#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 0.22 -7.33 1.61 0.13 -2.04 -3.45 132.00 121.14 1xsa h PRO 2 Ca 0.00 -0.16 -0.51 0.00 -0.87 0.00 0.00 66.00 64.46 1xsa h PRO 2 Cb 0.00 0.03 0.11 0.00 0.13 0.00 0.00 31.00 31.26 1xsa h PRO 2 CO 0.00 0.78 0.35 -0.51 -0.23 0.00 0.00 178.00 178.39 1xsa s LEU 3 N -7.86 3.09 0.39 1.56 1.43 -1.26 -4.87 118.68 111.16 1xsa s LEU 3 Ca -0.04 1.66 0.22 0.00 -1.03 0.00 0.00 54.13 54.95 1xsa s LEU 3 Cb 0.12 -4.48 1.29 0.00 0.03 0.00 0.00 46.19 43.14 1xsa s LEU 3 CO 0.80 -1.62 1.63 1.23 0.23 0.00 0.00 176.35 178.62 1xsa h GLY 4 N -0.84 1.79 0.00 -3.19 0.00 -1.88 -3.45 103.07 95.50 1xsa h GLY 4 Ca -0.44 -0.17 0.00 0.00 0.00 0.00 0.00 47.33 46.73 1xsa h GLY 4 CO 0.55 -0.52 0.00 1.44 0.00 0.00 0.00 176.54 178.01 1xsa n SER 5 N -4.95 0.00 -3.77 0.19 7.64 -1.26 -4.92 113.62 106.55 1xsa n SER 5 Ca 0.35 0.00 -0.28 0.00 1.01 0.00 0.00 58.87 59.95 1xsa n SER 5 Cb 1.24 0.00 0.25 0.00 -1.01 0.00 0.00 64.21 64.68 1xsa n SER 5 CO 0.00 0.00 0.00 0.23 -3.01 0.00 0.00 175.04 172.26 1xsa n MET 6 N 0.00 -3.45 -3.40 1.43 0.00 -1.26 -4.81 117.12 105.63 1xsa n MET 6 Ca 0.00 -1.01 -0.35 0.00 0.00 0.00 0.00 57.70 56.34 1xsa n MET 6 Cb 0.00 -1.88 -0.06 0.00 0.00 0.00 0.00 33.22 31.28 1xsa n MET 6 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 175.97 175.97 1xsa s ALA 7 N -2.20 3.60 0.00 3.04 0.00 -1.26 -4.96 121.76 119.98 1xsa s ALA 7 Ca 0.61 -0.19 0.00 0.00 0.00 0.00 0.00 51.96 52.38 1xsa s ALA 7 Cb -0.15 -2.47 0.00 0.00 0.00 0.00 0.00 23.12 20.50 1xsa s ALA 7 CO 0.56 0.48 0.00 1.28 0.00 0.00 0.00 175.76 178.08 1xsa n LEU 8 N 0.71 0.00 -4.36 0.00 4.77 -1.26 -4.90 117.00 111.96 1xsa n LEU 8 Ca -0.05 0.00 -0.36 0.00 -0.03 0.00 0.00 56.01 55.57 1xsa n LEU 8 Cb 0.52 0.00 -0.13 0.00 -2.33 0.00 0.00 43.42 41.48 1xsa n LEU 8 CO 0.43 -0.41 -0.34 -0.60 -1.33 0.00 0.00 177.39 175.14 1xsa s ARG 9 N -0.82 3.43 0.52 3.23 3.52 -1.25 0.28 118.95 127.85 1xsa s ARG 9 Ca 0.00 -0.61 0.04 0.00 -0.13 0.00 0.00 55.73 55.04 1xsa s ARG 9 Cb 0.00 -3.16 0.01 0.00 -1.56 0.00 0.00 34.95 30.24 1xsa s ARG 9 CO 0.00 -0.23 0.25 0.00 -0.81 0.00 0.00 175.30 174.51 1xsa s ALA 10 N 1.53 4.22 -0.03 6.12 0.00 1.38 -2.29 121.76 132.68 1xsa s ALA 10 Ca 0.06 -1.10 -0.04 0.00 0.00 0.00 0.00 51.96 50.87 1xsa s ALA 10 Cb -0.15 -0.45 0.01 0.00 0.00 0.00 0.00 23.12 22.53 1xsa s ALA 10 CO -0.00 -0.28 0.11 0.00 0.00 0.00 0.00 175.76 175.59 1xsa s GLY 12 N -0.19 1.84 -0.14 0.00 0.00 1.15 -3.03 107.32 106.96 1xsa s GLY 12 Ca -0.03 -1.80 0.02 0.00 0.00 0.00 0.00 44.72 42.91 1xsa s GLY 12 CO 0.00 -1.50 -0.21 1.08 0.00 0.00 0.00 173.10 172.47 1xsa s LEU 13 N -3.29 2.18 -0.98 0.66 1.43 -1.25 -1.89 118.68 115.54 1xsa s LEU 13 Ca 0.38 -0.58 -0.24 0.00 -1.03 0.00 0.00 54.13 52.67 1xsa s LEU 13 Cb 0.06 -1.46 -0.01 0.00 0.03 0.00 0.00 46.19 44.80 1xsa s LEU 13 CO 0.17 0.09 1.77 -0.63 0.23 0.00 0.00 176.35 177.98 1xsa s ILE 14 N 0.78 3.64 0.11 -0.59 -1.09 1.09 -4.68 121.20 120.45 1xsa s ILE 14 Ca -0.08 -0.60 -0.26 0.00 -2.23 0.00 0.00 60.65 57.49 1xsa s ILE 14 Cb -0.16 -4.44 -0.07 0.00 -1.58 0.00 0.00 42.46 36.22 1xsa s ILE 14 CO -0.01 -1.32 0.80 -0.63 -1.23 0.00 0.00 174.94 172.55 1xsa s ILE 15 N 8.24 4.53 0.08 2.92 1.01 -1.26 -1.02 121.20 135.71 1xsa s ILE 15 Ca 0.61 1.72 -0.18 0.00 0.00 0.00 0.00 60.65 62.80 1xsa s ILE 15 Cb -0.04 -4.15 0.04 0.00 0.01 0.00 0.00 42.46 38.32 1xsa s ILE 15 CO -0.02 0.43 0.43 0.72 0.00 0.00 0.00 174.94 176.49 1xsa s PHE 16 N -0.54 -0.27 -0.11 3.97 -0.12 -0.59 -2.38 117.98 117.94 1xsa s PHE 16 Ca 0.38 0.13 0.01 0.00 -0.05 0.00 0.00 56.93 57.40 1xsa s PHE 16 Cb -0.22 0.26 0.02 0.00 -0.63 0.00 0.00 43.02 42.45 1xsa s PHE 16 CO 0.25 -0.64 -0.14 0.50 -0.05 0.00 0.00 175.22 175.14 1xsa s ARG 17 N -3.05 2.15 -0.21 1.99 6.06 -0.82 -2.86 118.95 122.21 1xsa s ARG 17 Ca -0.02 -0.53 -0.10 0.00 -2.50 0.00 0.00 55.73 52.59 1xsa s ARG 17 Cb 0.00 -1.87 -0.05 0.00 0.06 0.00 0.00 34.95 33.09 1xsa s ARG 17 CO -0.07 -0.10 0.13 -0.98 -2.50 0.00 0.00 175.30 171.79 1xsa s ARG 18 N 1.10 4.12 0.74 5.12 1.70 -1.24 -1.95 118.95 128.55 1xsa s ARG 18 Ca -0.04 -0.25 -0.03 0.00 -0.47 0.00 0.00 55.73 54.93 1xsa s ARG 18 Cb -0.14 -3.44 0.15 0.00 -0.57 0.00 0.00 34.95 30.95 1xsa s ARG 18 CO -0.03 0.21 1.02 0.00 -1.08 0.00 0.00 175.30 175.41 1xsa h LEU 20 N 0.00 1.04 -7.35 0.00 3.38 -1.98 -3.46 115.31 106.93 1xsa h LEU 20 Ca -0.33 -0.03 0.15 0.00 0.09 0.00 0.00 57.88 57.76 1xsa h LEU 20 Cb 1.16 -0.26 -0.11 0.00 0.09 0.00 0.00 40.66 41.54 1xsa h LEU 20 CO 0.33 0.75 0.49 -0.51 0.09 0.00 0.00 178.44 179.60 1xsa s ILE 21 N -6.01 0.00 0.34 1.22 1.10 -1.26 -5.06 121.20 111.53 1xsa s ILE 21 Ca -0.12 -0.35 -0.29 0.00 -0.51 0.00 0.00 60.65 59.38 1xsa s ILE 21 Cb 0.18 -1.54 -0.11 0.00 0.15 0.00 0.00 42.46 41.14 1xsa s ILE 21 CO 0.81 0.00 1.54 -2.65 -2.11 0.00 0.00 174.94 172.52 1xsa n PRO 22 N -0.37 2.69 0.00 3.50 -0.02 -1.26 -4.22 135.00 135.32 1xsa n PRO 22 Ca -0.07 0.95 0.00 0.00 -2.02 0.00 0.00 63.50 62.35 1xsa n PRO 22 Cb 0.61 -2.70 0.00 0.00 -0.02 0.00 0.00 33.50 31.39 1xsa n PRO 22 CO 0.00 0.00 0.00 1.63 1.98 0.00 0.00 175.50 179.11 1xsa n LYS 23 N 1.27 0.00 -0.08 -0.52 4.01 -1.26 -4.87 118.16 116.70 1xsa n LYS 23 Ca 0.05 0.00 -0.13 0.00 -0.51 0.00 0.00 58.31 57.71 1xsa n LYS 23 Cb 0.38 0.00 -0.14 0.00 -0.51 0.00 0.00 35.03 34.75 1xsa n LYS 23 CO 0.00 0.00 0.00 1.33 -1.11 0.00 0.00 177.40 177.62 1xsa n VAL 24 N 0.00 1.50 0.00 -0.18 0.24 -1.26 -4.87 118.33 113.76 1xsa n VAL 24 Ca 0.00 -0.74 0.00 0.00 -2.04 0.00 0.00 64.34 61.56 1xsa n VAL 24 Cb 0.00 -0.97 0.00 0.00 -1.47 0.00 0.00 33.84 31.40 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 -3.02 0.00 -0.02 -1.34 5.75 -1.26 -4.94 116.55 111.71 1xsa n ASP 25 Ca -0.34 0.00 0.15 0.00 -0.01 0.00 0.00 54.79 54.59 1xsa n ASP 25 Cb 1.08 0.00 0.74 0.00 -1.03 0.00 0.00 41.12 41.91 1xsa n ASP 25 CO 0.00 0.00 0.00 0.59 -0.11 0.00 0.00 177.20 177.68 1xsa n ASN 26 N 0.00 0.10 -1.60 -1.12 3.02 -1.26 -4.98 115.26 109.41 1xsa n ASN 26 Ca 0.00 -0.28 0.00 0.00 -0.03 0.00 0.00 54.58 54.27 1xsa n ASN 26 Cb 0.00 -0.22 0.00 0.00 -0.61 0.00 0.00 39.78 38.95 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 -1.21 -8.62 0.23 6.41 5.03 -1.26 -4.44 115.26 111.41 1xsa n ASN 27 Ca 0.15 1.67 0.06 0.00 0.87 0.00 0.00 54.58 57.33 1xsa n ASN 27 Cb 0.24 -5.06 0.53 0.00 -1.02 0.00 0.00 39.78 34.47 1xsa n ASN 27 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.26 175.43 1xsa h ALA 28 N 0.71 1.62 -3.12 5.41 0.00 -1.89 -3.42 119.26 118.57 1xsa h ALA 28 Ca 0.00 -0.17 -0.61 0.00 0.00 0.00 0.00 54.91 54.13 1xsa h ALA 28 Cb 0.62 -0.03 -0.11 0.00 0.00 0.00 0.00 17.79 18.28 1xsa h ALA 28 CO 0.00 0.23 -0.46 0.42 0.00 0.00 0.00 179.25 179.44 1xsa s ILE 29 N -4.55 5.40 0.10 0.00 1.01 -1.25 0.14 121.20 122.05 1xsa s ILE 29 Ca -0.04 0.26 0.03 0.00 0.00 0.00 0.00 60.65 60.90 1xsa s ILE 29 Cb 0.15 -3.49 -0.04 0.00 0.01 0.00 0.00 42.46 39.10 1xsa s ILE 29 CO 0.68 0.47 -0.08 -1.61 0.00 0.00 0.00 174.94 174.40 1xsa s GLU 30 N 0.10 0.84 0.00 2.79 2.02 -0.82 -4.51 118.70 119.11 1xsa s GLU 30 Ca 0.11 -1.25 0.03 0.00 0.02 0.00 0.00 54.97 53.88 1xsa s GLU 30 Cb -0.12 -0.35 -0.03 0.00 0.10 0.00 0.00 34.13 33.73 1xsa s GLU 30 CO 0.00 0.03 -0.06 -0.06 0.02 0.00 0.00 175.26 175.19 1xsa s PHE 31 N -3.06 2.90 -0.36 1.61 0.08 1.12 -1.94 117.98 118.34 1xsa s PHE 31 Ca 0.09 -0.03 -0.09 0.00 0.12 0.00 0.00 56.93 57.02 1xsa s PHE 31 Cb 0.01 -1.62 0.04 0.00 -0.57 0.00 0.00 43.02 40.88 1xsa s PHE 31 CO -0.02 0.38 0.16 -1.17 -0.10 0.00 0.00 175.22 174.47 1xsa s LEU 32 N -1.40 4.56 0.36 -0.37 2.96 -1.00 -1.05 118.68 122.74 1xsa s LEU 32 Ca 0.17 -1.10 0.08 0.00 -0.22 0.00 0.00 54.13 53.06 1xsa s LEU 32 Cb -0.11 -1.95 -0.04 0.00 0.50 0.00 0.00 46.19 44.59 1xsa s LEU 32 CO 0.07 -0.37 0.22 -0.76 -1.32 0.00 0.00 176.35 174.19 1xsa s LEU 33 N 1.47 3.32 -0.03 -0.68 1.43 -1.16 -4.66 118.68 118.38 1xsa s LEU 33 Ca 0.00 -0.77 0.04 0.00 -1.03 0.00 0.00 54.13 52.38 1xsa s LEU 33 Cb -0.20 -1.83 -0.01 0.00 0.03 0.00 0.00 46.19 44.19 1xsa s LEU 33 CO 0.05 -0.41 -0.15 -0.76 0.23 0.00 0.00 176.35 175.30 1xsa s LEU 34 N -3.93 1.95 -0.42 1.79 1.43 0.04 -2.83 118.68 116.70 1xsa s LEU 34 Ca 0.41 -0.30 -0.13 0.00 -1.03 0.00 0.00 54.13 53.08 1xsa s LEU 34 Cb -0.02 -0.84 0.05 0.00 0.03 0.00 0.00 46.19 45.40 1xsa s LEU 34 CO 0.24 0.16 0.29 -1.58 0.23 0.00 0.00 176.35 175.69 1xsa s GLN 35 N -0.12 2.86 0.04 1.70 0.74 0.43 -0.55 119.66 124.76 1xsa s GLN 35 Ca 0.01 -1.20 -0.30 0.00 0.05 0.00 0.00 55.36 53.91 1xsa s GLN 35 Cb -0.09 -3.91 -0.07 0.00 1.10 0.00 0.00 33.01 30.04 1xsa s GLN 35 CO 0.01 -0.85 1.60 0.00 -0.55 0.00 0.00 175.29 175.50 1xsa s ALA 36 N 1.59 3.65 -1.03 1.58 0.00 -0.91 -3.24 121.76 123.40 1xsa s ALA 36 Ca 0.03 1.10 0.23 0.00 0.00 0.00 0.00 51.96 53.32 1xsa s ALA 36 Cb -0.21 -3.68 0.18 0.00 0.00 0.00 0.00 23.12 19.41 1xsa s ALA 36 CO 0.07 -1.11 1.19 0.45 0.00 0.00 0.00 175.76 176.36 1xsa n SER 37 N 5.77 0.75 -0.91 0.00 2.88 -1.26 -2.84 113.62 118.01 1xsa n SER 37 Ca 0.15 -0.61 0.06 0.00 -1.33 0.00 0.00 58.87 57.15 1xsa n SER 37 Cb 0.42 0.58 0.20 0.00 -0.75 0.00 0.00 64.21 64.66 1xsa n SER 37 CO 0.00 0.00 0.00 -0.90 -1.23 0.00 0.00 175.04 172.91 1xsa n ASP 38 N -1.46 2.64 0.00 -3.46 3.85 -1.26 -4.84 116.55 112.02 1xsa n ASP 38 Ca 0.05 -2.11 0.00 0.00 -0.71 0.00 0.00 54.79 52.02 1xsa n ASP 38 Cb 0.33 -0.36 0.00 0.00 -1.35 0.00 0.00 41.12 39.75 1xsa n ASP 38 CO 0.00 0.00 0.00 0.61 -1.01 0.00 0.00 177.20 176.80 1xsa n GLY 39 N 1.04 4.02 1.15 6.12 0.00 -1.25 -5.00 105.19 111.26 1xsa n GLY 39 Ca 0.15 -0.49 0.11 0.00 0.00 0.00 0.00 46.02 45.79 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 0.63 -1.76 -0.61 -0.00 -1.26 -4.97 119.36 111.38 1xsa n ILE 40 Ca 0.00 -0.78 -0.00 0.00 -0.00 0.00 0.00 62.75 61.97 1xsa n ILE 40 Cb 0.00 0.75 0.00 0.00 -0.00 0.00 0.00 39.64 40.39 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 1.41 -0.54 -4.44 4.28 8.25 -1.13 -5.08 115.22 117.96 1xsa n HIS 41 Ca 0.20 0.21 -0.29 0.00 -0.26 0.00 0.00 57.72 57.58 1xsa n HIS 41 Cb 0.58 -1.95 -0.13 0.00 1.12 0.00 0.00 29.99 29.60 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 -2.51 2.34 -0.11 4.41 -3.43 -1.25 -4.89 115.29 109.85 1xsa s HIS 42 Ca 0.01 -0.37 -0.14 0.00 -0.80 0.00 0.00 55.06 53.76 1xsa s HIS 42 Cb -0.00 -1.28 -0.05 0.00 -1.43 0.00 0.00 32.58 29.82 1xsa s HIS 42 CO 0.13 0.32 0.34 -1.58 -2.00 0.00 0.00 174.74 171.95 1xsa s TRP 43 N -1.04 3.55 -0.18 0.38 0.52 -1.26 -2.14 118.94 118.77 1xsa s TRP 43 Ca 0.14 0.75 -0.29 0.00 0.02 0.00 0.00 56.10 56.72 1xsa s TRP 43 Cb -0.10 -2.33 0.12 0.00 -1.15 0.00 0.00 33.47 30.01 1xsa s TRP 43 CO 0.06 0.38 0.98 -0.08 0.02 0.00 0.00 176.95 178.31 1xsa s THR 44 N -0.05 0.00 0.97 2.01 -1.32 0.29 -4.54 115.64 113.00 1xsa s THR 44 Ca 0.20 0.00 -0.11 0.00 -1.21 0.00 0.00 61.69 60.57 1xsa s THR 44 Cb -0.14 -1.00 0.18 0.00 -1.51 0.00 0.00 72.50 70.02 1xsa s THR 44 CO 0.08 0.00 1.12 -2.84 -2.21 0.00 0.00 174.62 170.76 1xsa s PRO 45 N -0.77 0.57 -0.68 7.08 0.02 -1.26 -0.78 135.00 139.18 1xsa s PRO 45 Ca -0.01 1.37 -0.26 0.00 0.02 0.00 0.00 61.00 62.12 1xsa s PRO 45 Cb -0.02 -1.69 -0.04 0.00 0.02 0.00 0.00 34.50 32.77 1xsa s PRO 45 CO 0.00 -2.88 1.99 -1.25 -0.33 0.00 0.00 177.00 174.54 1xsa s PRO 46 N -4.61 2.47 -0.00 5.54 0.04 -1.26 -4.80 135.00 132.38 1xsa s PRO 46 Ca 0.67 0.48 0.01 0.00 0.04 0.00 0.00 61.00 62.19 1xsa s PRO 46 Cb -0.23 -4.61 -0.00 0.00 0.04 0.00 0.00 34.50 29.69 1xsa s PRO 46 CO 0.60 -3.08 -0.02 -1.59 0.04 0.00 0.00 177.00 172.94 1xsa s LYS 47 N 7.32 0.14 0.21 4.56 -2.85 -1.26 -3.01 119.74 124.85 1xsa s LYS 47 Ca 0.74 -0.07 0.07 0.00 -1.00 0.00 0.00 55.97 55.70 1xsa s LYS 47 Cb -0.12 -0.13 -0.05 0.00 -2.06 0.00 0.00 37.83 35.48 1xsa s LYS 47 CO 0.15 0.03 -0.11 0.20 0.10 0.00 0.00 175.35 175.73 1xsa s GLY 48 N -0.07 1.47 1.05 0.59 0.00 -1.17 -4.94 107.32 104.26 1xsa s GLY 48 Ca 0.00 -1.70 -0.12 0.00 0.00 0.00 0.00 44.72 42.91 1xsa s GLY 48 CO -0.00 -1.74 1.07 -1.58 0.00 0.00 0.00 173.10 170.85 1xsa s HIS 49 N -3.08 1.68 -0.22 1.90 2.46 -1.26 -2.50 115.29 114.28 1xsa s HIS 49 Ca 0.24 1.27 -0.10 0.00 0.47 0.00 0.00 55.06 56.94 1xsa s HIS 49 Cb 0.01 -3.17 -0.05 0.00 -0.13 0.00 0.00 32.58 29.24 1xsa s HIS 49 CO 0.07 -3.29 0.13 0.54 -2.47 0.00 0.00 174.74 169.72 1xsa s VAL 50 N -2.65 5.22 0.30 0.89 0.11 -0.97 -4.78 120.40 118.52 1xsa s VAL 50 Ca 0.67 0.13 -0.02 0.00 -2.93 0.00 0.00 61.98 59.82 1xsa s VAL 50 Cb -0.22 -3.40 -0.04 0.00 -1.53 0.00 0.00 36.38 31.18 1xsa s VAL 50 CO 0.61 0.40 0.53 -1.83 -3.33 0.00 0.00 175.10 171.48 1xsa s GLU 51 N 0.73 3.55 0.00 1.54 -1.05 -1.26 -4.84 118.70 117.37 1xsa s GLU 51 Ca 0.07 -0.19 0.00 0.00 -0.15 0.00 0.00 54.97 54.70 1xsa s GLU 51 Cb -0.13 -2.68 0.00 0.00 -0.44 0.00 0.00 34.13 30.89 1xsa s GLU 51 CO 0.02 0.20 0.13 -0.35 0.95 0.00 0.00 175.26 176.21 1xsa n PRO 52 N -1.29 0.00 0.00 -4.83 -0.04 -1.26 -1.73 135.00 125.85 1xsa n PRO 52 Ca -0.03 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.43 1xsa n PRO 52 Cb 0.55 -1.14 0.00 0.00 -0.04 0.00 0.00 33.50 32.87 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 -0.61 0.00 3.90 0.55 0.00 -1.26 -5.05 105.19 102.72 1xsa n GLY 53 Ca 0.00 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.73 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 -1.91 3.65 0.75 1.61 -1.05 -0.71 -5.08 118.70 115.97 1xsa s GLU 54 Ca 0.00 0.22 -0.07 0.00 -0.15 0.00 0.00 54.97 54.97 1xsa s GLU 54 Cb 0.00 -2.47 0.11 0.00 -0.44 0.00 0.00 34.13 31.32 1xsa s GLU 54 CO 0.00 -0.01 1.06 0.34 0.95 0.00 0.00 175.26 177.60 1xsa s ASP 55 N -3.49 4.36 0.04 0.83 2.15 -1.26 -4.47 116.67 114.83 1xsa s ASP 55 Ca 0.47 0.17 -0.31 0.00 0.43 0.00 0.00 52.55 53.31 1xsa s ASP 55 Cb -0.10 -0.63 -0.18 0.00 -0.30 0.00 0.00 42.92 41.71 1xsa s ASP 55 CO 0.35 -1.88 1.35 0.44 -0.17 0.00 0.00 175.17 175.26 1xsa h ASP 56 N -0.76 -0.86 -0.34 -0.34 3.45 -1.98 0.24 116.42 115.83 1xsa h ASP 56 Ca -0.42 0.01 -0.13 0.00 0.43 0.00 0.00 57.03 56.92 1xsa h ASP 56 Cb 1.28 0.22 -0.01 0.00 -0.56 0.00 0.00 39.33 40.27 1xsa h ASP 56 CO 0.50 -0.52 -0.28 0.25 -1.57 0.00 0.00 179.24 177.61 1xsa h LEU 57 N -1.17 0.84 -1.63 1.55 5.85 -1.96 -2.13 115.31 116.65 1xsa h LEU 57 Ca -0.10 -0.45 0.13 0.00 0.84 0.00 0.00 57.88 58.30 1xsa h LEU 57 Cb 0.80 -0.23 -0.04 0.00 0.37 0.00 0.00 40.66 41.55 1xsa h LEU 57 CO 0.17 1.11 0.47 -0.33 -0.34 0.00 0.00 178.44 179.52 1xsa h GLU 58 N 0.57 0.37 -0.30 1.25 4.39 -1.93 0.63 114.58 119.55 1xsa h GLU 58 Ca 0.06 -0.02 -0.05 0.00 0.34 0.00 0.00 59.36 59.68 1xsa h GLU 58 Cb 0.85 -0.08 -0.01 0.00 -0.10 0.00 0.00 28.75 29.41 1xsa h GLU 58 CO 0.07 0.24 -0.03 1.15 -1.16 0.00 0.00 179.01 179.29 1xsa h THR 59 N 0.38 1.27 -0.43 1.13 2.02 0.02 0.81 112.91 118.10 1xsa h THR 59 Ca 0.33 -1.01 -0.01 0.00 0.77 0.00 0.00 66.41 66.50 1xsa h THR 59 Cb 0.78 1.32 -0.02 0.00 -1.74 0.00 0.00 68.15 68.49 1xsa h THR 59 CO -0.10 0.32 0.23 0.00 0.37 0.00 0.00 175.52 176.35 1xsa h ALA 60 N 0.82 0.55 -0.48 6.16 0.00 0.26 0.15 119.26 126.72 1xsa h ALA 60 Ca 0.08 -0.09 -0.04 0.00 0.00 0.00 0.00 54.91 54.87 1xsa h ALA 60 Cb 0.48 -0.17 -0.02 0.00 0.00 0.00 0.00 17.79 18.08 1xsa h ALA 60 CO 0.02 0.07 0.14 -0.07 0.00 0.00 0.00 179.25 179.42 1xsa h LEU 61 N 0.56 0.64 0.14 0.00 3.38 0.32 0.58 115.31 120.93 1xsa h LEU 61 Ca 0.15 -0.09 -0.01 0.00 0.09 0.00 0.00 57.88 58.02 1xsa h LEU 61 Cb 0.06 -0.17 0.00 0.00 0.09 0.00 0.00 40.66 40.64 1xsa h LEU 61 CO -0.02 0.62 -0.07 -0.09 0.09 0.00 0.00 178.44 178.97 1xsa h ARG 62 N 0.69 -0.18 -0.13 1.13 2.43 0.19 -2.60 114.38 115.92 1xsa h ARG 62 Ca 0.16 0.01 -0.14 0.00 -0.81 0.00 0.00 59.98 59.20 1xsa h ARG 62 Cb 0.21 0.04 -0.01 0.00 -0.42 0.00 0.00 29.97 29.79 1xsa h ARG 62 CO -0.01 0.02 -0.54 0.00 -1.51 0.00 0.00 179.97 177.94 1xsa h ALA 63 N 0.48 0.84 -0.53 2.80 0.00 -0.43 -1.38 119.26 121.05 1xsa h ALA 63 Ca -0.02 -0.50 0.09 0.00 0.00 0.00 0.00 54.91 54.48 1xsa h ALA 63 Cb 0.28 -0.09 -0.07 0.00 0.00 0.00 0.00 17.79 17.91 1xsa h ALA 63 CO 0.03 0.68 0.11 1.15 0.00 0.00 0.00 179.25 181.22 1xsa h THR 64 N 0.28 0.70 0.02 0.00 2.02 0.31 1.02 112.91 117.27 1xsa h THR 64 Ca 0.01 -0.08 -0.07 0.00 0.77 0.00 0.00 66.41 67.03 1xsa h THR 64 Cb 1.04 0.43 0.01 0.00 -1.74 0.00 0.00 68.15 67.88 1xsa h THR 64 CO 0.09 0.04 -0.30 0.06 0.37 0.00 0.00 175.52 175.79 1xsa h GLN 65 N 0.25 0.16 0.03 6.66 3.07 -0.54 -2.57 115.11 122.16 1xsa h GLN 65 Ca 0.27 -0.20 -0.00 0.00 0.09 0.00 0.00 58.65 58.80 1xsa h GLN 65 Cb 0.37 0.07 0.00 0.00 0.08 0.00 0.00 27.48 28.00 1xsa h GLN 65 CO -0.35 0.99 -0.02 1.49 0.09 0.00 0.00 178.83 181.04 1xsa h GLU 66 N -0.58 -0.04 -0.09 0.06 4.81 -0.94 2.97 114.58 120.77 1xsa h GLU 66 Ca -0.04 0.00 -0.12 0.00 -0.13 0.00 0.00 59.36 59.07 1xsa h GLU 66 Cb 1.12 0.01 -0.01 0.00 0.63 0.00 0.00 28.75 30.49 1xsa h GLU 66 CO 0.06 0.39 -0.50 0.93 -0.73 0.00 0.00 179.01 179.16 1xsa h GLU 67 N -0.49 0.22 0.00 1.92 5.08 0.92 -1.78 114.58 120.46 1xsa h GLU 67 Ca -0.00 -0.12 -0.04 0.00 -1.00 0.00 0.00 59.36 58.19 1xsa h GLU 67 Cb 0.45 0.01 -0.01 0.00 0.50 0.00 0.00 28.75 29.70 1xsa h GLU 67 CO 0.01 0.67 -1.30 0.00 -1.00 0.00 0.00 179.01 177.39 1xsa n ALA 68 N -2.47 2.07 -0.14 3.43 0.00 -1.00 -4.36 120.51 118.04 1xsa n ALA 68 Ca -0.02 -0.22 0.00 0.00 0.00 0.00 0.00 53.44 53.20 1xsa n ALA 68 Cb 0.54 -0.05 0.00 0.00 0.00 0.00 0.00 19.45 19.94 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 2.39 0.79 3.55 0.00 0.00 0.99 0.16 105.19 113.07 1xsa n GLY 69 Ca -0.04 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.61 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 -2.11 4.90 0.45 -0.61 1.01 -1.03 -4.25 121.20 119.56 1xsa s ILE 70 Ca 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 60.65 60.66 1xsa s ILE 70 Cb 0.00 -3.31 -0.02 0.00 0.01 0.00 0.00 42.46 39.14 1xsa s ILE 70 CO 0.00 0.31 0.70 -1.83 0.00 0.00 0.00 174.94 174.12 1xsa s GLU 71 N 1.52 3.33 0.57 2.79 -1.05 -1.26 -0.74 118.70 123.85 1xsa s GLU 71 Ca 0.06 -0.16 0.30 0.00 -0.15 0.00 0.00 54.97 55.03 1xsa s GLU 71 Cb -0.15 -2.50 1.72 0.00 -0.44 0.00 0.00 34.13 32.76 1xsa s GLU 71 CO 0.07 -0.17 2.19 0.00 0.95 0.00 0.00 175.26 178.29 1xsa h ALA 72 N 0.38 1.38 -0.80 -0.84 0.00 -1.88 -2.04 119.26 115.46 1xsa h ALA 72 Ca -0.47 -0.04 0.16 0.00 0.00 0.00 0.00 54.91 54.55 1xsa h ALA 72 Cb 1.23 -0.01 -0.06 0.00 0.00 0.00 0.00 17.79 18.95 1xsa h ALA 72 CO 0.60 0.06 0.53 0.78 0.00 0.00 0.00 179.25 181.22 1xsa h GLY 73 N 0.36 0.80 -1.93 0.00 0.00 -2.00 0.91 103.07 101.21 1xsa h GLY 73 Ca -0.00 -0.20 0.00 0.00 0.00 0.00 0.00 47.33 47.13 1xsa h GLY 73 CO 0.01 0.06 0.00 0.61 0.00 0.00 0.00 176.54 177.21 1xsa n GLN 74 N -4.49 2.20 -4.43 4.80 10.64 -0.78 -4.93 117.38 120.38 1xsa n GLN 74 Ca 0.16 -2.01 -0.30 0.00 -1.83 0.00 0.00 57.00 53.02 1xsa n GLN 74 Cb 0.55 -1.44 -0.11 0.00 -0.86 0.00 0.00 30.24 28.37 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 -1.55 2.81 -0.25 2.61 1.43 0.31 -2.24 118.68 121.80 1xsa s LEU 75 Ca 0.31 -0.42 -0.01 0.00 -1.03 0.00 0.00 54.13 52.98 1xsa s LEU 75 Cb 0.19 -1.64 0.03 0.00 0.03 0.00 0.00 46.19 44.80 1xsa s LEU 75 CO 0.28 0.22 -0.07 -0.89 0.23 0.00 0.00 176.35 176.12 1xsa s THR 76 N -1.06 2.81 -0.93 5.49 2.01 -0.89 -4.82 115.64 118.24 1xsa s THR 76 Ca 0.17 -1.07 -0.24 0.00 0.31 0.00 0.00 61.69 60.87 1xsa s THR 76 Cb -0.11 -2.44 -0.04 0.00 0.01 0.00 0.00 72.50 69.93 1xsa s THR 76 CO 0.09 0.19 1.89 -0.63 -0.69 0.00 0.00 174.62 175.47 1xsa s ILE 77 N 1.31 3.51 0.37 1.82 -1.09 -1.26 -2.56 121.20 123.30 1xsa s ILE 77 Ca -0.00 -0.46 0.15 0.00 -2.23 0.00 0.00 60.65 58.11 1xsa s ILE 77 Cb -0.17 -4.16 0.36 0.00 -1.58 0.00 0.00 42.46 36.92 1xsa s ILE 77 CO -0.05 -1.06 1.76 0.40 -1.23 0.00 0.00 174.94 174.76 1xsa h ILE 78 N 7.13 0.54 0.00 2.92 5.03 -1.60 -3.45 117.51 128.08 1xsa h ILE 78 Ca 0.12 -0.16 0.00 0.00 -0.12 0.00 0.00 64.86 64.70 1xsa h ILE 78 Cb 1.00 0.03 0.00 0.00 -3.03 0.00 0.00 36.82 34.82 1xsa h ILE 78 CO 1.24 0.09 0.00 1.21 -0.68 0.00 0.00 178.15 180.00 1xsa n GLU 79 N -4.70 0.00 0.00 2.37 2.13 -1.22 -4.81 120.64 114.42 1xsa n GLU 79 Ca 0.25 0.00 0.00 0.00 0.66 0.00 0.00 57.16 58.07 1xsa n GLU 79 Cb 0.82 0.00 0.00 0.00 0.27 0.00 0.00 31.44 32.53 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 0.21 3.46 8.31 0.00 -1.26 -4.39 105.19 111.52 1xsa n GLY 80 Ca 0.00 -0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.64 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 3.13 -0.24 1.61 2.19 -1.26 -5.04 117.98 118.37 1xsa s PHE 81 Ca 0.00 -0.41 -0.03 0.00 0.33 0.00 0.00 56.93 56.82 1xsa s PHE 81 Cb 0.00 -2.29 0.13 0.00 -1.31 0.00 0.00 43.02 39.55 1xsa s PHE 81 CO 0.00 -0.37 0.38 0.21 1.83 0.00 0.00 175.22 177.27 1xsa s LYS 82 N 1.63 0.34 0.21 10.12 2.36 -1.26 -3.85 119.74 129.29 1xsa s LYS 82 Ca 0.06 0.58 -0.07 0.00 -2.55 0.00 0.00 55.97 53.99 1xsa s LYS 82 Cb -0.16 -0.41 -0.02 0.00 -1.05 0.00 0.00 37.83 36.19 1xsa s LYS 82 CO 0.05 -0.60 0.29 1.03 1.55 0.00 0.00 175.35 177.66 1xsa s ARG 83 N 2.55 1.32 -0.48 4.03 1.81 -1.25 -5.00 118.95 121.93 1xsa s ARG 83 Ca 0.11 -1.41 -0.24 0.00 -1.72 0.00 0.00 55.73 52.47 1xsa s ARG 83 Cb -0.15 0.36 0.03 0.00 -0.45 0.00 0.00 34.95 34.74 1xsa s ARG 83 CO -0.15 -0.49 0.89 -1.21 -0.68 0.00 0.00 175.30 173.66 1xsa s GLU 84 N -4.07 3.44 0.08 3.54 8.01 -1.26 -2.32 118.70 126.12 1xsa s GLU 84 Ca 0.29 -0.02 -0.30 0.00 0.01 0.00 0.00 54.97 54.94 1xsa s GLU 84 Cb 0.03 -3.96 -0.05 0.00 -4.31 0.00 0.00 34.13 25.84 1xsa s GLU 84 CO 0.09 -1.27 1.07 -1.17 0.01 0.00 0.00 175.26 173.99 1xsa s LEU 85 N 3.69 4.42 -0.05 1.80 2.96 7.60 -4.69 118.68 134.40 1xsa s LEU 85 Ca 0.33 1.89 0.02 0.00 -0.22 0.00 0.00 54.13 56.15 1xsa s LEU 85 Cb -0.11 -3.58 0.02 0.00 0.50 0.00 0.00 46.19 43.01 1xsa s LEU 85 CO 0.24 -0.28 -0.08 0.20 -1.32 0.00 0.00 176.35 175.10 1xsa s ASN 86 N 0.60 1.28 0.08 3.68 0.02 -1.26 0.23 114.94 119.58 1xsa s ASN 86 Ca 0.53 -0.20 -0.14 0.00 -1.02 0.00 0.00 52.86 52.03 1xsa s ASN 86 Cb -0.26 -0.56 0.02 0.00 0.02 0.00 0.00 41.25 40.47 1xsa s ASN 86 CO 0.30 0.00 0.32 -0.72 0.02 0.00 0.00 177.10 177.03 1xsa s TYR 87 N 0.68 -0.10 -0.20 2.20 1.13 -1.25 -4.64 117.35 115.17 1xsa s TYR 87 Ca -0.11 -0.16 0.12 0.00 -1.41 0.00 0.00 57.07 55.51 1xsa s TYR 87 Cb -0.14 0.13 0.41 0.00 -1.10 0.00 0.00 41.96 41.26 1xsa s TYR 87 CO 0.02 -0.59 1.21 1.33 -2.51 0.00 0.00 175.55 175.01 1xsa n VAL 88 N 0.14 2.14 -0.40 -3.49 0.24 -1.26 -3.94 118.33 111.77 1xsa n VAL 88 Ca -0.17 -3.14 0.34 0.00 -2.04 0.00 0.00 64.34 59.32 1xsa n VAL 88 Cb 0.62 -0.21 0.65 0.00 -1.47 0.00 0.00 33.84 33.43 1xsa n VAL 88 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 1xsa h ALA 89 N 0.94 2.81 -0.64 2.33 0.00 -1.92 3.11 119.26 125.88 1xsa h ALA 89 Ca -0.00 0.03 -0.10 0.00 0.00 0.00 0.00 54.91 54.84 1xsa h ALA 89 Cb 1.02 0.11 -0.06 0.00 0.00 0.00 0.00 17.79 18.86 1xsa h ALA 89 CO 0.00 -1.27 0.12 0.54 0.00 0.00 0.00 179.25 178.64 1xsa n ARG 90 N -4.44 4.35 -1.85 0.00 5.12 -1.26 -4.86 116.66 113.73 1xsa n ARG 90 Ca 0.31 -3.07 -0.20 0.00 -1.93 0.00 0.00 57.85 52.95 1xsa n ARG 90 Cb 1.26 -2.24 -0.06 0.00 -1.16 0.00 0.00 32.46 30.26 1xsa n ARG 90 CO 0.00 0.00 0.00 0.09 -1.93 0.00 0.00 177.63 175.79 1xsa n ASN 91 N 0.29 -5.48 -3.61 0.55 5.03 1.04 -4.90 115.26 108.18 1xsa n ASN 91 Ca 0.33 0.34 -0.28 0.00 0.87 0.00 0.00 54.58 55.84 1xsa n ASN 91 Cb 1.28 -4.76 -0.12 0.00 -1.02 0.00 0.00 39.78 35.16 1xsa n ASN 91 CO 0.00 0.00 0.00 -0.54 -1.83 0.00 0.00 177.26 174.89 1xsa s LYS 92 N -4.14 1.25 0.00 3.52 1.02 -1.25 -5.04 119.74 115.10 1xsa s LYS 92 Ca 0.00 -2.15 0.00 0.00 0.02 0.00 0.00 55.97 53.84 1xsa s LYS 92 Cb 0.00 -2.08 0.00 0.00 -0.52 0.00 0.00 37.83 35.23 1xsa s LYS 92 CO 0.00 -1.26 0.42 -2.30 -0.92 0.00 0.00 175.35 171.29 1xsa n PRO 93 N 3.16 0.00 -1.37 -1.68 -0.02 -1.25 -4.61 135.00 129.22 1xsa n PRO 93 Ca 0.17 0.42 0.03 0.00 -2.02 0.00 0.00 63.50 62.10 1xsa n PRO 93 Cb 0.39 -0.72 -0.02 0.00 -0.02 0.00 0.00 33.50 33.13 1xsa n PRO 93 CO 0.00 0.00 0.00 1.63 1.98 0.00 0.00 175.50 179.11 1xsa n LYS 94 N -1.50 -2.82 -4.02 -0.52 5.02 -1.26 -3.84 118.16 109.22 1xsa n LYS 94 Ca 0.00 2.22 -0.29 0.00 -2.02 0.00 0.00 58.31 58.21 1xsa n LYS 94 Cb 0.00 -3.00 -0.05 0.00 -0.02 0.00 0.00 35.03 31.95 1xsa n LYS 94 CO 0.00 0.00 0.00 0.99 -0.52 0.00 0.00 177.40 177.87 1xsa s THR 95 N -4.91 4.77 -0.00 -0.18 2.01 0.79 -4.14 115.64 113.98 1xsa s THR 95 Ca 0.00 -0.74 0.00 0.00 0.31 0.00 0.00 61.69 61.26 1xsa s THR 95 Cb 0.00 -3.34 0.01 0.00 0.01 0.00 0.00 72.50 69.17 1xsa s THR 95 CO 0.00 0.07 0.01 -0.69 -0.69 0.00 0.00 174.62 173.31 1xsa s VAL 96 N -1.51 -0.01 -0.12 3.82 1.01 0.64 0.41 120.40 124.65 1xsa s VAL 96 Ca 0.31 0.04 -0.01 0.00 0.00 0.00 0.00 61.98 62.32 1xsa s VAL 96 Cb -0.12 -0.02 -0.02 0.00 0.00 0.00 0.00 36.38 36.21 1xsa s VAL 96 CO 0.24 0.02 -0.08 -0.63 0.00 0.00 0.00 175.10 174.64 1xsa s ILE 97 N 0.20 3.50 -0.11 2.22 1.01 0.98 1.06 121.20 130.06 1xsa s ILE 97 Ca -0.02 -0.52 0.02 0.00 0.00 0.00 0.00 60.65 60.14 1xsa s ILE 97 Cb -0.02 -2.48 -0.01 0.00 0.01 0.00 0.00 42.46 39.96 1xsa s ILE 97 CO -0.01 0.54 -0.19 -0.31 0.00 0.00 0.00 174.94 174.97 1xsa s TYR 98 N -0.03 2.68 0.25 3.97 1.51 -0.98 0.36 117.35 125.11 1xsa s TYR 98 Ca -0.01 -0.87 0.11 0.00 -1.01 0.00 0.00 57.07 55.29 1xsa s TYR 98 Cb -0.14 -1.77 -0.05 0.00 -0.11 0.00 0.00 41.96 39.89 1xsa s TYR 98 CO 0.03 -0.33 -0.12 -1.58 -1.11 0.00 0.00 175.55 172.45 1xsa s TRP 99 N 0.35 2.49 0.02 2.71 0.51 -0.79 -3.79 118.94 120.45 1xsa s TRP 99 Ca -0.15 -0.28 -0.23 0.00 -2.12 0.00 0.00 56.10 53.32 1xsa s TRP 99 Cb -0.17 -1.13 -0.05 0.00 -0.81 0.00 0.00 33.47 31.31 1xsa s TRP 99 CO 0.07 0.62 0.70 -0.51 -0.51 0.00 0.00 176.95 177.33 1xsa s LEU 100 N -3.35 4.43 -0.01 2.99 1.43 -1.25 0.35 118.68 123.28 1xsa s LEU 100 Ca 0.28 1.33 -0.01 0.00 -1.03 0.00 0.00 54.13 54.70 1xsa s LEU 100 Cb -0.06 -3.12 -0.00 0.00 0.03 0.00 0.00 46.19 43.04 1xsa s LEU 100 CO 0.16 0.04 0.03 0.00 0.23 0.00 0.00 176.35 176.81 1xsa s ALA 101 N -0.04 -0.07 -0.08 4.21 0.00 -0.19 -1.40 121.76 124.19 1xsa s ALA 101 Ca 0.36 -0.05 0.04 0.00 0.00 0.00 0.00 51.96 52.31 1xsa s ALA 101 Cb -0.19 -0.01 0.00 0.00 0.00 0.00 0.00 23.12 22.92 1xsa s ALA 101 CO 0.21 -0.06 -0.21 -2.00 0.00 0.00 0.00 175.76 173.69 1xsa s GLU 102 N -0.38 2.57 -0.65 0.00 2.12 -1.06 -1.54 118.70 119.77 1xsa s GLU 102 Ca -0.04 -0.77 -0.25 0.00 0.36 0.00 0.00 54.97 54.27 1xsa s GLU 102 Cb -0.03 -2.02 0.05 0.00 0.26 0.00 0.00 34.13 32.39 1xsa s GLU 102 CO -0.00 0.19 1.08 0.14 -0.54 0.00 0.00 175.26 176.13 1xsa s VAL 103 N 0.28 4.13 -1.19 3.70 -7.23 -1.13 -2.10 120.40 116.86 1xsa s VAL 103 Ca -0.14 0.15 0.00 0.00 -1.81 0.00 0.00 61.98 60.19 1xsa s VAL 103 Cb -0.16 -4.72 0.00 0.00 0.56 0.00 0.00 36.38 32.05 1xsa s VAL 103 CO 0.06 -1.48 0.91 2.29 -0.31 0.00 0.00 175.10 176.57 1xsa n LYS 104 N 8.22 0.00 -3.42 4.82 2.85 -0.95 -3.84 118.16 125.84 1xsa n LYS 104 Ca 0.01 0.41 -0.44 0.00 -1.05 0.00 0.00 58.31 57.24 1xsa n LYS 104 Cb 0.47 -1.50 -0.06 0.00 -0.65 0.00 0.00 35.03 33.29 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 -2.81 6.04 0.52 -5.58 -0.00 -1.26 -4.90 116.67 108.67 1xsa s ASP 105 Ca 0.00 -2.00 0.23 0.00 -0.00 0.00 0.00 52.55 50.78 1xsa s ASP 105 Cb 0.00 -2.12 1.35 0.00 -0.00 0.00 0.00 42.92 42.15 1xsa s ASP 105 CO 0.00 -0.74 2.00 0.22 -0.00 0.00 0.00 175.17 176.65 1xsa h TYR 106 N 8.50 0.05 -0.66 4.23 5.03 -1.99 0.36 116.97 132.49 1xsa h TYR 106 Ca -0.20 0.00 -0.22 0.00 2.58 0.00 0.00 58.73 60.89 1xsa h TYR 106 Cb 1.08 -0.02 -0.13 0.00 1.55 0.00 0.00 36.73 39.21 1xsa h TYR 106 CO 0.73 0.02 0.23 -0.40 -1.32 0.00 0.00 178.16 177.43 1xsa n ASP 107 N -4.40 4.26 -4.23 -2.11 3.85 -1.26 -5.02 116.55 107.63 1xsa n ASP 107 Ca 0.09 -3.33 -0.38 0.00 -0.71 0.00 0.00 54.79 50.46 1xsa n ASP 107 Cb 0.55 -0.72 0.02 0.00 -1.35 0.00 0.00 41.12 39.63 1xsa n ASP 107 CO 0.00 0.00 0.00 0.55 -1.01 0.00 0.00 177.20 176.74 1xsa n VAL 108 N -0.46 0.25 -3.17 2.12 3.14 0.13 -4.82 118.33 115.50 1xsa n VAL 108 Ca 0.40 -0.49 -0.43 0.00 -2.96 0.00 0.00 64.34 60.85 1xsa n VAL 108 Cb 1.31 -0.09 -0.07 0.00 -1.06 0.00 0.00 33.84 33.94 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 -1.33 3.16 -0.95 1.45 2.56 -1.26 -4.98 118.70 117.34 1xsa s GLU 109 Ca 0.55 -0.72 -0.24 0.00 0.00 0.00 0.00 54.97 54.57 1xsa s GLU 109 Cb -0.44 -4.03 0.04 0.00 2.00 0.00 0.00 34.13 31.70 1xsa s GLU 109 CO 0.68 -1.09 1.44 0.42 -0.56 0.00 0.00 175.26 176.15 1xsa s ILE 110 N 2.59 3.85 -0.26 -3.70 -1.09 -1.26 -4.41 121.20 116.92 1xsa s ILE 110 Ca 0.17 -0.49 -0.11 0.00 -2.23 0.00 0.00 60.65 57.98 1xsa s ILE 110 Cb -0.17 -4.97 -0.05 0.00 -1.58 0.00 0.00 42.46 35.69 1xsa s ILE 110 CO 0.14 -1.87 0.21 -0.13 -1.23 0.00 0.00 174.94 172.06 1xsa s ARG 111 N 5.25 4.00 -0.47 2.79 0.52 0.43 -4.85 118.95 126.62 1xsa s ARG 111 Ca 0.45 -0.25 -0.17 0.00 -0.52 0.00 0.00 55.73 55.25 1xsa s ARG 111 Cb -0.02 -3.62 0.06 0.00 0.52 0.00 0.00 34.95 31.89 1xsa s ARG 111 CO -0.04 -0.11 0.45 -0.51 0.02 0.00 0.00 175.30 175.11 1xsa s LEU 112 N 1.57 5.34 0.90 2.53 1.43 -1.24 0.97 118.68 130.17 1xsa s LEU 112 Ca 0.08 -1.12 -0.11 0.00 -1.03 0.00 0.00 54.13 51.95 1xsa s LEU 112 Cb -0.15 -2.27 0.13 0.00 0.03 0.00 0.00 46.19 43.93 1xsa s LEU 112 CO 0.09 -0.69 1.09 -0.44 0.23 0.00 0.00 176.35 176.63 1xsa s SER 113 N 2.47 3.34 -0.99 2.29 0.01 -0.67 -4.66 113.70 115.48 1xsa s SER 113 Ca 0.08 1.59 -0.25 0.00 1.31 0.00 0.00 55.95 58.68 1xsa s SER 113 Cb -0.22 -2.25 -0.25 0.00 0.21 0.00 0.00 66.02 63.51 1xsa s SER 113 CO 0.09 -2.74 2.54 1.57 0.41 0.00 0.00 173.24 175.12 1xsa n HIS 114 N -3.96 0.41 0.00 2.43 -0.00 -1.26 -3.09 115.22 109.76 1xsa n HIS 114 Ca 0.07 0.28 0.00 0.00 0.46 0.00 0.00 57.72 58.53 1xsa n HIS 114 Cb 0.55 -1.89 0.00 0.00 -0.12 0.00 0.00 29.99 28.53 1xsa n HIS 114 CO 0.00 0.00 0.00 -1.91 0.46 0.00 0.00 176.34 174.89 1xsa n GLU 115 N 7.68 0.00 -4.70 1.57 2.13 -1.26 -5.06 120.64 121.00 1xsa n GLU 115 Ca 0.66 0.00 -0.33 0.00 0.66 0.00 0.00 57.16 58.15 1xsa n GLU 115 Cb 0.06 0.00 -0.12 0.00 0.27 0.00 0.00 31.44 31.65 1xsa n GLU 115 CO 0.00 0.00 0.00 -1.01 -0.41 0.00 0.00 177.13 175.71 1xsa s HIS 116 N 0.00 2.80 -0.11 4.31 3.76 -1.18 -4.19 115.29 120.69 1xsa s HIS 116 Ca 0.00 -0.08 0.16 0.00 -0.15 0.00 0.00 55.06 54.98 1xsa s HIS 116 Cb 0.00 -1.64 0.24 0.00 1.11 0.00 0.00 32.58 32.29 1xsa s HIS 116 CO 0.00 0.28 1.12 0.94 -0.85 0.00 0.00 174.74 176.23 1xsa n GLN 117 N 2.06 1.06 -3.68 1.40 7.27 -1.21 -4.64 117.38 119.63 1xsa n GLN 117 Ca -0.17 -2.29 -0.11 0.00 0.07 0.00 0.00 57.00 54.50 1xsa n GLN 117 Cb 0.52 -1.32 -0.09 0.00 2.41 0.00 0.00 30.24 31.77 1xsa n GLN 117 CO 0.00 0.00 0.00 0.00 0.07 0.00 0.00 177.06 177.13 1xsa s ALA 118 N -2.35 -1.38 -0.08 1.69 0.00 -1.20 -4.93 121.76 113.50 1xsa s ALA 118 Ca 0.26 1.75 -0.18 0.00 0.00 0.00 0.00 51.96 53.80 1xsa s ALA 118 Cb 0.23 -1.04 0.04 0.00 0.00 0.00 0.00 23.12 22.35 1xsa s ALA 118 CO 0.02 -0.29 0.42 1.52 0.00 0.00 0.00 175.76 177.44 1xsa s TYR 119 N 0.99 -0.38 0.03 0.00 1.13 -1.26 -0.43 117.35 117.43 1xsa s TYR 119 Ca -0.06 0.76 -0.10 0.00 -1.41 0.00 0.00 57.07 56.26 1xsa s TYR 119 Cb -0.06 0.17 0.01 0.00 -1.10 0.00 0.00 41.96 40.99 1xsa s TYR 119 CO -0.09 -0.37 0.22 1.03 -2.51 0.00 0.00 175.55 173.83 1xsa s ARG 120 N -0.70 0.68 -0.44 -3.49 0.52 -1.13 -4.99 118.95 109.40 1xsa s ARG 120 Ca -0.08 -0.53 -0.11 0.00 -0.52 0.00 0.00 55.73 54.49 1xsa s ARG 120 Cb -0.04 0.29 0.08 0.00 0.52 0.00 0.00 34.95 35.80 1xsa s ARG 120 CO 0.04 -0.20 0.31 -1.58 0.02 0.00 0.00 175.30 173.89 1xsa s TRP 121 N -2.27 3.31 0.38 -0.53 0.52 -1.26 -2.96 118.94 116.13 1xsa s TRP 121 Ca -0.07 -1.37 0.04 0.00 0.02 0.00 0.00 56.10 54.72 1xsa s TRP 121 Cb -0.02 -3.06 -0.05 0.00 -1.15 0.00 0.00 33.47 29.18 1xsa s TRP 121 CO -0.02 -0.84 0.06 -0.51 0.02 0.00 0.00 176.95 175.65 1xsa s LEU 122 N 1.49 2.29 0.00 2.99 1.43 -0.22 -4.83 118.68 121.83 1xsa s LEU 122 Ca 0.03 -1.47 -0.10 0.00 -1.03 0.00 0.00 54.13 51.56 1xsa s LEU 122 Cb -0.24 -0.47 0.16 0.00 0.03 0.00 0.00 46.19 45.68 1xsa s LEU 122 CO 0.03 -0.68 1.00 0.61 0.23 0.00 0.00 176.35 177.54 1xsa n GLY 123 N -0.86 -0.85 0.13 -3.19 0.00 -1.26 0.36 105.19 99.51 1xsa n GLY 123 Ca -0.06 -1.79 -0.08 0.00 0.00 0.00 0.00 46.02 44.09 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 0.15 0.31 0.99 5.85 -1.90 0.37 115.31 121.08 1xsa h LEU 124 Ca -0.32 0.02 -0.01 0.00 0.84 0.00 0.00 57.88 58.40 1xsa h LEU 124 Cb 0.96 -0.01 -0.00 0.00 0.37 0.00 0.00 40.66 41.98 1xsa h LEU 124 CO 0.26 0.12 -0.17 1.05 -0.34 0.00 0.00 178.44 179.35 1xsa h GLU 125 N 0.24 -0.44 -0.33 1.25 4.11 -1.98 0.66 114.58 118.10 1xsa h GLU 125 Ca 0.11 0.03 -0.05 0.00 0.07 0.00 0.00 59.36 59.52 1xsa h GLU 125 Cb 0.05 0.10 -0.02 0.00 0.50 0.00 0.00 28.75 29.39 1xsa h GLU 125 CO -0.09 -0.29 -0.01 1.49 0.07 0.00 0.00 179.01 180.18 1xsa h GLU 126 N -0.46 0.50 0.00 1.06 4.81 -1.89 -0.65 114.58 117.95 1xsa h GLU 126 Ca -0.04 -0.11 -0.09 0.00 -0.13 0.00 0.00 59.36 59.00 1xsa h GLU 126 Cb 0.37 -0.07 -0.01 0.00 0.63 0.00 0.00 28.75 29.66 1xsa h GLU 126 CO 0.05 0.54 -0.42 0.00 -0.73 0.00 0.00 179.01 178.45 1xsa h ALA 127 N 1.52 1.13 -0.31 2.92 0.00 0.30 -2.85 119.26 121.97 1xsa h ALA 127 Ca 0.10 -0.38 -0.11 0.00 0.00 0.00 0.00 54.91 54.52 1xsa h ALA 127 Cb 0.33 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 18.04 1xsa h ALA 127 CO 0.01 0.52 -0.24 0.00 0.00 0.00 0.00 179.25 179.54 1xsa h GLN 129 N 0.47 0.26 -0.58 0.00 -0.00 -1.31 -1.54 115.11 112.42 1xsa h GLN 129 Ca 0.06 -0.08 -0.03 0.00 -0.00 0.00 0.00 58.65 58.60 1xsa h GLN 129 Cb 0.80 -0.03 -0.03 0.00 -0.00 0.00 0.00 27.48 28.23 1xsa h GLN 129 CO 0.06 0.46 0.22 -0.07 -0.00 0.00 0.00 178.83 179.51 1xsa h LEU 130 N 0.03 0.80 0.32 0.06 3.38 -1.52 -3.03 115.31 115.35 1xsa h LEU 130 Ca 0.05 -0.17 -0.01 0.00 0.09 0.00 0.00 57.88 57.83 1xsa h LEU 130 Cb 0.34 -0.21 0.00 0.00 0.09 0.00 0.00 40.66 40.88 1xsa h LEU 130 CO 0.01 0.76 -0.17 0.00 0.09 0.00 0.00 178.44 179.12 1xsa h ALA 131 N 1.07 -0.46 0.00 1.53 0.00 -1.01 -3.36 119.26 117.03 1xsa h ALA 131 Ca 0.19 -0.10 0.00 0.00 0.00 0.00 0.00 54.91 55.01 1xsa h ALA 131 Cb 0.21 0.20 0.00 0.00 0.00 0.00 0.00 17.79 18.20 1xsa h ALA 131 CO -0.01 -0.76 0.00 0.00 0.00 0.00 0.00 179.25 178.47 1xsa n GLN 132 N -5.30 0.00 -3.78 0.00 10.64 -0.59 -4.87 117.38 113.49 1xsa n GLN 132 Ca -0.10 0.00 -0.37 0.00 -1.83 0.00 0.00 57.00 54.70 1xsa n GLN 132 Cb 0.21 -4.10 -0.06 0.00 -0.86 0.00 0.00 30.24 25.42 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 -0.95 3.61 0.06 2.61 0.08 -1.26 -4.99 117.98 117.14 1xsa s PHE 133 Ca 0.00 0.61 -0.27 0.00 0.12 0.00 0.00 56.93 57.39 1xsa s PHE 133 Cb 0.00 -2.04 -0.17 0.00 -0.57 0.00 0.00 43.02 40.24 1xsa s PHE 133 CO 0.00 0.67 1.59 -0.22 -0.10 0.00 0.00 175.22 177.16 1xsa h LYS 134 N 5.11 -0.39 -0.64 0.44 3.64 -1.92 0.45 116.57 123.26 1xsa h LYS 134 Ca -0.53 0.03 -0.02 0.00 -1.27 0.00 0.00 60.65 58.86 1xsa h LYS 134 Cb 1.22 0.09 -0.03 0.00 -0.41 0.00 0.00 32.23 33.10 1xsa h LYS 134 CO 0.61 -0.21 0.30 0.93 -2.27 0.00 0.00 179.45 178.81 1xsa h GLU 135 N -0.49 0.90 -0.18 1.90 4.39 -1.95 -1.64 114.58 117.51 1xsa h GLU 135 Ca -0.04 -0.12 -0.04 0.00 0.34 0.00 0.00 59.36 59.49 1xsa h GLU 135 Cb 0.37 -0.17 -0.01 0.00 -0.10 0.00 0.00 28.75 28.84 1xsa h GLU 135 CO 0.07 0.70 -0.06 1.98 -1.16 0.00 0.00 179.01 180.54 1xsa h MET 136 N 0.90 0.36 -0.38 2.33 4.05 -1.84 0.27 114.93 120.62 1xsa h MET 136 Ca 0.22 -0.15 0.03 0.00 -0.28 0.00 0.00 59.70 59.52 1xsa h MET 136 Cb 0.10 -0.02 -0.03 0.00 -0.80 0.00 0.00 31.60 30.85 1xsa h MET 136 CO -0.03 0.64 0.19 -0.22 0.23 0.00 0.00 176.91 177.72 1xsa h LYS 137 N 0.06 0.38 -0.31 0.39 3.64 0.26 0.12 116.57 121.10 1xsa h LYS 137 Ca 0.04 -0.02 -0.09 0.00 -1.27 0.00 0.00 60.65 59.32 1xsa h LYS 137 Cb 0.52 -0.09 -0.02 0.00 -0.41 0.00 0.00 32.23 32.24 1xsa h LYS 137 CO 0.02 0.25 -0.17 0.00 -2.27 0.00 0.00 179.45 177.28 1xsa h ALA 138 N 1.20 1.13 -0.60 5.00 0.00 -1.23 0.37 119.26 125.14 1xsa h ALA 138 Ca 0.16 -0.31 0.01 0.00 0.00 0.00 0.00 54.91 54.78 1xsa h ALA 138 Cb 0.07 -0.14 -0.03 0.00 0.00 0.00 0.00 17.79 17.69 1xsa h ALA 138 CO -0.12 0.54 0.38 0.00 0.00 0.00 0.00 179.25 180.06 1xsa h ALA 139 N 1.32 0.76 -0.17 0.00 0.00 0.10 3.38 119.26 124.66 1xsa h ALA 139 Ca 0.08 -0.03 -0.13 0.00 0.00 0.00 0.00 54.91 54.83 1xsa h ALA 139 Cb 0.58 -0.22 0.00 0.00 0.00 0.00 0.00 17.79 18.16 1xsa h ALA 139 CO 0.04 0.15 -0.41 -0.07 0.00 0.00 0.00 179.25 178.97 1xsa h LEU 140 N 0.77 0.65 0.00 0.00 3.38 -0.34 0.56 115.31 120.33 1xsa h LEU 140 Ca 0.23 -0.57 -0.00 0.00 0.09 0.00 0.00 57.88 57.62 1xsa h LEU 140 Cb -0.05 -0.19 0.00 0.00 0.09 0.00 0.00 40.66 40.51 1xsa h LEU 140 CO -0.07 1.10 -0.00 -0.61 0.09 0.00 0.00 178.44 178.96 1xsa h GLN 141 N 0.22 -0.00 -0.44 1.13 4.15 0.26 0.26 115.11 120.68 1xsa h GLN 141 Ca -0.00 0.00 -0.10 0.00 0.77 0.00 0.00 58.65 59.32 1xsa h GLN 141 Cb 1.02 0.00 -0.02 0.00 0.21 0.00 0.00 27.48 28.69 1xsa h GLN 141 CO 0.09 0.46 -0.13 0.93 -1.93 0.00 0.00 178.83 178.24 1xsa h GLU 142 N -0.46 0.82 -0.88 1.69 5.08 0.62 -1.99 114.58 119.46 1xsa h GLU 142 Ca -0.00 -0.29 -0.00 0.00 -1.00 0.00 0.00 59.36 58.07 1xsa h GLU 142 Cb 0.46 -0.06 -0.04 0.00 0.50 0.00 0.00 28.75 29.60 1xsa h GLU 142 CO 0.00 0.91 0.54 0.78 -1.00 0.00 0.00 179.01 180.24 1xsa h GLY 143 N 0.97 1.28 1.43 -3.84 0.00 0.21 -1.29 103.07 101.82 1xsa h GLY 143 Ca 0.12 -0.53 -0.03 0.00 0.00 0.00 0.00 47.33 46.89 1xsa h GLY 143 CO 0.04 0.51 0.18 0.45 0.00 0.00 0.00 176.54 177.72 1xsa h HIS 144 N 1.21 0.73 -0.22 5.60 3.86 -0.41 -2.80 115.15 123.12 1xsa h HIS 144 Ca 0.32 -0.04 0.04 0.00 -1.16 0.00 0.00 60.37 59.53 1xsa h HIS 144 Cb -0.06 -0.23 -0.04 0.00 1.06 0.00 0.00 27.41 28.15 1xsa h HIS 144 CO -0.00 0.59 -0.00 0.37 0.86 0.00 0.00 177.93 179.74 1xsa h GLN 145 N 0.72 0.06 -0.68 2.45 4.15 -0.52 -2.19 115.11 119.11 1xsa h GLN 145 Ca 0.17 -0.00 -0.01 0.00 0.77 0.00 0.00 58.65 59.58 1xsa h GLN 145 Cb 0.18 -0.01 -0.03 0.00 0.21 0.00 0.00 27.48 27.82 1xsa h GLN 145 CO -0.01 0.04 0.41 0.35 -1.93 0.00 0.00 178.83 177.68 1xsa h PHE 146 N 0.07 0.91 -0.84 3.99 3.04 -1.34 -2.27 116.94 120.49 1xsa h PHE 146 Ca 0.11 -0.01 0.16 0.00 3.98 0.00 0.00 57.97 62.20 1xsa h PHE 146 Cb 0.14 -0.30 -0.10 0.00 2.56 0.00 0.00 35.95 38.25 1xsa h PHE 146 CO -0.19 0.62 0.42 -0.07 -2.02 0.00 0.00 178.31 177.07 1xsa h LEU 147 N 0.93 0.48 -1.95 0.59 3.38 -1.20 0.93 115.31 118.46 1xsa h LEU 147 Ca 0.24 0.10 -0.02 0.00 0.09 0.00 0.00 57.88 58.29 1xsa h LEU 147 Cb -0.02 0.03 -0.00 0.00 0.09 0.00 0.00 40.66 40.76 1xsa h LEU 147 CO -0.04 0.18 -0.10 0.00 0.09 0.00 0.00 178.44 178.57 1xsa n SER 149 N -4.08 0.00 -0.11 0.00 7.64 0.32 -3.99 113.62 113.39 1xsa n SER 149 Ca -0.02 -0.31 0.00 0.00 1.01 0.00 0.00 58.87 59.55 1xsa n SER 149 Cb 0.18 -0.23 0.00 0.00 -1.01 0.00 0.00 64.21 63.15 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 -1.23 0.00 0.79 0.44 5.41 0.14 -4.92 119.36 119.99 1xsa n ILE 150 Ca 0.16 0.00 0.05 0.00 1.00 0.00 0.00 62.75 63.96 1xsa n ILE 150 Cb 0.21 0.00 0.16 0.00 -0.71 0.00 0.00 39.64 39.30 1xsa n ILE 150 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 176.55 175.93 1xsa n GLU 151 N 0.00 1.94 0.02 0.38 1.02 -1.26 -3.90 120.64 118.84 1xsa n GLU 151 Ca 0.00 -1.29 -0.05 0.00 -0.02 0.00 0.00 57.16 55.81 1xsa n GLU 151 Cb 0.00 -1.35 0.16 0.00 -0.02 0.00 0.00 31.44 30.24 1xsa n GLU 151 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1xsa h ALA 152 N 3.55 1.00 -0.02 0.62 0.00 -1.82 -3.51 119.26 119.08 1xsa h ALA 152 Ca 0.00 -0.40 0.00 0.00 0.00 0.00 0.00 54.91 54.51 1xsa h ALA 152 Cb 0.56 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 18.24 1xsa h ALA 152 CO 0.03 0.60 0.00 -0.11 0.00 0.00 0.00 179.25 179.77