#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 0.11 -0.41 1.61 0.13 -1.98 -3.07 132.00 128.39 1xsa h PRO 2 Ca 0.00 -0.08 -0.00 0.00 -0.87 0.00 0.00 66.00 65.04 1xsa h PRO 2 Cb 0.00 0.01 -0.02 0.00 0.13 0.00 0.00 31.00 31.12 1xsa h PRO 2 CO 0.00 0.70 0.23 -0.07 -0.23 0.00 0.00 178.00 178.64 1xsa h LEU 3 N 0.08 0.49 -1.30 1.56 4.07 -1.88 -1.86 115.31 116.48 1xsa h LEU 3 Ca -0.01 -0.03 0.17 0.00 0.08 0.00 0.00 57.88 58.10 1xsa h LEU 3 Cb 1.12 -0.12 -0.08 0.00 1.08 0.00 0.00 40.66 42.66 1xsa h LEU 3 CO 0.09 0.39 0.59 1.23 -1.08 0.00 0.00 178.44 179.66 1xsa h GLY 4 N 0.63 1.22 -3.42 0.83 0.00 -1.83 -3.40 103.07 97.09 1xsa h GLY 4 Ca 0.15 -0.28 -0.63 0.00 0.00 0.00 0.00 47.33 46.57 1xsa h GLY 4 CO -0.03 0.03 -0.82 -1.35 0.00 0.00 0.00 176.54 174.37 1xsa s SER 5 N -5.66 3.19 0.58 0.19 1.04 -0.70 -4.97 113.70 107.37 1xsa s SER 5 Ca -0.10 -0.83 0.00 0.00 0.48 0.00 0.00 55.95 55.50 1xsa s SER 5 Cb 0.23 -0.22 0.00 0.00 0.10 0.00 0.00 66.02 66.13 1xsa s SER 5 CO 0.79 0.10 0.00 0.23 0.98 0.00 0.00 173.24 175.34 1xsa n MET 6 N 0.45 -5.00 -3.54 4.02 2.81 -1.26 -4.86 117.12 109.75 1xsa n MET 6 Ca -0.14 3.73 -0.33 0.00 -1.81 0.00 0.00 57.70 59.14 1xsa n MET 6 Cb 0.55 -4.21 -0.05 0.00 -0.71 0.00 0.00 33.22 28.81 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 -3.61 3.69 0.00 3.04 0.00 -1.26 -4.72 121.76 118.89 1xsa s ALA 7 Ca 0.00 -0.37 0.00 0.00 0.00 0.00 0.00 51.96 51.59 1xsa s ALA 7 Cb 0.00 -2.30 0.00 0.00 0.00 0.00 0.00 23.12 20.82 1xsa s ALA 7 CO 0.00 0.57 0.00 1.28 0.00 0.00 0.00 175.76 177.61 1xsa n LEU 8 N 0.46 0.00 -4.46 0.00 4.77 -1.26 -5.04 117.00 111.48 1xsa n LEU 8 Ca -0.04 0.00 -0.35 0.00 -0.03 0.00 0.00 56.01 55.59 1xsa n LEU 8 Cb 0.52 0.00 -0.12 0.00 -2.33 0.00 0.00 43.42 41.49 1xsa n LEU 8 CO 0.44 -0.46 -0.34 -0.60 -1.33 0.00 0.00 177.39 175.11 1xsa s ARG 9 N -0.91 3.63 0.38 3.23 3.52 -1.26 -1.39 118.95 126.15 1xsa s ARG 9 Ca 0.00 -0.52 0.08 0.00 -0.13 0.00 0.00 55.73 55.16 1xsa s ARG 9 Cb 0.00 -3.05 -0.06 0.00 -1.56 0.00 0.00 34.95 30.28 1xsa s ARG 9 CO 0.00 0.06 0.06 0.00 -0.81 0.00 0.00 175.30 174.61 1xsa s ALA 10 N 0.87 3.31 -0.00 6.12 0.00 0.92 -1.48 121.76 131.50 1xsa s ALA 10 Ca 0.01 -2.11 -0.07 0.00 0.00 0.00 0.00 51.96 49.79 1xsa s ALA 10 Cb -0.14 -0.22 0.00 0.00 0.00 0.00 0.00 23.12 22.76 1xsa s ALA 10 CO 0.02 -0.06 0.13 0.00 0.00 0.00 0.00 175.76 175.85 1xsa s GLY 12 N -1.29 1.19 -0.16 0.00 0.00 0.24 -2.02 107.32 105.28 1xsa s GLY 12 Ca -0.14 -1.33 -0.01 0.00 0.00 0.00 0.00 44.72 43.24 1xsa s GLY 12 CO 0.01 -0.90 -0.12 1.08 0.00 0.00 0.00 173.10 173.17 1xsa s LEU 13 N -3.17 2.67 -0.93 0.66 1.43 -0.93 -1.96 118.68 116.45 1xsa s LEU 13 Ca 0.28 -0.39 -0.25 0.00 -1.03 0.00 0.00 54.13 52.75 1xsa s LEU 13 Cb -0.00 -1.62 -0.07 0.00 0.03 0.00 0.00 46.19 44.53 1xsa s LEU 13 CO 0.16 0.09 2.01 -0.63 0.23 0.00 0.00 176.35 178.21 1xsa s ILE 14 N 0.78 3.40 0.14 -0.59 -1.09 1.39 -4.58 121.20 120.65 1xsa s ILE 14 Ca -0.05 -0.39 -0.30 0.00 -2.23 0.00 0.00 60.65 57.68 1xsa s ILE 14 Cb -0.15 -3.96 -0.07 0.00 -1.58 0.00 0.00 42.46 36.70 1xsa s ILE 14 CO 0.01 -0.82 1.00 -0.63 -1.23 0.00 0.00 174.94 173.27 1xsa s ILE 15 N 10.95 4.29 0.04 2.92 1.01 -1.26 -1.65 121.20 137.51 1xsa s ILE 15 Ca 0.73 1.95 -0.20 0.00 0.00 0.00 0.00 60.65 63.13 1xsa s ILE 15 Cb -0.07 -4.24 0.04 0.00 0.01 0.00 0.00 42.46 38.20 1xsa s ILE 15 CO 0.03 0.32 0.45 0.72 0.00 0.00 0.00 174.94 176.46 1xsa s PHE 16 N -0.15 -0.33 -0.06 3.97 -0.12 -0.85 -2.33 117.98 118.11 1xsa s PHE 16 Ca 0.47 0.33 0.03 0.00 -0.05 0.00 0.00 56.93 57.71 1xsa s PHE 16 Cb -0.25 0.26 0.01 0.00 -0.63 0.00 0.00 43.02 42.41 1xsa s PHE 16 CO 0.31 -0.60 -0.14 -0.98 -0.05 0.00 0.00 175.22 173.77 1xsa s ARG 17 N -2.44 1.74 -0.17 1.99 1.70 -0.72 -3.00 118.95 118.06 1xsa s ARG 17 Ca -0.05 -0.49 -0.08 0.00 -0.47 0.00 0.00 55.73 54.63 1xsa s ARG 17 Cb -0.01 -1.46 -0.04 0.00 -0.57 0.00 0.00 34.95 32.87 1xsa s ARG 17 CO -0.02 0.11 0.12 -0.98 -1.08 0.00 0.00 175.30 173.45 1xsa s ARG 18 N 0.41 3.87 0.68 3.89 1.70 -1.24 -1.66 118.95 126.59 1xsa s ARG 18 Ca -0.11 -0.21 0.01 0.00 -0.47 0.00 0.00 55.73 54.95 1xsa s ARG 18 Cb -0.14 -3.29 0.11 0.00 -0.57 0.00 0.00 34.95 31.06 1xsa s ARG 18 CO 0.03 0.47 0.94 0.00 -1.08 0.00 0.00 175.30 175.67 1xsa h LEU 20 N -0.37 0.91 -7.19 0.00 -0.00 -1.98 -3.46 115.31 103.22 1xsa h LEU 20 Ca -0.36 -0.01 0.13 0.00 -0.00 0.00 0.00 57.88 57.64 1xsa h LEU 20 Cb 1.27 -0.21 -0.13 0.00 -0.00 0.00 0.00 40.66 41.59 1xsa h LEU 20 CO 0.41 0.62 0.49 -0.51 -0.00 0.00 0.00 178.44 179.45 1xsa s ILE 21 N -5.90 0.00 0.53 0.15 1.10 -1.26 -5.05 121.20 110.78 1xsa s ILE 21 Ca -0.11 -0.19 -0.22 0.00 -0.51 0.00 0.00 60.65 59.61 1xsa s ILE 21 Cb 0.19 -1.30 -0.05 0.00 0.15 0.00 0.00 42.46 41.45 1xsa s ILE 21 CO 0.79 0.00 1.35 -2.84 -2.11 0.00 0.00 174.94 172.13 1xsa s PRO 22 N -3.18 3.23 0.00 3.50 0.02 -1.26 -4.28 135.00 133.03 1xsa s PRO 22 Ca 0.07 2.21 0.00 0.00 0.02 0.00 0.00 61.00 63.30 1xsa s PRO 22 Cb -0.01 -2.30 0.00 0.00 0.02 0.00 0.00 34.50 32.21 1xsa s PRO 22 CO -0.06 -1.11 0.00 1.63 -0.33 0.00 0.00 177.00 177.13 1xsa n LYS 23 N -0.93 0.00 -0.08 5.54 5.02 -1.26 -4.89 118.16 121.56 1xsa n LYS 23 Ca 0.10 0.00 -0.19 0.00 -2.02 0.00 0.00 58.31 56.20 1xsa n LYS 23 Cb 0.45 0.00 -0.13 0.00 -0.02 0.00 0.00 35.03 35.33 1xsa n LYS 23 CO 0.00 0.00 0.00 1.55 -0.52 0.00 0.00 177.40 178.43 1xsa n VAL 24 N 0.00 1.59 -0.49 -0.18 3.14 -1.26 -4.88 118.33 116.25 1xsa n VAL 24 Ca 0.00 -0.61 0.00 0.00 -2.96 0.00 0.00 64.34 60.77 1xsa n VAL 24 Cb 0.00 -1.49 0.00 0.00 -1.06 0.00 0.00 33.84 31.29 1xsa n VAL 24 CO 0.00 0.00 0.00 -0.90 -6.46 0.00 0.00 176.83 169.47 1xsa n ASP 25 N -3.32 0.00 -0.01 6.55 5.68 -1.26 -4.92 116.55 119.27 1xsa n ASP 25 Ca -0.40 -0.24 0.15 0.00 -0.50 0.00 0.00 54.79 53.79 1xsa n ASP 25 Cb 1.02 0.00 0.74 0.00 -1.14 0.00 0.00 41.12 41.74 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 0.03 -1.15 -1.12 5.03 -1.26 -4.92 115.26 111.87 1xsa n ASN 26 Ca 0.00 -0.14 0.08 0.00 0.87 0.00 0.00 54.58 55.38 1xsa n ASN 26 Cb 0.07 -0.28 -0.04 0.00 -1.02 0.00 0.00 39.78 38.51 1xsa n ASN 26 CO 0.00 0.00 0.00 0.59 -1.83 0.00 0.00 177.26 176.02 1xsa n ASN 27 N -1.28 -4.82 0.22 6.41 3.02 -1.26 -4.35 115.26 113.21 1xsa n ASN 27 Ca 0.14 0.95 0.08 0.00 -0.03 0.00 0.00 54.58 55.72 1xsa n ASN 27 Cb 0.25 -3.65 0.53 0.00 -0.61 0.00 0.00 39.78 36.30 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 -0.91 1.28 -3.09 5.41 0.00 -1.88 -3.42 119.26 116.64 1xsa h ALA 28 Ca -0.09 -0.22 -0.63 0.00 0.00 0.00 0.00 54.91 53.97 1xsa h ALA 28 Cb 0.77 -0.04 -0.12 0.00 0.00 0.00 0.00 17.79 18.40 1xsa h ALA 28 CO 0.03 0.30 -0.51 0.42 0.00 0.00 0.00 179.25 179.49 1xsa s ILE 29 N -4.09 5.21 0.12 0.00 1.01 -1.26 0.28 121.20 122.46 1xsa s ILE 29 Ca -0.02 0.11 0.03 0.00 0.00 0.00 0.00 60.65 60.77 1xsa s ILE 29 Cb 0.13 -3.32 -0.04 0.00 0.01 0.00 0.00 42.46 39.23 1xsa s ILE 29 CO 0.65 0.51 -0.08 -1.61 0.00 0.00 0.00 174.94 174.41 1xsa s GLU 30 N -0.15 0.92 0.02 2.79 2.02 -0.67 -4.54 118.70 119.10 1xsa s GLU 30 Ca 0.09 -1.38 0.04 0.00 0.02 0.00 0.00 54.97 53.74 1xsa s GLU 30 Cb -0.12 -0.37 -0.03 0.00 0.10 0.00 0.00 34.13 33.71 1xsa s GLU 30 CO 0.01 0.02 -0.07 -0.06 0.02 0.00 0.00 175.26 175.17 1xsa s PHE 31 N -3.51 2.86 -0.34 1.61 0.08 1.43 -1.76 117.98 118.35 1xsa s PHE 31 Ca 0.14 -0.06 -0.08 0.00 0.12 0.00 0.00 56.93 57.04 1xsa s PHE 31 Cb 0.04 -1.57 0.03 0.00 -0.57 0.00 0.00 43.02 40.94 1xsa s PHE 31 CO -0.03 0.38 0.13 -1.17 -0.10 0.00 0.00 175.22 174.44 1xsa s LEU 32 N -1.59 4.31 0.37 -0.37 2.96 -0.99 -0.26 118.68 123.12 1xsa s LEU 32 Ca 0.18 -0.95 0.08 0.00 -0.22 0.00 0.00 54.13 53.22 1xsa s LEU 32 Cb -0.11 -1.93 -0.04 0.00 0.50 0.00 0.00 46.19 44.61 1xsa s LEU 32 CO 0.09 -0.30 0.15 -0.76 -1.32 0.00 0.00 176.35 174.21 1xsa s LEU 33 N 1.49 3.20 -0.03 -0.68 1.43 -1.10 -4.64 118.68 118.35 1xsa s LEU 33 Ca 0.01 -0.88 0.04 0.00 -1.03 0.00 0.00 54.13 52.27 1xsa s LEU 33 Cb -0.19 -1.63 -0.00 0.00 0.03 0.00 0.00 46.19 44.40 1xsa s LEU 33 CO 0.04 -0.38 -0.15 -0.76 0.23 0.00 0.00 176.35 175.33 1xsa s LEU 34 N -3.87 1.90 -0.49 1.79 1.43 0.13 -2.66 118.68 116.91 1xsa s LEU 34 Ca 0.39 -0.30 -0.12 0.00 -1.03 0.00 0.00 54.13 53.08 1xsa s LEU 34 Cb -0.00 -0.83 0.12 0.00 0.03 0.00 0.00 46.19 45.50 1xsa s LEU 34 CO 0.23 0.13 0.40 -1.58 0.23 0.00 0.00 176.35 175.76 1xsa s GLN 35 N 0.02 2.67 0.24 1.70 0.74 0.72 0.13 119.66 125.88 1xsa s GLN 35 Ca -0.02 -1.73 -0.31 0.00 0.05 0.00 0.00 55.36 53.35 1xsa s GLN 35 Cb -0.10 -4.06 -0.12 0.00 1.10 0.00 0.00 33.01 29.84 1xsa s GLN 35 CO 0.01 -1.23 1.67 0.00 -0.55 0.00 0.00 175.29 175.19 1xsa s ALA 36 N 1.45 3.86 -0.96 1.58 0.00 -0.90 -3.21 121.76 123.59 1xsa s ALA 36 Ca 0.05 1.58 0.26 0.00 0.00 0.00 0.00 51.96 53.84 1xsa s ALA 36 Cb -0.27 -3.67 0.65 0.00 0.00 0.00 0.00 23.12 19.83 1xsa s ALA 36 CO 0.01 -0.94 1.52 0.45 0.00 0.00 0.00 175.76 176.80 1xsa n SER 37 N 3.26 0.41 -4.54 0.00 2.88 -1.26 -3.23 113.62 111.14 1xsa n SER 37 Ca 0.13 -0.04 -0.38 0.00 -1.33 0.00 0.00 58.87 57.24 1xsa n SER 37 Cb 0.36 0.06 -0.11 0.00 -0.75 0.00 0.00 64.21 63.77 1xsa n SER 37 CO 0.00 0.00 0.00 -1.81 -1.23 0.00 0.00 175.04 172.00 1xsa s ASP 38 N -3.14 5.86 0.00 -3.46 1.01 -1.26 -4.62 116.67 111.06 1xsa s ASP 38 Ca 0.11 -0.20 0.00 0.00 0.71 0.00 0.00 52.55 53.17 1xsa s ASP 38 Cb 0.17 -2.08 0.00 0.00 1.01 0.00 0.00 42.92 42.02 1xsa s ASP 38 CO 0.66 -0.11 0.00 0.61 0.21 0.00 0.00 175.17 176.54 1xsa n GLY 39 N 5.04 1.86 0.00 0.21 0.00 -1.26 -4.70 105.19 106.34 1xsa n GLY 39 Ca -0.14 -0.58 0.00 0.00 0.00 0.00 0.00 46.02 45.30 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 0.00 -2.12 -0.61 -6.64 -1.26 -5.05 119.36 103.68 1xsa n ILE 40 Ca 0.00 0.00 -0.01 0.00 -1.77 0.00 0.00 62.75 60.97 1xsa n ILE 40 Cb 0.00 0.23 0.00 0.00 -1.44 0.00 0.00 39.64 38.43 1xsa n ILE 40 CO 0.00 0.00 0.00 1.41 -1.77 0.00 0.00 176.55 176.19 1xsa n HIS 41 N 0.00 -1.26 -4.65 4.28 8.25 -1.20 -5.06 115.22 115.59 1xsa n HIS 41 Ca 0.00 0.48 -0.30 0.00 -0.26 0.00 0.00 57.72 57.64 1xsa n HIS 41 Cb 0.48 -2.56 -0.13 0.00 1.12 0.00 0.00 29.99 28.90 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 -2.73 2.47 0.04 4.41 -3.43 -1.23 -4.92 115.29 109.90 1xsa s HIS 42 Ca 0.02 -0.31 -0.20 0.00 -0.80 0.00 0.00 55.06 53.77 1xsa s HIS 42 Cb -0.01 -1.41 -0.06 0.00 -1.43 0.00 0.00 32.58 29.68 1xsa s HIS 42 CO 0.31 0.25 0.60 -1.58 -2.00 0.00 0.00 174.74 172.31 1xsa s TRP 43 N -0.94 3.75 -0.11 0.38 0.52 -1.26 -2.11 118.94 119.17 1xsa s TRP 43 Ca 0.14 1.26 -0.30 0.00 0.02 0.00 0.00 56.10 57.22 1xsa s TRP 43 Cb -0.10 -2.58 0.09 0.00 -1.15 0.00 0.00 33.47 29.73 1xsa s TRP 43 CO 0.05 0.45 0.77 -0.08 0.02 0.00 0.00 176.95 178.17 1xsa s THR 44 N -0.60 0.00 0.70 2.01 -1.32 0.12 -4.64 115.64 111.91 1xsa s THR 44 Ca 0.31 0.00 -0.11 0.00 -1.21 0.00 0.00 61.69 60.67 1xsa s THR 44 Cb -0.19 -1.00 0.01 0.00 -1.51 0.00 0.00 72.50 69.81 1xsa s THR 44 CO 0.18 0.00 1.08 -2.16 -2.21 0.00 0.00 174.62 171.51 1xsa s PRO 45 N -0.93 2.89 -0.47 7.08 0.05 -1.26 0.23 135.00 142.58 1xsa s PRO 45 Ca -0.07 0.60 -0.29 0.00 0.05 0.00 0.00 61.00 61.29 1xsa s PRO 45 Cb -0.01 -2.01 -0.09 0.00 0.05 0.00 0.00 34.50 32.44 1xsa s PRO 45 CO 0.06 -1.05 2.37 -2.30 0.05 0.00 0.00 177.00 176.14 1xsa n PRO 46 N -3.04 1.11 -3.66 0.56 -0.02 -1.26 -4.86 135.00 123.84 1xsa n PRO 46 Ca 0.07 0.16 -0.06 0.00 -2.02 0.00 0.00 63.50 61.64 1xsa n PRO 46 Cb 0.56 -3.00 -0.07 0.00 -0.02 0.00 0.00 33.50 30.97 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 7.61 0.56 0.27 -0.52 -2.85 -1.26 -2.20 119.74 121.35 1xsa s LYS 47 Ca 1.05 1.18 0.08 0.00 -1.00 0.00 0.00 55.97 57.28 1xsa s LYS 47 Cb -0.46 0.33 -0.06 0.00 -2.06 0.00 0.00 37.83 35.58 1xsa s LYS 47 CO 0.35 -0.18 -0.09 0.20 0.10 0.00 0.00 175.35 175.73 1xsa s GLY 48 N 2.05 1.79 0.95 0.59 0.00 -0.86 -4.87 107.32 106.97 1xsa s GLY 48 Ca -0.08 -1.87 -0.11 0.00 0.00 0.00 0.00 44.72 42.66 1xsa s GLY 48 CO -0.17 -1.86 1.10 -1.58 0.00 0.00 0.00 173.10 170.59 1xsa s HIS 49 N -2.91 1.90 -0.17 1.90 2.46 -1.26 -1.60 115.29 115.60 1xsa s HIS 49 Ca 0.28 1.46 -0.15 0.00 0.47 0.00 0.00 55.06 57.12 1xsa s HIS 49 Cb 0.02 -3.19 -0.04 0.00 -0.13 0.00 0.00 32.58 29.23 1xsa s HIS 49 CO 0.12 -2.79 0.35 0.54 -2.47 0.00 0.00 174.74 170.49 1xsa s VAL 50 N -2.73 5.26 0.36 0.89 0.11 -0.55 -4.76 120.40 118.98 1xsa s VAL 50 Ca 0.65 0.65 0.06 0.00 -2.93 0.00 0.00 61.98 60.41 1xsa s VAL 50 Cb -0.21 -3.69 -0.01 0.00 -1.53 0.00 0.00 36.38 30.95 1xsa s VAL 50 CO 0.59 0.33 0.51 -1.61 -3.33 0.00 0.00 175.10 171.59 1xsa s GLU 51 N 0.77 3.07 0.00 1.54 2.02 -1.26 -4.77 118.70 120.08 1xsa s GLU 51 Ca 0.19 -0.96 0.02 0.00 0.02 0.00 0.00 54.97 54.24 1xsa s GLU 51 Cb -0.14 -2.77 0.12 0.00 0.10 0.00 0.00 34.13 31.43 1xsa s GLU 51 CO 0.06 -0.03 0.44 -0.35 0.02 0.00 0.00 175.26 175.40 1xsa n PRO 52 N -1.73 0.29 0.00 0.39 -0.04 -1.26 -2.13 135.00 130.52 1xsa n PRO 52 Ca 0.01 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.47 1xsa n PRO 52 Cb 0.58 -1.11 0.00 0.00 -0.04 0.00 0.00 33.50 32.93 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 -0.26 0.00 3.92 0.55 0.00 -1.26 -5.05 105.19 103.09 1xsa n GLY 53 Ca 0.01 0.00 -0.27 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 -1.65 3.37 0.74 1.61 -1.05 -0.90 -5.08 118.70 115.73 1xsa s GLU 54 Ca 0.00 -0.61 -0.03 0.00 -0.15 0.00 0.00 54.97 54.17 1xsa s GLU 54 Cb 0.00 -2.93 0.13 0.00 -0.44 0.00 0.00 34.13 30.88 1xsa s GLU 54 CO 0.00 0.53 1.03 0.34 0.95 0.00 0.00 175.26 178.10 1xsa s ASP 55 N -3.13 4.27 0.06 0.83 2.15 -1.26 -4.47 116.67 115.13 1xsa s ASP 55 Ca 0.34 -0.19 -0.32 0.00 0.43 0.00 0.00 52.55 52.81 1xsa s ASP 55 Cb -0.11 -0.20 -0.19 0.00 -0.30 0.00 0.00 42.92 42.12 1xsa s ASP 55 CO 0.28 -1.92 1.58 0.44 -0.17 0.00 0.00 175.17 175.38 1xsa h ASP 56 N -0.65 -0.73 -0.17 -0.34 3.45 -1.98 0.71 116.42 116.72 1xsa h ASP 56 Ca -0.38 0.01 -0.18 0.00 0.43 0.00 0.00 57.03 56.91 1xsa h ASP 56 Cb 1.27 0.19 0.01 0.00 -0.56 0.00 0.00 39.33 40.23 1xsa h ASP 56 CO 0.42 -0.50 -0.58 0.25 -1.57 0.00 0.00 179.24 177.27 1xsa h LEU 57 N -0.89 0.80 -1.65 1.55 5.85 -1.97 -2.16 115.31 116.85 1xsa h LEU 57 Ca -0.09 -0.60 0.13 0.00 0.84 0.00 0.00 57.88 58.16 1xsa h LEU 57 Cb 0.67 -0.23 -0.04 0.00 0.37 0.00 0.00 40.66 41.42 1xsa h LEU 57 CO 0.14 1.27 0.45 -0.33 -0.34 0.00 0.00 178.44 179.63 1xsa h GLU 58 N 0.38 0.36 -0.36 1.25 4.39 -1.92 0.81 114.58 119.50 1xsa h GLU 58 Ca -0.03 -0.02 -0.07 0.00 0.34 0.00 0.00 59.36 59.58 1xsa h GLU 58 Cb 1.21 -0.08 -0.01 0.00 -0.10 0.00 0.00 28.75 29.76 1xsa h GLU 58 CO 0.12 0.24 -0.05 1.15 -1.16 0.00 0.00 179.01 179.31 1xsa h THR 59 N 0.37 1.27 -0.34 1.13 2.02 0.80 0.93 112.91 119.09 1xsa h THR 59 Ca 0.32 -1.10 -0.02 0.00 0.77 0.00 0.00 66.41 66.39 1xsa h THR 59 Cb 0.73 1.25 -0.02 0.00 -1.74 0.00 0.00 68.15 68.37 1xsa h THR 59 CO -0.09 0.36 0.16 0.00 0.37 0.00 0.00 175.52 176.32 1xsa h ALA 60 N 0.84 0.45 -0.54 6.16 0.00 0.47 0.18 119.26 126.81 1xsa h ALA 60 Ca 0.10 -0.11 -0.02 0.00 0.00 0.00 0.00 54.91 54.87 1xsa h ALA 60 Cb 0.55 -0.14 -0.03 0.00 0.00 0.00 0.00 17.79 18.18 1xsa h ALA 60 CO 0.03 0.02 0.24 -0.07 0.00 0.00 0.00 179.25 179.47 1xsa h LEU 61 N 0.42 0.69 -0.01 0.00 3.38 0.67 0.87 115.31 121.33 1xsa h LEU 61 Ca 0.12 -0.07 -0.00 0.00 0.09 0.00 0.00 57.88 58.01 1xsa h LEU 61 Cb 0.14 -0.18 -0.00 0.00 0.09 0.00 0.00 40.66 40.72 1xsa h LEU 61 CO -0.01 0.61 0.00 -0.09 0.09 0.00 0.00 178.44 179.04 1xsa h ARG 62 N 0.77 0.02 -0.04 1.13 2.43 0.21 -2.50 114.38 116.38 1xsa h ARG 62 Ca 0.19 -0.00 -0.13 0.00 -0.81 0.00 0.00 59.98 59.22 1xsa h ARG 62 Cb 0.11 -0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 29.64 1xsa h ARG 62 CO -0.02 0.15 -0.58 0.00 -1.51 0.00 0.00 179.97 178.00 1xsa h ALA 63 N 0.87 0.95 -0.20 2.80 0.00 -0.16 -0.97 119.26 122.56 1xsa h ALA 63 Ca 0.00 -0.53 0.05 0.00 0.00 0.00 0.00 54.91 54.44 1xsa h ALA 63 Cb 0.14 -0.09 -0.06 0.00 0.00 0.00 0.00 17.79 17.78 1xsa h ALA 63 CO -0.00 0.72 -0.18 1.15 0.00 0.00 0.00 179.25 180.94 1xsa h THR 64 N 0.09 0.52 0.03 0.00 2.02 0.11 1.83 112.91 117.51 1xsa h THR 64 Ca -0.00 0.00 -0.11 0.00 0.77 0.00 0.00 66.41 67.06 1xsa h THR 64 Cb 1.05 0.52 0.01 0.00 -1.74 0.00 0.00 68.15 67.99 1xsa h THR 64 CO 0.08 0.00 -0.45 0.06 0.37 0.00 0.00 175.52 175.58 1xsa h GLN 65 N -0.19 0.26 -0.54 6.66 3.07 0.06 -2.25 115.11 122.17 1xsa h GLN 65 Ca 0.12 -0.31 -0.08 0.00 0.09 0.00 0.00 58.65 58.47 1xsa h GLN 65 Cb 0.37 0.10 -0.02 0.00 0.08 0.00 0.00 27.48 28.01 1xsa h GLN 65 CO -0.31 1.05 0.02 0.93 0.09 0.00 0.00 178.83 180.61 1xsa h GLU 66 N -0.39 0.95 0.12 0.06 5.08 -0.95 2.65 114.58 122.10 1xsa h GLU 66 Ca -0.06 -0.29 -0.28 0.00 -1.00 0.00 0.00 59.36 57.73 1xsa h GLU 66 Cb 1.23 -0.09 0.00 0.00 0.50 0.00 0.00 28.75 30.39 1xsa h GLU 66 CO 0.09 0.95 -1.29 0.93 -1.00 0.00 0.00 179.01 178.68 1xsa h GLU 67 N 0.83 0.25 0.00 2.33 5.08 0.27 -2.89 114.58 120.45 1xsa h GLU 67 Ca 0.16 -0.43 0.00 0.00 -1.00 0.00 0.00 59.36 58.09 1xsa h GLU 67 Cb 0.51 0.16 0.00 0.00 0.50 0.00 0.00 28.75 29.92 1xsa h GLU 67 CO 0.02 1.18 -0.06 0.00 -1.00 0.00 0.00 179.01 179.15 1xsa n ALA 68 N -2.55 2.12 -0.66 3.43 0.00 -0.88 -4.42 120.51 117.54 1xsa n ALA 68 Ca -0.10 -0.03 0.00 0.00 0.00 0.00 0.00 53.44 53.32 1xsa n ALA 68 Cb 1.02 -0.03 0.00 0.00 0.00 0.00 0.00 19.45 20.44 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 1.05 0.69 3.66 0.00 0.00 0.89 0.12 105.19 111.61 1xsa n GLY 69 Ca 0.00 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.66 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 -2.20 5.19 0.33 -0.61 1.01 -1.02 -4.17 121.20 119.74 1xsa s ILE 70 Ca 0.00 0.12 0.03 0.00 0.00 0.00 0.00 60.65 60.80 1xsa s ILE 70 Cb 0.00 -3.39 -0.02 0.00 0.01 0.00 0.00 42.46 39.06 1xsa s ILE 70 CO 0.00 0.39 0.50 -1.83 0.00 0.00 0.00 174.94 174.00 1xsa s GLU 71 N 0.76 3.30 0.51 2.79 -1.05 -1.26 0.07 118.70 123.82 1xsa s GLU 71 Ca 0.07 -0.64 0.23 0.00 -0.15 0.00 0.00 54.97 54.47 1xsa s GLU 71 Cb -0.13 -2.74 1.36 0.00 -0.44 0.00 0.00 34.13 32.18 1xsa s GLU 71 CO 0.02 0.13 2.08 0.00 0.95 0.00 0.00 175.26 178.43 1xsa h ALA 72 N 0.83 1.49 -0.87 -0.84 0.00 -1.86 -2.22 119.26 115.80 1xsa h ALA 72 Ca -0.49 -0.11 0.16 0.00 0.00 0.00 0.00 54.91 54.48 1xsa h ALA 72 Cb 1.24 -0.02 -0.07 0.00 0.00 0.00 0.00 17.79 18.94 1xsa h ALA 72 CO 0.58 0.15 0.56 0.78 0.00 0.00 0.00 179.25 181.32 1xsa h GLY 73 N 0.57 1.04 -1.57 0.00 0.00 -2.01 0.25 103.07 101.34 1xsa h GLY 73 Ca -0.00 -0.25 0.00 0.00 0.00 0.00 0.00 47.33 47.08 1xsa h GLY 73 CO 0.02 0.06 -0.02 0.61 0.00 0.00 0.00 176.54 177.20 1xsa n GLN 74 N -4.54 2.14 -4.47 4.80 10.64 -0.85 -4.90 117.38 120.19 1xsa n GLN 74 Ca 0.17 -1.68 -0.30 0.00 -1.83 0.00 0.00 57.00 53.36 1xsa n GLN 74 Cb 0.54 -1.47 -0.12 0.00 -0.86 0.00 0.00 30.24 28.33 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 -2.02 2.69 -0.16 2.61 1.43 0.87 -2.05 118.68 122.04 1xsa s LEU 75 Ca 0.30 -0.48 0.00 0.00 -1.03 0.00 0.00 54.13 52.92 1xsa s LEU 75 Cb 0.20 -1.55 0.00 0.00 0.03 0.00 0.00 46.19 44.87 1xsa s LEU 75 CO 0.32 0.22 -0.16 0.28 0.23 0.00 0.00 176.35 177.24 1xsa s THR 76 N -1.04 2.55 -0.54 5.49 -1.32 -0.94 -4.78 115.64 115.06 1xsa s THR 76 Ca 0.17 -0.80 -0.28 0.00 -1.21 0.00 0.00 61.69 59.56 1xsa s THR 76 Cb -0.11 -2.08 0.03 0.00 -1.51 0.00 0.00 72.50 68.83 1xsa s THR 76 CO 0.08 0.52 1.23 -0.63 -2.21 0.00 0.00 174.62 173.61 1xsa s ILE 77 N 0.95 4.01 0.42 5.08 -1.09 -1.26 -2.39 121.20 126.92 1xsa s ILE 77 Ca -0.03 0.94 0.19 0.00 -2.23 0.00 0.00 60.65 59.53 1xsa s ILE 77 Cb -0.15 -4.62 0.21 0.00 -1.58 0.00 0.00 42.46 36.33 1xsa s ILE 77 CO -0.03 -1.20 2.00 0.40 -1.23 0.00 0.00 174.94 174.88 1xsa h ILE 78 N 6.23 0.92 0.00 2.92 5.03 -1.55 -3.46 117.51 127.60 1xsa h ILE 78 Ca -0.25 -0.68 0.00 0.00 -0.12 0.00 0.00 64.86 63.81 1xsa h ILE 78 Cb 1.07 1.39 0.00 0.00 -3.03 0.00 0.00 36.82 36.25 1xsa h ILE 78 CO 1.17 0.18 0.00 -0.62 -0.68 0.00 0.00 178.15 178.20 1xsa n GLU 79 N -4.01 0.00 0.00 2.37 1.02 -1.23 -4.73 120.64 114.06 1xsa n GLU 79 Ca -0.02 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.12 1xsa n GLU 79 Cb 0.27 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 31.69 1xsa n GLU 79 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1xsa n GLY 80 N 0.00 0.00 3.45 0.62 0.00 -1.26 -4.39 105.19 103.60 1xsa n GLY 80 Ca 0.00 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.65 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 3.10 -0.20 1.61 2.19 -1.26 -5.05 117.98 118.36 1xsa s PHE 81 Ca 0.00 -0.43 -0.06 0.00 0.33 0.00 0.00 56.93 56.77 1xsa s PHE 81 Cb 0.00 -2.25 0.09 0.00 -1.31 0.00 0.00 43.02 39.55 1xsa s PHE 81 CO 0.00 -0.36 0.41 0.21 1.83 0.00 0.00 175.22 177.31 1xsa s LYS 82 N 1.62 0.32 0.11 10.12 2.36 -1.26 -4.06 119.74 128.95 1xsa s LYS 82 Ca 0.06 0.99 -0.12 0.00 -2.55 0.00 0.00 55.97 54.35 1xsa s LYS 82 Cb -0.15 0.27 0.02 0.00 -1.05 0.00 0.00 37.83 36.91 1xsa s LYS 82 CO 0.04 -0.28 0.30 1.03 1.55 0.00 0.00 175.35 177.99 1xsa s ARG 83 N 2.60 0.97 -0.79 4.03 1.81 -1.26 -5.02 118.95 121.30 1xsa s ARG 83 Ca -0.00 -0.85 -0.26 0.00 -1.72 0.00 0.00 55.73 52.90 1xsa s ARG 83 Cb -0.12 0.41 0.03 0.00 -0.45 0.00 0.00 34.95 34.82 1xsa s ARG 83 CO -0.13 -0.35 1.33 -1.21 -0.68 0.00 0.00 175.30 174.26 1xsa s GLU 84 N -3.84 3.25 0.05 3.54 8.01 -1.26 -2.87 118.70 125.58 1xsa s GLU 84 Ca 0.05 -0.40 -0.31 0.00 0.01 0.00 0.00 54.97 54.32 1xsa s GLU 84 Cb 0.03 -4.43 -0.07 0.00 -4.31 0.00 0.00 34.13 25.35 1xsa s GLU 84 CO -0.11 -2.18 1.50 -1.17 0.01 0.00 0.00 175.26 173.31 1xsa s LEU 85 N 5.70 4.34 -0.06 1.80 2.96 5.67 -4.58 118.68 134.51 1xsa s LEU 85 Ca 0.38 2.30 0.02 0.00 -0.22 0.00 0.00 54.13 56.62 1xsa s LEU 85 Cb -0.06 -3.57 0.01 0.00 0.50 0.00 0.00 46.19 43.07 1xsa s LEU 85 CO 0.10 -0.78 -0.11 0.20 -1.32 0.00 0.00 176.35 174.44 1xsa s ASN 86 N 1.95 1.66 0.11 3.68 0.02 -1.26 0.32 114.94 121.42 1xsa s ASN 86 Ca 0.68 -0.27 -0.03 0.00 -1.02 0.00 0.00 52.86 52.21 1xsa s ASN 86 Cb -0.36 -0.73 -0.03 0.00 0.02 0.00 0.00 41.25 40.15 1xsa s ASN 86 CO 0.29 0.03 0.09 -0.72 0.02 0.00 0.00 177.10 176.81 1xsa s TYR 87 N 0.62 0.62 -0.42 2.20 1.13 -1.15 -4.91 117.35 115.44 1xsa s TYR 87 Ca -0.13 -1.05 0.10 0.00 -1.41 0.00 0.00 57.07 54.58 1xsa s TYR 87 Cb -0.15 -0.34 -0.11 0.00 -1.10 0.00 0.00 41.96 40.26 1xsa s TYR 87 CO 0.03 -0.52 0.40 1.33 -2.51 0.00 0.00 175.55 174.28 1xsa n VAL 88 N -0.06 0.00 0.00 -3.49 0.24 -1.26 -1.82 118.33 111.94 1xsa n VAL 88 Ca -0.09 -0.26 0.00 0.00 -2.04 0.00 0.00 64.34 61.95 1xsa n VAL 88 Cb 0.63 0.93 0.00 0.00 -1.47 0.00 0.00 33.84 33.92 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 -1.30 0.00 -2.13 2.33 0.00 -1.26 0.43 120.51 118.58 1xsa n ALA 89 Ca 0.01 0.00 -0.36 0.00 0.00 0.00 0.00 53.44 53.09 1xsa n ALA 89 Cb 0.17 0.00 0.03 0.00 0.00 0.00 0.00 19.45 19.64 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 3.09 -3.18 0.00 1.74 -1.26 -4.80 116.66 112.26 1xsa n ARG 90 Ca 0.00 -3.88 -0.20 0.00 -0.77 0.00 0.00 57.85 53.01 1xsa n ARG 90 Cb 0.00 -2.28 0.05 0.00 -1.02 0.00 0.00 32.46 29.21 1xsa n ARG 90 CO 0.00 0.00 0.00 -1.71 -1.52 0.00 0.00 177.63 174.40 1xsa n ASN 91 N -0.49 -5.61 -3.62 0.55 2.85 0.17 -4.95 115.26 104.16 1xsa n ASN 91 Ca 0.49 -0.35 -0.27 0.00 -0.11 0.00 0.00 54.58 54.33 1xsa n ASN 91 Cb 0.35 -4.33 -0.11 0.00 1.24 0.00 0.00 39.78 36.94 1xsa n ASN 91 CO 0.00 0.00 0.00 0.29 -2.11 0.00 0.00 177.26 175.44 1xsa n LYS 92 N -3.95 1.11 -1.61 1.20 5.02 0.16 -5.03 118.16 115.07 1xsa n LYS 92 Ca -0.04 -3.87 -0.48 0.00 -2.02 0.00 0.00 58.31 51.89 1xsa n LYS 92 Cb 0.58 -1.97 -0.05 0.00 -0.02 0.00 0.00 35.03 33.57 1xsa n LYS 92 CO 0.00 0.00 0.00 -2.30 -0.52 0.00 0.00 177.40 174.58 1xsa n PRO 93 N 2.24 1.81 -4.13 1.97 -0.02 -1.25 -4.28 135.00 131.34 1xsa n PRO 93 Ca 0.25 0.60 -0.16 0.00 -2.02 0.00 0.00 63.50 62.17 1xsa n PRO 93 Cb 0.42 -2.68 -0.12 0.00 -0.02 0.00 0.00 33.50 31.10 1xsa n PRO 93 CO 0.00 0.00 0.00 0.15 1.98 0.00 0.00 175.50 177.63 1xsa s LYS 94 N 5.03 0.68 0.01 -0.52 1.02 -0.75 -4.98 119.74 120.22 1xsa s LYS 94 Ca 0.99 -0.83 -0.19 0.00 0.02 0.00 0.00 55.97 55.95 1xsa s LYS 94 Cb -0.69 -0.57 -0.06 0.00 -0.52 0.00 0.00 37.83 35.99 1xsa s LYS 94 CO 0.49 0.12 0.56 0.99 -0.92 0.00 0.00 175.35 176.59 1xsa s THR 95 N -1.28 4.89 -0.01 2.17 2.01 -0.49 -2.94 115.64 119.99 1xsa s THR 95 Ca -0.06 1.18 0.01 0.00 0.31 0.00 0.00 61.69 63.13 1xsa s THR 95 Cb -0.10 -3.89 0.01 0.00 0.01 0.00 0.00 72.50 68.53 1xsa s THR 95 CO 0.01 0.46 -0.01 -0.69 -0.69 0.00 0.00 174.62 173.71 1xsa s VAL 96 N -0.47 0.16 -0.11 3.82 1.01 0.95 0.31 120.40 126.07 1xsa s VAL 96 Ca 0.29 0.00 -0.02 0.00 0.00 0.00 0.00 61.98 62.26 1xsa s VAL 96 Cb -0.18 -0.19 -0.03 0.00 0.00 0.00 0.00 36.38 35.98 1xsa s VAL 96 CO 0.17 0.09 -0.04 -0.63 0.00 0.00 0.00 175.10 174.69 1xsa s ILE 97 N 0.45 3.90 -0.13 2.22 1.01 0.12 0.92 121.20 129.69 1xsa s ILE 97 Ca -0.04 -0.38 0.02 0.00 0.00 0.00 0.00 60.65 60.24 1xsa s ILE 97 Cb -0.07 -2.65 -0.00 0.00 0.01 0.00 0.00 42.46 39.75 1xsa s ILE 97 CO -0.01 0.55 -0.19 -0.31 0.00 0.00 0.00 174.94 174.99 1xsa s TYR 98 N -0.30 2.70 0.23 3.97 1.51 -1.14 0.79 117.35 125.11 1xsa s TYR 98 Ca 0.05 -1.04 0.09 0.00 -1.01 0.00 0.00 57.07 55.17 1xsa s TYR 98 Cb -0.12 -1.82 -0.04 0.00 -0.11 0.00 0.00 41.96 39.87 1xsa s TYR 98 CO 0.02 -0.44 -0.06 -1.58 -1.11 0.00 0.00 175.55 172.38 1xsa s TRP 99 N 0.60 2.63 -0.02 2.71 0.51 -0.83 -4.02 118.94 120.53 1xsa s TRP 99 Ca -0.10 -0.23 -0.21 0.00 -2.12 0.00 0.00 56.10 53.44 1xsa s TRP 99 Cb -0.16 -1.21 -0.05 0.00 -0.81 0.00 0.00 33.47 31.24 1xsa s TRP 99 CO 0.03 0.59 0.60 -0.51 -0.51 0.00 0.00 176.95 177.15 1xsa s LEU 100 N -3.31 4.40 0.00 2.99 1.43 -1.26 0.41 118.68 123.34 1xsa s LEU 100 Ca 0.29 1.15 -0.02 0.00 -1.03 0.00 0.00 54.13 54.51 1xsa s LEU 100 Cb -0.07 -2.93 -0.01 0.00 0.03 0.00 0.00 46.19 43.21 1xsa s LEU 100 CO 0.18 0.07 0.04 0.00 0.23 0.00 0.00 176.35 176.86 1xsa s ALA 101 N -0.03 -0.08 -0.02 4.21 0.00 -0.66 -1.28 121.76 123.91 1xsa s ALA 101 Ca 0.32 -0.24 0.05 0.00 0.00 0.00 0.00 51.96 52.09 1xsa s ALA 101 Cb -0.18 0.06 -0.01 0.00 0.00 0.00 0.00 23.12 22.99 1xsa s ALA 101 CO 0.17 -0.13 -0.17 -2.00 0.00 0.00 0.00 175.76 173.62 1xsa s GLU 102 N -0.97 1.53 -0.32 0.00 2.12 -1.01 -2.02 118.70 118.04 1xsa s GLU 102 Ca -0.11 -0.62 -0.21 0.00 0.36 0.00 0.00 54.97 54.39 1xsa s GLU 102 Cb -0.06 -1.43 -0.00 0.00 0.26 0.00 0.00 34.13 32.89 1xsa s GLU 102 CO -0.00 0.34 0.65 0.14 -0.54 0.00 0.00 175.26 175.85 1xsa s VAL 103 N -0.29 4.91 -1.07 3.70 -7.23 -1.16 -2.21 120.40 117.05 1xsa s VAL 103 Ca 0.04 0.82 0.13 0.00 -1.81 0.00 0.00 61.98 61.16 1xsa s VAL 103 Cb -0.08 -4.04 0.13 0.00 0.56 0.00 0.00 36.38 32.95 1xsa s VAL 103 CO 0.00 -0.20 1.41 2.29 -0.31 0.00 0.00 175.10 178.29 1xsa n LYS 104 N 5.97 0.03 -3.67 4.82 2.85 -0.87 -4.16 118.16 123.13 1xsa n LYS 104 Ca -0.01 0.26 -0.39 0.00 -1.05 0.00 0.00 58.31 57.13 1xsa n LYS 104 Cb 0.49 -1.50 -0.10 0.00 -0.65 0.00 0.00 35.03 33.26 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 -2.93 5.47 0.52 -5.58 -0.00 -1.26 -4.92 116.67 107.97 1xsa s ASP 105 Ca 0.07 -1.87 0.23 0.00 -0.00 0.00 0.00 52.55 50.98 1xsa s ASP 105 Cb 0.09 -1.92 1.34 0.00 -0.00 0.00 0.00 42.92 42.42 1xsa s ASP 105 CO 0.23 -0.59 2.02 0.22 -0.00 0.00 0.00 175.17 177.05 1xsa h TYR 106 N 8.26 0.05 -0.68 4.23 3.20 -1.97 0.46 116.97 130.53 1xsa h TYR 106 Ca -0.18 0.00 -0.17 0.00 3.14 0.00 0.00 58.73 61.52 1xsa h TYR 106 Cb 1.06 -0.01 -0.10 0.00 1.54 0.00 0.00 36.73 39.21 1xsa h TYR 106 CO 0.60 0.02 0.21 -0.40 -1.64 0.00 0.00 178.16 176.95 1xsa n ASP 107 N -4.42 4.82 -4.19 -2.11 3.85 -1.26 -5.02 116.55 108.22 1xsa n ASP 107 Ca 0.08 -3.20 -0.38 0.00 -0.71 0.00 0.00 54.79 50.58 1xsa n ASP 107 Cb 0.50 -0.72 0.02 0.00 -1.35 0.00 0.00 41.12 39.57 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 -0.12 0.16 -3.00 2.12 3.14 0.16 -4.81 118.33 115.98 1xsa n VAL 108 Ca 0.38 -0.49 -0.43 0.00 -2.96 0.00 0.00 64.34 60.84 1xsa n VAL 108 Cb 1.32 -0.06 -0.05 0.00 -1.06 0.00 0.00 33.84 33.99 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 -1.46 3.29 -1.11 1.45 2.56 -1.26 -4.97 118.70 117.19 1xsa s GLU 109 Ca 0.52 -0.41 -0.21 0.00 0.00 0.00 0.00 54.97 54.88 1xsa s GLU 109 Cb -0.39 -4.02 0.06 0.00 2.00 0.00 0.00 34.13 31.78 1xsa s GLU 109 CO 0.71 -1.25 1.53 0.42 -0.56 0.00 0.00 175.26 176.10 1xsa s ILE 110 N 3.26 4.04 0.02 -3.70 -1.09 -1.26 -4.44 121.20 118.03 1xsa s ILE 110 Ca 0.25 -1.19 -0.26 0.00 -2.23 0.00 0.00 60.65 57.23 1xsa s ILE 110 Cb -0.14 -5.09 -0.05 0.00 -1.58 0.00 0.00 42.46 35.60 1xsa s ILE 110 CO 0.18 -1.94 0.79 -0.60 -1.23 0.00 0.00 174.94 172.14 1xsa s ARG 111 N 4.59 4.50 -0.59 2.79 3.00 0.33 -4.80 118.95 128.77 1xsa s ARG 111 Ca 0.48 1.09 -0.08 0.00 -1.00 0.00 0.00 55.73 56.22 1xsa s ARG 111 Cb 0.01 -3.40 0.15 0.00 0.00 0.00 0.00 34.95 31.72 1xsa s ARG 111 CO -0.04 0.18 0.47 -0.51 0.00 0.00 0.00 175.30 175.39 1xsa s LEU 112 N 0.30 5.80 1.08 -0.88 1.43 -1.26 0.16 118.68 125.31 1xsa s LEU 112 Ca 0.41 -2.36 -0.14 0.00 -1.03 0.00 0.00 54.13 51.01 1xsa s LEU 112 Cb -0.20 -2.01 0.18 0.00 0.03 0.00 0.00 46.19 44.19 1xsa s LEU 112 CO 0.23 -0.57 0.71 -1.20 0.23 0.00 0.00 176.35 175.74 1xsa n SER 113 N 4.29 -1.54 -4.04 2.29 7.64 -1.09 -4.51 113.62 116.67 1xsa n SER 113 Ca 0.01 0.03 -0.14 0.00 1.01 0.00 0.00 58.87 59.79 1xsa n SER 113 Cb 0.41 -1.22 -0.06 0.00 -1.01 0.00 0.00 64.21 62.33 1xsa n SER 113 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1xsa n HIS 114 N -4.51 0.24 0.00 1.43 1.44 -1.26 -2.66 115.22 109.89 1xsa n HIS 114 Ca 0.05 -0.16 0.00 0.00 -2.01 0.00 0.00 57.72 55.60 1xsa n HIS 114 Cb 0.55 -1.09 0.00 0.00 0.12 0.00 0.00 29.99 29.57 1xsa n HIS 114 CO 0.00 0.00 0.00 0.39 -2.81 0.00 0.00 176.34 173.92 1xsa n GLU 115 N 6.03 0.00 -4.16 -1.40 1.02 -1.26 -5.13 120.64 115.74 1xsa n GLU 115 Ca 0.22 0.00 -0.15 0.00 -0.02 0.00 0.00 57.16 57.21 1xsa n GLU 115 Cb 0.41 0.00 -0.11 0.00 -0.02 0.00 0.00 31.44 31.72 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 -0.89 1.04 0.00 -0.32 3.76 -1.09 -4.49 115.29 113.30 1xsa s HIS 116 Ca 0.00 -0.61 0.00 0.00 -0.15 0.00 0.00 55.06 54.30 1xsa s HIS 116 Cb 0.00 -0.57 0.00 0.00 1.11 0.00 0.00 32.58 33.12 1xsa s HIS 116 CO 0.00 -0.00 0.42 0.94 -0.85 0.00 0.00 174.74 175.24 1xsa n GLN 117 N 0.77 0.25 -3.79 1.40 7.27 -1.24 -4.71 117.38 117.33 1xsa n GLN 117 Ca -0.18 -0.50 -0.13 0.00 0.07 0.00 0.00 57.00 56.26 1xsa n GLN 117 Cb 0.57 -0.72 -0.14 0.00 2.41 0.00 0.00 30.24 32.36 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 -0.17 -0.22 -0.17 1.69 0.00 -1.20 -4.98 121.76 116.72 1xsa s ALA 118 Ca 0.00 0.44 -0.15 0.00 0.00 0.00 0.00 51.96 52.25 1xsa s ALA 118 Cb 0.00 -0.29 0.04 0.00 0.00 0.00 0.00 23.12 22.88 1xsa s ALA 118 CO 0.00 -0.10 0.44 1.52 0.00 0.00 0.00 175.76 177.62 1xsa s TYR 119 N 0.61 -0.49 0.02 0.00 1.13 -1.26 -0.20 117.35 117.15 1xsa s TYR 119 Ca -0.05 1.19 -0.04 0.00 -1.41 0.00 0.00 57.07 56.76 1xsa s TYR 119 Cb -0.06 0.17 -0.01 0.00 -1.10 0.00 0.00 41.96 40.96 1xsa s TYR 119 CO -0.03 -0.24 0.07 1.03 -2.51 0.00 0.00 175.55 173.87 1xsa s ARG 120 N 0.32 0.46 -0.40 -3.49 0.52 -1.09 -4.99 118.95 110.28 1xsa s ARG 120 Ca -0.01 -0.57 -0.14 0.00 -0.52 0.00 0.00 55.73 54.50 1xsa s ARG 120 Cb -0.03 0.18 0.02 0.00 0.52 0.00 0.00 34.95 35.64 1xsa s ARG 120 CO -0.00 -0.10 0.28 -1.58 0.02 0.00 0.00 175.30 173.91 1xsa s TRP 121 N -1.75 3.24 0.37 -0.53 0.52 -1.26 -2.69 118.94 116.84 1xsa s TRP 121 Ca -0.12 -0.70 0.04 0.00 0.02 0.00 0.00 56.10 55.33 1xsa s TRP 121 Cb -0.07 -2.55 -0.04 0.00 -1.15 0.00 0.00 33.47 29.66 1xsa s TRP 121 CO -0.01 -0.61 0.08 -0.51 0.02 0.00 0.00 176.95 175.93 1xsa s LEU 122 N 1.64 2.11 0.00 2.99 1.43 0.65 -4.83 118.68 122.67 1xsa s LEU 122 Ca 0.04 -1.52 -0.10 0.00 -1.03 0.00 0.00 54.13 51.52 1xsa s LEU 122 Cb -0.19 -0.29 0.17 0.00 0.03 0.00 0.00 46.19 45.91 1xsa s LEU 122 CO 0.09 -0.76 1.04 0.61 0.23 0.00 0.00 176.35 177.56 1xsa n GLY 123 N -0.82 -0.87 0.16 -3.19 0.00 -1.26 0.42 105.19 99.64 1xsa n GLY 123 Ca -0.05 -1.79 -0.08 0.00 0.00 0.00 0.00 46.02 44.10 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 0.39 0.04 0.99 5.85 -1.90 0.98 115.31 121.66 1xsa h LEU 124 Ca -0.34 -0.00 -0.00 0.00 0.84 0.00 0.00 57.88 58.38 1xsa h LEU 124 Cb 1.00 -0.09 0.00 0.00 0.37 0.00 0.00 40.66 41.94 1xsa h LEU 124 CO 0.27 0.28 -0.02 1.05 -0.34 0.00 0.00 178.44 179.68 1xsa h GLU 125 N 0.47 -0.05 -0.30 1.25 4.11 -1.96 0.25 114.58 118.35 1xsa h GLU 125 Ca 0.14 0.00 -0.04 0.00 0.07 0.00 0.00 59.36 59.53 1xsa h GLU 125 Cb -0.03 0.01 -0.02 0.00 0.50 0.00 0.00 28.75 29.22 1xsa h GLU 125 CO -0.05 0.08 0.00 1.49 0.07 0.00 0.00 179.01 180.60 1xsa h GLU 126 N -0.17 0.46 0.00 1.06 4.81 -1.89 -0.72 114.58 118.12 1xsa h GLU 126 Ca -0.01 -0.09 -0.09 0.00 -0.13 0.00 0.00 59.36 59.04 1xsa h GLU 126 Cb 0.15 -0.07 -0.01 0.00 0.63 0.00 0.00 28.75 29.45 1xsa h GLU 126 CO 0.01 0.49 -0.45 0.00 -0.73 0.00 0.00 179.01 178.33 1xsa h ALA 127 N 1.56 1.04 -0.37 2.92 0.00 -0.39 -2.95 119.26 121.08 1xsa h ALA 127 Ca 0.10 -0.41 -0.10 0.00 0.00 0.00 0.00 54.91 54.50 1xsa h ALA 127 Cb 0.29 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 18.00 1xsa h ALA 127 CO 0.01 0.56 -0.15 0.00 0.00 0.00 0.00 179.25 179.67 1xsa h GLN 129 N 0.54 0.21 -0.33 0.00 -0.00 -1.37 -0.40 115.11 113.76 1xsa h GLN 129 Ca 0.08 -0.08 -0.01 0.00 -0.00 0.00 0.00 58.65 58.65 1xsa h GLN 129 Cb 0.69 -0.01 -0.01 0.00 -0.00 0.00 0.00 27.48 28.14 1xsa h GLN 129 CO 0.05 0.50 0.16 -0.07 -0.00 0.00 0.00 178.83 179.47 1xsa h LEU 130 N -0.10 0.42 -0.84 0.06 3.38 -1.54 -2.70 115.31 114.01 1xsa h LEU 130 Ca 0.03 -0.12 -0.05 0.00 0.09 0.00 0.00 57.88 57.83 1xsa h LEU 130 Cb 0.42 -0.11 -0.03 0.00 0.09 0.00 0.00 40.66 41.03 1xsa h LEU 130 CO 0.01 0.43 0.26 0.00 0.09 0.00 0.00 178.44 179.23 1xsa h ALA 131 N 1.02 1.07 0.00 1.53 0.00 -1.14 -3.39 119.26 118.35 1xsa h ALA 131 Ca 0.11 -0.21 0.00 0.00 0.00 0.00 0.00 54.91 54.82 1xsa h ALA 131 Cb 0.11 -0.29 0.00 0.00 0.00 0.00 0.00 17.79 17.61 1xsa h ALA 131 CO -0.01 0.65 0.00 0.00 0.00 0.00 0.00 179.25 179.88 1xsa n GLN 132 N -4.27 0.00 -3.41 0.00 10.64 -0.17 -4.83 117.38 115.35 1xsa n GLN 132 Ca 0.06 0.00 -0.38 0.00 -1.83 0.00 0.00 57.00 54.86 1xsa n GLN 132 Cb 0.21 -1.91 -0.06 0.00 -0.86 0.00 0.00 30.24 27.61 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 -0.31 3.60 0.16 2.61 0.08 -1.26 -4.97 117.98 117.88 1xsa s PHE 133 Ca 0.00 0.91 -0.16 0.00 0.12 0.00 0.00 56.93 57.80 1xsa s PHE 133 Cb 0.00 -2.43 0.08 0.00 -0.57 0.00 0.00 43.02 40.10 1xsa s PHE 133 CO 0.00 0.37 1.74 -0.22 -0.10 0.00 0.00 175.22 177.01 1xsa h LYS 134 N 5.88 0.23 -0.50 0.44 3.64 -1.98 0.32 116.57 124.60 1xsa h LYS 134 Ca -0.45 -0.01 -0.07 0.00 -1.27 0.00 0.00 60.65 58.84 1xsa h LYS 134 Cb 1.19 -0.05 -0.02 0.00 -0.41 0.00 0.00 32.23 32.94 1xsa h LYS 134 CO 0.70 0.15 0.03 0.93 -2.27 0.00 0.00 179.45 179.00 1xsa h GLU 135 N 0.24 0.87 -0.44 1.90 5.08 -1.93 -0.24 114.58 120.05 1xsa h GLU 135 Ca 0.18 -0.26 -0.04 0.00 -1.00 0.00 0.00 59.36 58.24 1xsa h GLU 135 Cb 0.18 -0.09 -0.02 0.00 0.50 0.00 0.00 28.75 29.33 1xsa h GLU 135 CO -0.21 0.89 0.14 0.52 -1.00 0.00 0.00 179.01 179.35 1xsa h MET 136 N 0.74 0.69 -0.66 2.33 2.86 -1.80 2.37 114.93 121.46 1xsa h MET 136 Ca 0.15 -0.15 0.02 0.00 -2.06 0.00 0.00 59.70 57.66 1xsa h MET 136 Cb 0.47 -0.10 -0.04 0.00 0.06 0.00 0.00 31.60 31.99 1xsa h MET 136 CO 0.02 0.67 0.43 0.87 1.06 0.00 0.00 176.91 179.96 1xsa h LYS 137 N 0.58 0.83 -0.06 1.72 1.57 -0.19 0.51 116.57 121.54 1xsa h LYS 137 Ca 0.14 -0.05 -0.07 0.00 -1.87 0.00 0.00 60.65 58.81 1xsa h LYS 137 Cb 0.27 -0.19 0.00 0.00 0.08 0.00 0.00 32.23 32.39 1xsa h LYS 137 CO -0.00 0.55 -0.22 0.00 -0.57 0.00 0.00 179.45 179.20 1xsa h ALA 138 N 1.26 0.10 -0.74 3.86 0.00 -0.49 0.02 119.26 123.28 1xsa h ALA 138 Ca 0.25 -0.40 0.07 0.00 0.00 0.00 0.00 54.91 54.83 1xsa h ALA 138 Cb -0.04 -0.01 -0.06 0.00 0.00 0.00 0.00 17.79 17.68 1xsa h ALA 138 CO -0.08 0.08 0.42 0.00 0.00 0.00 0.00 179.25 179.67 1xsa h ALA 139 N 0.42 1.01 -0.56 0.00 0.00 0.44 3.15 119.26 123.71 1xsa h ALA 139 Ca -0.01 0.02 -0.09 0.00 0.00 0.00 0.00 54.91 54.82 1xsa h ALA 139 Cb 0.87 -0.14 -0.02 0.00 0.00 0.00 0.00 17.79 18.50 1xsa h ALA 139 CO 0.05 0.09 -0.02 -0.07 0.00 0.00 0.00 179.25 179.29 1xsa h LEU 140 N 0.75 0.95 -0.07 0.00 3.38 0.04 0.70 115.31 121.06 1xsa h LEU 140 Ca 0.34 -0.27 -0.07 0.00 0.09 0.00 0.00 57.88 57.97 1xsa h LEU 140 Cb 0.24 -0.26 0.00 0.00 0.09 0.00 0.00 40.66 40.73 1xsa h LEU 140 CO -0.20 1.02 -0.23 -0.61 0.09 0.00 0.00 178.44 178.51 1xsa h GLN 141 N 0.89 0.29 -0.42 1.13 4.15 0.11 -2.22 115.11 119.04 1xsa h GLN 141 Ca 0.16 -0.21 -0.08 0.00 0.77 0.00 0.00 58.65 59.29 1xsa h GLN 141 Cb 0.55 0.04 -0.02 0.00 0.21 0.00 0.00 27.48 28.26 1xsa h GLN 141 CO 0.03 0.84 -0.05 0.93 -1.93 0.00 0.00 178.83 178.65 1xsa h GLU 142 N -0.21 0.72 -0.76 1.69 4.39 0.57 -1.79 114.58 119.20 1xsa h GLU 142 Ca -0.01 -0.20 0.01 0.00 0.34 0.00 0.00 59.36 59.50 1xsa h GLU 142 Cb 0.86 -0.08 -0.04 0.00 -0.10 0.00 0.00 28.75 29.39 1xsa h GLU 142 CO 0.05 0.76 0.50 0.78 -1.16 0.00 0.00 179.01 179.95 1xsa h GLY 143 N 0.96 1.07 1.49 -3.84 0.00 0.47 -1.49 103.07 101.73 1xsa h GLY 143 Ca 0.13 -0.40 -0.08 0.00 0.00 0.00 0.00 47.33 46.97 1xsa h GLY 143 CO 0.02 0.40 -0.10 0.45 0.00 0.00 0.00 176.54 177.31 1xsa h HIS 144 N 1.03 0.66 -0.21 5.60 3.86 -0.88 -2.89 115.15 122.33 1xsa h HIS 144 Ca 0.28 -0.10 0.03 0.00 -1.16 0.00 0.00 60.37 59.42 1xsa h HIS 144 Cb -0.11 -0.18 -0.03 0.00 1.06 0.00 0.00 27.41 28.15 1xsa h HIS 144 CO -0.02 0.69 0.02 0.37 0.86 0.00 0.00 177.93 179.86 1xsa h GLN 145 N 0.57 0.10 -0.46 2.45 4.15 -0.43 -2.10 115.11 119.38 1xsa h GLN 145 Ca 0.10 -0.01 -0.01 0.00 0.77 0.00 0.00 58.65 59.50 1xsa h GLN 145 Cb 0.51 -0.02 -0.02 0.00 0.21 0.00 0.00 27.48 28.15 1xsa h GLN 145 CO 0.03 0.07 0.24 0.35 -1.93 0.00 0.00 178.83 177.58 1xsa h PHE 146 N 0.10 0.66 -0.85 3.99 3.04 -1.34 -2.48 116.94 120.06 1xsa h PHE 146 Ca 0.10 -0.03 0.10 0.00 3.98 0.00 0.00 57.97 62.12 1xsa h PHE 146 Cb 0.11 -0.21 -0.06 0.00 2.56 0.00 0.00 35.95 38.35 1xsa h PHE 146 CO -0.16 0.51 0.55 -0.07 -2.02 0.00 0.00 178.31 177.12 1xsa h LEU 147 N 0.61 0.73 -1.47 0.59 3.38 -1.27 0.12 115.31 118.00 1xsa h LEU 147 Ca 0.16 0.02 0.25 0.00 0.09 0.00 0.00 57.88 58.40 1xsa h LEU 147 Cb 0.09 -0.13 -0.08 0.00 0.09 0.00 0.00 40.66 40.63 1xsa h LEU 147 CO -0.02 0.43 0.66 0.00 0.09 0.00 0.00 178.44 179.60 1xsa n SER 149 N -4.55 0.49 0.00 0.00 7.64 0.40 -4.13 113.62 113.47 1xsa n SER 149 Ca 0.23 -2.00 0.00 0.00 1.01 0.00 0.00 58.87 58.11 1xsa n SER 149 Cb 0.84 -0.06 0.00 0.00 -1.01 0.00 0.00 64.21 63.97 1xsa n SER 149 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1xsa n ILE 150 N -0.24 0.00 1.65 0.44 3.06 1.05 -4.95 119.36 120.37 1xsa n ILE 150 Ca 0.03 0.00 0.00 0.00 -2.50 0.00 0.00 62.75 60.28 1xsa n ILE 150 Cb 0.08 0.00 0.00 0.00 0.54 0.00 0.00 39.64 40.26 1xsa n ILE 150 CO 0.00 0.00 0.00 -0.62 -2.50 0.00 0.00 176.55 173.43 1xsa n GLU 151 N 0.00 1.00 -0.07 9.51 1.02 -1.26 -3.65 120.64 127.19 1xsa n GLU 151 Ca 0.00 -0.00 -0.10 0.00 -0.02 0.00 0.00 57.16 57.03 1xsa n GLU 151 Cb 0.00 -1.17 0.04 0.00 -0.02 0.00 0.00 31.44 30.29 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 2.66 0.71 0.00 0.62 0.00 -1.81 -3.51 119.26 117.93 1xsa h ALA 152 Ca 0.00 -0.44 0.00 0.00 0.00 0.00 0.00 54.91 54.47 1xsa h ALA 152 Cb 0.17 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 17.84 1xsa h ALA 152 CO 0.00 0.66 0.00 1.28 0.00 0.00 0.00 179.25 181.19