#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 0.04 -0.28 1.61 0.13 -2.03 -2.76 132.00 128.72 1xsa h PRO 2 Ca 0.00 -0.03 0.00 0.00 -0.87 0.00 0.00 66.00 65.10 1xsa h PRO 2 Cb 0.00 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.13 1xsa h PRO 2 CO 0.00 0.65 0.00 1.28 -0.23 0.00 0.00 178.00 179.70 1xsa n LEU 3 N -3.81 1.45 0.00 1.56 4.77 -1.26 -5.00 117.00 114.71 1xsa n LEU 3 Ca -0.01 -0.72 0.00 0.00 -0.03 0.00 0.00 56.01 55.24 1xsa n LEU 3 Cb 0.62 -0.18 0.00 0.00 -2.33 0.00 0.00 43.42 41.53 1xsa n LEU 3 CO 0.43 0.36 0.00 0.61 -1.33 0.00 0.00 177.39 177.45 1xsa n GLY 4 N 0.91 0.50 3.65 -0.72 0.00 -1.04 -4.09 105.19 104.40 1xsa n GLY 4 Ca 0.09 -2.32 -0.39 0.00 0.00 0.00 0.00 46.02 43.41 1xsa n GLY 4 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1xsa s SER 5 N -1.32 6.41 0.20 1.61 1.04 -1.26 -2.35 113.70 118.03 1xsa s SER 5 Ca 0.00 0.49 0.00 0.00 0.48 0.00 0.00 55.95 56.92 1xsa s SER 5 Cb 0.00 -2.24 0.00 0.00 0.10 0.00 0.00 66.02 63.88 1xsa s SER 5 CO 0.00 -0.13 0.00 0.23 0.98 0.00 0.00 173.24 174.32 1xsa n MET 6 N 4.79 -1.12 -3.55 4.02 2.81 -1.26 -4.79 117.12 118.03 1xsa n MET 6 Ca -0.07 0.89 -0.34 0.00 -1.81 0.00 0.00 57.70 56.37 1xsa n MET 6 Cb 0.51 -1.65 -0.05 0.00 -0.71 0.00 0.00 33.22 31.32 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 -4.18 3.70 0.02 3.04 0.00 -1.26 -5.00 121.76 118.08 1xsa s ALA 7 Ca 0.00 -0.37 -0.00 0.00 0.00 0.00 0.00 51.96 51.58 1xsa s ALA 7 Cb 0.00 -2.29 -0.00 0.00 0.00 0.00 0.00 23.12 20.83 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 0.57 0.21 -4.03 0.00 4.77 -1.26 -4.82 117.00 112.45 1xsa n LEU 8 Ca -0.05 0.03 -0.29 0.00 -0.03 0.00 0.00 56.01 55.66 1xsa n LEU 8 Cb 0.52 -0.07 -0.17 0.00 -2.33 0.00 0.00 43.42 41.37 1xsa n LEU 8 CO 0.44 -0.55 -0.49 0.00 -1.33 0.00 0.00 177.39 175.47 1xsa s ARG 9 N -1.19 2.22 0.41 3.23 1.70 -1.26 -0.65 118.95 123.41 1xsa s ARG 9 Ca -0.00 -0.54 0.08 0.00 -0.47 0.00 0.00 55.73 54.80 1xsa s ARG 9 Cb 0.00 -1.99 -0.02 0.00 -0.57 0.00 0.00 34.95 32.37 1xsa s ARG 9 CO 0.00 -0.17 0.36 0.00 -1.08 0.00 0.00 175.30 174.41 1xsa s ALA 10 N 1.30 4.02 -0.02 7.88 0.00 1.30 -2.59 121.76 133.65 1xsa s ALA 10 Ca 0.00 -1.88 -0.05 0.00 0.00 0.00 0.00 51.96 50.03 1xsa s ALA 10 Cb -0.14 -1.00 0.01 0.00 0.00 0.00 0.00 23.12 21.99 1xsa s ALA 10 CO -0.07 -0.20 0.12 0.00 0.00 0.00 0.00 175.76 175.61 1xsa s GLY 12 N -0.62 1.52 -0.16 0.00 0.00 0.27 -2.40 107.32 105.93 1xsa s GLY 12 Ca -0.07 -1.57 0.00 0.00 0.00 0.00 0.00 44.72 43.08 1xsa s GLY 12 CO 0.01 -1.10 -0.16 1.08 0.00 0.00 0.00 173.10 172.93 1xsa s LEU 13 N -3.22 2.41 -0.97 0.66 1.43 -1.23 -2.39 118.68 115.37 1xsa s LEU 13 Ca 0.33 -0.51 -0.24 0.00 -1.03 0.00 0.00 54.13 52.68 1xsa s LEU 13 Cb 0.01 -1.55 -0.04 0.00 0.03 0.00 0.00 46.19 44.64 1xsa s LEU 13 CO 0.19 0.06 1.90 -0.63 0.23 0.00 0.00 176.35 178.11 1xsa s ILE 14 N 0.94 3.52 0.11 -0.59 -1.09 1.29 -4.62 121.20 120.75 1xsa s ILE 14 Ca -0.03 -0.53 -0.29 0.00 -2.23 0.00 0.00 60.65 57.56 1xsa s ILE 14 Cb -0.15 -4.22 -0.06 0.00 -1.58 0.00 0.00 42.46 36.46 1xsa s ILE 14 CO -0.02 -1.05 0.93 -0.63 -1.23 0.00 0.00 174.94 172.93 1xsa s ILE 15 N 9.75 4.52 0.01 2.92 1.01 -1.26 -1.66 121.20 136.48 1xsa s ILE 15 Ca 0.68 2.01 -0.15 0.00 0.00 0.00 0.00 60.65 63.18 1xsa s ILE 15 Cb -0.05 -4.29 0.02 0.00 0.01 0.00 0.00 42.46 38.15 1xsa s ILE 15 CO 0.01 0.33 0.32 0.72 0.00 0.00 0.00 174.94 176.33 1xsa s PHE 16 N -0.05 -0.17 -0.08 3.97 -0.12 -0.78 -1.51 117.98 119.24 1xsa s PHE 16 Ca 0.45 0.18 0.03 0.00 -0.05 0.00 0.00 56.93 57.54 1xsa s PHE 16 Cb -0.23 0.11 0.01 0.00 -0.63 0.00 0.00 43.02 42.28 1xsa s PHE 16 CO 0.29 -0.45 -0.16 0.50 -0.05 0.00 0.00 175.22 175.35 1xsa s ARG 17 N -1.85 2.11 -0.16 1.99 3.52 -0.08 -3.29 118.95 121.20 1xsa s ARG 17 Ca -0.10 -0.55 -0.08 0.00 -0.13 0.00 0.00 55.73 54.87 1xsa s ARG 17 Cb -0.03 -1.68 -0.04 0.00 -1.56 0.00 0.00 34.95 31.64 1xsa s ARG 17 CO 0.01 0.07 0.10 -0.98 -0.81 0.00 0.00 175.30 173.69 1xsa s ARG 18 N 0.57 3.78 0.70 5.12 1.70 -1.24 -0.69 118.95 128.88 1xsa s ARG 18 Ca -0.16 -0.25 -0.01 0.00 -0.47 0.00 0.00 55.73 54.85 1xsa s ARG 18 Cb -0.16 -3.23 0.14 0.00 -0.57 0.00 0.00 34.95 31.13 1xsa s ARG 18 CO 0.05 0.48 0.96 0.00 -1.08 0.00 0.00 175.30 175.71 1xsa h LEU 20 N 0.00 0.63 -7.21 0.00 3.38 -1.99 -3.46 115.31 106.66 1xsa h LEU 20 Ca -0.32 0.03 0.13 0.00 0.09 0.00 0.00 57.88 57.82 1xsa h LEU 20 Cb 1.16 -0.09 -0.13 0.00 0.09 0.00 0.00 40.66 41.69 1xsa h LEU 20 CO 0.34 0.39 0.49 -0.51 0.09 0.00 0.00 178.44 179.24 1xsa s ILE 21 N -6.07 0.00 0.52 1.22 1.10 -1.26 -5.05 121.20 111.66 1xsa s ILE 21 Ca -0.13 -0.21 -0.22 0.00 -0.51 0.00 0.00 60.65 59.58 1xsa s ILE 21 Cb 0.17 -1.32 -0.06 0.00 0.15 0.00 0.00 42.46 41.41 1xsa s ILE 21 CO 0.77 0.00 1.31 -2.84 -2.11 0.00 0.00 174.94 172.07 1xsa s PRO 22 N -3.17 3.31 0.00 3.50 0.02 -1.26 -4.33 135.00 133.06 1xsa s PRO 22 Ca 0.07 2.13 0.00 0.00 0.02 0.00 0.00 61.00 63.22 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 -1.02 0.00 1.63 -0.33 0.00 0.00 177.00 177.22 1xsa n LYS 23 N -0.87 0.00 -0.05 5.54 5.02 -1.26 -4.90 118.16 121.63 1xsa n LYS 23 Ca 0.09 0.00 -0.20 0.00 -2.02 0.00 0.00 58.31 56.18 1xsa n LYS 23 Cb 0.46 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 1.67 -0.25 -0.18 3.14 -1.26 -4.87 118.33 116.59 1xsa n VAL 24 Ca 0.00 -0.62 0.00 0.00 -2.96 0.00 0.00 64.34 60.76 1xsa n VAL 24 Cb 0.00 -1.62 0.00 0.00 -1.06 0.00 0.00 33.84 31.16 1xsa n VAL 24 CO 0.00 0.00 0.00 -0.67 -6.46 0.00 0.00 176.83 169.70 1xsa n ASP 25 N -3.41 0.00 -0.01 6.55 2.03 -1.26 -4.94 116.55 115.50 1xsa n ASP 25 Ca -0.37 -0.12 0.15 0.00 0.52 0.00 0.00 54.79 54.96 1xsa n ASP 25 Cb 1.02 0.00 0.70 0.00 -0.72 0.00 0.00 41.12 42.12 1xsa n ASP 25 CO 0.00 0.00 0.00 0.59 -1.92 0.00 0.00 177.20 175.87 1xsa n ASN 26 N 0.00 0.07 -1.50 1.67 5.03 -1.26 -4.97 115.26 114.30 1xsa n ASN 26 Ca 0.00 -0.07 0.00 0.00 0.87 0.00 0.00 54.58 55.38 1xsa n ASN 26 Cb 0.05 -0.29 0.00 0.00 -1.02 0.00 0.00 39.78 38.53 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 -1.29 -6.67 0.23 6.41 5.03 -1.26 -4.41 115.26 113.30 1xsa n ASN 27 Ca 0.13 1.26 0.07 0.00 0.87 0.00 0.00 54.58 56.91 1xsa n ASN 27 Cb 0.27 -4.33 0.55 0.00 -1.02 0.00 0.00 39.78 35.24 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 0.75 1.51 -2.86 5.41 0.00 -1.89 -3.42 119.26 118.75 1xsa h ALA 28 Ca 0.00 -0.18 -0.58 0.00 0.00 0.00 0.00 54.91 54.15 1xsa h ALA 28 Cb 0.43 -0.03 -0.07 0.00 0.00 0.00 0.00 17.79 18.11 1xsa h ALA 28 CO 0.00 0.25 -0.15 0.42 0.00 0.00 0.00 179.25 179.76 1xsa s ILE 29 N -4.41 5.13 0.11 0.00 1.01 -1.26 0.22 121.20 122.00 1xsa s ILE 29 Ca -0.03 0.93 0.03 0.00 0.00 0.00 0.00 60.65 61.58 1xsa s ILE 29 Cb 0.15 -3.79 -0.04 0.00 0.01 0.00 0.00 42.46 38.78 1xsa s ILE 29 CO 0.67 0.40 -0.09 -1.61 0.00 0.00 0.00 174.94 174.30 1xsa s GLU 30 N 0.14 0.90 0.02 2.79 2.02 0.13 -4.44 118.70 120.26 1xsa s GLU 30 Ca 0.25 -1.30 0.03 0.00 0.02 0.00 0.00 54.97 53.98 1xsa s GLU 30 Cb -0.16 -0.46 -0.04 0.00 0.10 0.00 0.00 34.13 33.58 1xsa s GLU 30 CO 0.11 0.05 -0.05 -0.06 0.02 0.00 0.00 175.26 175.33 1xsa s PHE 31 N -3.06 2.93 -0.40 1.61 0.08 1.08 -0.90 117.98 119.32 1xsa s PHE 31 Ca 0.11 -0.02 -0.13 0.00 0.12 0.00 0.00 56.93 57.01 1xsa s PHE 31 Cb 0.01 -1.60 0.03 0.00 -0.57 0.00 0.00 43.02 40.89 1xsa s PHE 31 CO -0.01 0.41 0.26 -1.17 -0.10 0.00 0.00 175.22 174.61 1xsa s LEU 32 N -1.58 4.99 0.18 -0.37 2.96 -0.57 -1.35 118.68 122.93 1xsa s LEU 32 Ca 0.19 -1.02 0.08 0.00 -0.22 0.00 0.00 54.13 53.15 1xsa s LEU 32 Cb -0.11 -2.09 -0.04 0.00 0.50 0.00 0.00 46.19 44.45 1xsa s LEU 32 CO 0.10 -0.45 -0.02 -0.76 -1.32 0.00 0.00 176.35 173.90 1xsa s LEU 33 N 1.60 3.23 -0.04 -0.68 1.43 -1.13 -4.52 118.68 118.57 1xsa s LEU 33 Ca 0.03 -0.45 0.06 0.00 -1.03 0.00 0.00 54.13 52.75 1xsa s LEU 33 Cb -0.20 -1.88 -0.02 0.00 0.03 0.00 0.00 46.19 44.12 1xsa s LEU 33 CO 0.08 0.09 -0.23 -0.76 0.23 0.00 0.00 176.35 175.76 1xsa s LEU 34 N -2.95 2.22 -0.37 1.79 1.43 0.16 -2.52 118.68 118.44 1xsa s LEU 34 Ca 0.27 -0.42 -0.11 0.00 -1.03 0.00 0.00 54.13 52.84 1xsa s LEU 34 Cb -0.09 -1.40 0.02 0.00 0.03 0.00 0.00 46.19 44.75 1xsa s LEU 34 CO 0.18 0.30 0.20 -1.58 0.23 0.00 0.00 176.35 175.68 1xsa s GLN 35 N -0.50 2.92 0.02 1.70 0.74 -0.02 -0.59 119.66 123.92 1xsa s GLN 35 Ca 0.06 -1.02 -0.30 0.00 0.05 0.00 0.00 55.36 54.15 1xsa s GLN 35 Cb -0.11 -3.72 -0.06 0.00 1.10 0.00 0.00 33.01 30.22 1xsa s GLN 35 CO 0.01 -0.65 1.45 0.00 -0.55 0.00 0.00 175.29 175.54 1xsa s ALA 36 N 1.57 3.60 -0.69 1.58 0.00 -0.95 -3.18 121.76 123.69 1xsa s ALA 36 Ca 0.03 0.96 0.23 0.00 0.00 0.00 0.00 51.96 53.17 1xsa s ALA 36 Cb -0.19 -3.61 0.00 0.00 0.00 0.00 0.00 23.12 19.32 1xsa s ALA 36 CO 0.07 -0.93 0.99 0.45 0.00 0.00 0.00 175.76 176.35 1xsa n SER 37 N 5.30 0.64 -0.82 0.00 2.88 -1.26 -2.98 113.62 117.38 1xsa n SER 37 Ca 0.13 -0.38 0.07 0.00 -1.33 0.00 0.00 58.87 57.36 1xsa n SER 37 Cb 0.43 0.88 0.19 0.00 -0.75 0.00 0.00 64.21 64.96 1xsa n SER 37 CO 0.00 0.00 0.00 0.47 -1.23 0.00 0.00 175.04 174.28 1xsa n ASP 38 N -1.83 2.38 0.00 -3.46 8.00 -1.26 -4.84 116.55 115.54 1xsa n ASP 38 Ca 0.02 -2.04 0.00 0.00 0.71 0.00 0.00 54.79 53.48 1xsa n ASP 38 Cb 0.41 -0.31 0.00 0.00 -0.02 0.00 0.00 41.12 41.20 1xsa n ASP 38 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1xsa n GLY 39 N 1.11 4.25 0.98 0.44 0.00 -1.25 -5.00 105.19 105.71 1xsa n GLY 39 Ca 0.14 -0.74 0.11 0.00 0.00 0.00 0.00 46.02 45.53 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 0.47 -1.65 -0.61 -0.00 -1.26 -4.97 119.36 111.34 1xsa n ILE 40 Ca 0.00 -0.64 -0.00 0.00 -0.00 0.00 0.00 62.75 62.10 1xsa n ILE 40 Cb 0.00 0.71 0.00 0.00 -0.00 0.00 0.00 39.64 40.35 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 1.13 -0.33 -4.47 4.28 8.25 -1.16 -5.08 115.22 117.84 1xsa n HIS 41 Ca 0.18 0.13 -0.27 0.00 -0.26 0.00 0.00 57.72 57.51 1xsa n HIS 41 Cb 0.51 -1.76 -0.13 0.00 1.12 0.00 0.00 29.99 29.72 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 -2.04 2.03 -0.11 4.41 -3.43 -1.25 -4.90 115.29 109.99 1xsa s HIS 42 Ca 0.01 -0.40 -0.13 0.00 -0.80 0.00 0.00 55.06 53.75 1xsa s HIS 42 Cb -0.00 -1.14 -0.05 0.00 -1.43 0.00 0.00 32.58 29.96 1xsa s HIS 42 CO 0.08 0.21 0.29 -1.58 -2.00 0.00 0.00 174.74 171.75 1xsa s TRP 43 N -1.01 3.55 -0.15 0.38 0.52 -1.26 -2.24 118.94 118.73 1xsa s TRP 43 Ca 0.10 0.68 -0.30 0.00 0.02 0.00 0.00 56.10 56.60 1xsa s TRP 43 Cb -0.10 -2.26 0.12 0.00 -1.15 0.00 0.00 33.47 30.09 1xsa s TRP 43 CO 0.04 0.43 0.98 -0.08 0.02 0.00 0.00 176.95 178.34 1xsa s THR 44 N -0.19 0.00 0.88 2.01 -1.32 0.24 -4.44 115.64 112.82 1xsa s THR 44 Ca 0.18 0.00 -0.11 0.00 -1.21 0.00 0.00 61.69 60.55 1xsa s THR 44 Cb -0.14 -1.00 0.12 0.00 -1.51 0.00 0.00 72.50 69.97 1xsa s THR 44 CO 0.06 0.00 1.10 -2.16 -2.21 0.00 0.00 174.62 171.41 1xsa s PRO 45 N -1.11 1.37 -0.73 7.08 0.05 -1.26 0.35 135.00 140.76 1xsa s PRO 45 Ca -0.02 1.11 -0.26 0.00 0.05 0.00 0.00 61.00 61.87 1xsa s PRO 45 Cb -0.00 -1.80 -0.11 0.00 0.05 0.00 0.00 34.50 32.64 1xsa s PRO 45 CO 0.02 -2.24 2.33 -1.25 0.05 0.00 0.00 177.00 175.91 1xsa s PRO 46 N -4.82 1.87 -0.02 0.56 0.04 -1.26 -4.78 135.00 126.59 1xsa s PRO 46 Ca 0.64 0.62 0.02 0.00 0.04 0.00 0.00 61.00 62.32 1xsa s PRO 46 Cb -0.19 -4.75 0.00 0.00 0.04 0.00 0.00 34.50 29.60 1xsa s PRO 46 CO 0.57 -3.98 -0.06 -1.59 0.04 0.00 0.00 177.00 171.98 1xsa s LYS 47 N 8.44 0.64 0.20 4.56 -2.85 -1.26 -3.33 119.74 126.14 1xsa s LYS 47 Ca 0.90 -0.21 0.04 0.00 -1.00 0.00 0.00 55.97 55.69 1xsa s LYS 47 Cb -0.13 -0.63 -0.05 0.00 -2.06 0.00 0.00 37.83 34.96 1xsa s LYS 47 CO 0.12 0.09 -0.03 0.20 0.10 0.00 0.00 175.35 175.82 1xsa s GLY 48 N 0.14 1.36 0.94 0.59 0.00 -1.01 -4.94 107.32 104.41 1xsa s GLY 48 Ca -0.01 -1.66 -0.11 0.00 0.00 0.00 0.00 44.72 42.93 1xsa s GLY 48 CO -0.00 -1.62 1.09 -1.58 0.00 0.00 0.00 173.10 170.98 1xsa s HIS 49 N -3.43 2.00 -0.24 1.90 2.46 -1.26 -1.89 115.29 114.84 1xsa s HIS 49 Ca 0.24 1.38 -0.12 0.00 0.47 0.00 0.00 55.06 57.03 1xsa s HIS 49 Cb 0.05 -3.18 -0.05 0.00 -0.13 0.00 0.00 32.58 29.27 1xsa s HIS 49 CO 0.06 -2.73 0.23 0.54 -2.47 0.00 0.00 174.74 170.36 1xsa s VAL 50 N -2.78 5.31 1.07 0.89 0.11 -1.07 -4.75 120.40 119.18 1xsa s VAL 50 Ca 0.65 0.30 -0.14 0.00 -2.93 0.00 0.00 61.98 59.86 1xsa s VAL 50 Cb -0.20 -3.56 0.23 0.00 -1.53 0.00 0.00 36.38 31.31 1xsa s VAL 50 CO 0.59 0.30 1.10 -0.70 -3.33 0.00 0.00 175.10 173.05 1xsa s GLU 51 N 1.31 -0.17 0.00 1.54 2.12 -1.26 -4.87 118.70 117.36 1xsa s GLU 51 Ca 0.10 0.33 0.00 0.00 0.36 0.00 0.00 54.97 55.76 1xsa s GLU 51 Cb -0.14 -1.68 0.00 0.00 0.26 0.00 0.00 34.13 32.56 1xsa s GLU 51 CO 0.07 -3.09 0.72 -0.35 -0.54 0.00 0.00 175.26 172.06 1xsa n PRO 52 N -4.40 0.94 0.00 4.30 -0.04 -1.26 -3.57 135.00 130.98 1xsa n PRO 52 Ca 0.07 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.53 1xsa n PRO 52 Cb 0.58 -1.22 0.00 0.00 -0.04 0.00 0.00 33.50 32.82 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 0.25 0.00 3.95 0.55 0.00 -1.26 -5.10 105.19 103.57 1xsa n GLY 53 Ca 0.00 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.75 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 -0.62 1.35 0.48 1.61 -1.05 -1.23 -5.09 118.70 114.15 1xsa s GLU 54 Ca 0.00 -0.59 0.09 0.00 -0.15 0.00 0.00 54.97 54.32 1xsa s GLU 54 Cb 0.00 -2.08 0.04 0.00 -0.44 0.00 0.00 34.13 31.66 1xsa s GLU 54 CO 0.00 -1.83 0.66 0.34 0.95 0.00 0.00 175.26 175.38 1xsa s ASP 55 N -4.75 5.42 0.01 0.83 3.68 -1.26 -4.77 116.67 115.82 1xsa s ASP 55 Ca 0.68 -0.61 -0.23 0.00 2.13 0.00 0.00 52.55 54.52 1xsa s ASP 55 Cb -0.06 -0.26 -0.13 0.00 -1.45 0.00 0.00 42.92 41.03 1xsa s ASP 55 CO 0.48 -1.00 1.03 0.44 0.13 0.00 0.00 175.17 176.26 1xsa h ASP 56 N 0.45 -0.71 -0.53 -0.34 3.32 -1.97 -0.16 116.42 116.48 1xsa h ASP 56 Ca -0.36 0.02 -0.08 0.00 0.02 0.00 0.00 57.03 56.64 1xsa h ASP 56 Cb 1.28 0.18 -0.02 0.00 0.22 0.00 0.00 39.33 41.00 1xsa h ASP 56 CO 0.43 -0.37 0.03 0.25 -1.72 0.00 0.00 179.24 177.87 1xsa h LEU 57 N -1.11 0.90 -1.41 1.55 5.85 -1.96 -1.57 115.31 117.55 1xsa h LEU 57 Ca -0.09 -0.29 0.12 0.00 0.84 0.00 0.00 57.88 58.47 1xsa h LEU 57 Cb 0.64 -0.24 -0.06 0.00 0.37 0.00 0.00 40.66 41.37 1xsa h LEU 57 CO 0.14 0.97 0.52 -0.33 -0.34 0.00 0.00 178.44 179.40 1xsa h GLU 58 N 0.80 0.59 -0.44 1.25 5.08 -1.96 0.79 114.58 120.70 1xsa h GLU 58 Ca 0.16 -0.04 -0.08 0.00 -1.00 0.00 0.00 59.36 58.40 1xsa h GLU 58 Cb 0.49 -0.13 -0.02 0.00 0.50 0.00 0.00 28.75 29.59 1xsa h GLU 58 CO 0.02 0.39 -0.02 1.15 -1.00 0.00 0.00 179.01 179.55 1xsa h THR 59 N 0.61 1.26 -0.58 1.13 2.02 -0.23 0.57 112.91 117.69 1xsa h THR 59 Ca 0.39 -1.08 -0.03 0.00 0.77 0.00 0.00 66.41 66.45 1xsa h THR 59 Cb 0.64 1.09 -0.03 0.00 -1.74 0.00 0.00 68.15 68.11 1xsa h THR 59 CO -0.15 0.37 0.23 0.00 0.37 0.00 0.00 175.52 176.34 1xsa h ALA 60 N 0.89 0.75 -0.53 6.16 0.00 0.63 0.17 119.26 127.34 1xsa h ALA 60 Ca 0.12 -0.16 -0.05 0.00 0.00 0.00 0.00 54.91 54.82 1xsa h ALA 60 Cb 0.53 -0.23 -0.02 0.00 0.00 0.00 0.00 17.79 18.07 1xsa h ALA 60 CO 0.03 0.37 0.13 -0.07 0.00 0.00 0.00 179.25 179.70 1xsa h LEU 61 N 0.80 0.75 -0.03 0.00 3.38 0.73 0.60 115.31 121.54 1xsa h LEU 61 Ca 0.19 -0.13 -0.00 0.00 0.09 0.00 0.00 57.88 58.03 1xsa h LEU 61 Cb 0.20 -0.19 -0.00 0.00 0.09 0.00 0.00 40.66 40.76 1xsa h LEU 61 CO -0.02 0.73 0.01 -0.09 0.09 0.00 0.00 178.44 179.17 1xsa h ARG 62 N 0.77 0.05 -0.44 1.13 2.43 0.13 0.41 114.38 118.86 1xsa h ARG 62 Ca 0.17 -0.01 -0.11 0.00 -0.81 0.00 0.00 59.98 59.22 1xsa h ARG 62 Cb 0.28 -0.01 -0.01 0.00 -0.42 0.00 0.00 29.97 29.81 1xsa h ARG 62 CO -0.00 0.21 -0.17 0.00 -1.51 0.00 0.00 179.97 178.49 1xsa h ALA 63 N 0.84 0.61 -0.44 2.80 0.00 -0.35 1.04 119.26 123.76 1xsa h ALA 63 Ca 0.01 -0.36 0.07 0.00 0.00 0.00 0.00 54.91 54.63 1xsa h ALA 63 Cb 0.18 -0.15 -0.06 0.00 0.00 0.00 0.00 17.79 17.75 1xsa h ALA 63 CO -0.00 0.55 0.08 1.15 0.00 0.00 0.00 179.25 181.04 1xsa h THR 64 N 0.72 0.76 -0.00 0.00 2.02 0.38 2.83 112.91 119.61 1xsa h THR 64 Ca 0.10 -0.07 -0.23 0.00 0.77 0.00 0.00 66.41 66.98 1xsa h THR 64 Cb 0.73 0.52 0.00 0.00 -1.74 0.00 0.00 68.15 67.66 1xsa h THR 64 CO 0.06 0.04 -0.94 -0.61 0.37 0.00 0.00 175.52 174.44 1xsa h GLN 65 N 0.21 0.41 0.00 6.66 4.15 0.15 -1.65 115.11 125.05 1xsa h GLN 65 Ca 0.22 -0.44 -0.06 0.00 0.77 0.00 0.00 58.65 59.13 1xsa h GLN 65 Cb 0.28 0.12 -0.01 0.00 0.21 0.00 0.00 27.48 28.08 1xsa h GLN 65 CO -0.29 1.11 -0.48 0.93 -1.93 0.00 0.00 178.83 178.17 1xsa h GLU 66 N 0.23 0.00 -0.18 1.69 4.39 0.21 0.41 114.58 121.34 1xsa h GLU 66 Ca -0.08 0.00 -0.07 0.00 0.34 0.00 0.00 59.36 59.56 1xsa h GLU 66 Cb 1.57 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 30.21 1xsa h GLU 66 CO 0.16 0.52 -0.19 0.93 -1.16 0.00 0.00 179.01 179.28 1xsa h GLU 67 N -1.00 0.30 0.00 2.33 5.08 0.48 -2.50 114.58 119.27 1xsa h GLU 67 Ca -0.10 -0.09 -0.03 0.00 -1.00 0.00 0.00 59.36 58.15 1xsa h GLU 67 Cb 0.73 -0.03 -0.01 0.00 0.50 0.00 0.00 28.75 29.94 1xsa h GLU 67 CO -0.06 0.48 -1.29 0.00 -1.00 0.00 0.00 179.01 177.15 1xsa n ALA 68 N -2.48 2.10 -0.32 3.43 0.00 -1.09 -4.33 120.51 117.81 1xsa n ALA 68 Ca -0.01 -0.20 0.00 0.00 0.00 0.00 0.00 53.44 53.24 1xsa n ALA 68 Cb 0.32 -0.08 0.00 0.00 0.00 0.00 0.00 19.45 19.69 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 2.34 0.83 3.53 0.00 0.00 0.23 0.30 105.19 112.43 1xsa n GLY 69 Ca -0.03 -0.13 -0.37 0.00 0.00 0.00 0.00 46.02 45.49 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 4.74 0.57 -0.61 1.01 -0.67 -4.15 121.20 120.08 1xsa s ILE 70 Ca 0.00 -0.03 -0.08 0.00 0.00 0.00 0.00 60.65 60.54 1xsa s ILE 70 Cb 0.00 -3.21 -0.03 0.00 0.01 0.00 0.00 42.46 39.23 1xsa s ILE 70 CO 0.00 0.33 0.92 -1.83 0.00 0.00 0.00 174.94 174.36 1xsa s GLU 71 N 1.41 3.43 0.47 2.79 -1.05 -1.26 -1.54 118.70 122.95 1xsa s GLU 71 Ca 0.06 0.40 0.23 0.00 -0.15 0.00 0.00 54.97 55.51 1xsa s GLU 71 Cb -0.15 -2.22 1.18 0.00 -0.44 0.00 0.00 34.13 32.50 1xsa s GLU 71 CO 0.05 -0.47 1.98 0.00 0.95 0.00 0.00 175.26 177.77 1xsa h ALA 72 N -0.10 1.30 -0.80 -0.84 0.00 -1.88 -2.60 119.26 114.34 1xsa h ALA 72 Ca -0.45 -0.18 0.14 0.00 0.00 0.00 0.00 54.91 54.42 1xsa h ALA 72 Cb 1.21 -0.03 -0.06 0.00 0.00 0.00 0.00 17.79 18.91 1xsa h ALA 72 CO 0.62 0.24 0.53 0.78 0.00 0.00 0.00 179.25 181.42 1xsa h GLY 73 N 1.06 0.89 -1.78 0.00 0.00 -2.01 0.25 103.07 101.47 1xsa h GLY 73 Ca -0.00 -0.23 0.00 0.00 0.00 0.00 0.00 47.33 47.10 1xsa h GLY 73 CO 0.03 0.08 0.00 0.61 0.00 0.00 0.00 176.54 177.25 1xsa n GLN 74 N -4.51 2.25 -4.45 4.80 10.64 -0.99 -4.91 117.38 120.22 1xsa n GLN 74 Ca 0.15 -1.86 -0.30 0.00 -1.83 0.00 0.00 57.00 53.16 1xsa n GLN 74 Cb 0.50 -1.48 -0.12 0.00 -0.86 0.00 0.00 30.24 28.28 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 -1.72 2.59 -0.27 2.61 1.43 0.89 -1.79 118.68 122.43 1xsa s LEU 75 Ca 0.34 -0.55 -0.01 0.00 -1.03 0.00 0.00 54.13 52.88 1xsa s LEU 75 Cb 0.21 -1.48 0.04 0.00 0.03 0.00 0.00 46.19 44.99 1xsa s LEU 75 CO 0.31 0.20 -0.04 -0.89 0.23 0.00 0.00 176.35 176.16 1xsa s THR 76 N -1.05 2.84 -0.81 5.49 2.01 -0.90 -4.83 115.64 118.39 1xsa s THR 76 Ca 0.16 -1.23 -0.25 0.00 0.31 0.00 0.00 61.69 60.68 1xsa s THR 76 Cb -0.10 -2.54 -0.06 0.00 0.01 0.00 0.00 72.50 69.81 1xsa s THR 76 CO 0.08 0.06 2.03 -0.63 -0.69 0.00 0.00 174.62 175.46 1xsa s ILE 77 N 1.27 3.34 0.41 1.82 -1.09 -1.26 -2.81 121.20 122.88 1xsa s ILE 77 Ca -0.03 -0.18 0.09 0.00 -2.23 0.00 0.00 60.65 58.30 1xsa s ILE 77 Cb -0.18 -3.79 0.21 0.00 -1.58 0.00 0.00 42.46 37.12 1xsa s ILE 77 CO -0.03 -0.75 1.99 0.40 -1.23 0.00 0.00 174.94 175.32 1xsa h ILE 78 N 7.28 1.13 0.00 2.92 5.03 -1.47 -3.46 117.51 128.94 1xsa h ILE 78 Ca -0.00 -0.48 0.00 0.00 -0.12 0.00 0.00 64.86 64.25 1xsa h ILE 78 Cb 1.05 0.94 0.00 0.00 -3.03 0.00 0.00 36.82 35.78 1xsa h ILE 78 CO 1.18 0.17 0.00 -0.62 -0.68 0.00 0.00 178.15 178.19 1xsa n GLU 79 N -4.38 0.00 0.00 2.37 1.02 -1.21 -4.76 120.64 113.68 1xsa n GLU 79 Ca 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.14 1xsa n GLU 79 Cb 0.17 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 31.59 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 -0.05 3.26 0.62 0.00 -1.26 -4.32 105.19 103.43 1xsa n GLY 80 Ca 0.00 -0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.70 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 2.59 -0.29 1.61 2.19 -1.26 -5.09 117.98 117.73 1xsa s PHE 81 Ca 0.00 -0.93 -0.23 0.00 0.33 0.00 0.00 56.93 56.10 1xsa s PHE 81 Cb 0.00 -1.72 0.16 0.00 -1.31 0.00 0.00 43.02 40.15 1xsa s PHE 81 CO 0.00 -0.35 1.23 -1.59 1.83 0.00 0.00 175.22 176.34 1xsa s LYS 82 N 0.27 0.25 0.28 10.12 0.00 -1.26 -4.07 119.74 125.33 1xsa s LYS 82 Ca -0.15 0.32 -0.11 0.00 0.00 0.00 0.00 55.97 56.03 1xsa s LYS 82 Cb -0.17 0.11 0.00 0.00 0.00 0.00 0.00 37.83 37.77 1xsa s LYS 82 CO 0.08 -0.03 0.51 1.03 0.00 0.00 0.00 175.35 176.93 1xsa s ARG 83 N 0.30 1.69 -0.92 1.78 1.81 -1.25 -4.97 118.95 117.39 1xsa s ARG 83 Ca 0.03 -1.38 -0.24 0.00 -1.72 0.00 0.00 55.73 52.42 1xsa s ARG 83 Cb -0.05 0.48 0.03 0.00 -0.45 0.00 0.00 34.95 34.97 1xsa s ARG 83 CO -0.12 -0.71 1.45 -1.21 -0.68 0.00 0.00 175.30 174.04 1xsa s GLU 84 N -3.66 3.37 0.15 3.54 8.01 -1.26 -2.73 118.70 126.13 1xsa s GLU 84 Ca 0.24 -0.75 -0.31 0.00 0.01 0.00 0.00 54.97 54.15 1xsa s GLU 84 Cb -0.01 -4.98 -0.10 0.00 -4.31 0.00 0.00 34.13 24.73 1xsa s GLU 84 CO 0.12 -2.30 1.70 -1.17 0.01 0.00 0.00 175.26 173.62 1xsa s LEU 85 N 5.72 4.38 -0.09 1.80 2.96 4.12 -4.55 118.68 133.02 1xsa s LEU 85 Ca 0.45 2.72 0.01 0.00 -0.22 0.00 0.00 54.13 57.09 1xsa s LEU 85 Cb -0.03 -3.58 0.02 0.00 0.50 0.00 0.00 46.19 43.10 1xsa s LEU 85 CO -0.01 -0.93 -0.09 0.20 -1.32 0.00 0.00 176.35 174.20 1xsa s ASN 86 N 1.79 1.89 0.05 3.68 0.02 -1.26 0.24 114.94 121.35 1xsa s ASN 86 Ca 0.75 -0.28 -0.03 0.00 -1.02 0.00 0.00 52.86 52.28 1xsa s ASN 86 Cb -0.46 -0.79 -0.03 0.00 0.02 0.00 0.00 41.25 40.00 1xsa s ASN 86 CO 0.33 -0.06 0.03 -0.72 0.02 0.00 0.00 177.10 176.70 1xsa s TYR 87 N 1.25 0.38 -1.44 2.20 1.13 -1.25 -4.91 117.35 114.71 1xsa s TYR 87 Ca -0.04 -0.85 0.12 0.00 -1.41 0.00 0.00 57.07 54.89 1xsa s TYR 87 Cb -0.14 -0.27 0.12 0.00 -1.10 0.00 0.00 41.96 40.56 1xsa s TYR 87 CO -0.03 -0.40 0.91 1.33 -2.51 0.00 0.00 175.55 174.86 1xsa n VAL 88 N 0.28 0.09 0.00 -3.49 0.24 -1.26 -3.62 118.33 110.58 1xsa n VAL 88 Ca -0.16 -0.55 0.00 0.00 -2.04 0.00 0.00 64.34 61.60 1xsa n VAL 88 Cb 0.60 1.18 0.00 0.00 -1.47 0.00 0.00 33.84 34.15 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 0.66 0.00 -0.15 2.33 0.00 -1.26 0.31 120.51 122.39 1xsa n ALA 89 Ca 0.07 0.00 -0.02 0.00 0.00 0.00 0.00 53.44 53.49 1xsa n ALA 89 Cb 0.31 0.00 0.20 0.00 0.00 0.00 0.00 19.45 19.96 1xsa n ALA 89 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 177.50 177.57 1xsa h ARG 90 N 0.00 0.87 0.00 0.00 0.11 -2.02 -3.43 114.38 109.92 1xsa h ARG 90 Ca 0.00 -0.14 0.00 0.00 0.10 0.00 0.00 59.98 59.94 1xsa h ARG 90 Cb 0.00 -0.15 0.00 0.00 1.11 0.00 0.00 29.97 30.93 1xsa h ARG 90 CO 0.00 0.73 0.00 0.09 0.10 0.00 0.00 179.97 180.89 1xsa n ASN 91 N -4.31 0.00 -3.90 0.08 3.02 0.91 -5.11 115.26 105.94 1xsa n ASN 91 Ca 0.05 0.00 -0.30 0.00 -0.03 0.00 0.00 54.58 54.30 1xsa n ASN 91 Cb 0.18 0.00 -0.14 0.00 -0.61 0.00 0.00 39.78 39.21 1xsa n ASN 91 CO 0.00 0.00 0.00 -0.75 -2.62 0.00 0.00 177.26 173.89 1xsa s LYS 92 N 0.00 1.61 0.00 3.52 2.20 0.25 -5.00 119.74 122.32 1xsa s LYS 92 Ca 0.00 -2.19 0.00 0.00 -0.36 0.00 0.00 55.97 53.42 1xsa s LYS 92 Cb 0.00 -2.99 0.00 0.00 -1.51 0.00 0.00 37.83 33.33 1xsa s LYS 92 CO 0.00 -1.07 0.55 -2.30 -0.36 0.00 0.00 175.35 172.17 1xsa n PRO 93 N 3.63 0.00 -1.99 4.03 -0.02 -1.24 -4.19 135.00 135.22 1xsa n PRO 93 Ca 0.05 0.44 0.00 0.00 -2.02 0.00 0.00 63.50 61.97 1xsa n PRO 93 Cb 0.36 -1.05 0.00 0.00 -0.02 0.00 0.00 33.50 32.79 1xsa n PRO 93 CO 0.00 0.00 0.00 1.17 1.98 0.00 0.00 175.50 178.65 1xsa n LYS 94 N -1.08 -4.20 -2.65 -0.52 4.81 -1.26 -3.76 118.16 109.50 1xsa n LYS 94 Ca 0.00 2.96 -0.37 0.00 -0.87 0.00 0.00 58.31 60.03 1xsa n LYS 94 Cb 0.00 -3.38 -0.05 0.00 0.02 0.00 0.00 35.03 31.62 1xsa n LYS 94 CO 0.00 0.00 0.00 0.99 1.17 0.00 0.00 177.40 179.56 1xsa s THR 95 N -0.39 3.94 -0.02 3.15 2.01 0.18 -4.10 115.64 120.40 1xsa s THR 95 Ca 0.00 1.56 0.02 0.00 0.31 0.00 0.00 61.69 63.58 1xsa s THR 95 Cb 0.00 -3.85 0.00 0.00 0.01 0.00 0.00 72.50 68.67 1xsa s THR 95 CO 0.00 0.09 -0.08 -0.69 -0.69 0.00 0.00 174.62 173.25 1xsa s VAL 96 N -1.62 0.67 -0.08 3.82 1.01 0.65 0.40 120.40 125.25 1xsa s VAL 96 Ca 0.53 -0.32 -0.00 0.00 0.00 0.00 0.00 61.98 62.19 1xsa s VAL 96 Cb -0.21 -0.59 -0.03 0.00 0.00 0.00 0.00 36.38 35.55 1xsa s VAL 96 CO 0.27 0.21 -0.04 -0.63 0.00 0.00 0.00 175.10 174.90 1xsa s ILE 97 N 0.07 3.96 -0.11 2.22 1.01 0.41 0.78 121.20 129.55 1xsa s ILE 97 Ca -0.01 -0.38 0.01 0.00 0.00 0.00 0.00 60.65 60.28 1xsa s ILE 97 Cb -0.06 -2.64 0.02 0.00 0.01 0.00 0.00 42.46 39.78 1xsa s ILE 97 CO 0.00 0.60 -0.14 -0.31 0.00 0.00 0.00 174.94 175.09 1xsa s TYR 98 N -0.82 1.89 0.21 3.97 1.51 -1.10 0.96 117.35 123.96 1xsa s TYR 98 Ca 0.13 -0.90 0.09 0.00 -1.01 0.00 0.00 57.07 55.37 1xsa s TYR 98 Cb -0.11 -1.39 -0.04 0.00 -0.11 0.00 0.00 41.96 40.31 1xsa s TYR 98 CO 0.02 -0.49 -0.05 -1.58 -1.11 0.00 0.00 175.55 172.35 1xsa s TRP 99 N 1.11 2.69 0.09 2.71 0.51 -1.01 -3.87 118.94 121.18 1xsa s TRP 99 Ca -0.04 -0.21 -0.22 0.00 -2.12 0.00 0.00 56.10 53.51 1xsa s TRP 99 Cb -0.14 -1.27 -0.07 0.00 -0.81 0.00 0.00 33.47 31.18 1xsa s TRP 99 CO -0.03 0.55 0.65 -0.51 -0.51 0.00 0.00 176.95 177.11 1xsa s LEU 100 N -3.16 4.53 -0.01 2.99 1.43 -1.26 0.39 118.68 123.60 1xsa s LEU 100 Ca 0.28 1.39 -0.09 0.00 -1.03 0.00 0.00 54.13 54.68 1xsa s LEU 100 Cb -0.08 -3.05 0.01 0.00 0.03 0.00 0.00 46.19 43.10 1xsa s LEU 100 CO 0.18 0.22 0.18 0.00 0.23 0.00 0.00 176.35 177.15 1xsa s ALA 101 N -0.94 -0.43 -0.05 4.21 0.00 -0.66 -1.08 121.76 122.80 1xsa s ALA 101 Ca 0.32 0.03 0.03 0.00 0.00 0.00 0.00 51.96 52.34 1xsa s ALA 101 Cb -0.21 0.06 0.01 0.00 0.00 0.00 0.00 23.12 22.98 1xsa s ALA 101 CO 0.21 -0.21 -0.13 -2.00 0.00 0.00 0.00 175.76 173.64 1xsa s GLU 102 N -1.22 1.58 -0.46 0.00 2.12 -1.12 -1.86 118.70 117.75 1xsa s GLU 102 Ca -0.13 -0.45 -0.25 0.00 0.36 0.00 0.00 54.97 54.50 1xsa s GLU 102 Cb -0.06 -1.35 0.03 0.00 0.26 0.00 0.00 34.13 33.00 1xsa s GLU 102 CO 0.02 0.11 0.91 0.14 -0.54 0.00 0.00 175.26 175.90 1xsa s VAL 103 N 0.38 4.49 -1.22 3.70 -7.23 -1.21 -2.11 120.40 117.21 1xsa s VAL 103 Ca -0.09 0.74 0.13 0.00 -1.81 0.00 0.00 61.98 60.95 1xsa s VAL 103 Cb -0.13 -4.42 0.17 0.00 0.56 0.00 0.00 36.38 32.55 1xsa s VAL 103 CO 0.03 -0.81 1.36 2.29 -0.31 0.00 0.00 175.10 177.66 1xsa n LYS 104 N 7.11 0.09 -3.39 4.82 2.85 -0.74 -4.13 118.16 124.78 1xsa n LYS 104 Ca 0.06 0.22 -0.44 0.00 -1.05 0.00 0.00 58.31 57.10 1xsa n LYS 104 Cb 0.48 -1.50 -0.06 0.00 -0.65 0.00 0.00 35.03 33.31 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 -2.78 6.08 0.54 -5.58 -0.00 -1.26 -4.90 116.67 108.77 1xsa s ASP 105 Ca 0.09 -1.92 0.22 0.00 -0.00 0.00 0.00 52.55 50.95 1xsa s ASP 105 Cb 0.08 -2.15 1.41 0.00 -0.00 0.00 0.00 42.92 42.26 1xsa s ASP 105 CO 0.21 -0.78 2.09 0.22 -0.00 0.00 0.00 175.17 176.91 1xsa h TYR 106 N 8.65 0.00 -0.56 4.23 5.03 -1.99 0.95 116.97 133.28 1xsa h TYR 106 Ca -0.24 0.00 -0.03 0.00 2.58 0.00 0.00 58.73 61.04 1xsa h TYR 106 Cb 1.08 0.00 -0.02 0.00 1.55 0.00 0.00 36.73 39.35 1xsa h TYR 106 CO 0.73 0.00 0.04 -0.40 -1.32 0.00 0.00 178.16 177.21 1xsa n ASP 107 N -4.33 5.37 -4.44 -2.11 3.85 -1.26 -5.01 116.55 108.62 1xsa n ASP 107 Ca 0.02 -3.00 -0.42 0.00 -0.71 0.00 0.00 54.79 50.68 1xsa n ASP 107 Cb 0.31 -0.68 0.00 0.00 -1.35 0.00 0.00 41.12 39.41 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 0.35 1.65 -3.29 2.12 3.14 0.32 -4.87 118.33 117.75 1xsa n VAL 108 Ca 0.29 -0.50 -0.43 0.00 -2.96 0.00 0.00 64.34 60.74 1xsa n VAL 108 Cb 1.19 -0.45 -0.08 0.00 -1.06 0.00 0.00 33.84 33.44 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 -1.44 3.08 -0.94 1.45 2.56 -1.26 -4.99 118.70 117.16 1xsa s GLU 109 Ca 0.62 -0.87 -0.24 0.00 0.00 0.00 0.00 54.97 54.48 1xsa s GLU 109 Cb -0.65 -4.02 -0.00 0.00 2.00 0.00 0.00 34.13 31.46 1xsa s GLU 109 CO 0.59 -0.96 1.71 0.42 -0.56 0.00 0.00 175.26 176.46 1xsa s ILE 110 N 2.18 3.66 -0.22 -3.70 -1.09 -1.26 -4.59 121.20 116.18 1xsa s ILE 110 Ca 0.12 -0.51 -0.24 0.00 -2.23 0.00 0.00 60.65 57.79 1xsa s ILE 110 Cb -0.19 -4.49 -0.01 0.00 -1.58 0.00 0.00 42.46 36.19 1xsa s ILE 110 CO 0.12 -1.41 0.80 -0.13 -1.23 0.00 0.00 174.94 173.10 1xsa s ARG 111 N 6.08 4.22 -0.45 2.79 0.52 0.88 -4.79 118.95 128.20 1xsa s ARG 111 Ca 0.58 0.92 -0.16 0.00 -0.52 0.00 0.00 55.73 56.55 1xsa s ARG 111 Cb -0.04 -3.62 0.04 0.00 0.52 0.00 0.00 34.95 31.86 1xsa s ARG 111 CO -0.04 -0.43 0.41 -0.51 0.02 0.00 0.00 175.30 174.76 1xsa s LEU 112 N 2.52 5.18 0.91 2.53 1.43 -1.23 0.78 118.68 130.80 1xsa s LEU 112 Ca 0.35 -0.97 -0.12 0.00 -1.03 0.00 0.00 54.13 52.36 1xsa s LEU 112 Cb -0.16 -2.27 0.14 0.00 0.03 0.00 0.00 46.19 43.93 1xsa s LEU 112 CO 0.09 -0.61 1.10 -0.44 0.23 0.00 0.00 176.35 176.72 1xsa s SER 113 N 2.13 3.40 -0.99 2.29 0.01 -0.94 -4.68 113.70 114.92 1xsa s SER 113 Ca 0.08 1.33 -0.15 0.00 1.31 0.00 0.00 55.95 58.52 1xsa s SER 113 Cb -0.20 -2.01 -0.30 0.00 0.21 0.00 0.00 66.02 63.72 1xsa s SER 113 CO 0.10 -2.66 2.29 1.57 0.41 0.00 0.00 173.24 174.95 1xsa n HIS 114 N -3.88 0.16 0.00 2.43 -0.00 -1.26 -2.90 115.22 109.76 1xsa n HIS 114 Ca 0.06 0.11 0.00 0.00 0.46 0.00 0.00 57.72 58.35 1xsa n HIS 114 Cb 0.56 -1.03 0.00 0.00 -0.12 0.00 0.00 29.99 29.40 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 6.32 0.00 -4.48 1.57 2.13 -1.26 -5.09 120.64 119.82 1xsa n GLU 115 Ca 0.67 0.00 -0.33 0.00 0.66 0.00 0.00 57.16 58.16 1xsa n GLU 115 Cb 0.11 0.00 -0.10 0.00 0.27 0.00 0.00 31.44 31.71 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 2.96 -0.03 4.31 3.76 -1.14 -4.06 115.29 121.08 1xsa s HIS 116 Ca 0.00 0.02 0.04 0.00 -0.15 0.00 0.00 55.06 54.97 1xsa s HIS 116 Cb 0.00 -1.67 0.07 0.00 1.11 0.00 0.00 32.58 32.09 1xsa s HIS 116 CO 0.00 0.38 0.94 1.04 -0.85 0.00 0.00 174.74 176.25 1xsa n GLN 117 N 1.81 1.77 -3.79 1.40 1.13 -1.21 -4.53 117.38 113.97 1xsa n GLN 117 Ca -0.16 -1.50 -0.13 0.00 -1.94 0.00 0.00 57.00 53.26 1xsa n GLN 117 Cb 0.53 -0.97 -0.13 0.00 0.11 0.00 0.00 30.24 29.78 1xsa n GLN 117 CO 0.00 0.00 0.00 0.00 -1.44 0.00 0.00 177.06 175.62 1xsa s ALA 118 N -1.14 -0.42 -0.12 -1.58 0.00 -1.19 -4.98 121.76 112.33 1xsa s ALA 118 Ca 0.07 0.60 -0.16 0.00 0.00 0.00 0.00 51.96 52.47 1xsa s ALA 118 Cb 0.06 -0.37 0.04 0.00 0.00 0.00 0.00 23.12 22.85 1xsa s ALA 118 CO 0.01 -0.11 0.42 1.52 0.00 0.00 0.00 175.76 177.60 1xsa s TYR 119 N 0.46 -0.42 0.01 0.00 1.13 -1.26 -0.84 117.35 116.42 1xsa s TYR 119 Ca -0.03 0.96 -0.09 0.00 -1.41 0.00 0.00 57.07 56.50 1xsa s TYR 119 Cb -0.04 0.17 0.00 0.00 -1.10 0.00 0.00 41.96 40.99 1xsa s TYR 119 CO -0.02 -0.29 0.17 1.03 -2.51 0.00 0.00 175.55 173.93 1xsa s ARG 120 N -0.21 0.55 -0.46 -3.49 0.52 -1.05 -4.99 118.95 109.82 1xsa s ARG 120 Ca -0.04 -0.41 -0.13 0.00 -0.52 0.00 0.00 55.73 54.64 1xsa s ARG 120 Cb -0.03 0.23 0.08 0.00 0.52 0.00 0.00 34.95 35.75 1xsa s ARG 120 CO 0.02 -0.14 0.35 -1.58 0.02 0.00 0.00 175.30 173.97 1xsa s TRP 121 N -1.57 3.29 0.35 -0.53 0.52 -1.26 -2.85 118.94 116.90 1xsa s TRP 121 Ca -0.13 -1.25 0.04 0.00 0.02 0.00 0.00 56.10 54.78 1xsa s TRP 121 Cb -0.06 -3.16 -0.06 0.00 -1.15 0.00 0.00 33.47 29.04 1xsa s TRP 121 CO 0.01 -0.85 0.05 -0.51 0.02 0.00 0.00 176.95 175.67 1xsa s LEU 122 N 1.53 2.34 0.00 2.99 1.43 -0.46 -4.82 118.68 121.69 1xsa s LEU 122 Ca 0.04 -1.40 -0.16 0.00 -1.03 0.00 0.00 54.13 51.58 1xsa s LEU 122 Cb -0.24 -0.50 0.22 0.00 0.03 0.00 0.00 46.19 45.70 1xsa s LEU 122 CO 0.04 -0.59 1.25 0.61 0.23 0.00 0.00 176.35 177.89 1xsa n GLY 123 N -0.78 -1.62 0.17 -3.19 0.00 -1.26 0.35 105.19 98.86 1xsa n GLY 123 Ca -0.03 -1.69 -0.07 0.00 0.00 0.00 0.00 46.02 44.23 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 0.35 0.33 0.99 5.85 -1.88 0.21 115.31 121.17 1xsa h LEU 124 Ca -0.41 0.01 -0.02 0.00 0.84 0.00 0.00 57.88 58.30 1xsa h LEU 124 Cb 1.14 -0.07 0.00 0.00 0.37 0.00 0.00 40.66 42.11 1xsa h LEU 124 CO 0.29 0.25 -0.16 1.05 -0.34 0.00 0.00 178.44 179.53 1xsa h GLU 125 N 0.45 -0.43 -0.30 1.25 4.11 -1.95 0.39 114.58 118.10 1xsa h GLU 125 Ca 0.16 0.03 -0.04 0.00 0.07 0.00 0.00 59.36 59.58 1xsa h GLU 125 Cb 0.02 0.10 -0.02 0.00 0.50 0.00 0.00 28.75 29.35 1xsa h GLU 125 CO -0.08 -0.26 0.03 1.49 0.07 0.00 0.00 179.01 180.26 1xsa h GLU 126 N -0.48 0.45 0.00 1.06 4.81 -1.89 -0.44 114.58 118.10 1xsa h GLU 126 Ca -0.05 -0.08 -0.09 0.00 -0.13 0.00 0.00 59.36 59.02 1xsa h GLU 126 Cb 0.36 -0.07 -0.01 0.00 0.63 0.00 0.00 28.75 29.66 1xsa h GLU 126 CO 0.07 0.46 -0.42 0.00 -0.73 0.00 0.00 179.01 178.39 1xsa h ALA 127 N 1.60 1.09 -0.22 2.92 0.00 -0.11 -2.85 119.26 121.69 1xsa h ALA 127 Ca 0.10 -0.39 -0.11 0.00 0.00 0.00 0.00 54.91 54.51 1xsa h ALA 127 Cb 0.24 -0.07 -0.00 0.00 0.00 0.00 0.00 17.79 17.96 1xsa h ALA 127 CO 0.00 0.53 -0.31 0.00 0.00 0.00 0.00 179.25 179.47 1xsa h GLN 129 N 0.28 0.66 -0.35 0.00 -0.00 -1.33 -2.55 115.11 111.82 1xsa h GLN 129 Ca 0.02 -0.18 -0.06 0.00 -0.00 0.00 0.00 58.65 58.44 1xsa h GLN 129 Cb 0.89 -0.08 -0.01 0.00 -0.00 0.00 0.00 27.48 28.28 1xsa h GLN 129 CO 0.07 0.71 0.00 -0.07 -0.00 0.00 0.00 178.83 179.54 1xsa h LEU 130 N 0.51 0.61 0.14 0.06 3.38 -1.52 -3.19 115.31 115.30 1xsa h LEU 130 Ca 0.12 -0.31 0.01 0.00 0.09 0.00 0.00 57.88 57.80 1xsa h LEU 130 Cb 0.36 -0.16 -0.03 0.00 0.09 0.00 0.00 40.66 40.92 1xsa h LEU 130 CO 0.01 0.77 -0.21 0.00 0.09 0.00 0.00 178.44 179.09 1xsa h ALA 131 N 0.87 -0.38 0.00 1.53 0.00 -1.18 -3.36 119.26 116.73 1xsa h ALA 131 Ca 0.10 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 54.97 1xsa h ALA 131 Cb 0.45 0.33 0.00 0.00 0.00 0.00 0.00 17.79 18.57 1xsa h ALA 131 CO 0.02 -0.75 0.00 0.00 0.00 0.00 0.00 179.25 178.52 1xsa n GLN 132 N -5.34 0.00 -3.88 0.00 10.64 -0.97 -4.80 117.38 113.04 1xsa n GLN 132 Ca -0.07 0.00 -0.36 0.00 -1.83 0.00 0.00 57.00 54.74 1xsa n GLN 132 Cb 0.25 -3.14 -0.08 0.00 -0.86 0.00 0.00 30.24 26.41 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 -2.03 3.43 0.24 2.61 0.08 -1.26 -4.98 117.98 116.06 1xsa s PHE 133 Ca 0.00 0.35 -0.06 0.00 0.12 0.00 0.00 56.93 57.34 1xsa s PHE 133 Cb 0.00 -2.04 0.30 0.00 -0.57 0.00 0.00 43.02 40.71 1xsa s PHE 133 CO 0.00 0.44 1.85 1.57 -0.10 0.00 0.00 175.22 178.98 1xsa h LYS 134 N 5.97 0.94 -0.34 0.44 2.10 -1.98 0.12 116.57 123.81 1xsa h LYS 134 Ca -0.46 -0.06 -0.05 0.00 -2.00 0.00 0.00 60.65 58.08 1xsa h LYS 134 Cb 1.18 -0.21 -0.01 0.00 -0.90 0.00 0.00 32.23 32.29 1xsa h LYS 134 CO 0.67 0.62 0.01 0.93 -2.00 0.00 0.00 179.45 179.68 1xsa h GLU 135 N 0.97 0.60 -0.34 0.07 4.39 -1.94 -0.90 114.58 117.43 1xsa h GLU 135 Ca 0.36 -0.19 -0.02 0.00 0.34 0.00 0.00 59.36 59.85 1xsa h GLU 135 Cb 0.13 -0.06 -0.01 0.00 -0.10 0.00 0.00 28.75 28.71 1xsa h GLU 135 CO -0.16 0.71 0.14 0.52 -1.16 0.00 0.00 179.01 179.07 1xsa h MET 136 N 0.41 0.50 -0.60 2.33 2.86 -1.80 2.62 114.93 121.25 1xsa h MET 136 Ca 0.10 -0.09 0.02 0.00 -2.06 0.00 0.00 59.70 57.67 1xsa h MET 136 Cb 0.44 -0.08 -0.04 0.00 0.06 0.00 0.00 31.60 31.98 1xsa h MET 136 CO 0.02 0.49 0.37 0.87 1.06 0.00 0.00 176.91 179.71 1xsa h LYS 137 N 0.40 0.72 -0.06 1.72 1.57 -0.70 0.75 116.57 120.96 1xsa h LYS 137 Ca 0.11 -0.04 -0.06 0.00 -1.87 0.00 0.00 60.65 58.79 1xsa h LYS 137 Cb 0.17 -0.16 0.00 0.00 0.08 0.00 0.00 32.23 32.32 1xsa h LYS 137 CO -0.01 0.47 -0.21 0.00 -0.57 0.00 0.00 179.45 179.14 1xsa h ALA 138 N 1.25 0.11 -0.85 3.86 0.00 -0.71 0.16 119.26 123.08 1xsa h ALA 138 Ca 0.24 -0.39 0.08 0.00 0.00 0.00 0.00 54.91 54.83 1xsa h ALA 138 Cb -0.00 -0.01 -0.07 0.00 0.00 0.00 0.00 17.79 17.71 1xsa h ALA 138 CO -0.09 0.08 0.51 0.00 0.00 0.00 0.00 179.25 179.75 1xsa h ALA 139 N 0.44 1.19 -0.51 0.00 0.00 0.49 4.06 119.26 124.94 1xsa h ALA 139 Ca -0.01 0.01 -0.10 0.00 0.00 0.00 0.00 54.91 54.81 1xsa h ALA 139 Cb 0.83 -0.19 -0.02 0.00 0.00 0.00 0.00 17.79 18.41 1xsa h ALA 139 CO 0.04 0.20 -0.08 -0.07 0.00 0.00 0.00 179.25 179.35 1xsa h LEU 140 N 0.90 0.95 -0.08 0.00 3.38 0.58 0.75 115.31 121.81 1xsa h LEU 140 Ca 0.39 -0.34 -0.07 0.00 0.09 0.00 0.00 57.88 57.95 1xsa h LEU 140 Cb 0.26 -0.26 0.00 0.00 0.09 0.00 0.00 40.66 40.75 1xsa h LEU 140 CO -0.21 1.07 -0.21 -0.61 0.09 0.00 0.00 178.44 178.58 1xsa h GLN 141 N 0.82 0.28 -0.50 1.13 4.15 0.15 -1.49 115.11 119.65 1xsa h GLN 141 Ca 0.14 -0.20 -0.05 0.00 0.77 0.00 0.00 58.65 59.31 1xsa h GLN 141 Cb 0.63 0.03 -0.02 0.00 0.21 0.00 0.00 27.48 28.32 1xsa h GLN 141 CO 0.04 0.81 0.11 0.93 -1.93 0.00 0.00 178.83 178.79 1xsa h GLU 142 N -0.20 0.76 -0.48 1.69 5.08 0.78 -1.39 114.58 120.82 1xsa h GLU 142 Ca -0.00 -0.15 -0.02 0.00 -1.00 0.00 0.00 59.36 58.19 1xsa h GLU 142 Cb 0.82 -0.12 -0.02 0.00 0.50 0.00 0.00 28.75 29.93 1xsa h GLU 142 CO 0.05 0.69 0.23 0.78 -1.00 0.00 0.00 179.01 179.76 1xsa h GLY 143 N 0.93 0.75 1.47 -3.84 0.00 0.63 -1.98 103.07 101.02 1xsa h GLY 143 Ca 0.16 -0.37 -0.02 0.00 0.00 0.00 0.00 47.33 47.10 1xsa h GLY 143 CO -0.00 0.36 0.24 0.45 0.00 0.00 0.00 176.54 177.58 1xsa h HIS 144 N 0.63 0.68 -0.06 5.60 3.86 -0.59 -2.66 115.15 122.61 1xsa h HIS 144 Ca 0.16 -0.02 0.03 0.00 -1.16 0.00 0.00 60.37 59.39 1xsa h HIS 144 Cb 0.13 -0.22 -0.04 0.00 1.06 0.00 0.00 27.41 28.34 1xsa h HIS 144 CO -0.01 0.50 -0.17 0.37 0.86 0.00 0.00 177.93 179.49 1xsa h GLN 145 N 0.69 -0.23 -0.71 2.45 4.15 -0.50 -1.85 115.11 119.12 1xsa h GLN 145 Ca 0.17 0.02 -0.00 0.00 0.77 0.00 0.00 58.65 59.61 1xsa h GLN 145 Cb 0.07 0.05 -0.03 0.00 0.21 0.00 0.00 27.48 27.78 1xsa h GLN 145 CO -0.02 -0.16 0.43 0.35 -1.93 0.00 0.00 178.83 177.50 1xsa h PHE 146 N -0.24 0.94 -0.84 3.99 3.04 -1.34 -1.78 116.94 120.71 1xsa h PHE 146 Ca 0.07 -0.00 0.16 0.00 3.98 0.00 0.00 57.97 62.18 1xsa h PHE 146 Cb 0.34 -0.31 -0.06 0.00 2.56 0.00 0.00 35.95 38.48 1xsa h PHE 146 CO -0.25 0.64 0.55 -0.07 -2.02 0.00 0.00 178.31 177.16 1xsa h LEU 147 N 0.97 0.49 -1.56 0.59 3.38 -1.05 0.48 115.31 118.61 1xsa h LEU 147 Ca 0.26 0.03 0.29 0.00 0.09 0.00 0.00 57.88 58.55 1xsa h LEU 147 Cb -0.03 -0.06 -0.08 0.00 0.09 0.00 0.00 40.66 40.58 1xsa h LEU 147 CO -0.05 0.24 0.72 0.00 0.09 0.00 0.00 178.44 179.44 1xsa n SER 149 N -4.50 0.98 -0.47 0.00 7.64 0.17 -4.17 113.62 113.27 1xsa n SER 149 Ca 0.25 -1.20 0.00 0.00 1.01 0.00 0.00 58.87 58.93 1xsa n SER 149 Cb 0.99 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 64.20 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 -0.32 0.00 1.43 0.44 0.13 0.97 -4.88 119.36 117.13 1xsa n ILE 150 Ca 0.19 0.00 0.02 0.00 -1.10 0.00 0.00 62.75 61.86 1xsa n ILE 150 Cb 0.29 0.00 0.06 0.00 -0.84 0.00 0.00 39.64 39.15 1xsa n ILE 150 CO 0.00 0.00 0.00 -0.62 2.80 0.00 0.00 176.55 178.73 1xsa n GLU 151 N 0.00 1.37 0.26 9.51 1.02 -1.26 -3.60 120.64 127.95 1xsa n GLU 151 Ca 0.00 -0.50 0.17 0.00 -0.02 0.00 0.00 57.16 56.80 1xsa n GLU 151 Cb 0.00 -1.18 0.62 0.00 -0.02 0.00 0.00 31.44 30.86 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 3.12 1.00 0.00 0.62 0.00 -1.82 -3.52 119.26 118.66 1xsa h ALA 152 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 1xsa h ALA 152 Cb 0.27 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.06 1xsa h ALA 152 CO 0.01 0.00 0.00 -0.11 0.00 0.00 0.00 179.25 179.15