#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xsa s PRO 2 N 0.00 3.81 0.16 1.61 0.04 -1.26 -5.01 135.00 134.35 1xsa s PRO 2 Ca 0.00 1.59 -0.30 0.00 0.04 0.00 0.00 61.00 62.33 1xsa s PRO 2 Cb 0.00 -2.31 -0.07 0.00 0.04 0.00 0.00 34.50 32.16 1xsa s PRO 2 CO 0.00 -0.46 0.94 -0.51 0.04 0.00 0.00 177.00 177.01 1xsa s LEU 3 N -3.14 4.55 0.17 -3.56 1.43 -1.26 -4.85 118.68 112.02 1xsa s LEU 3 Ca 0.64 1.83 0.00 0.00 -1.03 0.00 0.00 54.13 55.57 1xsa s LEU 3 Cb -0.23 -3.57 0.00 0.00 0.03 0.00 0.00 46.19 42.41 1xsa s LEU 3 CO 0.28 0.03 0.00 0.61 0.23 0.00 0.00 176.35 177.50 1xsa n GLY 4 N 1.96 -0.92 3.71 -3.19 0.00 -1.26 -4.59 105.19 100.90 1xsa n GLY 4 Ca 0.00 -0.50 -0.36 0.00 0.00 0.00 0.00 46.02 45.16 1xsa n GLY 4 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1xsa s SER 5 N -4.03 6.34 0.51 1.61 0.15 -1.26 -4.90 113.70 112.12 1xsa s SER 5 Ca 0.00 0.39 0.00 0.00 0.70 0.00 0.00 55.95 57.04 1xsa s SER 5 Cb 0.00 -2.16 0.00 0.00 -1.71 0.00 0.00 66.02 62.15 1xsa s SER 5 CO 0.00 0.08 0.00 0.23 1.20 0.00 0.00 173.24 174.75 1xsa n MET 6 N 3.84 -4.16 -3.26 5.44 2.81 -1.26 -4.76 117.12 115.78 1xsa n MET 6 Ca -0.13 3.13 -0.40 0.00 -1.81 0.00 0.00 57.70 58.50 1xsa n MET 6 Cb 0.52 -3.70 -0.08 0.00 -0.71 0.00 0.00 33.22 29.25 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 -4.01 3.58 0.00 3.04 0.00 -1.26 -4.95 121.76 118.15 1xsa s ALA 7 Ca 0.00 -0.59 0.00 0.00 0.00 0.00 0.00 51.96 51.37 1xsa s ALA 7 Cb 0.00 -2.84 0.00 0.00 0.00 0.00 0.00 23.12 20.28 1xsa s ALA 7 CO 0.00 -0.67 0.00 1.28 0.00 0.00 0.00 175.76 176.37 1xsa n LEU 8 N 5.35 0.53 -4.05 0.00 4.77 -1.26 -4.63 117.00 117.72 1xsa n LEU 8 Ca -0.05 0.20 -0.25 0.00 -0.03 0.00 0.00 56.01 55.88 1xsa n LEU 8 Cb 0.50 -0.35 -0.16 0.00 -2.33 0.00 0.00 43.42 41.08 1xsa n LEU 8 CO 0.40 -0.35 -0.48 0.00 -1.33 0.00 0.00 177.39 175.64 1xsa s ARG 9 N -0.69 1.75 0.42 3.23 1.70 -1.26 -1.77 118.95 122.32 1xsa s ARG 9 Ca 0.00 -0.46 0.07 0.00 -0.47 0.00 0.00 55.73 54.87 1xsa s ARG 9 Cb 0.00 -1.45 -0.05 0.00 -0.57 0.00 0.00 34.95 32.89 1xsa s ARG 9 CO 0.00 0.07 0.19 0.00 -1.08 0.00 0.00 175.30 174.48 1xsa s ALA 10 N 0.53 3.63 0.00 7.88 0.00 1.22 -2.72 121.76 132.30 1xsa s ALA 10 Ca -0.13 -2.06 -0.07 0.00 0.00 0.00 0.00 51.96 49.70 1xsa s ALA 10 Cb -0.15 -0.41 0.00 0.00 0.00 0.00 0.00 23.12 22.56 1xsa s ALA 10 CO 0.04 -0.18 0.13 0.00 0.00 0.00 0.00 175.76 175.75 1xsa s GLY 12 N -1.35 1.56 -0.14 0.00 0.00 0.77 -1.75 107.32 106.42 1xsa s GLY 12 Ca -0.14 -1.62 0.02 0.00 0.00 0.00 0.00 44.72 42.98 1xsa s GLY 12 CO 0.01 -1.16 -0.20 1.08 0.00 0.00 0.00 173.10 172.83 1xsa s LEU 13 N -3.22 2.21 -0.96 0.66 1.43 -0.99 -2.01 118.68 115.81 1xsa s LEU 13 Ca 0.34 -0.56 -0.24 0.00 -1.03 0.00 0.00 54.13 52.64 1xsa s LEU 13 Cb 0.02 -1.47 -0.06 0.00 0.03 0.00 0.00 46.19 44.71 1xsa s LEU 13 CO 0.19 0.10 1.95 -0.63 0.23 0.00 0.00 176.35 178.18 1xsa s ILE 14 N 0.73 3.46 0.08 -0.59 -1.09 1.16 -4.44 121.20 120.52 1xsa s ILE 14 Ca -0.08 -0.47 -0.30 0.00 -2.23 0.00 0.00 60.65 57.56 1xsa s ILE 14 Cb -0.16 -4.11 -0.05 0.00 -1.58 0.00 0.00 42.46 36.57 1xsa s ILE 14 CO 0.00 -0.95 0.99 -0.63 -1.23 0.00 0.00 174.94 173.13 1xsa s ILE 15 N 10.31 4.54 0.03 2.92 1.01 -1.26 -1.49 121.20 137.26 1xsa s ILE 15 Ca 0.70 2.00 -0.21 0.00 0.00 0.00 0.00 60.65 63.14 1xsa s ILE 15 Cb -0.06 -4.28 0.05 0.00 0.01 0.00 0.00 42.46 38.18 1xsa s ILE 15 CO 0.02 0.25 0.49 0.72 0.00 0.00 0.00 174.94 176.42 1xsa s PHE 16 N 0.35 -0.38 -0.04 3.97 -0.12 -0.66 -1.90 117.98 119.20 1xsa s PHE 16 Ca 0.49 0.45 0.04 0.00 -0.05 0.00 0.00 56.93 57.86 1xsa s PHE 16 Cb -0.23 0.29 -0.00 0.00 -0.63 0.00 0.00 43.02 42.45 1xsa s PHE 16 CO 0.30 -0.59 -0.15 0.50 -0.05 0.00 0.00 175.22 175.22 1xsa s ARG 17 N -2.20 1.57 -0.10 1.99 6.06 -0.94 -3.21 118.95 122.12 1xsa s ARG 17 Ca -0.07 -0.52 -0.11 0.00 -2.50 0.00 0.00 55.73 52.54 1xsa s ARG 17 Cb -0.01 -1.38 -0.05 0.00 0.06 0.00 0.00 34.95 33.57 1xsa s ARG 17 CO 0.00 0.19 0.26 -0.98 -2.50 0.00 0.00 175.30 172.27 1xsa s ARG 18 N 0.14 3.82 0.65 5.12 1.70 -1.25 -1.69 118.95 127.44 1xsa s ARG 18 Ca -0.05 0.08 0.02 0.00 -0.47 0.00 0.00 55.73 55.32 1xsa s ARG 18 Cb -0.11 -3.27 0.12 0.00 -0.57 0.00 0.00 34.95 31.13 1xsa s ARG 18 CO 0.02 0.60 0.89 0.00 -1.08 0.00 0.00 175.30 175.73 1xsa h LEU 20 N 0.00 0.99 -7.33 0.00 3.38 -1.98 -3.46 115.31 106.91 1xsa h LEU 20 Ca -0.30 -0.01 0.18 0.00 0.09 0.00 0.00 57.88 57.84 1xsa h LEU 20 Cb 1.16 -0.22 -0.12 0.00 0.09 0.00 0.00 40.66 41.57 1xsa h LEU 20 CO 0.34 0.68 0.55 -0.51 0.09 0.00 0.00 178.44 179.59 1xsa s ILE 21 N -6.09 0.00 0.39 1.22 1.10 -1.26 -5.06 121.20 111.50 1xsa s ILE 21 Ca -0.13 -0.33 -0.26 0.00 -0.51 0.00 0.00 60.65 59.42 1xsa s ILE 21 Cb 0.18 -1.57 -0.09 0.00 0.15 0.00 0.00 42.46 41.13 1xsa s ILE 21 CO 0.80 0.00 1.25 -2.84 -2.11 0.00 0.00 174.94 172.05 1xsa s PRO 22 N -3.07 4.06 0.00 3.50 0.02 -1.26 -4.25 135.00 134.00 1xsa s PRO 22 Ca 0.10 2.05 0.00 0.00 0.02 0.00 0.00 61.00 63.17 1xsa s PRO 22 Cb -0.00 -2.79 0.00 0.00 0.02 0.00 0.00 34.50 31.73 1xsa s PRO 22 CO -0.03 -0.38 0.00 1.63 -0.33 0.00 0.00 177.00 177.89 1xsa n LYS 23 N 0.23 0.00 -0.08 5.54 5.02 -1.26 -4.90 118.16 122.71 1xsa n LYS 23 Ca 0.03 0.00 -0.18 0.00 -2.02 0.00 0.00 58.31 56.14 1xsa n LYS 23 Cb 0.44 0.00 -0.13 0.00 -0.02 0.00 0.00 35.03 35.32 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 -0.35 -0.18 3.14 -1.26 -4.87 118.33 116.40 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 -1.46 0.00 0.00 -1.06 0.00 0.00 33.84 31.32 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 -3.30 0.00 0.00 6.55 -0.08 -1.26 -4.93 116.55 113.53 1xsa n ASP 25 Ca -0.40 -0.18 0.14 0.00 -1.51 0.00 0.00 54.79 52.85 1xsa n ASP 25 Cb 1.02 0.00 0.70 0.00 2.34 0.00 0.00 41.12 45.18 1xsa n ASP 25 CO 0.00 0.00 0.00 0.59 0.12 0.00 0.00 177.20 177.91 1xsa n ASN 26 N 0.00 0.00 -1.44 1.67 5.03 -1.26 -4.90 115.26 114.36 1xsa n ASN 26 Ca 0.00 0.13 0.00 0.00 0.87 0.00 0.00 54.58 55.59 1xsa n ASN 26 Cb 0.07 -0.38 -0.00 0.00 -1.02 0.00 0.00 39.78 38.45 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 -1.38 -6.23 0.27 6.41 5.03 -1.26 -4.38 115.26 113.72 1xsa n ASN 27 Ca 0.11 1.38 0.14 0.00 0.87 0.00 0.00 54.58 57.08 1xsa n ASN 27 Cb 0.28 -4.19 0.74 0.00 -1.02 0.00 0.00 39.78 35.59 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 0.10 1.23 -3.09 5.41 0.00 -1.89 -3.42 119.26 117.60 1xsa h ALA 28 Ca -0.00 -0.10 -0.66 0.00 0.00 0.00 0.00 54.91 54.15 1xsa h ALA 28 Cb 0.72 -0.02 -0.13 0.00 0.00 0.00 0.00 17.79 18.37 1xsa h ALA 28 CO 0.00 0.13 -0.56 0.42 0.00 0.00 0.00 179.25 179.24 1xsa s ILE 29 N -4.13 4.83 0.11 0.00 1.01 -1.26 0.45 121.20 122.21 1xsa s ILE 29 Ca -0.02 -0.04 0.03 0.00 0.00 0.00 0.00 60.65 60.62 1xsa s ILE 29 Cb 0.13 -3.09 -0.04 0.00 0.01 0.00 0.00 42.46 39.46 1xsa s ILE 29 CO 0.57 0.57 -0.09 -1.61 0.00 0.00 0.00 174.94 174.38 1xsa s GLU 30 N -0.60 0.90 -0.03 2.79 2.02 -0.68 -4.51 118.70 118.59 1xsa s GLU 30 Ca 0.11 -1.30 0.02 0.00 0.02 0.00 0.00 54.97 53.82 1xsa s GLU 30 Cb -0.12 -0.46 -0.03 0.00 0.10 0.00 0.00 34.13 33.62 1xsa s GLU 30 CO 0.02 0.05 -0.05 -0.06 0.02 0.00 0.00 175.26 175.24 1xsa s PHE 31 N -3.06 2.96 -0.40 1.61 0.08 1.15 -2.22 117.98 118.10 1xsa s PHE 31 Ca 0.11 0.02 -0.10 0.00 0.12 0.00 0.00 56.93 57.08 1xsa s PHE 31 Cb 0.01 -1.67 0.06 0.00 -0.57 0.00 0.00 43.02 40.85 1xsa s PHE 31 CO -0.01 0.38 0.24 -1.17 -0.10 0.00 0.00 175.22 174.56 1xsa s LEU 32 N -1.19 4.98 0.32 -0.37 2.96 -0.80 -0.87 118.68 123.71 1xsa s LEU 32 Ca 0.16 -1.31 0.08 0.00 -0.22 0.00 0.00 54.13 52.83 1xsa s LEU 32 Cb -0.11 -2.00 -0.03 0.00 0.50 0.00 0.00 46.19 44.55 1xsa s LEU 32 CO 0.05 -0.48 0.23 -0.76 -1.32 0.00 0.00 176.35 174.08 1xsa s LEU 33 N 1.48 3.56 -0.06 -0.68 1.43 -1.16 -4.66 118.68 118.59 1xsa s LEU 33 Ca 0.02 -0.51 0.05 0.00 -1.03 0.00 0.00 54.13 52.66 1xsa s LEU 33 Cb -0.22 -2.13 -0.00 0.00 0.03 0.00 0.00 46.19 43.87 1xsa s LEU 33 CO 0.04 -0.27 -0.19 -0.76 0.23 0.00 0.00 176.35 175.39 1xsa s LEU 34 N -3.93 1.95 -0.35 1.79 1.43 0.26 -2.95 118.68 116.88 1xsa s LEU 34 Ca 0.38 -0.41 -0.12 0.00 -1.03 0.00 0.00 54.13 52.95 1xsa s LEU 34 Cb -0.06 -1.11 -0.01 0.00 0.03 0.00 0.00 46.19 45.05 1xsa s LEU 34 CO 0.25 0.17 0.23 -1.58 0.23 0.00 0.00 176.35 175.65 1xsa s GLN 35 N 0.08 3.33 -0.08 1.70 0.74 0.06 -0.27 119.66 125.22 1xsa s GLN 35 Ca -0.07 -0.75 -0.30 0.00 0.05 0.00 0.00 55.36 54.30 1xsa s GLN 35 Cb -0.13 -3.78 -0.03 0.00 1.10 0.00 0.00 33.01 30.17 1xsa s GLN 35 CO 0.04 -0.50 1.31 0.00 -0.55 0.00 0.00 175.29 175.58 1xsa s ALA 36 N 1.68 3.59 -1.80 1.58 0.00 -0.95 -3.01 121.76 122.85 1xsa s ALA 36 Ca 0.05 0.65 0.26 0.00 0.00 0.00 0.00 51.96 52.92 1xsa s ALA 36 Cb -0.18 -3.59 0.64 0.00 0.00 0.00 0.00 23.12 19.99 1xsa s ALA 36 CO 0.09 -1.01 1.50 0.45 0.00 0.00 0.00 175.76 176.79 1xsa n SER 37 N 5.94 1.18 -0.86 0.00 2.88 -1.26 -2.39 113.62 119.11 1xsa n SER 37 Ca 0.13 -0.99 0.07 0.00 -1.33 0.00 0.00 58.87 56.76 1xsa n SER 37 Cb 0.45 0.19 0.20 0.00 -0.75 0.00 0.00 64.21 64.30 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 -0.55 2.49 0.00 -3.46 5.68 -1.26 -4.84 116.55 114.60 1xsa n ASP 38 Ca 0.12 -2.02 0.00 0.00 -0.50 0.00 0.00 54.79 52.39 1xsa n ASP 38 Cb 0.37 -0.32 0.00 0.00 -1.14 0.00 0.00 41.12 40.03 1xsa n ASP 38 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 1xsa n GLY 39 N 1.20 3.82 0.87 6.12 0.00 -1.25 -5.00 105.19 110.96 1xsa n GLY 39 Ca 0.15 -0.44 0.09 0.00 0.00 0.00 0.00 46.02 45.82 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 0.43 -1.68 -0.61 -0.00 -1.26 -4.99 119.36 111.26 1xsa n ILE 40 Ca 0.00 -0.72 -0.00 0.00 -0.00 0.00 0.00 62.75 62.03 1xsa n ILE 40 Cb 0.00 1.00 0.00 0.00 -0.00 0.00 0.00 39.64 40.64 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 1.09 -0.34 -4.29 4.28 8.25 -1.01 -5.07 115.22 118.13 1xsa n HIS 41 Ca 0.14 0.13 -0.29 0.00 -0.26 0.00 0.00 57.72 57.45 1xsa n HIS 41 Cb 0.49 -1.81 -0.10 0.00 1.12 0.00 0.00 29.99 29.69 1xsa n HIS 41 CO 0.00 0.00 0.00 -3.38 0.64 0.00 0.00 176.34 173.60 1xsa s HIS 42 N -3.00 2.59 0.05 4.41 -3.43 -1.25 -4.85 115.29 109.80 1xsa s HIS 42 Ca 0.00 -0.24 -0.15 0.00 -0.80 0.00 0.00 55.06 53.87 1xsa s HIS 42 Cb -0.00 -1.33 -0.06 0.00 -1.43 0.00 0.00 32.58 29.76 1xsa s HIS 42 CO 0.09 0.44 0.47 -1.58 -2.00 0.00 0.00 174.74 172.15 1xsa s TRP 43 N -1.34 3.71 -0.12 0.38 0.52 -1.26 -2.24 118.94 118.59 1xsa s TRP 43 Ca 0.21 1.04 -0.30 0.00 0.02 0.00 0.00 56.10 57.06 1xsa s TRP 43 Cb -0.10 -2.33 0.11 0.00 -1.15 0.00 0.00 33.47 30.00 1xsa s TRP 43 CO 0.12 0.58 0.88 -0.08 0.02 0.00 0.00 176.95 178.48 1xsa s THR 44 N -1.19 0.00 0.76 2.01 -1.32 0.63 -4.68 115.64 111.85 1xsa s THR 44 Ca 0.28 0.00 -0.11 0.00 -1.21 0.00 0.00 61.69 60.65 1xsa s THR 44 Cb -0.17 -1.00 0.05 0.00 -1.51 0.00 0.00 72.50 69.87 1xsa s THR 44 CO 0.16 0.00 1.09 -2.16 -2.21 0.00 0.00 174.62 171.50 1xsa s PRO 45 N -1.14 2.39 -0.74 7.08 0.04 -1.26 0.89 135.00 142.25 1xsa s PRO 45 Ca -0.05 0.70 -0.25 0.00 0.04 0.00 0.00 61.00 61.44 1xsa s PRO 45 Cb -0.00 -1.95 -0.14 0.00 0.04 0.00 0.00 34.50 32.45 1xsa s PRO 45 CO 0.05 -1.42 2.41 -2.30 0.04 0.00 0.00 177.00 175.77 1xsa n PRO 46 N -3.31 0.62 -3.81 0.56 -0.02 -1.26 -4.84 135.00 122.94 1xsa n PRO 46 Ca 0.07 -0.56 -0.13 0.00 -2.02 0.00 0.00 63.50 60.86 1xsa n PRO 46 Cb 0.56 -3.37 -0.14 0.00 -0.02 0.00 0.00 33.50 30.53 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 8.63 0.07 0.18 -0.52 0.00 -1.26 -2.34 119.74 124.50 1xsa s LYS 47 Ca 0.99 0.18 0.01 0.00 0.00 0.00 0.00 55.97 57.15 1xsa s LYS 47 Cb -0.23 -0.05 -0.05 0.00 0.00 0.00 0.00 37.83 37.50 1xsa s LYS 47 CO 0.17 -0.07 0.03 0.20 0.00 0.00 0.00 175.35 175.68 1xsa s GLY 48 N 0.46 1.29 0.82 0.59 0.00 -0.71 -4.91 107.32 104.85 1xsa s GLY 48 Ca -0.04 -1.63 -0.11 0.00 0.00 0.00 0.00 44.72 42.95 1xsa s GLY 48 CO -0.02 -1.51 1.09 -1.58 0.00 0.00 0.00 173.10 171.08 1xsa s HIS 49 N -3.74 2.45 -0.09 1.90 2.46 -1.26 -1.59 115.29 115.42 1xsa s HIS 49 Ca 0.27 1.48 -0.22 0.00 0.47 0.00 0.00 55.06 57.06 1xsa s HIS 49 Cb 0.07 -3.09 -0.04 0.00 -0.13 0.00 0.00 32.58 29.39 1xsa s HIS 49 CO 0.06 -2.02 0.66 0.54 -2.47 0.00 0.00 174.74 171.50 1xsa s VAL 50 N -2.90 5.06 0.75 0.89 0.11 -1.10 -4.81 120.40 118.41 1xsa s VAL 50 Ca 0.62 1.33 -0.12 0.00 -2.93 0.00 0.00 61.98 60.89 1xsa s VAL 50 Cb -0.18 -3.99 0.04 0.00 -1.53 0.00 0.00 36.38 30.72 1xsa s VAL 50 CO 0.56 0.24 1.10 -1.61 -3.33 0.00 0.00 175.10 172.07 1xsa s GLU 51 N 0.94 2.51 0.00 1.54 2.02 -1.26 -4.76 118.70 119.69 1xsa s GLU 51 Ca 0.34 0.50 0.03 0.00 0.02 0.00 0.00 54.97 55.86 1xsa s GLU 51 Cb -0.17 -1.98 0.16 0.00 0.10 0.00 0.00 34.13 32.24 1xsa s GLU 51 CO 0.16 -1.29 0.60 -0.35 0.02 0.00 0.00 175.26 174.40 1xsa n PRO 52 N -3.18 0.45 -2.68 0.39 -0.04 -1.26 -2.87 135.00 125.80 1xsa n PRO 52 Ca 0.07 0.00 -0.08 0.00 -0.04 0.00 0.00 63.50 63.45 1xsa n PRO 52 Cb 0.57 -1.09 0.06 0.00 -0.04 0.00 0.00 33.50 33.00 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 -0.06 1.48 0.00 0.55 0.00 -1.26 -5.11 105.19 100.79 1xsa n GLY 53 Ca 0.02 -0.86 0.00 0.00 0.00 0.00 0.00 46.02 45.18 1xsa n GLY 53 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1xsa n GLU 54 N -0.31 0.00 -4.49 1.61 -0.58 -1.14 -5.14 120.64 110.60 1xsa n GLU 54 Ca 0.04 0.00 -0.24 0.00 -0.42 0.00 0.00 57.16 56.54 1xsa n GLU 54 Cb 0.83 0.00 -0.09 0.00 -0.57 0.00 0.00 31.44 31.61 1xsa n GLU 54 CO 0.00 0.00 0.00 0.34 -0.48 0.00 0.00 177.13 176.99 1xsa s ASP 55 N 0.03 2.58 -0.01 1.62 2.15 -1.26 -4.94 116.67 116.85 1xsa s ASP 55 Ca 0.00 -1.57 -0.23 0.00 0.43 0.00 0.00 52.55 51.18 1xsa s ASP 55 Cb 0.00 0.31 -0.16 0.00 -0.30 0.00 0.00 42.92 42.77 1xsa s ASP 55 CO 0.00 -0.82 1.09 0.44 -0.17 0.00 0.00 175.17 175.71 1xsa h ASP 56 N 1.92 -0.33 -0.02 -0.34 3.32 -1.98 -1.37 116.42 117.60 1xsa h ASP 56 Ca -0.37 -0.20 -0.15 0.00 0.02 0.00 0.00 57.03 56.33 1xsa h ASP 56 Cb 1.26 0.09 0.01 0.00 0.22 0.00 0.00 39.33 40.91 1xsa h ASP 56 CO 0.61 0.09 -0.55 0.25 -1.72 0.00 0.00 179.24 177.92 1xsa h LEU 57 N -0.83 0.53 -1.73 1.55 5.85 -1.97 -2.31 115.31 116.40 1xsa h LEU 57 Ca -0.04 -0.73 0.22 0.00 0.84 0.00 0.00 57.88 58.16 1xsa h LEU 57 Cb 0.52 -0.16 -0.05 0.00 0.37 0.00 0.00 40.66 41.33 1xsa h LEU 57 CO 0.07 1.19 0.59 -0.33 -0.34 0.00 0.00 178.44 179.61 1xsa h GLU 58 N -0.08 0.22 -0.24 1.25 4.39 -1.97 0.83 114.58 118.97 1xsa h GLU 58 Ca -0.06 -0.01 -0.07 0.00 0.34 0.00 0.00 59.36 59.55 1xsa h GLU 58 Cb 1.25 -0.05 -0.01 0.00 -0.10 0.00 0.00 28.75 29.85 1xsa h GLU 58 CO 0.11 0.15 -0.13 1.15 -1.16 0.00 0.00 179.01 179.13 1xsa h THR 59 N 0.23 1.30 -0.26 1.13 2.02 -1.03 0.62 112.91 116.92 1xsa h THR 59 Ca 0.43 -1.22 -0.01 0.00 0.77 0.00 0.00 66.41 66.38 1xsa h THR 59 Cb 1.32 1.58 -0.01 0.00 -1.74 0.00 0.00 68.15 69.30 1xsa h THR 59 CO -0.10 0.38 0.12 0.00 0.37 0.00 0.00 175.52 176.28 1xsa h ALA 60 N 0.72 0.34 -0.63 6.16 0.00 0.68 0.22 119.26 126.74 1xsa h ALA 60 Ca 0.05 -0.10 -0.00 0.00 0.00 0.00 0.00 54.91 54.86 1xsa h ALA 60 Cb 0.64 -0.10 -0.03 0.00 0.00 0.00 0.00 17.79 18.30 1xsa h ALA 60 CO 0.04 -0.09 0.39 -0.07 0.00 0.00 0.00 179.25 179.52 1xsa h LEU 61 N 0.28 0.74 0.05 0.00 3.38 0.49 0.69 115.31 120.93 1xsa h LEU 61 Ca 0.09 -0.03 -0.00 0.00 0.09 0.00 0.00 57.88 58.02 1xsa h LEU 61 Cb 0.15 -0.19 0.00 0.00 0.09 0.00 0.00 40.66 40.71 1xsa h LEU 61 CO -0.01 0.57 -0.02 -0.09 0.09 0.00 0.00 178.44 178.97 1xsa h ARG 62 N 0.86 -0.06 0.00 1.13 2.43 0.13 -2.53 114.38 116.35 1xsa h ARG 62 Ca 0.23 0.00 -0.11 0.00 -0.81 0.00 0.00 59.98 59.30 1xsa h ARG 62 Cb -0.05 0.01 -0.02 0.00 -0.42 0.00 0.00 29.97 29.50 1xsa h ARG 62 CO -0.04 0.02 -0.50 0.00 -1.51 0.00 0.00 179.97 177.93 1xsa h ALA 63 N 0.83 0.97 -0.31 2.80 0.00 -0.39 -2.29 119.26 120.87 1xsa h ALA 63 Ca -0.01 -0.46 0.06 0.00 0.00 0.00 0.00 54.91 54.51 1xsa h ALA 63 Cb 0.10 -0.08 -0.05 0.00 0.00 0.00 0.00 17.79 17.76 1xsa h ALA 63 CO 0.01 0.63 -0.04 1.15 0.00 0.00 0.00 179.25 181.00 1xsa h THR 64 N 0.00 0.73 0.03 0.00 2.02 0.80 1.50 112.91 117.99 1xsa h THR 64 Ca -0.01 -0.01 -0.11 0.00 0.77 0.00 0.00 66.41 67.05 1xsa h THR 64 Cb 1.02 0.68 0.01 0.00 -1.74 0.00 0.00 68.15 68.12 1xsa h THR 64 CO 0.07 0.01 -0.44 0.06 0.37 0.00 0.00 175.52 175.58 1xsa h GLN 65 N 0.04 0.25 -0.57 6.66 3.07 -0.24 -2.44 115.11 121.87 1xsa h GLN 65 Ca 0.15 -0.31 -0.10 0.00 0.09 0.00 0.00 58.65 58.49 1xsa h GLN 65 Cb 0.22 0.10 -0.02 0.00 0.08 0.00 0.00 27.48 27.85 1xsa h GLN 65 CO -0.29 1.05 -0.02 0.93 0.09 0.00 0.00 178.83 180.59 1xsa h GLU 66 N -0.41 1.02 0.21 0.06 5.08 -1.16 2.30 114.58 121.69 1xsa h GLU 66 Ca -0.06 -0.34 -0.32 0.00 -1.00 0.00 0.00 59.36 57.64 1xsa h GLU 66 Cb 1.23 -0.09 0.03 0.00 0.50 0.00 0.00 28.75 30.42 1xsa h GLU 66 CO 0.09 1.02 -1.46 0.93 -1.00 0.00 0.00 179.01 178.58 1xsa h GLU 67 N 0.91 0.45 0.00 2.33 5.08 0.20 -2.09 114.58 121.46 1xsa h GLU 67 Ca 0.16 -0.77 0.00 0.00 -1.00 0.00 0.00 59.36 57.75 1xsa h GLU 67 Cb 0.57 0.29 0.00 0.00 0.50 0.00 0.00 28.75 30.11 1xsa h GLU 67 CO 0.03 1.36 -1.02 0.00 -1.00 0.00 0.00 179.01 178.38 1xsa n ALA 68 N -2.69 2.48 -0.24 3.43 0.00 -0.99 -4.12 120.51 118.38 1xsa n ALA 68 Ca -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 53.44 53.10 1xsa n ALA 68 Cb 1.08 -0.25 0.00 0.00 0.00 0.00 0.00 19.45 20.28 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 1.80 0.78 3.66 0.00 0.00 0.78 0.29 105.19 112.49 1xsa n GLY 69 Ca -0.01 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.65 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 -2.17 5.34 0.43 -0.61 1.01 -0.96 -4.20 121.20 120.05 1xsa s ILE 70 Ca 0.00 0.24 -0.02 0.00 0.00 0.00 0.00 60.65 60.87 1xsa s ILE 70 Cb 0.00 -3.52 -0.02 0.00 0.01 0.00 0.00 42.46 38.92 1xsa s ILE 70 CO 0.00 0.34 0.67 -1.83 0.00 0.00 0.00 174.94 174.12 1xsa s GLU 71 N 1.08 3.35 0.51 2.79 -1.05 -1.26 -0.05 118.70 124.07 1xsa s GLU 71 Ca 0.09 -0.19 0.27 0.00 -0.15 0.00 0.00 54.97 54.99 1xsa s GLU 71 Cb -0.14 -2.52 1.40 0.00 -0.44 0.00 0.00 34.13 32.43 1xsa s GLU 71 CO 0.05 -0.12 2.04 0.00 0.95 0.00 0.00 175.26 178.18 1xsa h ALA 72 N 0.44 1.25 -0.73 -0.84 0.00 -1.87 -2.36 119.26 115.14 1xsa h ALA 72 Ca -0.48 -0.12 0.15 0.00 0.00 0.00 0.00 54.91 54.46 1xsa h ALA 72 Cb 1.23 -0.02 -0.05 0.00 0.00 0.00 0.00 17.79 18.95 1xsa h ALA 72 CO 0.60 0.16 0.49 0.78 0.00 0.00 0.00 179.25 181.29 1xsa h GLY 73 N 1.00 0.66 -1.85 0.00 0.00 -2.00 0.18 103.07 101.04 1xsa h GLY 73 Ca -0.00 -0.17 0.00 0.00 0.00 0.00 0.00 47.33 47.16 1xsa h GLY 73 CO 0.02 0.06 0.00 0.61 0.00 0.00 0.00 176.54 177.23 1xsa n GLN 74 N -4.47 2.30 -4.28 4.80 10.64 -0.90 -4.92 117.38 120.55 1xsa n GLN 74 Ca 0.14 -1.88 -0.29 0.00 -1.83 0.00 0.00 57.00 53.14 1xsa n GLN 74 Cb 0.53 -1.46 -0.11 0.00 -0.86 0.00 0.00 30.24 28.34 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 -2.00 2.82 -0.14 2.61 1.43 0.61 -1.61 118.68 122.41 1xsa s LEU 75 Ca 0.29 -0.51 0.02 0.00 -1.03 0.00 0.00 54.13 52.90 1xsa s LEU 75 Cb 0.20 -1.64 0.01 0.00 0.03 0.00 0.00 46.19 44.79 1xsa s LEU 75 CO 0.30 0.17 -0.21 0.28 0.23 0.00 0.00 176.35 177.12 1xsa s THR 76 N -1.21 2.15 -0.80 5.49 -1.32 -0.75 -4.81 115.64 114.39 1xsa s THR 76 Ca 0.19 -0.95 -0.26 0.00 -1.21 0.00 0.00 61.69 59.46 1xsa s THR 76 Cb -0.11 -1.86 0.04 0.00 -1.51 0.00 0.00 72.50 69.06 1xsa s THR 76 CO 0.12 0.55 1.30 -0.63 -2.21 0.00 0.00 174.62 173.75 1xsa s ILE 77 N 0.78 3.79 0.26 5.08 -1.09 -1.26 -2.21 121.20 126.55 1xsa s ILE 77 Ca -0.08 0.11 -0.01 0.00 -2.23 0.00 0.00 60.65 58.44 1xsa s ILE 77 Cb -0.16 -4.94 0.25 0.00 -1.58 0.00 0.00 42.46 36.03 1xsa s ILE 77 CO -0.01 -1.86 1.81 0.40 -1.23 0.00 0.00 174.94 174.05 1xsa h ILE 78 N 6.20 0.87 0.00 2.92 5.03 -1.61 -3.46 117.51 127.46 1xsa h ILE 78 Ca -0.17 -0.28 0.00 0.00 -0.12 0.00 0.00 64.86 64.28 1xsa h ILE 78 Cb 1.04 -0.03 0.00 0.00 -3.03 0.00 0.00 36.82 34.80 1xsa h ILE 78 CO 1.31 0.15 0.00 1.21 -0.68 0.00 0.00 178.15 180.14 1xsa n GLU 79 N -4.72 0.00 0.00 2.37 2.13 -1.22 -4.84 120.64 114.36 1xsa n GLU 79 Ca 0.16 0.00 0.00 0.00 0.66 0.00 0.00 57.16 57.98 1xsa n GLU 79 Cb 0.34 0.00 0.00 0.00 0.27 0.00 0.00 31.44 32.05 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 0.44 3.42 8.31 0.00 -1.26 -4.38 105.19 111.72 1xsa n GLY 80 Ca 0.00 -0.01 -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 3.09 -0.24 1.61 2.19 -1.26 -5.05 117.98 118.32 1xsa s PHE 81 Ca 0.00 -0.53 -0.04 0.00 0.33 0.00 0.00 56.93 56.69 1xsa s PHE 81 Cb 0.00 -2.24 0.13 0.00 -1.31 0.00 0.00 43.02 39.60 1xsa s PHE 81 CO 0.00 -0.40 0.43 0.21 1.83 0.00 0.00 175.22 177.29 1xsa s LYS 82 N 1.59 0.38 0.23 10.12 2.36 -1.26 -3.96 119.74 129.21 1xsa s LYS 82 Ca 0.06 0.79 -0.13 0.00 -2.55 0.00 0.00 55.97 54.14 1xsa s LYS 82 Cb -0.15 -0.03 -0.00 0.00 -1.05 0.00 0.00 37.83 36.59 1xsa s LYS 82 CO 0.03 -0.50 0.46 1.03 1.55 0.00 0.00 175.35 177.92 1xsa s ARG 83 N 2.62 1.49 -0.89 4.03 1.81 -1.26 -5.02 118.95 121.74 1xsa s ARG 83 Ca 0.09 -1.22 -0.24 0.00 -1.72 0.00 0.00 55.73 52.64 1xsa s ARG 83 Cb -0.14 0.46 0.06 0.00 -0.45 0.00 0.00 34.95 34.88 1xsa s ARG 83 CO -0.16 -0.62 1.31 -1.21 -0.68 0.00 0.00 175.30 173.95 1xsa s GLU 84 N -4.00 3.42 0.14 3.54 2.02 -1.26 -2.89 118.70 119.67 1xsa s GLU 84 Ca 0.21 -0.89 -0.31 0.00 0.02 0.00 0.00 54.97 54.00 1xsa s GLU 84 Cb -0.00 -4.82 -0.10 0.00 0.10 0.00 0.00 34.13 29.31 1xsa s GLU 84 CO 0.07 -2.10 1.64 -1.17 0.02 0.00 0.00 175.26 173.72 1xsa s LEU 85 N 4.85 4.37 -0.06 1.80 2.96 6.53 -4.53 118.68 134.61 1xsa s LEU 85 Ca 0.39 2.64 0.03 0.00 -0.22 0.00 0.00 54.13 56.96 1xsa s LEU 85 Cb -0.05 -3.58 0.01 0.00 0.50 0.00 0.00 46.19 43.07 1xsa s LEU 85 CO -0.00 -0.88 -0.12 0.20 -1.32 0.00 0.00 176.35 174.23 1xsa s ASN 86 N 1.59 1.74 0.19 3.68 0.02 -1.26 0.29 114.94 121.20 1xsa s ASN 86 Ca 0.73 -0.29 -0.16 0.00 -1.02 0.00 0.00 52.86 52.12 1xsa s ASN 86 Cb -0.44 -0.70 0.02 0.00 0.02 0.00 0.00 41.25 40.14 1xsa s ASN 86 CO 0.32 0.06 0.47 -0.72 0.02 0.00 0.00 177.10 177.25 1xsa s TYR 87 N 0.49 0.01 -0.28 2.20 1.13 -1.26 -4.87 117.35 114.78 1xsa s TYR 87 Ca -0.11 -0.36 0.08 0.00 -1.41 0.00 0.00 57.07 55.27 1xsa s TYR 87 Cb -0.14 0.29 -0.09 0.00 -1.10 0.00 0.00 41.96 40.92 1xsa s TYR 87 CO 0.03 -0.88 0.29 1.33 -2.51 0.00 0.00 175.55 173.81 1xsa n VAL 88 N -0.32 0.00 0.00 -3.49 0.24 -1.26 -3.73 118.33 109.78 1xsa n VAL 88 Ca -0.09 -0.28 0.00 0.00 -2.04 0.00 0.00 64.34 61.93 1xsa n VAL 88 Cb 0.62 0.83 0.00 0.00 -1.47 0.00 0.00 33.84 33.82 1xsa n VAL 88 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 1xsa n ALA 89 N -1.33 0.00 -0.28 2.33 0.00 -1.26 0.29 120.51 120.25 1xsa n ALA 89 Ca 0.01 0.00 0.01 0.00 0.00 0.00 0.00 53.44 53.45 1xsa n ALA 89 Cb 0.14 0.00 0.14 0.00 0.00 0.00 0.00 19.45 19.73 1xsa n ALA 89 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1xsa h ARG 90 N 0.00 0.82 0.00 0.00 3.08 -2.07 -3.43 114.38 112.78 1xsa h ARG 90 Ca 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 59.98 60.00 1xsa h ARG 90 Cb 0.00 -0.18 0.00 0.00 0.08 0.00 0.00 29.97 29.87 1xsa h ARG 90 CO 0.00 0.54 0.00 0.27 -1.07 0.00 0.00 179.97 179.71 1xsa n ASN 91 N -4.70 0.00 -3.92 7.04 0.23 0.82 -5.11 115.26 109.63 1xsa n ASN 91 Ca 0.12 0.00 -0.29 0.00 -0.53 0.00 0.00 54.58 53.87 1xsa n ASN 91 Cb 0.20 0.00 -0.13 0.00 -2.08 0.00 0.00 39.78 37.77 1xsa n ASN 91 CO 0.00 0.00 0.00 -0.54 -0.93 0.00 0.00 177.26 175.79 1xsa s LYS 92 N 0.00 2.12 0.00 -3.83 -0.14 0.19 -4.93 119.74 113.16 1xsa s LYS 92 Ca 0.00 -2.87 0.01 0.00 -1.36 0.00 0.00 55.97 51.75 1xsa s LYS 92 Cb 0.00 -3.30 0.06 0.00 -1.68 0.00 0.00 37.83 32.91 1xsa s LYS 92 CO 0.00 -1.18 0.74 -2.30 -0.76 0.00 0.00 175.35 171.85 1xsa n PRO 93 N 2.69 0.02 -0.89 -1.68 -0.02 -1.24 -3.99 135.00 129.88 1xsa n PRO 93 Ca 0.11 0.19 -0.31 0.00 -2.02 0.00 0.00 63.50 61.46 1xsa n PRO 93 Cb 0.33 -1.50 0.03 0.00 -0.02 0.00 0.00 33.50 32.34 1xsa n PRO 93 CO 0.00 0.00 0.00 0.36 1.98 0.00 0.00 175.50 177.84 1xsa n LYS 94 N -1.19 0.00 -3.38 -0.52 2.85 -1.26 -4.52 118.16 110.14 1xsa n LYS 94 Ca 0.01 0.00 -0.34 0.00 -1.05 0.00 0.00 58.31 56.92 1xsa n LYS 94 Cb 0.01 -0.86 -0.06 0.00 -0.65 0.00 0.00 35.03 33.47 1xsa n LYS 94 CO 0.00 0.00 0.00 0.99 -0.05 0.00 0.00 177.40 178.34 1xsa s THR 95 N -1.71 4.88 -0.04 0.58 2.01 -0.73 -4.07 115.64 116.55 1xsa s THR 95 Ca 0.36 0.71 0.02 0.00 0.31 0.00 0.00 61.69 63.10 1xsa s THR 95 Cb -0.20 -3.69 0.01 0.00 0.01 0.00 0.00 72.50 68.63 1xsa s THR 95 CO 0.69 0.14 -0.09 -0.69 -0.69 0.00 0.00 174.62 173.98 1xsa s VAL 96 N -1.58 0.87 -0.13 3.82 1.01 0.85 0.38 120.40 125.62 1xsa s VAL 96 Ca 0.41 -0.36 -0.03 0.00 0.00 0.00 0.00 61.98 62.00 1xsa s VAL 96 Cb -0.14 -0.80 -0.03 0.00 0.00 0.00 0.00 36.38 35.41 1xsa s VAL 96 CO 0.20 0.28 -0.01 -0.63 0.00 0.00 0.00 175.10 174.94 1xsa s ILE 97 N 0.52 4.14 -0.15 2.22 1.01 0.53 0.99 121.20 130.45 1xsa s ILE 97 Ca -0.09 -0.29 0.01 0.00 0.00 0.00 0.00 60.65 60.28 1xsa s ILE 97 Cb -0.13 -2.79 0.00 0.00 0.01 0.00 0.00 42.46 39.55 1xsa s ILE 97 CO 0.02 0.53 -0.17 -0.31 0.00 0.00 0.00 174.94 175.00 1xsa s TYR 98 N -0.07 2.75 0.25 3.97 1.51 -1.14 0.27 117.35 124.89 1xsa s TYR 98 Ca 0.03 -1.12 0.09 0.00 -1.01 0.00 0.00 57.07 55.06 1xsa s TYR 98 Cb -0.13 -1.87 -0.04 0.00 -0.11 0.00 0.00 41.96 39.81 1xsa s TYR 98 CO 0.02 -0.51 0.02 -1.58 -1.11 0.00 0.00 175.55 172.39 1xsa s TRP 99 N 0.82 2.77 -0.08 2.71 0.51 -0.85 -4.12 118.94 120.70 1xsa s TRP 99 Ca -0.06 -0.19 -0.23 0.00 -2.12 0.00 0.00 56.10 53.50 1xsa s TRP 99 Cb -0.15 -1.25 -0.03 0.00 -0.81 0.00 0.00 33.47 31.22 1xsa s TRP 99 CO -0.01 0.59 0.70 -0.51 -0.51 0.00 0.00 176.95 177.21 1xsa s LEU 100 N -3.56 4.29 0.01 2.99 1.43 -1.25 0.37 118.68 122.96 1xsa s LEU 100 Ca 0.31 1.16 0.01 0.00 -1.03 0.00 0.00 54.13 54.57 1xsa s LEU 100 Cb -0.07 -3.07 -0.01 0.00 0.03 0.00 0.00 46.19 43.06 1xsa s LEU 100 CO 0.20 -0.15 -0.04 0.00 0.23 0.00 0.00 176.35 176.59 1xsa s ALA 101 N 0.99 0.34 -0.02 4.21 0.00 -0.55 -1.42 121.76 125.29 1xsa s ALA 101 Ca 0.37 -0.35 0.06 0.00 0.00 0.00 0.00 51.96 52.04 1xsa s ALA 101 Cb -0.17 -0.02 -0.01 0.00 0.00 0.00 0.00 23.12 22.91 1xsa s ALA 101 CO 0.17 0.02 -0.20 -2.00 0.00 0.00 0.00 175.76 173.75 1xsa s GLU 102 N -0.59 1.71 -0.34 0.00 2.12 -0.94 -1.66 118.70 119.00 1xsa s GLU 102 Ca -0.03 -0.71 -0.20 0.00 0.36 0.00 0.00 54.97 54.38 1xsa s GLU 102 Cb -0.04 -1.61 -0.00 0.00 0.26 0.00 0.00 34.13 32.73 1xsa s GLU 102 CO -0.00 0.40 0.60 0.14 -0.54 0.00 0.00 175.26 175.87 1xsa s VAL 103 N -0.38 4.93 -1.28 3.70 -7.23 -1.20 -1.82 120.40 117.13 1xsa s VAL 103 Ca 0.05 0.61 0.11 0.00 -1.81 0.00 0.00 61.98 60.94 1xsa s VAL 103 Cb -0.09 -4.02 0.16 0.00 0.56 0.00 0.00 36.38 32.99 1xsa s VAL 103 CO -0.00 -0.24 1.29 2.29 -0.31 0.00 0.00 175.10 178.13 1xsa n LYS 104 N 5.92 0.10 -3.61 4.82 2.85 -0.63 -4.14 118.16 123.48 1xsa n LYS 104 Ca -0.02 0.23 -0.40 0.00 -1.05 0.00 0.00 58.31 57.07 1xsa n LYS 104 Cb 0.49 -1.50 -0.09 0.00 -0.65 0.00 0.00 35.03 33.27 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 -2.72 5.60 0.52 -5.58 -0.00 -1.26 -4.92 116.67 108.32 1xsa s ASP 105 Ca 0.09 -1.78 0.23 0.00 -0.00 0.00 0.00 52.55 51.09 1xsa s ASP 105 Cb 0.07 -1.97 1.36 0.00 -0.00 0.00 0.00 42.92 42.38 1xsa s ASP 105 CO 0.18 -0.61 2.02 0.22 -0.00 0.00 0.00 175.17 176.98 1xsa h TYR 106 N 8.37 0.02 -0.63 4.23 5.03 -1.98 0.32 116.97 132.34 1xsa h TYR 106 Ca -0.21 0.00 -0.26 0.00 2.58 0.00 0.00 58.73 60.85 1xsa h TYR 106 Cb 1.07 -0.01 -0.15 0.00 1.55 0.00 0.00 36.73 39.19 1xsa h TYR 106 CO 0.62 0.01 0.23 -0.40 -1.32 0.00 0.00 178.16 177.30 1xsa n ASP 107 N -4.41 3.70 -4.16 -2.11 5.68 -1.26 -5.03 116.55 108.96 1xsa n ASP 107 Ca 0.07 -3.47 -0.37 0.00 -0.50 0.00 0.00 54.79 50.52 1xsa n ASP 107 Cb 0.50 -0.71 0.03 0.00 -1.14 0.00 0.00 41.12 39.81 1xsa n ASP 107 CO 0.00 0.00 0.00 0.55 -1.33 0.00 0.00 177.20 176.42 1xsa n VAL 108 N -0.77 0.17 -3.19 2.12 3.14 0.11 -4.82 118.33 115.10 1xsa n VAL 108 Ca 0.41 -0.48 -0.44 0.00 -2.96 0.00 0.00 64.34 60.87 1xsa n VAL 108 Cb 1.29 -0.09 -0.06 0.00 -1.06 0.00 0.00 33.84 33.92 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 -1.70 3.11 -1.02 1.45 2.56 -1.26 -4.98 118.70 116.87 1xsa s GLU 109 Ca 0.50 -0.92 -0.23 0.00 0.00 0.00 0.00 54.97 54.32 1xsa s GLU 109 Cb -0.33 -4.09 0.04 0.00 2.00 0.00 0.00 34.13 31.74 1xsa s GLU 109 CO 0.73 -1.18 1.54 0.42 -0.56 0.00 0.00 175.26 176.21 1xsa s ILE 110 N 2.51 3.86 -0.16 -3.70 -1.09 -1.26 -4.41 121.20 116.95 1xsa s ILE 110 Ca 0.14 -0.75 -0.18 0.00 -2.23 0.00 0.00 60.65 57.63 1xsa s ILE 110 Cb -0.19 -4.91 -0.04 0.00 -1.58 0.00 0.00 42.46 35.74 1xsa s ILE 110 CO 0.12 -1.80 0.48 -0.13 -1.23 0.00 0.00 174.94 172.38 1xsa s ARG 111 N 5.25 4.27 -0.45 2.79 0.52 0.82 -4.79 118.95 127.36 1xsa s ARG 111 Ca 0.50 0.40 -0.16 0.00 -0.52 0.00 0.00 55.73 55.96 1xsa s ARG 111 Cb -0.01 -3.49 0.05 0.00 0.52 0.00 0.00 34.95 32.02 1xsa s ARG 111 CO -0.08 0.03 0.37 -0.51 0.02 0.00 0.00 175.30 175.13 1xsa s LEU 112 N 1.07 5.35 1.10 2.53 1.43 -1.24 0.19 118.68 129.11 1xsa s LEU 112 Ca 0.24 -1.10 -0.13 0.00 -1.03 0.00 0.00 54.13 52.11 1xsa s LEU 112 Cb -0.15 -2.20 0.25 0.00 0.03 0.00 0.00 46.19 44.12 1xsa s LEU 112 CO 0.10 -0.58 1.05 -0.94 0.23 0.00 0.00 176.35 176.21 1xsa s SER 113 N 2.21 1.59 -0.35 2.29 1.04 -0.78 -4.64 113.70 115.06 1xsa s SER 113 Ca 0.05 1.40 -0.18 0.00 0.48 0.00 0.00 55.95 57.70 1xsa s SER 113 Cb -0.22 -2.13 -0.19 0.00 0.10 0.00 0.00 66.02 63.58 1xsa s SER 113 CO 0.09 -3.80 1.45 0.00 0.98 0.00 0.00 173.24 171.95 1xsa n HIS 114 N -4.64 0.29 0.00 5.02 1.44 -1.26 -2.54 115.22 113.52 1xsa n HIS 114 Ca 0.04 -0.21 0.00 0.00 -2.01 0.00 0.00 57.72 55.54 1xsa n HIS 114 Cb 0.55 -1.24 0.00 0.00 0.12 0.00 0.00 29.99 29.43 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 6.56 0.00 -4.24 -1.40 1.02 -1.26 -5.13 120.64 116.19 1xsa n GLU 115 Ca 0.28 0.00 -0.20 0.00 -0.02 0.00 0.00 57.16 57.22 1xsa n GLU 115 Cb 0.42 0.00 -0.12 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 -0.95 1.48 -0.03 -0.32 3.76 -1.05 -4.45 115.29 113.73 1xsa s HIS 116 Ca 0.00 -0.50 0.06 0.00 -0.15 0.00 0.00 55.06 54.48 1xsa s HIS 116 Cb 0.00 -0.79 0.10 0.00 1.11 0.00 0.00 32.58 33.01 1xsa s HIS 116 CO 0.00 0.16 1.05 0.94 -0.85 0.00 0.00 174.74 176.04 1xsa n GLN 117 N 0.79 0.27 -3.68 1.40 -0.06 -1.19 -4.65 117.38 110.27 1xsa n GLN 117 Ca -0.17 -1.44 -0.10 0.00 -2.00 0.00 0.00 57.00 53.29 1xsa n GLN 117 Cb 0.56 -0.66 -0.09 0.00 -4.06 0.00 0.00 30.24 25.98 1xsa n GLN 117 CO 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 177.06 176.86 1xsa s ALA 118 N -0.61 -1.36 -0.19 1.69 0.00 -1.16 -4.92 121.76 115.21 1xsa s ALA 118 Ca 0.10 1.81 -0.13 0.00 0.00 0.00 0.00 51.96 53.74 1xsa s ALA 118 Cb 0.10 -1.08 0.06 0.00 0.00 0.00 0.00 23.12 22.20 1xsa s ALA 118 CO -0.01 -0.30 0.47 1.52 0.00 0.00 0.00 175.76 177.44 1xsa s TYR 119 N 1.27 -0.64 0.04 0.00 1.13 -1.26 -0.76 117.35 117.13 1xsa s TYR 119 Ca -0.08 1.40 0.01 0.00 -1.41 0.00 0.00 57.07 57.00 1xsa s TYR 119 Cb -0.06 0.28 -0.03 0.00 -1.10 0.00 0.00 41.96 41.05 1xsa s TYR 119 CO -0.13 -0.34 -0.06 1.03 -2.51 0.00 0.00 175.55 173.55 1xsa s ARG 120 N 1.01 0.50 -0.45 -3.49 0.52 -1.15 -5.00 118.95 110.90 1xsa s ARG 120 Ca -0.06 -0.80 -0.13 0.00 -0.52 0.00 0.00 55.73 54.22 1xsa s ARG 120 Cb -0.06 -0.15 0.08 0.00 0.52 0.00 0.00 34.95 35.33 1xsa s ARG 120 CO -0.09 0.01 0.34 -1.58 0.02 0.00 0.00 175.30 174.00 1xsa s TRP 121 N -1.75 3.29 0.43 -0.53 0.52 -1.26 -2.97 118.94 116.67 1xsa s TRP 121 Ca -0.09 -1.20 0.03 0.00 0.02 0.00 0.00 56.10 54.86 1xsa s TRP 121 Cb -0.08 -3.08 -0.04 0.00 -1.15 0.00 0.00 33.47 29.12 1xsa s TRP 121 CO -0.01 -0.82 0.05 -0.51 0.02 0.00 0.00 176.95 175.68 1xsa s LEU 122 N 1.54 2.28 0.00 2.99 1.02 -0.05 -4.83 118.68 121.64 1xsa s LEU 122 Ca 0.04 -1.56 -0.09 0.00 0.02 0.00 0.00 54.13 52.53 1xsa s LEU 122 Cb -0.24 -0.51 0.16 0.00 0.02 0.00 0.00 46.19 45.62 1xsa s LEU 122 CO 0.05 -0.76 1.01 0.61 0.02 0.00 0.00 176.35 177.28 1xsa n GLY 123 N -1.01 -0.67 0.08 -3.19 0.00 -1.26 0.36 105.19 99.51 1xsa n GLY 123 Ca -0.10 -1.82 -0.10 0.00 0.00 0.00 0.00 46.02 44.00 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 -0.11 0.11 0.99 5.85 -1.88 0.12 115.31 120.38 1xsa h LEU 124 Ca -0.33 0.04 0.00 0.00 0.84 0.00 0.00 57.88 58.43 1xsa h LEU 124 Cb 1.01 0.08 -0.01 0.00 0.37 0.00 0.00 40.66 42.10 1xsa h LEU 124 CO 0.27 -0.04 -0.11 1.05 -0.34 0.00 0.00 178.44 179.28 1xsa h GLU 125 N 0.00 -0.23 -0.52 1.25 4.11 -1.94 0.42 114.58 117.68 1xsa h GLU 125 Ca 0.06 0.02 -0.03 0.00 0.07 0.00 0.00 59.36 59.48 1xsa h GLU 125 Cb 0.09 0.05 -0.03 0.00 0.50 0.00 0.00 28.75 29.37 1xsa h GLU 125 CO -0.13 -0.15 0.22 1.49 0.07 0.00 0.00 179.01 180.51 1xsa h GLU 126 N -0.24 0.75 0.00 1.06 4.81 -1.89 -0.10 114.58 118.97 1xsa h GLU 126 Ca 0.00 -0.10 -0.08 0.00 -0.13 0.00 0.00 59.36 59.05 1xsa h GLU 126 Cb 0.23 -0.14 -0.01 0.00 0.63 0.00 0.00 28.75 29.46 1xsa h GLU 126 CO -0.03 0.60 -0.39 0.00 -0.73 0.00 0.00 179.01 178.46 1xsa h ALA 127 N 1.50 1.32 -0.46 2.92 0.00 -0.06 -2.71 119.26 121.78 1xsa h ALA 127 Ca 0.18 -0.36 -0.13 0.00 0.00 0.00 0.00 54.91 54.60 1xsa h ALA 127 Cb 0.13 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 17.84 1xsa h ALA 127 CO -0.02 0.49 -0.22 0.00 0.00 0.00 0.00 179.25 179.50 1xsa h GLN 129 N 0.82 0.73 -0.28 0.00 -0.00 -1.19 -2.19 115.11 112.99 1xsa h GLN 129 Ca 0.10 -0.31 -0.07 0.00 -0.00 0.00 0.00 58.65 58.38 1xsa h GLN 129 Cb 0.80 -0.03 -0.01 0.00 -0.00 0.00 0.00 27.48 28.25 1xsa h GLN 129 CO 0.07 0.91 -0.10 -0.07 -0.00 0.00 0.00 178.83 179.64 1xsa h LEU 130 N 0.51 0.57 0.93 0.06 3.38 -1.43 -3.27 115.31 116.06 1xsa h LEU 130 Ca 0.08 -0.39 -0.04 0.00 0.09 0.00 0.00 57.88 57.62 1xsa h LEU 130 Cb 0.68 -0.16 0.01 0.00 0.09 0.00 0.00 40.66 41.28 1xsa h LEU 130 CO 0.05 0.83 -0.48 0.00 0.09 0.00 0.00 178.44 178.92 1xsa h ALA 131 N 0.76 -1.31 0.00 1.53 0.00 -0.89 -3.37 119.26 115.98 1xsa h ALA 131 Ca 0.07 -0.28 0.00 0.00 0.00 0.00 0.00 54.91 54.70 1xsa h ALA 131 Cb 0.59 0.54 0.00 0.00 0.00 0.00 0.00 17.79 18.93 1xsa h ALA 131 CO 0.03 -1.24 0.00 0.00 0.00 0.00 0.00 179.25 178.04 1xsa n GLN 132 N -5.65 0.00 -3.66 0.00 -0.00 -0.83 -4.86 117.38 102.38 1xsa n GLN 132 Ca -0.16 0.00 -0.37 0.00 -0.00 0.00 0.00 57.00 56.47 1xsa n GLN 132 Cb 0.52 -2.72 -0.06 0.00 -0.00 0.00 0.00 30.24 27.98 1xsa n GLN 132 CO 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 177.06 177.00 1xsa s PHE 133 N -2.05 3.58 0.20 2.61 0.08 -1.26 -4.99 117.98 116.15 1xsa s PHE 133 Ca 0.00 0.67 -0.11 0.00 0.12 0.00 0.00 56.93 57.61 1xsa s PHE 133 Cb 0.00 -2.17 0.16 0.00 -0.57 0.00 0.00 43.02 40.44 1xsa s PHE 133 CO 0.00 0.53 1.85 -0.22 -0.10 0.00 0.00 175.22 177.28 1xsa h LYS 134 N 5.52 0.83 0.11 0.44 3.64 -1.98 0.28 116.57 125.42 1xsa h LYS 134 Ca -0.49 -0.05 -0.01 0.00 -1.27 0.00 0.00 60.65 58.84 1xsa h LYS 134 Cb 1.20 -0.19 0.00 0.00 -0.41 0.00 0.00 32.23 32.84 1xsa h LYS 134 CO 0.65 0.55 -0.05 0.93 -2.27 0.00 0.00 179.45 179.26 1xsa h GLU 135 N 0.85 -0.14 -0.25 1.90 4.39 -1.94 0.90 114.58 120.29 1xsa h GLU 135 Ca 0.26 0.01 0.03 0.00 0.34 0.00 0.00 59.36 60.00 1xsa h GLU 135 Cb -0.02 0.03 -0.03 0.00 -0.10 0.00 0.00 28.75 28.63 1xsa h GLU 135 CO -0.09 0.04 0.09 0.52 -1.16 0.00 0.00 179.01 178.40 1xsa h MET 136 N -0.30 0.20 -0.09 2.33 2.86 -1.89 3.87 114.93 121.90 1xsa h MET 136 Ca -0.02 -0.01 0.04 0.00 -2.06 0.00 0.00 59.70 57.65 1xsa h MET 136 Cb 0.25 -0.04 -0.05 0.00 0.06 0.00 0.00 31.60 31.82 1xsa h MET 136 CO 0.03 0.13 -0.19 -0.22 1.06 0.00 0.00 176.91 177.72 1xsa h LYS 137 N 0.20 -0.25 -0.35 1.72 3.64 -0.24 1.06 116.57 122.36 1xsa h LYS 137 Ca 0.11 0.02 -0.15 0.00 -1.27 0.00 0.00 60.65 59.36 1xsa h LYS 137 Cb 0.08 0.06 -0.01 0.00 -0.41 0.00 0.00 32.23 31.95 1xsa h LYS 137 CO -0.12 -0.17 -0.36 0.00 -2.27 0.00 0.00 179.45 176.54 1xsa h ALA 138 N 0.72 0.51 -0.94 5.00 0.00 -0.20 0.49 119.26 124.85 1xsa h ALA 138 Ca 0.09 -0.44 0.09 0.00 0.00 0.00 0.00 54.91 54.65 1xsa h ALA 138 Cb 0.38 -0.11 -0.07 0.00 0.00 0.00 0.00 17.79 18.00 1xsa h ALA 138 CO -0.24 0.60 0.60 0.00 0.00 0.00 0.00 179.25 180.21 1xsa h ALA 139 N 0.74 1.55 -0.02 0.00 0.00 0.82 2.96 119.26 125.32 1xsa h ALA 139 Ca 0.05 -0.01 -0.10 0.00 0.00 0.00 0.00 54.91 54.86 1xsa h ALA 139 Cb 0.95 -0.23 0.01 0.00 0.00 0.00 0.00 17.79 18.51 1xsa h ALA 139 CO 0.09 0.26 -0.38 -0.07 0.00 0.00 0.00 179.25 179.16 1xsa h LEU 140 N 0.98 0.37 -0.08 0.00 3.38 0.15 -0.36 115.31 119.75 1xsa h LEU 140 Ca 0.43 -0.73 -0.01 0.00 0.09 0.00 0.00 57.88 57.66 1xsa h LEU 140 Cb 0.35 -0.11 -0.00 0.00 0.09 0.00 0.00 40.66 40.98 1xsa h LEU 140 CO -0.19 1.05 0.00 -0.61 0.09 0.00 0.00 178.44 178.78 1xsa h GLN 141 N -0.27 0.14 -0.31 1.13 4.15 0.11 -0.39 115.11 119.66 1xsa h GLN 141 Ca -0.04 -0.04 -0.02 0.00 0.77 0.00 0.00 58.65 59.31 1xsa h GLN 141 Cb 1.09 -0.01 -0.02 0.00 0.21 0.00 0.00 27.48 28.75 1xsa h GLN 141 CO 0.08 0.39 0.09 0.93 -1.93 0.00 0.00 178.83 178.39 1xsa h GLU 142 N -0.13 0.44 -0.38 1.69 4.39 0.52 -1.45 114.58 119.66 1xsa h GLU 142 Ca 0.02 -0.06 -0.04 0.00 0.34 0.00 0.00 59.36 59.63 1xsa h GLU 142 Cb 0.33 -0.08 -0.02 0.00 -0.10 0.00 0.00 28.75 28.88 1xsa h GLU 142 CO 0.00 0.40 0.08 0.78 -1.16 0.00 0.00 179.01 179.11 1xsa h GLY 143 N 0.64 0.66 1.65 -3.84 0.00 -0.61 -2.47 103.07 99.09 1xsa h GLY 143 Ca 0.11 -0.42 -0.05 0.00 0.00 0.00 0.00 47.33 46.97 1xsa h GLY 143 CO -0.01 0.39 -0.04 0.45 0.00 0.00 0.00 176.54 177.33 1xsa h HIS 144 N 0.47 0.45 -0.25 5.60 3.86 -0.39 -2.80 115.15 122.09 1xsa h HIS 144 Ca 0.12 -0.05 0.02 0.00 -1.16 0.00 0.00 60.37 59.30 1xsa h HIS 144 Cb 0.32 -0.13 -0.02 0.00 1.06 0.00 0.00 27.41 28.64 1xsa h HIS 144 CO 0.02 0.49 0.11 0.37 0.86 0.00 0.00 177.93 179.77 1xsa h GLN 145 N 0.42 0.23 -0.24 2.45 5.75 -0.83 -2.17 115.11 120.72 1xsa h GLN 145 Ca 0.09 -0.01 -0.00 0.00 -0.15 0.00 0.00 58.65 58.57 1xsa h GLN 145 Cb 0.35 -0.05 -0.01 0.00 1.07 0.00 0.00 27.48 28.83 1xsa h GLN 145 CO 0.01 0.15 0.14 0.35 -2.65 0.00 0.00 178.83 176.83 1xsa h PHE 146 N 0.24 0.32 -0.72 3.99 3.04 -1.28 -2.26 116.94 120.26 1xsa h PHE 146 Ca 0.10 -0.00 0.12 0.00 3.98 0.00 0.00 57.97 62.16 1xsa h PHE 146 Cb 0.05 -0.10 -0.05 0.00 2.56 0.00 0.00 35.95 38.40 1xsa h PHE 146 CO -0.11 0.27 0.48 -0.07 -2.02 0.00 0.00 178.31 176.86 1xsa h LEU 147 N 0.29 0.48 -1.87 0.59 3.38 -1.35 0.35 115.31 117.17 1xsa h LEU 147 Ca 0.09 0.02 0.29 0.00 0.09 0.00 0.00 57.88 58.37 1xsa h LEU 147 Cb 0.04 -0.08 -0.05 0.00 0.09 0.00 0.00 40.66 40.66 1xsa h LEU 147 CO -0.01 0.28 0.74 0.00 0.09 0.00 0.00 178.44 179.53 1xsa n SER 149 N -4.30 1.90 0.00 0.00 7.64 0.12 -4.29 113.62 114.69 1xsa n SER 149 Ca 0.23 -2.02 0.00 0.00 1.01 0.00 0.00 58.87 58.08 1xsa n SER 149 Cb 1.06 -0.25 0.00 0.00 -1.01 0.00 0.00 64.21 64.01 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 0.49 0.00 1.37 0.44 3.06 0.94 -4.93 119.36 120.73 1xsa n ILE 150 Ca 0.12 0.00 0.00 0.00 -2.50 0.00 0.00 62.75 60.37 1xsa n ILE 150 Cb 0.31 0.00 0.01 0.00 0.54 0.00 0.00 39.64 40.50 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 1.08 -0.09 9.51 1.02 -1.26 -3.63 120.64 127.27 1xsa n GLU 151 Ca 0.00 -0.08 -0.12 0.00 -0.02 0.00 0.00 57.16 56.94 1xsa n GLU 151 Cb 0.00 -1.31 0.01 0.00 -0.02 0.00 0.00 31.44 30.13 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 2.48 0.64 0.00 0.62 0.00 -1.82 -3.52 119.26 117.66 1xsa h ALA 152 Ca 0.00 -0.45 0.00 0.00 0.00 0.00 0.00 54.91 54.46 1xsa h ALA 152 Cb 0.32 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 17.99 1xsa h ALA 152 CO 0.01 0.67 0.00 -0.11 0.00 0.00 0.00 179.25 179.82