#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 0.65 -6.11 1.61 0.13 -2.03 -3.44 132.00 122.81 1xsa h PRO 2 Ca 0.00 -0.47 -0.56 0.00 -0.87 0.00 0.00 66.00 64.10 1xsa h PRO 2 Cb 0.00 0.08 -0.05 0.00 0.13 0.00 0.00 31.00 31.16 1xsa h PRO 2 CO 0.00 1.09 0.06 -0.51 -0.23 0.00 0.00 178.00 178.41 1xsa s LEU 3 N -8.34 4.39 0.00 1.56 1.02 -1.26 -4.94 118.68 111.12 1xsa s LEU 3 Ca -0.08 1.23 0.00 0.00 0.02 0.00 0.00 54.13 55.30 1xsa s LEU 3 Cb 0.10 -3.05 0.00 0.00 0.02 0.00 0.00 46.19 43.26 1xsa s LEU 3 CO 0.87 0.01 0.00 0.61 0.02 0.00 0.00 176.35 177.86 1xsa n GLY 4 N 2.67 0.55 0.00 -3.19 0.00 -1.26 -4.60 105.19 99.36 1xsa n GLY 4 Ca -0.04 -0.58 0.00 0.00 0.00 0.00 0.00 46.02 45.40 1xsa n GLY 4 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1xsa n SER 5 N -3.20 0.00 -4.94 1.61 2.88 -1.26 -4.93 113.62 103.77 1xsa n SER 5 Ca 0.00 0.00 -0.24 0.00 -1.33 0.00 0.00 58.87 57.30 1xsa n SER 5 Cb 0.00 0.00 -0.02 0.00 -0.75 0.00 0.00 64.21 63.44 1xsa n SER 5 CO 0.00 0.00 0.00 -0.04 -1.23 0.00 0.00 175.04 173.77 1xsa s MET 6 N 0.00 3.49 -0.23 -1.46 1.00 -1.26 -4.81 119.30 116.03 1xsa s MET 6 Ca 0.00 -0.37 -0.18 0.00 0.00 0.00 0.00 55.69 55.14 1xsa s MET 6 Cb 0.00 -2.70 -0.03 0.00 0.00 0.00 0.00 34.83 32.09 1xsa s MET 6 CO 0.00 0.21 0.50 0.00 0.00 0.00 0.00 175.02 175.73 1xsa s ALA 7 N -2.23 3.57 0.00 3.03 0.00 -1.26 -4.95 121.76 119.92 1xsa s ALA 7 Ca 0.39 -0.52 0.00 0.00 0.00 0.00 0.00 51.96 51.83 1xsa s ALA 7 Cb -0.10 -2.83 0.00 0.00 0.00 0.00 0.00 23.12 20.20 1xsa s ALA 7 CO 0.34 -0.57 0.00 1.28 0.00 0.00 0.00 175.76 176.81 1xsa n LEU 8 N 5.11 0.12 -4.09 0.00 4.77 -1.26 -4.90 117.00 116.75 1xsa n LEU 8 Ca -0.05 0.13 -0.26 0.00 -0.03 0.00 0.00 56.01 55.80 1xsa n LEU 8 Cb 0.50 -0.44 -0.16 0.00 -2.33 0.00 0.00 43.42 40.99 1xsa n LEU 8 CO 0.41 -0.44 -0.49 0.00 -1.33 0.00 0.00 177.39 175.54 1xsa s ARG 9 N -0.87 1.93 0.36 3.23 1.70 -1.26 -3.39 118.95 120.65 1xsa s ARG 9 Ca 0.00 -0.55 0.08 0.00 -0.47 0.00 0.00 55.73 54.79 1xsa s ARG 9 Cb 0.00 -1.59 -0.05 0.00 -0.57 0.00 0.00 34.95 32.75 1xsa s ARG 9 CO 0.00 0.12 0.11 0.00 -1.08 0.00 0.00 175.30 174.45 1xsa s ALA 10 N 0.40 3.43 0.03 7.88 0.00 0.58 -2.73 121.76 131.35 1xsa s ALA 10 Ca -0.12 -1.94 -0.05 0.00 0.00 0.00 0.00 51.96 49.85 1xsa s ALA 10 Cb -0.15 -0.53 -0.01 0.00 0.00 0.00 0.00 23.12 22.43 1xsa s ALA 10 CO 0.04 -0.01 0.08 0.00 0.00 0.00 0.00 175.76 175.88 1xsa s GLY 12 N -1.85 0.90 -0.06 0.00 0.00 0.36 -1.54 107.32 105.13 1xsa s GLY 12 Ca -0.09 -1.11 0.06 0.00 0.00 0.00 0.00 44.72 43.58 1xsa s GLY 12 CO -0.03 -0.65 -0.23 1.08 0.00 0.00 0.00 173.10 173.27 1xsa s LEU 13 N -3.14 2.04 -0.82 0.66 1.43 -1.09 -1.79 118.68 115.97 1xsa s LEU 13 Ca 0.23 -0.48 -0.25 0.00 -1.03 0.00 0.00 54.13 52.59 1xsa s LEU 13 Cb -0.03 -1.29 0.01 0.00 0.03 0.00 0.00 46.19 44.91 1xsa s LEU 13 CO 0.15 0.22 1.56 -0.63 0.23 0.00 0.00 176.35 177.89 1xsa s ILE 14 N -0.10 3.65 0.17 -0.59 1.09 0.36 -4.34 121.20 121.44 1xsa s ILE 14 Ca -0.04 -0.10 -0.30 0.00 -1.10 0.00 0.00 60.65 59.11 1xsa s ILE 14 Cb -0.14 -4.60 -0.07 0.00 -1.06 0.00 0.00 42.46 36.59 1xsa s ILE 14 CO 0.04 -1.53 1.05 -0.63 -0.10 0.00 0.00 174.94 173.76 1xsa s ILE 15 N 6.96 4.04 -0.01 2.92 1.01 -1.26 -2.79 121.20 132.06 1xsa s ILE 15 Ca 0.51 1.77 -0.18 0.00 0.00 0.00 0.00 60.65 62.75 1xsa s ILE 15 Cb -0.06 -4.13 0.03 0.00 0.01 0.00 0.00 42.46 38.31 1xsa s ILE 15 CO 0.06 0.31 0.39 0.72 0.00 0.00 0.00 174.94 176.42 1xsa s PHE 16 N -0.30 -0.27 -0.09 3.97 -0.12 -0.82 -0.76 117.98 119.59 1xsa s PHE 16 Ca 0.48 0.38 0.02 0.00 -0.05 0.00 0.00 56.93 57.76 1xsa s PHE 16 Cb -0.28 0.17 0.01 0.00 -0.63 0.00 0.00 43.02 42.29 1xsa s PHE 16 CO 0.33 -0.46 -0.16 0.50 -0.05 0.00 0.00 175.22 175.38 1xsa s ARG 17 N -1.59 2.23 -0.20 1.99 6.06 -0.79 -3.34 118.95 123.33 1xsa s ARG 17 Ca -0.11 -0.58 -0.10 0.00 -2.50 0.00 0.00 55.73 52.44 1xsa s ARG 17 Cb -0.03 -1.83 -0.05 0.00 0.06 0.00 0.00 34.95 33.10 1xsa s ARG 17 CO 0.04 0.01 0.14 -0.98 -2.50 0.00 0.00 175.30 172.01 1xsa s ARG 18 N 0.76 4.17 0.77 5.12 1.70 -1.23 -1.97 118.95 128.26 1xsa s ARG 18 Ca -0.12 -0.21 -0.02 0.00 -0.47 0.00 0.00 55.73 54.92 1xsa s ARG 18 Cb -0.16 -3.41 0.16 0.00 -0.57 0.00 0.00 34.95 30.97 1xsa s ARG 18 CO 0.02 0.31 1.06 0.00 -1.08 0.00 0.00 175.30 175.62 1xsa h LEU 20 N -0.72 0.75 -7.32 0.00 3.38 -1.97 -3.46 115.31 105.96 1xsa h LEU 20 Ca -0.35 -0.07 0.15 0.00 0.09 0.00 0.00 57.88 57.70 1xsa h LEU 20 Cb 1.26 -0.19 -0.12 0.00 0.09 0.00 0.00 40.66 41.70 1xsa h LEU 20 CO 0.36 0.60 0.50 -0.51 0.09 0.00 0.00 178.44 179.48 1xsa s ILE 21 N -5.94 0.00 0.20 1.22 1.10 -1.26 -5.04 121.20 111.48 1xsa s ILE 21 Ca -0.13 -0.32 -0.31 0.00 -0.51 0.00 0.00 60.65 59.38 1xsa s ILE 21 Cb 0.13 -1.51 -0.10 0.00 0.15 0.00 0.00 42.46 41.14 1xsa s ILE 21 CO 0.77 0.00 1.48 -2.84 -2.11 0.00 0.00 174.94 172.24 1xsa s PRO 22 N -3.17 4.25 0.00 3.50 0.02 -1.26 -4.39 135.00 133.95 1xsa s PRO 22 Ca 0.09 2.30 0.00 0.00 0.02 0.00 0.00 61.00 63.40 1xsa s PRO 22 Cb -0.01 -3.14 0.00 0.00 0.02 0.00 0.00 34.50 31.37 1xsa s PRO 22 CO -0.03 -0.49 0.00 1.63 -0.33 0.00 0.00 177.00 177.77 1xsa n LYS 23 N 3.14 0.00 -0.01 5.54 5.02 -1.26 -4.91 118.16 125.68 1xsa n LYS 23 Ca 0.10 0.00 -0.05 0.00 -2.02 0.00 0.00 58.31 56.34 1xsa n LYS 23 Cb 0.40 0.00 -0.12 0.00 -0.02 0.00 0.00 35.03 35.29 1xsa n LYS 23 CO 0.00 0.00 0.00 1.33 -0.52 0.00 0.00 177.40 178.21 1xsa n VAL 24 N 0.00 1.39 0.00 -0.18 0.24 -1.26 -4.82 118.33 113.70 1xsa n VAL 24 Ca 0.00 -0.76 0.00 0.00 -2.04 0.00 0.00 64.34 61.54 1xsa n VAL 24 Cb 0.00 -0.85 0.00 0.00 -1.47 0.00 0.00 33.84 31.52 1xsa n VAL 24 CO 0.00 0.00 0.00 0.47 -2.14 0.00 0.00 176.83 175.16 1xsa n ASP 25 N -2.94 0.00 -0.02 -1.34 8.00 -1.26 -4.97 116.55 114.02 1xsa n ASP 25 Ca -0.15 0.00 0.14 0.00 0.71 0.00 0.00 54.79 55.49 1xsa n ASP 25 Cb 0.97 0.00 0.65 0.00 -0.02 0.00 0.00 41.12 42.72 1xsa n ASP 25 CO 0.00 0.00 0.00 0.59 -0.39 0.00 0.00 177.20 177.40 1xsa n ASN 26 N 0.00 0.14 -1.46 -2.24 5.03 -1.26 -4.96 115.26 110.51 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 0.00 -0.26 0.00 0.00 -1.02 0.00 0.00 39.78 38.50 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 -6.32 -0.06 6.41 5.03 -1.26 -4.57 115.26 113.20 1xsa n ASN 27 Ca 0.12 1.30 -0.04 0.00 0.87 0.00 0.00 54.58 56.83 1xsa n ASN 27 Cb 0.28 -4.21 0.17 0.00 -1.02 0.00 0.00 39.78 35.01 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 0.41 1.08 -3.30 5.41 0.00 -1.88 -3.42 119.26 117.56 1xsa h ALA 28 Ca 0.00 -0.30 -0.63 0.00 0.00 0.00 0.00 54.91 53.98 1xsa h ALA 28 Cb 0.57 -0.16 -0.20 0.00 0.00 0.00 0.00 17.79 18.00 1xsa h ALA 28 CO 0.00 0.57 -0.64 0.42 0.00 0.00 0.00 179.25 179.60 1xsa s ILE 29 N -4.78 4.13 0.17 0.00 1.01 -1.26 0.36 121.20 120.83 1xsa s ILE 29 Ca -0.09 -0.27 0.03 0.00 0.00 0.00 0.00 60.65 60.32 1xsa s ILE 29 Cb 0.14 -2.82 -0.05 0.00 0.01 0.00 0.00 42.46 39.75 1xsa s ILE 29 CO 0.81 0.49 -0.05 -1.61 0.00 0.00 0.00 174.94 174.58 1xsa s GLU 30 N 0.26 1.12 0.02 2.79 2.02 -0.83 -4.53 118.70 119.55 1xsa s GLU 30 Ca -0.01 -1.52 0.04 0.00 0.02 0.00 0.00 54.97 53.50 1xsa s GLU 30 Cb -0.13 -0.48 -0.03 0.00 0.10 0.00 0.00 34.13 33.58 1xsa s GLU 30 CO 0.02 -0.03 -0.07 -0.06 0.02 0.00 0.00 175.26 175.13 1xsa s PHE 31 N -3.47 2.85 -0.40 1.61 0.08 1.50 -1.88 117.98 118.26 1xsa s PHE 31 Ca 0.21 -0.07 -0.10 0.00 0.12 0.00 0.00 56.93 57.09 1xsa s PHE 31 Cb 0.05 -1.57 0.06 0.00 -0.57 0.00 0.00 43.02 40.98 1xsa s PHE 31 CO 0.03 0.38 0.24 -1.17 -0.10 0.00 0.00 175.22 174.60 1xsa s LEU 32 N -1.58 4.98 0.36 -0.37 2.96 0.06 -0.62 118.68 124.48 1xsa s LEU 32 Ca 0.18 -1.28 0.08 0.00 -0.22 0.00 0.00 54.13 52.89 1xsa s LEU 32 Cb -0.11 -2.01 -0.03 0.00 0.50 0.00 0.00 46.19 44.53 1xsa s LEU 32 CO 0.09 -0.48 0.24 -0.76 -1.32 0.00 0.00 176.35 174.12 1xsa s LEU 33 N 1.49 3.38 -0.03 -0.68 1.43 -1.08 -4.47 118.68 118.72 1xsa s LEU 33 Ca 0.02 -0.71 0.04 0.00 -1.03 0.00 0.00 54.13 52.45 1xsa s LEU 33 Cb -0.21 -1.92 -0.00 0.00 0.03 0.00 0.00 46.19 44.08 1xsa s LEU 33 CO 0.04 -0.41 -0.14 -0.76 0.23 0.00 0.00 176.35 175.31 1xsa s LEU 34 N -3.96 1.90 -0.35 1.79 1.43 0.14 -2.58 118.68 117.05 1xsa s LEU 34 Ca 0.41 -0.27 -0.11 0.00 -1.03 0.00 0.00 54.13 53.13 1xsa s LEU 34 Cb -0.03 -0.77 0.01 0.00 0.03 0.00 0.00 46.19 45.43 1xsa s LEU 34 CO 0.25 0.13 0.19 -1.58 0.23 0.00 0.00 176.35 175.57 1xsa s GLN 35 N 0.00 3.11 0.11 1.70 0.74 0.16 0.24 119.66 125.73 1xsa s GLN 35 Ca -0.01 -0.88 -0.31 0.00 0.05 0.00 0.00 55.36 54.21 1xsa s GLN 35 Cb -0.09 -3.68 -0.07 0.00 1.10 0.00 0.00 33.01 30.27 1xsa s GLN 35 CO 0.01 -0.56 1.27 0.00 -0.55 0.00 0.00 175.29 175.46 1xsa s ALA 36 N 1.60 3.47 -0.88 1.58 0.00 -0.98 -3.04 121.76 123.50 1xsa s ALA 36 Ca 0.04 0.98 0.22 0.00 0.00 0.00 0.00 51.96 53.19 1xsa s ALA 36 Cb -0.18 -3.47 -0.08 0.00 0.00 0.00 0.00 23.12 19.39 1xsa s ALA 36 CO 0.07 -0.49 0.97 0.45 0.00 0.00 0.00 175.76 176.77 1xsa n SER 37 N 3.54 0.79 -0.80 0.00 2.88 -1.26 -3.05 113.62 115.73 1xsa n SER 37 Ca 0.09 -0.71 0.07 0.00 -1.33 0.00 0.00 58.87 56.99 1xsa n SER 37 Cb 0.44 0.92 0.19 0.00 -0.75 0.00 0.00 64.21 65.01 1xsa n SER 37 CO 0.00 0.00 0.00 -0.90 -1.23 0.00 0.00 175.04 172.91 1xsa n ASP 38 N -1.61 2.30 0.00 -3.46 3.85 -1.26 -4.84 116.55 111.53 1xsa n ASP 38 Ca 0.03 -2.02 0.00 0.00 -0.71 0.00 0.00 54.79 52.10 1xsa n ASP 38 Cb 0.36 -0.29 0.00 0.00 -1.35 0.00 0.00 41.12 39.84 1xsa n ASP 38 CO 0.00 0.00 0.00 0.61 -1.01 0.00 0.00 177.20 176.80 1xsa n GLY 39 N 1.14 3.31 1.15 6.12 0.00 -1.26 -5.00 105.19 110.65 1xsa n GLY 39 Ca 0.14 -0.30 0.11 0.00 0.00 0.00 0.00 46.02 45.96 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 0.76 -1.78 -0.61 -0.00 -1.26 -4.98 119.36 111.49 1xsa n ILE 40 Ca 0.00 -0.88 -0.01 0.00 -0.00 0.00 0.00 62.75 61.87 1xsa n ILE 40 Cb 0.00 0.73 0.00 0.00 -0.00 0.00 0.00 39.64 40.37 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 1.40 -0.61 -4.46 4.28 8.25 -1.17 -5.08 115.22 117.84 1xsa n HIS 41 Ca 0.20 0.24 -0.27 0.00 -0.26 0.00 0.00 57.72 57.63 1xsa n HIS 41 Cb 0.58 -2.00 -0.13 0.00 1.12 0.00 0.00 29.99 29.56 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 -2.34 2.10 0.03 4.41 -3.43 -1.26 -4.90 115.29 109.91 1xsa s HIS 42 Ca 0.02 -0.40 -0.19 0.00 -0.80 0.00 0.00 55.06 53.69 1xsa s HIS 42 Cb -0.01 -1.17 -0.06 0.00 -1.43 0.00 0.00 32.58 29.92 1xsa s HIS 42 CO 0.14 0.24 0.56 -1.58 -2.00 0.00 0.00 174.74 172.11 1xsa s TRP 43 N -1.03 3.74 -0.03 0.38 0.52 -1.26 -2.33 118.94 118.93 1xsa s TRP 43 Ca 0.11 1.20 -0.30 0.00 0.02 0.00 0.00 56.10 57.13 1xsa s TRP 43 Cb -0.10 -2.53 0.07 0.00 -1.15 0.00 0.00 33.47 29.76 1xsa s TRP 43 CO 0.04 0.48 0.68 -0.08 0.02 0.00 0.00 176.95 178.09 1xsa s THR 44 N -0.66 0.00 0.57 2.01 -1.32 0.14 -4.64 115.64 111.73 1xsa s THR 44 Ca 0.29 0.00 -0.15 0.00 -1.21 0.00 0.00 61.69 60.62 1xsa s THR 44 Cb -0.19 -1.00 -0.06 0.00 -1.51 0.00 0.00 72.50 69.75 1xsa s THR 44 CO 0.17 0.00 1.01 -2.16 -2.21 0.00 0.00 174.62 171.44 1xsa s PRO 45 N -1.45 3.68 -0.83 7.08 0.04 -1.26 0.24 135.00 142.49 1xsa s PRO 45 Ca -0.10 0.96 -0.21 0.00 0.04 0.00 0.00 61.00 61.69 1xsa s PRO 45 Cb -0.00 -2.09 -0.20 0.00 0.04 0.00 0.00 34.50 32.24 1xsa s PRO 45 CO 0.08 -0.50 2.37 -2.30 0.04 0.00 0.00 177.00 176.68 1xsa n PRO 46 N -2.03 0.39 -3.91 0.56 -0.02 -1.26 -4.83 135.00 123.90 1xsa n PRO 46 Ca 0.07 -0.37 -0.14 0.00 -2.02 0.00 0.00 63.50 61.05 1xsa n PRO 46 Cb 0.54 -2.58 -0.15 0.00 -0.02 0.00 0.00 33.50 31.30 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 8.24 0.10 0.20 -0.52 0.00 -1.26 -2.68 119.74 123.81 1xsa s LYS 47 Ca 1.11 0.00 0.01 0.00 0.00 0.00 0.00 55.97 57.09 1xsa s LYS 47 Cb -0.49 -0.15 -0.05 0.00 0.00 0.00 0.00 37.83 37.14 1xsa s LYS 47 CO 0.31 -0.02 0.04 0.20 0.00 0.00 0.00 175.35 175.88 1xsa s GLY 48 N 0.22 1.36 0.87 0.59 0.00 -0.59 -4.90 107.32 104.88 1xsa s GLY 48 Ca -0.02 -1.67 -0.11 0.00 0.00 0.00 0.00 44.72 42.92 1xsa s GLY 48 CO -0.01 -1.52 1.09 -1.58 0.00 0.00 0.00 173.10 171.08 1xsa s HIS 49 N -3.76 2.38 -0.02 1.90 2.46 -1.26 -1.42 115.29 115.57 1xsa s HIS 49 Ca 0.29 1.30 -0.17 0.00 0.47 0.00 0.00 55.06 56.94 1xsa s HIS 49 Cb 0.07 -3.14 -0.05 0.00 -0.13 0.00 0.00 32.58 29.32 1xsa s HIS 49 CO 0.07 -2.27 0.47 0.54 -2.47 0.00 0.00 174.74 171.08 1xsa s VAL 50 N -2.94 5.00 0.43 0.89 0.11 -1.11 -4.80 120.40 117.99 1xsa s VAL 50 Ca 0.63 0.97 -0.04 0.00 -2.93 0.00 0.00 61.98 60.61 1xsa s VAL 50 Cb -0.18 -3.79 -0.04 0.00 -1.53 0.00 0.00 36.38 30.84 1xsa s VAL 50 CO 0.57 0.49 0.71 -1.61 -3.33 0.00 0.00 175.10 171.93 1xsa s GLU 51 N -0.56 3.54 0.00 1.54 2.02 -1.26 -4.68 118.70 119.31 1xsa s GLU 51 Ca 0.26 0.06 0.02 0.00 0.02 0.00 0.00 54.97 55.33 1xsa s GLU 51 Cb -0.17 -2.47 0.09 0.00 0.10 0.00 0.00 34.13 31.69 1xsa s GLU 51 CO 0.14 -0.08 0.38 -0.35 0.02 0.00 0.00 175.26 175.36 1xsa n PRO 52 N -2.02 0.10 -2.71 0.39 -0.04 -1.26 -2.18 135.00 127.29 1xsa n PRO 52 Ca -0.01 0.00 -0.06 0.00 -0.04 0.00 0.00 63.50 63.39 1xsa n PRO 52 Cb 0.55 -1.24 0.06 0.00 -0.04 0.00 0.00 33.50 32.83 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 -0.58 1.58 0.00 0.55 0.00 -1.26 -5.10 105.19 100.38 1xsa n GLY 53 Ca 0.01 -0.96 0.00 0.00 0.00 0.00 0.00 46.02 45.08 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 -0.39 0.16 -4.45 1.61 -0.58 -0.93 -5.15 120.64 110.92 1xsa n GLU 54 Ca 0.04 0.00 -0.22 0.00 -0.42 0.00 0.00 57.16 56.56 1xsa n GLU 54 Cb 0.82 0.00 -0.09 0.00 -0.57 0.00 0.00 31.44 31.60 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 0.02 2.30 -0.01 1.62 3.68 -1.26 -4.92 116.67 118.09 1xsa s ASP 55 Ca 0.00 -1.55 -0.19 0.00 2.13 0.00 0.00 52.55 52.94 1xsa s ASP 55 Cb 0.00 0.30 -0.11 0.00 -1.45 0.00 0.00 42.92 41.66 1xsa s ASP 55 CO 0.00 -0.82 0.84 0.44 0.13 0.00 0.00 175.17 175.76 1xsa h ASP 56 N 2.01 -0.59 -0.24 -0.34 3.32 -1.98 -1.00 116.42 117.60 1xsa h ASP 56 Ca -0.37 0.02 -0.11 0.00 0.02 0.00 0.00 57.03 56.59 1xsa h ASP 56 Cb 1.26 0.15 -0.00 0.00 0.22 0.00 0.00 39.33 40.96 1xsa h ASP 56 CO 0.60 -0.22 -0.28 0.25 -1.72 0.00 0.00 179.24 177.87 1xsa h LEU 57 N -1.10 0.67 -1.67 1.55 5.85 -1.97 -1.71 115.31 116.93 1xsa h LEU 57 Ca -0.07 -0.49 0.14 0.00 0.84 0.00 0.00 57.88 58.30 1xsa h LEU 57 Cb 0.53 -0.19 -0.04 0.00 0.37 0.00 0.00 40.66 41.33 1xsa h LEU 57 CO 0.12 1.02 0.46 -0.33 -0.34 0.00 0.00 178.44 179.36 1xsa h GLU 58 N 0.33 0.33 -0.38 1.25 4.39 -1.97 0.89 114.58 119.41 1xsa h GLU 58 Ca 0.03 -0.02 -0.09 0.00 0.34 0.00 0.00 59.36 59.63 1xsa h GLU 58 Cb 0.84 -0.07 -0.01 0.00 -0.10 0.00 0.00 28.75 29.41 1xsa h GLU 58 CO 0.07 0.22 -0.11 1.15 -1.16 0.00 0.00 179.01 179.18 1xsa h THR 59 N 0.34 1.28 -0.23 1.13 2.02 -0.70 1.15 112.91 117.90 1xsa h THR 59 Ca 0.33 -1.20 -0.01 0.00 0.77 0.00 0.00 66.41 66.29 1xsa h THR 59 Cb 0.81 1.26 -0.01 0.00 -1.74 0.00 0.00 68.15 68.47 1xsa h THR 59 CO -0.09 0.40 0.10 0.00 0.37 0.00 0.00 175.52 176.30 1xsa h ALA 60 N 0.83 0.30 -0.56 6.16 0.00 0.95 0.37 119.26 127.30 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 0.63 -0.09 -0.03 0.00 0.00 0.00 0.00 17.79 18.31 1xsa h ALA 60 CO 0.04 -0.11 0.25 -0.07 0.00 0.00 0.00 179.25 179.36 1xsa h LEU 61 N 0.22 0.72 0.02 0.00 3.38 0.73 0.81 115.31 121.21 1xsa h LEU 61 Ca 0.08 -0.08 -0.00 0.00 0.09 0.00 0.00 57.88 57.97 1xsa h LEU 61 Cb 0.17 -0.18 0.00 0.00 0.09 0.00 0.00 40.66 40.73 1xsa h LEU 61 CO -0.01 0.63 -0.01 -0.09 0.09 0.00 0.00 178.44 179.05 1xsa h ARG 62 N 0.80 -0.03 0.00 1.13 2.43 0.24 -2.59 114.38 116.36 1xsa h ARG 62 Ca 0.20 0.00 -0.10 0.00 -0.81 0.00 0.00 59.98 59.27 1xsa h ARG 62 Cb 0.11 0.01 -0.01 0.00 -0.42 0.00 0.00 29.97 29.65 1xsa h ARG 62 CO -0.02 0.13 -0.46 0.00 -1.51 0.00 0.00 179.97 178.10 1xsa h ALA 63 N 0.79 1.17 -0.35 2.80 0.00 0.22 -1.51 119.26 122.37 1xsa h ALA 63 Ca -0.00 -0.42 0.07 0.00 0.00 0.00 0.00 54.91 54.56 1xsa h ALA 63 Cb 0.17 -0.07 -0.07 0.00 0.00 0.00 0.00 17.79 17.82 1xsa h ALA 63 CO 0.01 0.58 -0.10 1.15 0.00 0.00 0.00 179.25 180.88 1xsa h THR 64 N 0.00 0.61 0.01 0.00 2.02 0.10 1.88 112.91 117.54 1xsa h THR 64 Ca -0.00 0.00 -0.00 0.00 0.77 0.00 0.00 66.41 67.17 1xsa h THR 64 Cb 0.85 0.61 0.00 0.00 -1.74 0.00 0.00 68.15 67.88 1xsa h THR 64 CO 0.06 0.00 -0.01 -0.61 0.37 0.00 0.00 175.52 175.33 1xsa h GLN 65 N -0.02 -0.02 -0.52 6.66 4.15 0.55 -2.20 115.11 123.72 1xsa h GLN 65 Ca 0.17 0.00 0.00 0.00 0.77 0.00 0.00 58.65 59.60 1xsa h GLN 65 Cb 0.28 0.00 -0.03 0.00 0.21 0.00 0.00 27.48 27.95 1xsa h GLN 65 CO -0.37 0.77 0.34 0.93 -1.93 0.00 0.00 178.83 178.56 1xsa h GLU 66 N -0.90 0.68 0.00 1.69 4.39 -1.04 3.19 114.58 122.59 1xsa h GLU 66 Ca -0.00 -0.04 -0.07 0.00 0.34 0.00 0.00 59.36 59.59 1xsa h GLU 66 Cb 0.79 -0.15 -0.01 0.00 -0.10 0.00 0.00 28.75 29.28 1xsa h GLU 66 CO 0.00 0.46 -0.39 0.93 -1.16 0.00 0.00 179.01 178.85 1xsa h GLU 67 N 0.70 0.00 0.00 2.33 4.39 0.28 -3.25 114.58 119.04 1xsa h GLU 67 Ca 0.19 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.89 1xsa h GLU 67 Cb -0.07 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.58 1xsa h GLU 67 CO -0.04 0.81 -1.44 0.00 -1.16 0.00 0.00 179.01 177.18 1xsa n ALA 68 N -2.93 3.43 -0.25 3.43 0.00 -0.86 -4.06 120.51 119.27 1xsa n ALA 68 Ca -0.15 -0.48 0.00 0.00 0.00 0.00 0.00 53.44 52.81 1xsa n ALA 68 Cb 0.46 -0.66 0.00 0.00 0.00 0.00 0.00 19.45 19.26 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 1.43 0.75 3.69 0.00 0.00 1.06 0.26 105.19 112.39 1xsa n GLY 69 Ca -0.01 0.00 -0.36 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 -2.24 5.33 0.41 -0.61 1.01 -1.00 -4.39 121.20 119.70 1xsa s ILE 70 Ca 0.00 0.36 0.01 0.00 0.00 0.00 0.00 60.65 61.02 1xsa s ILE 70 Cb 0.00 -3.56 -0.01 0.00 0.01 0.00 0.00 42.46 38.89 1xsa s ILE 70 CO 0.00 0.36 0.61 -1.83 0.00 0.00 0.00 174.94 174.08 1xsa s GLU 71 N 0.82 3.20 0.59 2.79 -1.05 -1.26 0.78 118.70 124.57 1xsa s GLU 71 Ca 0.12 -0.50 0.37 0.00 -0.15 0.00 0.00 54.97 54.81 1xsa s GLU 71 Cb -0.13 -2.62 1.75 0.00 -0.44 0.00 0.00 34.13 32.69 1xsa s GLU 71 CO 0.03 -0.10 2.13 0.00 0.95 0.00 0.00 175.26 178.27 1xsa h ALA 72 N 0.56 1.04 -0.66 -0.84 0.00 -1.87 -2.60 119.26 114.90 1xsa h ALA 72 Ca -0.47 -0.02 0.12 0.00 0.00 0.00 0.00 54.91 54.54 1xsa h ALA 72 Cb 1.24 -0.00 -0.04 0.00 0.00 0.00 0.00 17.79 18.99 1xsa h ALA 72 CO 0.58 0.03 0.44 0.78 0.00 0.00 0.00 179.25 181.08 1xsa h GLY 73 N 1.16 0.57 -1.60 0.00 0.00 -1.99 0.54 103.07 101.75 1xsa h GLY 73 Ca -0.00 -0.16 0.00 0.00 0.00 0.00 0.00 47.33 47.17 1xsa h GLY 73 CO 0.00 0.08 -0.09 0.61 0.00 0.00 0.00 176.54 177.14 1xsa n GLN 74 N -4.46 1.92 -4.26 4.80 10.64 -0.99 -4.93 117.38 120.10 1xsa n GLN 74 Ca 0.12 -1.64 -0.30 0.00 -1.83 0.00 0.00 57.00 53.35 1xsa n GLN 74 Cb 0.46 -1.43 -0.10 0.00 -0.86 0.00 0.00 30.24 28.31 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 -1.96 3.00 -0.15 2.61 1.43 0.18 -1.48 118.68 122.31 1xsa s LEU 75 Ca 0.24 -0.40 0.02 0.00 -1.03 0.00 0.00 54.13 52.97 1xsa s LEU 75 Cb 0.18 -1.80 0.01 0.00 0.03 0.00 0.00 46.19 44.61 1xsa s LEU 75 CO 0.33 0.18 -0.21 0.28 0.23 0.00 0.00 176.35 177.16 1xsa s THR 76 N -1.19 2.12 -0.87 5.49 -1.32 -0.87 -4.80 115.64 114.20 1xsa s THR 76 Ca 0.21 -0.95 -0.25 0.00 -1.21 0.00 0.00 61.69 59.48 1xsa s THR 76 Cb -0.11 -1.86 0.03 0.00 -1.51 0.00 0.00 72.50 69.05 1xsa s THR 76 CO 0.13 0.55 1.48 -0.63 -2.21 0.00 0.00 174.62 173.93 1xsa s ILE 77 N 0.86 3.75 0.27 5.08 -1.09 -1.26 -2.44 121.20 126.37 1xsa s ILE 77 Ca -0.06 -0.22 0.01 0.00 -2.23 0.00 0.00 60.65 58.15 1xsa s ILE 77 Cb -0.15 -4.80 0.26 0.00 -1.58 0.00 0.00 42.46 36.18 1xsa s ILE 77 CO -0.03 -1.72 1.74 0.40 -1.23 0.00 0.00 174.94 174.11 1xsa h ILE 78 N 6.58 0.66 0.00 2.92 5.03 -1.73 -3.46 117.51 127.51 1xsa h ILE 78 Ca -0.02 -0.19 0.00 0.00 -0.12 0.00 0.00 64.86 64.52 1xsa h ILE 78 Cb 1.04 0.04 0.00 0.00 -3.03 0.00 0.00 36.82 34.87 1xsa h ILE 78 CO 1.34 0.10 0.00 1.21 -0.68 0.00 0.00 178.15 180.12 1xsa n GLU 79 N -4.91 0.00 0.00 2.37 2.13 -1.23 -4.86 120.64 114.14 1xsa n GLU 79 Ca 0.19 0.00 0.00 0.00 0.66 0.00 0.00 57.16 58.01 1xsa n GLU 79 Cb 0.50 0.00 0.00 0.00 0.27 0.00 0.00 31.44 32.21 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 0.63 3.38 8.31 0.00 -1.26 -4.39 105.19 111.86 1xsa n GLY 80 Ca 0.00 -0.01 -0.35 0.00 0.00 0.00 0.00 46.02 45.66 1xsa n GLY 80 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 173.32 173.20 1xsa s PHE 81 N 0.00 2.99 -0.24 1.61 2.19 -1.26 -5.06 117.98 118.21 1xsa s PHE 81 Ca 0.00 -0.67 -0.05 0.00 0.33 0.00 0.00 56.93 56.54 1xsa s PHE 81 Cb 0.00 -2.09 0.12 0.00 -1.31 0.00 0.00 43.02 39.74 1xsa s PHE 81 CO 0.00 -0.38 0.47 0.21 1.83 0.00 0.00 175.22 177.34 1xsa s LYS 82 N 1.23 0.40 0.20 10.12 2.36 -1.26 -4.01 119.74 128.78 1xsa s LYS 82 Ca 0.03 0.94 -0.11 0.00 -2.55 0.00 0.00 55.97 54.28 1xsa s LYS 82 Cb -0.14 0.20 -0.00 0.00 -1.05 0.00 0.00 37.83 36.83 1xsa s LYS 82 CO 0.00 -0.41 0.38 1.03 1.55 0.00 0.00 175.35 177.90 1xsa s ARG 83 N 2.67 1.34 -0.64 4.03 1.81 -1.26 -5.01 118.95 121.88 1xsa s ARG 83 Ca 0.05 -1.18 -0.26 0.00 -1.72 0.00 0.00 55.73 52.62 1xsa s ARG 83 Cb -0.13 0.43 0.04 0.00 -0.45 0.00 0.00 34.95 34.83 1xsa s ARG 83 CO -0.16 -0.53 1.14 -1.21 -0.68 0.00 0.00 175.30 173.86 1xsa s GLU 84 N -3.98 3.30 0.02 3.54 8.01 -1.26 -2.85 118.70 125.48 1xsa s GLU 84 Ca 0.19 -0.19 -0.30 0.00 0.01 0.00 0.00 54.97 54.68 1xsa s GLU 84 Cb 0.01 -4.11 -0.05 0.00 -4.31 0.00 0.00 34.13 25.68 1xsa s GLU 84 CO 0.04 -1.82 1.16 -1.17 0.01 0.00 0.00 175.26 173.47 1xsa s LEU 85 N 4.89 4.35 -0.08 1.80 2.96 6.92 -4.66 118.68 134.86 1xsa s LEU 85 Ca 0.34 1.90 0.02 0.00 -0.22 0.00 0.00 54.13 56.17 1xsa s LEU 85 Cb -0.10 -3.57 0.01 0.00 0.50 0.00 0.00 46.19 43.03 1xsa s LEU 85 CO 0.18 -0.46 -0.12 0.20 -1.32 0.00 0.00 176.35 174.84 1xsa s ASN 86 N 1.15 1.91 0.19 3.68 0.02 -1.26 0.38 114.94 121.01 1xsa s ASN 86 Ca 0.57 -0.31 -0.17 0.00 -1.02 0.00 0.00 52.86 51.92 1xsa s ASN 86 Cb -0.27 -0.86 0.03 0.00 0.02 0.00 0.00 41.25 40.17 1xsa s ASN 86 CO 0.27 0.01 0.51 -0.72 0.02 0.00 0.00 177.10 177.20 1xsa s TYR 87 N 0.85 -0.13 -1.01 2.20 1.13 -1.22 -4.91 117.35 114.27 1xsa s TYR 87 Ca -0.11 -0.21 0.10 0.00 -1.41 0.00 0.00 57.07 55.44 1xsa s TYR 87 Cb -0.15 0.38 0.03 0.00 -1.10 0.00 0.00 41.96 41.12 1xsa s TYR 87 CO 0.01 -0.90 0.69 1.33 -2.51 0.00 0.00 175.55 174.17 1xsa n VAL 88 N -0.33 0.00 0.00 -3.49 0.24 -1.26 -2.96 118.33 110.52 1xsa n VAL 88 Ca -0.10 -0.43 0.00 0.00 -2.04 0.00 0.00 64.34 61.76 1xsa n VAL 88 Cb 0.63 1.15 0.00 0.00 -1.47 0.00 0.00 33.84 34.14 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 0.03 0.00 -0.06 2.33 0.00 -1.26 0.26 120.51 121.80 1xsa n ALA 89 Ca 0.05 0.00 -0.14 0.00 0.00 0.00 0.00 53.44 53.35 1xsa n ALA 89 Cb 0.22 0.00 -0.13 0.00 0.00 0.00 0.00 19.45 19.54 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 0.01 0.00 0.00 0.11 -2.03 -3.50 114.38 108.97 1xsa h ARG 90 Ca 0.00 -0.02 0.00 0.00 0.10 0.00 0.00 59.98 60.06 1xsa h ARG 90 Cb 0.00 0.01 0.00 0.00 1.11 0.00 0.00 29.97 31.09 1xsa h ARG 90 CO 0.00 0.95 0.00 -1.71 0.10 0.00 0.00 179.97 179.31 1xsa n ASN 91 N -4.62 0.00 -2.69 0.08 5.15 0.72 -5.11 115.26 108.78 1xsa n ASN 91 Ca -0.10 0.00 -0.04 0.00 -0.60 0.00 0.00 54.58 53.84 1xsa n ASN 91 Cb 0.46 0.00 -0.03 0.00 -0.53 0.00 0.00 39.78 39.68 1xsa n ASN 91 CO 0.00 0.00 0.00 0.29 1.40 0.00 0.00 177.26 178.95 1xsa n LYS 92 N -0.06 -3.93 -1.94 1.20 4.76 -1.26 -4.73 118.16 112.21 1xsa n LYS 92 Ca 0.00 3.04 -0.42 0.00 -2.87 0.00 0.00 58.31 58.06 1xsa n LYS 92 Cb 0.00 -4.71 -0.03 0.00 -1.84 0.00 0.00 35.03 28.45 1xsa n LYS 92 CO 0.00 0.00 0.00 -2.14 -1.37 0.00 0.00 177.40 173.89 1xsa s PRO 93 N -0.90 4.22 0.10 1.97 0.02 -1.26 -4.61 135.00 134.53 1xsa s PRO 93 Ca -0.18 2.35 0.06 0.00 0.02 0.00 0.00 61.00 63.25 1xsa s PRO 93 Cb 0.01 -3.18 -0.03 0.00 0.02 0.00 0.00 34.50 31.32 1xsa s PRO 93 CO 0.71 -0.61 -0.15 0.15 -0.33 0.00 0.00 177.00 176.77 1xsa s LYS 94 N 1.20 0.97 0.09 5.54 1.02 -1.16 -4.99 119.74 122.42 1xsa s LYS 94 Ca 0.70 -1.13 -0.27 0.00 0.02 0.00 0.00 55.97 55.29 1xsa s LYS 94 Cb -0.43 -0.97 -0.06 0.00 -0.52 0.00 0.00 37.83 35.84 1xsa s LYS 94 CO 0.31 0.20 0.84 0.99 -0.92 0.00 0.00 175.35 176.78 1xsa s THR 95 N -1.66 4.58 -0.04 2.17 2.01 -1.22 -3.42 115.64 118.07 1xsa s THR 95 Ca 0.05 1.81 0.01 0.00 0.31 0.00 0.00 61.69 63.87 1xsa s THR 95 Cb -0.08 -4.20 0.02 0.00 0.01 0.00 0.00 72.50 68.25 1xsa s THR 95 CO 0.03 0.37 -0.05 -0.69 -0.69 0.00 0.00 174.62 173.59 1xsa s VAL 96 N -0.21 0.57 -0.13 3.82 1.01 1.22 0.21 120.40 126.89 1xsa s VAL 96 Ca 0.41 -0.16 -0.05 0.00 0.00 0.00 0.00 61.98 62.19 1xsa s VAL 96 Cb -0.22 -0.57 -0.04 0.00 0.00 0.00 0.00 36.38 35.55 1xsa s VAL 96 CO 0.26 0.22 0.04 -0.63 0.00 0.00 0.00 175.10 175.00 1xsa s ILE 97 N 0.80 4.65 -0.13 2.22 1.01 0.24 1.02 121.20 131.01 1xsa s ILE 97 Ca -0.11 -0.10 0.03 0.00 0.00 0.00 0.00 60.65 60.46 1xsa s ILE 97 Cb -0.14 -3.02 0.01 0.00 0.01 0.00 0.00 42.46 39.32 1xsa s ILE 97 CO 0.00 0.55 -0.22 -0.31 0.00 0.00 0.00 174.94 174.97 1xsa s TYR 98 N -0.41 2.64 0.32 3.97 1.51 -1.13 0.13 117.35 124.39 1xsa s TYR 98 Ca 0.09 -1.21 0.09 0.00 -1.01 0.00 0.00 57.07 55.03 1xsa s TYR 98 Cb -0.12 -1.78 -0.05 0.00 -0.11 0.00 0.00 41.96 39.90 1xsa s TYR 98 CO 0.02 -0.53 0.07 -1.58 -1.11 0.00 0.00 175.55 172.42 1xsa s TRP 99 N 0.64 2.65 -0.05 2.71 0.51 -0.74 -4.06 118.94 120.59 1xsa s TRP 99 Ca -0.11 -0.36 -0.20 0.00 -2.12 0.00 0.00 56.10 53.31 1xsa s TRP 99 Cb -0.16 -1.49 -0.05 0.00 -0.81 0.00 0.00 33.47 30.96 1xsa s TRP 99 CO 0.02 0.45 0.56 -0.51 -0.51 0.00 0.00 176.95 176.96 1xsa s LEU 100 N -3.77 4.35 -0.00 2.99 1.43 -1.26 0.13 118.68 122.56 1xsa s LEU 100 Ca 0.35 1.03 -0.02 0.00 -1.03 0.00 0.00 54.13 54.47 1xsa s LEU 100 Cb -0.03 -2.85 -0.00 0.00 0.03 0.00 0.00 46.19 43.34 1xsa s LEU 100 CO 0.21 0.05 0.03 0.00 0.23 0.00 0.00 176.35 176.86 1xsa s ALA 101 N 0.20 -0.06 -0.04 4.21 0.00 -1.12 -1.83 121.76 123.12 1xsa s ALA 101 Ca 0.30 -0.11 0.05 0.00 0.00 0.00 0.00 51.96 52.20 1xsa s ALA 101 Cb -0.17 0.01 -0.01 0.00 0.00 0.00 0.00 23.12 22.96 1xsa s ALA 101 CO 0.15 -0.08 -0.19 -2.00 0.00 0.00 0.00 175.76 173.64 1xsa s GLU 102 N -0.52 1.94 -0.26 0.00 2.12 -1.02 -1.95 118.70 119.02 1xsa s GLU 102 Ca -0.06 -0.69 -0.21 0.00 0.36 0.00 0.00 54.97 54.38 1xsa s GLU 102 Cb -0.04 -1.69 -0.02 0.00 0.26 0.00 0.00 34.13 32.64 1xsa s GLU 102 CO -0.00 0.29 0.65 0.14 -0.54 0.00 0.00 175.26 175.80 1xsa s VAL 103 N -0.06 4.96 -1.29 3.70 -7.23 -1.21 -2.05 120.40 117.23 1xsa s VAL 103 Ca -0.03 1.17 0.17 0.00 -1.81 0.00 0.00 61.98 61.48 1xsa s VAL 103 Cb -0.12 -3.96 0.25 0.00 0.56 0.00 0.00 36.38 33.11 1xsa s VAL 103 CO 0.02 0.01 1.52 2.29 -0.31 0.00 0.00 175.10 178.62 1xsa n LYS 104 N 5.76 0.16 -3.53 4.82 2.85 -0.55 -4.22 118.16 123.45 1xsa n LYS 104 Ca 0.00 0.15 -0.41 0.00 -1.05 0.00 0.00 58.31 57.00 1xsa n LYS 104 Cb 0.49 -1.50 -0.08 0.00 -0.65 0.00 0.00 35.03 33.29 1xsa n LYS 104 CO 0.00 0.00 0.00 -0.51 -0.05 0.00 0.00 177.40 176.84 1xsa s ASP 105 N -2.71 5.76 0.53 -5.58 -0.00 -1.26 -4.92 116.67 108.49 1xsa s ASP 105 Ca 0.14 -1.91 0.22 0.00 -0.00 0.00 0.00 52.55 50.99 1xsa s ASP 105 Cb 0.11 -2.03 1.38 0.00 -0.00 0.00 0.00 42.92 42.38 1xsa s ASP 105 CO 0.27 -0.71 2.07 0.22 -0.00 0.00 0.00 175.17 177.03 1xsa h TYR 106 N 8.48 0.00 -0.54 4.23 5.03 -1.99 0.16 116.97 132.34 1xsa h TYR 106 Ca -0.22 0.00 -0.10 0.00 2.58 0.00 0.00 58.73 60.99 1xsa h TYR 106 Cb 1.07 0.00 -0.06 0.00 1.55 0.00 0.00 36.73 39.29 1xsa h TYR 106 CO 0.65 0.00 0.10 -0.25 -1.32 0.00 0.00 178.16 177.34 1xsa n ASP 107 N -4.37 4.65 -4.34 -2.11 8.00 -1.26 -5.02 116.55 112.10 1xsa n ASP 107 Ca 0.04 -3.14 -0.41 0.00 0.71 0.00 0.00 54.79 51.99 1xsa n ASP 107 Cb 0.37 -0.67 0.01 0.00 -0.02 0.00 0.00 41.12 40.81 1xsa n ASP 107 CO 0.00 0.00 0.00 0.55 -0.39 0.00 0.00 177.20 177.36 1xsa n VAL 108 N -0.13 0.89 -3.12 2.53 3.14 0.54 -4.83 118.33 117.35 1xsa n VAL 108 Ca 0.32 -0.50 -0.44 0.00 -2.96 0.00 0.00 64.34 60.76 1xsa n VAL 108 Cb 1.18 -0.18 -0.06 0.00 -1.06 0.00 0.00 33.84 33.73 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 -1.23 3.15 -0.86 1.45 2.56 -1.26 -4.98 118.70 117.53 1xsa s GLU 109 Ca 0.61 -0.80 -0.25 0.00 0.00 0.00 0.00 54.97 54.53 1xsa s GLU 109 Cb -0.58 -4.08 0.00 0.00 2.00 0.00 0.00 34.13 31.47 1xsa s GLU 109 CO 0.62 -1.23 1.64 0.42 -0.56 0.00 0.00 175.26 176.14 1xsa s ILE 110 N 2.77 3.64 -0.23 -3.70 -1.09 -1.26 -4.60 121.20 116.74 1xsa s ILE 110 Ca 0.17 -0.26 -0.20 0.00 -2.23 0.00 0.00 60.65 58.12 1xsa s ILE 110 Cb -0.18 -4.52 -0.02 0.00 -1.58 0.00 0.00 42.46 36.15 1xsa s ILE 110 CO 0.13 -1.45 0.61 -0.13 -1.23 0.00 0.00 174.94 172.87 1xsa s ARG 111 N 6.09 4.16 -0.49 2.79 0.52 0.74 -4.83 118.95 127.93 1xsa s ARG 111 Ca 0.55 0.55 -0.16 0.00 -0.52 0.00 0.00 55.73 56.15 1xsa s ARG 111 Cb -0.06 -3.61 0.08 0.00 0.52 0.00 0.00 34.95 31.88 1xsa s ARG 111 CO 0.03 -0.31 0.45 -0.51 0.02 0.00 0.00 175.30 174.97 1xsa s LEU 112 N 2.17 5.60 0.99 2.53 1.43 -1.24 0.30 118.68 130.45 1xsa s LEU 112 Ca 0.27 -1.33 -0.13 0.00 -1.03 0.00 0.00 54.13 51.91 1xsa s LEU 112 Cb -0.16 -2.23 0.18 0.00 0.03 0.00 0.00 46.19 44.02 1xsa s LEU 112 CO 0.09 -0.72 1.12 -0.44 0.23 0.00 0.00 176.35 176.63 1xsa s SER 113 N 2.77 2.75 -0.95 2.29 0.01 -1.23 -4.69 113.70 114.66 1xsa s SER 113 Ca 0.06 1.02 -0.22 0.00 1.31 0.00 0.00 55.95 58.11 1xsa s SER 113 Cb -0.24 -1.60 -0.25 0.00 0.21 0.00 0.00 66.02 64.14 1xsa s SER 113 CO 0.07 -3.03 2.38 1.57 0.41 0.00 0.00 173.24 174.64 1xsa n HIS 114 N -4.09 0.35 0.00 2.43 -0.00 -1.26 -3.00 115.22 109.65 1xsa n HIS 114 Ca 0.06 0.24 0.00 0.00 0.46 0.00 0.00 57.72 58.48 1xsa n HIS 114 Cb 0.58 -1.65 0.00 0.00 -0.12 0.00 0.00 29.99 28.80 1xsa n HIS 114 CO 0.00 0.00 0.00 0.39 0.46 0.00 0.00 176.34 177.19 1xsa n GLU 115 N 7.09 0.00 -4.91 1.57 1.02 -1.26 -5.07 120.64 119.08 1xsa n GLU 115 Ca 0.63 0.00 -0.30 0.00 -0.02 0.00 0.00 57.16 57.47 1xsa n GLU 115 Cb 0.06 0.00 -0.15 0.00 -0.02 0.00 0.00 31.44 31.34 1xsa n GLU 115 CO 0.00 0.00 0.00 -1.01 1.18 0.00 0.00 177.13 177.30 1xsa s HIS 116 N 0.00 2.35 -0.04 -0.32 3.76 -1.16 -4.18 115.29 115.71 1xsa s HIS 116 Ca 0.00 -0.40 0.05 0.00 -0.15 0.00 0.00 55.06 54.57 1xsa s HIS 116 Cb 0.00 -1.41 0.08 0.00 1.11 0.00 0.00 32.58 32.37 1xsa s HIS 116 CO 0.00 0.13 1.00 1.04 -0.85 0.00 0.00 174.74 176.06 1xsa n GLN 117 N 1.80 2.15 -3.77 1.40 6.02 -1.19 -4.59 117.38 119.20 1xsa n GLN 117 Ca -0.17 -1.71 -0.13 0.00 -0.01 0.00 0.00 57.00 54.98 1xsa n GLN 117 Cb 0.52 -1.08 -0.13 0.00 1.02 0.00 0.00 30.24 30.57 1xsa n GLN 117 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 1xsa s ALA 118 N -1.42 -0.48 -0.18 -1.58 0.00 -1.17 -4.97 121.76 111.95 1xsa s ALA 118 Ca 0.09 0.72 -0.15 0.00 0.00 0.00 0.00 51.96 52.62 1xsa s ALA 118 Cb 0.08 -0.44 0.05 0.00 0.00 0.00 0.00 23.12 22.81 1xsa s ALA 118 CO 0.01 -0.14 0.48 1.52 0.00 0.00 0.00 175.76 177.63 1xsa s TYR 119 N 0.62 -0.58 0.03 0.00 1.13 -1.26 -0.67 117.35 116.63 1xsa s TYR 119 Ca -0.04 1.34 -0.03 0.00 -1.41 0.00 0.00 57.07 56.93 1xsa s TYR 119 Cb -0.06 0.23 -0.02 0.00 -1.10 0.00 0.00 41.96 41.02 1xsa s TYR 119 CO -0.03 -0.29 0.03 1.03 -2.51 0.00 0.00 175.55 173.78 1xsa s ARG 120 N 0.62 0.50 -0.42 -3.49 0.52 -1.06 -4.98 118.95 110.64 1xsa s ARG 120 Ca -0.03 -0.79 -0.11 0.00 -0.52 0.00 0.00 55.73 54.29 1xsa s ARG 120 Cb -0.05 0.19 0.06 0.00 0.52 0.00 0.00 34.95 35.67 1xsa s ARG 120 CO -0.04 -0.11 0.27 -1.58 0.02 0.00 0.00 175.30 173.86 1xsa s TRP 121 N -2.46 3.29 0.38 -0.53 0.52 -1.26 -2.63 118.94 116.25 1xsa s TRP 121 Ca -0.06 -1.26 0.04 0.00 0.02 0.00 0.00 56.10 54.83 1xsa s TRP 121 Cb -0.02 -2.85 -0.04 0.00 -1.15 0.00 0.00 33.47 29.40 1xsa s TRP 121 CO -0.04 -0.78 0.08 -0.51 0.02 0.00 0.00 176.95 175.72 1xsa s LEU 122 N 1.50 2.11 0.88 2.99 1.43 0.21 -4.80 118.68 123.00 1xsa s LEU 122 Ca 0.03 -1.53 -0.12 0.00 -1.03 0.00 0.00 54.13 51.48 1xsa s LEU 122 Cb -0.22 -0.30 0.16 0.00 0.03 0.00 0.00 46.19 45.86 1xsa s LEU 122 CO 0.04 -0.77 1.22 -0.83 0.23 0.00 0.00 176.35 176.25 1xsa s GLY 123 N -3.57 1.75 0.14 -3.19 0.00 -1.26 0.44 107.32 101.62 1xsa s GLY 123 Ca 0.28 -1.23 -0.19 0.00 0.00 0.00 0.00 44.72 43.59 1xsa s GLY 123 CO 0.14 -0.55 1.69 -2.00 0.00 0.00 0.00 173.10 172.38 1xsa h LEU 124 N -1.29 -0.25 0.23 0.66 5.85 -1.95 0.30 115.31 118.86 1xsa h LEU 124 Ca -0.43 0.08 -0.00 0.00 0.84 0.00 0.00 57.88 58.37 1xsa h LEU 124 Cb 1.26 0.17 -0.01 0.00 0.37 0.00 0.00 40.66 42.44 1xsa h LEU 124 CO 0.43 -0.09 -0.19 1.05 -0.34 0.00 0.00 178.44 179.30 1xsa h GLU 125 N 0.01 -0.42 -0.52 1.25 4.11 -1.98 0.63 114.58 117.65 1xsa h GLU 125 Ca 0.14 0.03 -0.01 0.00 0.07 0.00 0.00 59.36 59.58 1xsa h GLU 125 Cb 0.20 0.10 -0.03 0.00 0.50 0.00 0.00 28.75 29.52 1xsa h GLU 125 CO -0.29 -0.28 0.27 1.49 0.07 0.00 0.00 179.01 180.28 1xsa h GLU 126 N -0.43 0.72 0.00 1.06 4.81 -1.85 0.35 114.58 119.23 1xsa h GLU 126 Ca -0.01 -0.08 -0.09 0.00 -0.13 0.00 0.00 59.36 59.06 1xsa h GLU 126 Cb 0.39 -0.15 -0.01 0.00 0.63 0.00 0.00 28.75 29.61 1xsa h GLU 126 CO -0.02 0.54 -0.41 0.00 -0.73 0.00 0.00 179.01 178.39 1xsa h ALA 127 N 1.57 1.22 -0.40 2.92 0.00 0.37 -2.83 119.26 122.12 1xsa h ALA 127 Ca 0.19 -0.37 -0.12 0.00 0.00 0.00 0.00 54.91 54.61 1xsa h ALA 127 Cb 0.04 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 17.76 1xsa h ALA 127 CO -0.03 0.51 -0.22 0.00 0.00 0.00 0.00 179.25 179.51 1xsa h GLN 129 N 0.67 0.40 -0.34 0.00 -0.00 -1.27 -0.82 115.11 113.76 1xsa h GLN 129 Ca 0.09 -0.14 -0.02 0.00 -0.00 0.00 0.00 58.65 58.58 1xsa h GLN 129 Cb 0.79 -0.03 -0.02 0.00 -0.00 0.00 0.00 27.48 28.22 1xsa h GLN 129 CO 0.06 0.61 0.14 -0.07 -0.00 0.00 0.00 178.83 179.58 1xsa h LEU 130 N 0.15 0.46 0.83 0.06 3.38 -1.49 -3.15 115.31 115.54 1xsa h LEU 130 Ca 0.06 -0.15 -0.04 0.00 0.09 0.00 0.00 57.88 57.83 1xsa h LEU 130 Cb 0.45 -0.12 0.01 0.00 0.09 0.00 0.00 40.66 41.09 1xsa h LEU 130 CO 0.02 0.49 -0.40 0.00 0.09 0.00 0.00 178.44 178.63 1xsa h ALA 131 N 0.99 -1.12 0.00 1.53 0.00 -1.11 -3.35 119.26 116.20 1xsa h ALA 131 Ca 0.11 -0.25 0.00 0.00 0.00 0.00 0.00 54.91 54.77 1xsa h ALA 131 Cb 0.16 0.43 0.00 0.00 0.00 0.00 0.00 17.79 18.39 1xsa h ALA 131 CO -0.01 -1.09 0.00 0.00 0.00 0.00 0.00 179.25 178.15 1xsa n GLN 132 N -5.55 0.00 -3.84 0.00 10.64 -0.32 -4.84 117.38 113.48 1xsa n GLN 132 Ca -0.15 0.00 -0.36 0.00 -1.83 0.00 0.00 57.00 54.66 1xsa n GLN 132 Cb 0.45 -3.45 -0.07 0.00 -0.86 0.00 0.00 30.24 26.31 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 -2.00 3.54 0.21 2.61 0.08 -1.26 -4.99 117.98 116.17 1xsa s PHE 133 Ca 0.00 0.46 -0.09 0.00 0.12 0.00 0.00 56.93 57.42 1xsa s PHE 133 Cb 0.00 -2.01 0.19 0.00 -0.57 0.00 0.00 43.02 40.63 1xsa s PHE 133 CO 0.00 0.59 1.87 -0.22 -0.10 0.00 0.00 175.22 177.36 1xsa h LYS 134 N 5.52 0.95 -0.18 0.44 3.64 -1.98 0.38 116.57 125.33 1xsa h LYS 134 Ca -0.51 -0.06 -0.04 0.00 -1.27 0.00 0.00 60.65 58.78 1xsa h LYS 134 Cb 1.20 -0.21 -0.01 0.00 -0.41 0.00 0.00 32.23 32.81 1xsa h LYS 134 CO 0.64 0.63 -0.05 0.93 -2.27 0.00 0.00 179.45 179.32 1xsa h GLU 135 N 0.98 0.36 -0.13 1.90 5.08 -1.94 0.14 114.58 120.96 1xsa h GLU 135 Ca 0.29 -0.14 -0.00 0.00 -1.00 0.00 0.00 59.36 58.51 1xsa h GLU 135 Cb -0.04 -0.02 -0.01 0.00 0.50 0.00 0.00 28.75 29.19 1xsa h GLU 135 CO -0.09 0.63 0.08 0.52 -1.00 0.00 0.00 179.01 179.15 1xsa h MET 136 N 0.07 0.18 -0.12 2.33 2.86 -1.88 3.41 114.93 121.79 1xsa h MET 136 Ca 0.05 -0.02 0.03 0.00 -2.06 0.00 0.00 59.70 57.70 1xsa h MET 136 Cb 0.50 -0.04 -0.03 0.00 0.06 0.00 0.00 31.60 32.09 1xsa h MET 136 CO 0.02 0.17 -0.07 -0.22 1.06 0.00 0.00 176.91 177.87 1xsa h LYS 137 N 0.15 -0.06 -0.27 1.72 3.64 -0.17 1.00 116.57 122.57 1xsa h LYS 137 Ca 0.05 0.00 -0.09 0.00 -1.27 0.00 0.00 60.65 59.34 1xsa h LYS 137 Cb 0.03 0.01 -0.01 0.00 -0.41 0.00 0.00 32.23 31.86 1xsa h LYS 137 CO -0.01 -0.04 -0.18 0.00 -2.27 0.00 0.00 179.45 176.95 1xsa h ALA 138 N 1.04 0.39 -0.78 5.00 0.00 -0.30 0.92 119.26 125.54 1xsa h ALA 138 Ca 0.07 -0.34 0.06 0.00 0.00 0.00 0.00 54.91 54.69 1xsa h ALA 138 Cb 0.16 -0.09 -0.06 0.00 0.00 0.00 0.00 17.79 17.81 1xsa h ALA 138 CO -0.16 0.31 0.47 0.00 0.00 0.00 0.00 179.25 179.87 1xsa h ALA 139 N 0.72 1.05 -0.21 0.00 0.00 0.69 2.80 119.26 124.32 1xsa h ALA 139 Ca 0.05 -0.00 -0.10 0.00 0.00 0.00 0.00 54.91 54.86 1xsa h ALA 139 Cb 0.71 -0.20 -0.00 0.00 0.00 0.00 0.00 17.79 18.31 1xsa h ALA 139 CO 0.05 0.19 -0.28 -0.07 0.00 0.00 0.00 179.25 179.14 1xsa h LEU 140 N 0.86 0.60 -0.17 0.00 3.38 0.13 0.25 115.31 120.36 1xsa h LEU 140 Ca 0.34 -0.51 -0.03 0.00 0.09 0.00 0.00 57.88 57.77 1xsa h LEU 140 Cb 0.16 -0.17 -0.01 0.00 0.09 0.00 0.00 40.66 40.73 1xsa h LEU 140 CO -0.17 0.99 -0.02 -0.61 0.09 0.00 0.00 178.44 178.73 1xsa h GLN 141 N 0.23 0.32 -0.32 1.13 4.15 0.20 -0.94 115.11 119.88 1xsa h GLN 141 Ca 0.02 -0.11 -0.04 0.00 0.77 0.00 0.00 58.65 59.30 1xsa h GLN 141 Cb 0.85 -0.02 -0.02 0.00 0.21 0.00 0.00 27.48 28.50 1xsa h GLN 141 CO 0.07 0.56 0.04 0.93 -1.93 0.00 0.00 178.83 178.50 1xsa h GLU 142 N 0.05 0.47 -0.60 1.69 4.39 0.49 -0.93 114.58 120.15 1xsa h GLU 142 Ca 0.05 -0.08 -0.04 0.00 0.34 0.00 0.00 59.36 59.63 1xsa h GLU 142 Cb 0.43 -0.08 -0.03 0.00 -0.10 0.00 0.00 28.75 28.97 1xsa h GLU 142 CO 0.01 0.47 0.23 0.78 -1.16 0.00 0.00 179.01 179.34 1xsa h GLY 143 N 0.73 0.96 1.51 -3.84 0.00 -0.54 -2.16 103.07 99.73 1xsa h GLY 143 Ca 0.11 -0.53 -0.08 0.00 0.00 0.00 0.00 47.33 46.83 1xsa h GLY 143 CO 0.00 0.49 -0.12 0.45 0.00 0.00 0.00 176.54 177.37 1xsa h HIS 144 N 0.83 0.64 -0.11 5.60 3.86 -0.27 -2.90 115.15 122.80 1xsa h HIS 144 Ca 0.20 -0.10 0.02 0.00 -1.16 0.00 0.00 60.37 59.32 1xsa h HIS 144 Cb 0.21 -0.17 -0.02 0.00 1.06 0.00 0.00 27.41 28.49 1xsa h HIS 144 CO 0.01 0.69 -0.00 0.37 0.86 0.00 0.00 177.93 179.85 1xsa h GLN 145 N 0.54 0.03 -0.40 2.45 4.15 -0.57 -2.37 115.11 118.94 1xsa h GLN 145 Ca 0.10 -0.00 0.00 0.00 0.77 0.00 0.00 58.65 59.52 1xsa h GLN 145 Cb 0.52 -0.01 -0.02 0.00 0.21 0.00 0.00 27.48 28.19 1xsa h GLN 145 CO 0.03 0.02 0.26 0.35 -1.93 0.00 0.00 178.83 177.57 1xsa h PHE 146 N 0.03 0.50 -0.97 3.99 3.04 -1.33 -2.12 116.94 120.09 1xsa h PHE 146 Ca 0.05 0.01 0.13 0.00 3.98 0.00 0.00 57.97 62.14 1xsa h PHE 146 Cb 0.06 -0.17 -0.08 0.00 2.56 0.00 0.00 35.95 38.32 1xsa h PHE 146 CO -0.14 0.32 0.62 -0.07 -2.02 0.00 0.00 178.31 177.01 1xsa h LEU 147 N 0.54 0.85 -1.81 0.59 3.38 -1.29 0.54 115.31 118.11 1xsa h LEU 147 Ca 0.15 0.05 0.29 0.00 0.09 0.00 0.00 57.88 58.46 1xsa h LEU 147 Cb -0.06 -0.12 -0.06 0.00 0.09 0.00 0.00 40.66 40.51 1xsa h LEU 147 CO -0.03 0.45 0.74 0.00 0.09 0.00 0.00 178.44 179.68 1xsa n SER 149 N -4.34 1.52 0.00 0.00 7.64 0.19 -4.30 113.62 114.33 1xsa n SER 149 Ca 0.23 -2.03 0.00 0.00 1.01 0.00 0.00 58.87 58.09 1xsa n SER 149 Cb 1.05 -0.21 0.00 0.00 -1.01 0.00 0.00 64.21 64.04 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 0.27 0.00 1.00 0.44 3.06 1.09 -4.91 119.36 120.31 1xsa n ILE 150 Ca 0.09 0.00 0.00 0.00 -2.50 0.00 0.00 62.75 60.34 1xsa n ILE 150 Cb 0.25 0.00 0.00 0.00 0.54 0.00 0.00 39.64 40.43 1xsa n ILE 150 CO 0.00 0.00 0.00 1.21 -2.50 0.00 0.00 176.55 175.26 1xsa n GLU 151 N 0.00 0.67 -0.25 9.51 2.13 -1.26 -3.51 120.64 127.93 1xsa n GLU 151 Ca 0.00 0.00 -0.05 0.00 0.66 0.00 0.00 57.16 57.77 1xsa n GLU 151 Cb 0.00 -1.17 0.11 0.00 0.27 0.00 0.00 31.44 30.65 1xsa n GLU 151 CO 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 177.13 176.72 1xsa h ALA 152 N 2.00 1.12 -0.02 4.31 0.00 -1.79 -3.51 119.26 121.35 1xsa h ALA 152 Ca 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 54.91 54.72 1xsa h ALA 152 Cb 0.17 -0.29 0.00 0.00 0.00 0.00 0.00 17.79 17.67 1xsa h ALA 152 CO 0.00 0.63 0.00 1.47 0.00 0.00 0.00 179.25 181.35