#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 4.55 0.42 1.61 0.04 -1.26 -5.04 135.00 135.32 1xsa s PRO 2 Ca 0.00 1.91 -0.01 0.00 0.04 0.00 0.00 61.00 62.94 1xsa s PRO 2 Cb 0.00 -3.14 -0.02 0.00 0.04 0.00 0.00 34.50 31.37 1xsa s PRO 2 CO 0.00 0.10 0.66 -0.51 0.04 0.00 0.00 177.00 177.29 1xsa s LEU 3 N -1.56 3.79 0.41 -3.56 1.02 -1.26 -4.94 118.68 112.57 1xsa s LEU 3 Ca 0.46 0.54 0.24 0.00 0.02 0.00 0.00 54.13 55.39 1xsa s LEU 3 Cb -0.34 -3.43 1.26 0.00 0.02 0.00 0.00 46.19 43.70 1xsa s LEU 3 CO 0.44 -0.50 1.69 1.23 0.02 0.00 0.00 176.35 179.22 1xsa h GLY 4 N 0.48 1.36 0.00 -3.19 0.00 -1.91 -3.46 103.07 96.35 1xsa h GLY 4 Ca -0.48 -0.16 0.00 0.00 0.00 0.00 0.00 47.33 46.69 1xsa h GLY 4 CO 0.60 -0.31 0.00 -1.14 0.00 0.00 0.00 176.54 175.69 1xsa n SER 5 N -4.71 0.29 -3.98 0.19 3.41 -1.26 -5.06 113.62 102.49 1xsa n SER 5 Ca 0.32 0.00 -0.30 0.00 -0.26 0.00 0.00 58.87 58.63 1xsa n SER 5 Cb 1.16 0.00 0.25 0.00 -0.26 0.00 0.00 64.21 65.36 1xsa n SER 5 CO 0.00 0.00 0.00 -0.04 -0.16 0.00 0.00 175.04 174.84 1xsa s MET 6 N 4.86 -1.49 -0.29 4.33 1.00 -1.26 -4.93 119.30 121.51 1xsa s MET 6 Ca 0.00 0.28 -0.22 0.00 0.00 0.00 0.00 55.69 55.74 1xsa s MET 6 Cb 0.00 -1.53 -0.01 0.00 0.00 0.00 0.00 34.83 33.29 1xsa s MET 6 CO 0.00 -3.97 0.74 0.00 0.00 0.00 0.00 175.02 171.79 1xsa s ALA 7 N -2.64 3.56 0.00 3.03 0.00 -1.26 -4.92 121.76 119.53 1xsa s ALA 7 Ca 0.69 -0.43 0.00 0.00 0.00 0.00 0.00 51.96 52.22 1xsa s ALA 7 Cb -0.16 -3.22 0.00 0.00 0.00 0.00 0.00 23.12 19.74 1xsa s ALA 7 CO 0.59 -1.08 0.00 1.28 0.00 0.00 0.00 175.76 176.55 1xsa n LEU 8 N 6.04 0.11 -4.11 0.00 4.77 -1.26 -4.84 117.00 117.71 1xsa n LEU 8 Ca 0.02 0.03 -0.33 0.00 -0.03 0.00 0.00 56.01 55.70 1xsa n LEU 8 Cb 0.48 -0.30 -0.15 0.00 -2.33 0.00 0.00 43.42 41.12 1xsa n LEU 8 CO 0.48 -0.30 -0.47 0.00 -1.33 0.00 0.00 177.39 175.76 1xsa s ARG 9 N -0.61 2.57 0.35 3.23 1.70 -1.26 -1.21 118.95 123.73 1xsa s ARG 9 Ca 0.00 -1.13 0.07 0.00 -0.47 0.00 0.00 55.73 54.21 1xsa s ARG 9 Cb 0.00 -2.81 -0.02 0.00 -0.57 0.00 0.00 34.95 31.55 1xsa s ARG 9 CO 0.00 -0.43 0.34 0.00 -1.08 0.00 0.00 175.30 174.13 1xsa s ALA 10 N 1.20 3.94 -0.06 7.88 0.00 1.07 -3.44 121.76 132.35 1xsa s ALA 10 Ca -0.03 -1.67 0.01 0.00 0.00 0.00 0.00 51.96 50.27 1xsa s ALA 10 Cb -0.17 -1.22 0.02 0.00 0.00 0.00 0.00 23.12 21.75 1xsa s ALA 10 CO -0.07 -0.04 -0.06 0.00 0.00 0.00 0.00 175.76 175.59 1xsa s GLY 12 N 1.14 2.15 -0.21 0.00 0.00 1.52 -3.21 107.32 108.70 1xsa s GLY 12 Ca -0.07 -1.78 0.01 0.00 0.00 0.00 0.00 44.72 42.87 1xsa s GLY 12 CO -0.01 -1.74 -0.08 -2.27 0.00 0.00 0.00 173.10 168.99 1xsa s LEU 13 N -4.21 2.42 -0.62 0.66 0.20 -0.56 -2.82 118.68 113.75 1xsa s LEU 13 Ca 0.47 -1.01 -0.27 0.00 0.69 0.00 0.00 54.13 54.02 1xsa s LEU 13 Cb -0.03 -1.22 -0.02 0.00 -0.43 0.00 0.00 46.19 44.49 1xsa s LEU 13 CO 0.28 -0.18 1.80 -0.63 -0.29 0.00 0.00 176.35 177.33 1xsa s ILE 14 N 1.39 3.39 -0.04 6.68 -1.09 0.38 -4.44 121.20 127.46 1xsa s ILE 14 Ca -0.03 0.23 -0.14 0.00 -2.23 0.00 0.00 60.65 58.48 1xsa s ILE 14 Cb -0.17 -4.03 -0.05 0.00 -1.58 0.00 0.00 42.46 36.62 1xsa s ILE 14 CO -0.07 -1.00 0.37 -0.63 -1.23 0.00 0.00 174.94 172.38 1xsa s ILE 15 N 8.72 5.13 0.04 2.92 1.01 -1.26 -0.37 121.20 137.38 1xsa s ILE 15 Ca 0.64 0.74 -0.22 0.00 0.00 0.00 0.00 60.65 61.81 1xsa s ILE 15 Cb -0.12 -3.67 0.05 0.00 0.01 0.00 0.00 42.46 38.72 1xsa s ILE 15 CO 0.20 0.54 0.51 0.72 0.00 0.00 0.00 174.94 176.91 1xsa s PHE 16 N -0.75 -0.41 -0.05 3.97 -0.12 -0.42 -2.01 117.98 118.19 1xsa s PHE 16 Ca 0.22 0.47 0.03 0.00 -0.05 0.00 0.00 56.93 57.61 1xsa s PHE 16 Cb -0.16 0.32 0.00 0.00 -0.63 0.00 0.00 43.02 42.55 1xsa s PHE 16 CO 0.11 -0.62 -0.16 0.50 -0.05 0.00 0.00 175.22 175.01 1xsa s ARG 17 N -2.30 1.79 -0.11 1.99 6.06 -0.62 -2.94 118.95 122.82 1xsa s ARG 17 Ca -0.06 -0.55 -0.05 0.00 -2.50 0.00 0.00 55.73 52.57 1xsa s ARG 17 Cb -0.01 -1.51 -0.04 0.00 0.06 0.00 0.00 34.95 33.45 1xsa s ARG 17 CO -0.01 0.16 0.10 -0.98 -2.50 0.00 0.00 175.30 172.07 1xsa s ARG 18 N 0.27 3.30 0.77 5.12 1.70 -1.25 -1.16 118.95 127.69 1xsa s ARG 18 Ca -0.08 -0.22 -0.07 0.00 -0.47 0.00 0.00 55.73 54.89 1xsa s ARG 18 Cb -0.13 -3.07 0.16 0.00 -0.57 0.00 0.00 34.95 31.35 1xsa s ARG 18 CO 0.03 0.75 1.05 0.00 -1.08 0.00 0.00 175.30 176.05 1xsa h LEU 20 N 0.00 0.42 -7.14 0.00 -0.00 -1.99 -3.46 115.31 103.13 1xsa h LEU 20 Ca -0.34 -0.05 0.05 0.00 -0.00 0.00 0.00 57.88 57.54 1xsa h LEU 20 Cb 1.11 -0.11 -0.12 0.00 -0.00 0.00 0.00 40.66 41.54 1xsa h LEU 20 CO 0.31 0.43 0.34 -0.51 -0.00 0.00 0.00 178.44 179.00 1xsa s ILE 21 N -5.12 0.00 0.42 0.15 1.10 -1.26 -5.08 121.20 111.41 1xsa s ILE 21 Ca -0.07 -0.14 -0.25 0.00 -0.51 0.00 0.00 60.65 59.67 1xsa s ILE 21 Cb 0.16 -1.17 -0.08 0.00 0.15 0.00 0.00 42.46 41.52 1xsa s ILE 21 CO 0.74 0.00 1.24 -2.84 -2.11 0.00 0.00 174.94 171.97 1xsa s PRO 22 N -3.50 3.90 -0.17 3.50 0.02 -1.26 -4.10 135.00 133.39 1xsa s PRO 22 Ca 0.04 2.00 0.01 0.00 0.02 0.00 0.00 61.00 63.07 1xsa s PRO 22 Cb -0.01 -2.64 -0.11 0.00 0.02 0.00 0.00 34.50 31.76 1xsa s PRO 22 CO -0.09 -0.50 -0.15 1.63 -0.33 0.00 0.00 177.00 177.56 1xsa n LYS 23 N -0.07 0.42 0.00 5.54 5.02 -1.26 -4.78 118.16 123.03 1xsa n LYS 23 Ca 0.05 0.10 0.00 0.00 -2.02 0.00 0.00 58.31 56.44 1xsa n LYS 23 Cb 0.45 -1.33 0.00 0.00 -0.02 0.00 0.00 35.03 34.13 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 -3.02 0.00 0.77 -0.18 3.14 -1.26 -4.87 118.33 112.91 1xsa n VAL 24 Ca -0.30 0.00 0.09 0.00 -2.96 0.00 0.00 64.34 61.17 1xsa n VAL 24 Cb 0.82 0.00 0.07 0.00 -1.06 0.00 0.00 33.84 33.67 1xsa n VAL 24 CO 0.00 0.00 0.00 -0.90 -6.46 0.00 0.00 176.83 169.47 1xsa n ASP 25 N 0.00 2.44 -0.11 6.55 5.68 -1.26 -4.35 116.55 125.49 1xsa n ASP 25 Ca 0.00 -1.72 -0.14 0.00 -0.50 0.00 0.00 54.79 52.43 1xsa n ASP 25 Cb 0.00 0.06 -0.14 0.00 -1.14 0.00 0.00 41.12 39.90 1xsa n ASP 25 CO 0.00 0.00 0.00 -3.20 -1.33 0.00 0.00 177.20 172.67 1xsa n ASN 26 N 0.89 1.10 -1.86 -1.12 5.15 -1.26 -4.60 115.26 113.57 1xsa n ASN 26 Ca 0.10 -0.07 -0.19 0.00 -0.60 0.00 0.00 54.58 53.82 1xsa n ASN 26 Cb 0.45 0.25 -0.04 0.00 -0.53 0.00 0.00 39.78 39.90 1xsa n ASN 26 CO 0.00 0.00 0.00 0.59 1.40 0.00 0.00 177.26 179.25 1xsa n ASN 27 N -3.01 -5.42 0.00 1.20 5.03 -1.26 -2.34 115.26 109.45 1xsa n ASN 27 Ca -0.39 0.20 0.00 0.00 0.87 0.00 0.00 54.58 55.26 1xsa n ASN 27 Cb 1.06 -4.53 0.00 0.00 -1.02 0.00 0.00 39.78 35.29 1xsa n ASN 27 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.26 175.43 1xsa n ALA 28 N -0.44 0.00 -2.63 5.41 0.00 -1.26 -4.68 120.51 116.91 1xsa n ALA 28 Ca -0.21 0.00 -0.32 0.00 0.00 0.00 0.00 53.44 52.91 1xsa n ALA 28 Cb 0.65 -0.02 -0.16 0.00 0.00 0.00 0.00 19.45 19.93 1xsa n ALA 28 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 177.50 177.92 1xsa s ILE 29 N -0.20 2.26 0.14 0.00 1.01 -0.99 0.40 121.20 123.82 1xsa s ILE 29 Ca 0.00 -1.00 0.06 0.00 0.00 0.00 0.00 60.65 59.70 1xsa s ILE 29 Cb 0.00 -1.83 -0.04 0.00 0.01 0.00 0.00 42.46 40.60 1xsa s ILE 29 CO 0.00 0.57 -0.13 -1.61 0.00 0.00 0.00 174.94 173.77 1xsa s GLU 30 N -0.31 1.07 0.00 2.79 2.02 -0.31 -4.48 118.70 119.48 1xsa s GLU 30 Ca 0.01 -1.34 0.03 0.00 0.02 0.00 0.00 54.97 53.68 1xsa s GLU 30 Cb -0.13 -0.84 -0.03 0.00 0.10 0.00 0.00 34.13 33.23 1xsa s GLU 30 CO 0.02 0.14 -0.05 -0.06 0.02 0.00 0.00 175.26 175.34 1xsa s PHE 31 N -2.60 2.94 -0.43 1.61 0.08 0.99 -1.58 117.98 118.98 1xsa s PHE 31 Ca 0.13 -0.01 -0.12 0.00 0.12 0.00 0.00 56.93 57.05 1xsa s PHE 31 Cb -0.02 -1.63 0.06 0.00 -0.57 0.00 0.00 43.02 40.86 1xsa s PHE 31 CO 0.03 0.40 0.30 -1.17 -0.10 0.00 0.00 175.22 174.67 1xsa s LEU 32 N -1.44 5.24 0.30 -0.37 2.96 -0.85 -1.19 118.68 123.33 1xsa s LEU 32 Ca 0.18 -1.29 0.07 0.00 -0.22 0.00 0.00 54.13 52.87 1xsa s LEU 32 Cb -0.11 -2.08 -0.03 0.00 0.50 0.00 0.00 46.19 44.47 1xsa s LEU 32 CO 0.08 -0.54 0.23 -0.76 -1.32 0.00 0.00 176.35 174.04 1xsa s LEU 33 N 1.55 3.65 -0.03 -0.68 1.43 -1.10 -4.61 118.68 118.90 1xsa s LEU 33 Ca 0.03 -0.41 0.05 0.00 -1.03 0.00 0.00 54.13 52.77 1xsa s LEU 33 Cb -0.22 -2.22 -0.01 0.00 0.03 0.00 0.00 46.19 43.77 1xsa s LEU 33 CO 0.05 -0.20 -0.17 -0.76 0.23 0.00 0.00 176.35 175.51 1xsa s LEU 34 N -3.91 1.97 -0.37 1.79 1.43 0.28 -2.51 118.68 117.35 1xsa s LEU 34 Ca 0.37 -0.33 -0.12 0.00 -1.03 0.00 0.00 54.13 53.01 1xsa s LEU 34 Cb -0.07 -0.92 0.01 0.00 0.03 0.00 0.00 46.19 45.25 1xsa s LEU 34 CO 0.25 0.18 0.24 -1.58 0.23 0.00 0.00 176.35 175.67 1xsa s GLN 35 N -0.19 3.04 -0.04 1.70 0.74 -0.11 0.68 119.66 125.48 1xsa s GLN 35 Ca 0.02 -0.95 -0.30 0.00 0.05 0.00 0.00 55.36 54.18 1xsa s GLN 35 Cb -0.09 -3.81 -0.04 0.00 1.10 0.00 0.00 33.01 30.17 1xsa s GLN 35 CO 0.01 -0.65 1.31 0.00 -0.55 0.00 0.00 175.29 175.41 1xsa s ALA 36 N 1.63 3.55 -1.48 1.58 0.00 -0.95 -3.12 121.76 122.98 1xsa s ALA 36 Ca 0.04 0.73 0.27 0.00 0.00 0.00 0.00 51.96 53.01 1xsa s ALA 36 Cb -0.19 -3.57 0.93 0.00 0.00 0.00 0.00 23.12 20.29 1xsa s ALA 36 CO 0.08 -0.89 1.68 0.45 0.00 0.00 0.00 175.76 177.08 1xsa n SER 37 N 5.47 0.60 0.00 0.00 2.88 -1.25 -3.42 113.62 117.91 1xsa n SER 37 Ca 0.12 -0.50 0.00 0.00 -1.33 0.00 0.00 58.87 57.17 1xsa n SER 37 Cb 0.45 0.02 0.00 0.00 -0.75 0.00 0.00 64.21 63.93 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 -1.03 0.00 -0.06 -3.46 10.43 -1.26 -4.29 116.55 116.88 1xsa n ASP 38 Ca 0.11 0.17 -0.09 0.00 2.57 0.00 0.00 54.79 57.56 1xsa n ASP 38 Cb 0.32 0.00 -0.06 0.00 1.84 0.00 0.00 41.12 43.22 1xsa n ASP 38 CO 0.00 0.00 0.00 1.23 -1.07 0.00 0.00 177.20 177.36 1xsa h GLY 39 N 0.00 -1.34 0.00 0.44 0.00 -1.93 -3.47 103.07 96.77 1xsa h GLY 39 Ca 0.00 0.73 0.00 0.00 0.00 0.00 0.00 47.33 48.06 1xsa h GLY 39 CO 0.00 -0.36 0.00 0.29 0.00 0.00 0.00 176.54 176.47 1xsa n ILE 40 N -4.32 0.00 -2.39 2.60 -6.64 -1.24 -5.04 119.36 102.33 1xsa n ILE 40 Ca -0.03 0.00 0.03 0.00 -1.77 0.00 0.00 62.75 60.99 1xsa n ILE 40 Cb 0.22 0.00 0.02 0.00 -1.44 0.00 0.00 39.64 38.44 1xsa n ILE 40 CO 0.00 0.00 0.00 1.41 -1.77 0.00 0.00 176.55 176.19 1xsa n HIS 41 N 0.00 0.00 -2.11 4.28 8.25 -1.22 -3.78 115.22 120.65 1xsa n HIS 41 Ca 0.00 -0.43 -0.36 0.00 -0.26 0.00 0.00 57.72 56.67 1xsa n HIS 41 Cb 0.00 -0.13 0.02 0.00 1.12 0.00 0.00 29.99 31.00 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 -0.07 2.51 -0.10 4.41 -3.43 -1.26 -4.72 115.29 112.64 1xsa s HIS 42 Ca 0.28 1.52 -0.06 0.00 -0.80 0.00 0.00 55.06 56.00 1xsa s HIS 42 Cb 0.32 -3.42 -0.04 0.00 -1.43 0.00 0.00 32.58 28.01 1xsa s HIS 42 CO -0.14 -1.98 0.14 -1.58 -2.00 0.00 0.00 174.74 169.19 1xsa s TRP 43 N -1.64 3.57 -0.20 0.38 0.52 -1.25 -2.23 118.94 118.09 1xsa s TRP 43 Ca 0.75 0.48 -0.28 0.00 0.02 0.00 0.00 56.10 57.07 1xsa s TRP 43 Cb -0.28 -1.91 0.12 0.00 -1.15 0.00 0.00 33.47 30.25 1xsa s TRP 43 CO 0.32 0.71 1.00 -0.08 0.02 0.00 0.00 176.95 178.92 1xsa s THR 44 N -1.08 0.00 0.75 2.01 -1.32 0.22 -4.50 115.64 111.72 1xsa s THR 44 Ca 0.17 0.00 -0.11 0.00 -1.21 0.00 0.00 61.69 60.54 1xsa s THR 44 Cb -0.12 -1.00 0.04 0.00 -1.51 0.00 0.00 72.50 69.91 1xsa s THR 44 CO 0.07 0.00 1.09 -2.16 -2.21 0.00 0.00 174.62 171.41 1xsa s PRO 45 N -0.64 2.47 -0.07 7.08 0.04 -1.26 0.98 135.00 143.61 1xsa s PRO 45 Ca -0.00 0.62 -0.38 0.00 0.04 0.00 0.00 61.00 61.28 1xsa s PRO 45 Cb -0.02 -1.96 -0.16 0.00 0.04 0.00 0.00 34.50 32.40 1xsa s PRO 45 CO -0.01 -1.34 1.55 -2.30 0.04 0.00 0.00 177.00 174.93 1xsa n PRO 46 N -3.24 1.25 -3.58 0.56 -0.02 -1.26 -4.81 135.00 123.91 1xsa n PRO 46 Ca 0.07 0.46 -0.14 0.00 -2.02 0.00 0.00 63.50 61.86 1xsa n PRO 46 Cb 0.56 -2.13 -0.06 0.00 -0.02 0.00 0.00 33.50 31.85 1xsa n PRO 46 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 1xsa s LYS 47 N 1.94 0.83 0.16 -0.52 2.20 -1.26 -1.50 119.74 121.59 1xsa s LYS 47 Ca 0.90 0.48 -0.06 0.00 -0.36 0.00 0.00 55.97 56.93 1xsa s LYS 47 Cb -0.97 0.40 -0.02 0.00 -1.51 0.00 0.00 37.83 35.72 1xsa s LYS 47 CO 0.54 -0.20 0.20 0.20 -0.36 0.00 0.00 175.35 175.73 1xsa s GLY 48 N -0.56 0.72 0.71 5.54 0.00 -1.20 -4.88 107.32 107.66 1xsa s GLY 48 Ca -0.04 -1.14 -0.09 0.00 0.00 0.00 0.00 44.72 43.44 1xsa s GLY 48 CO 0.04 -1.05 1.06 -1.58 0.00 0.00 0.00 173.10 171.57 1xsa s HIS 49 N -4.01 3.09 -0.15 1.90 2.46 -1.26 -2.33 115.29 114.99 1xsa s HIS 49 Ca 0.21 0.72 -0.17 0.00 0.47 0.00 0.00 55.06 56.29 1xsa s HIS 49 Cb 0.05 -3.16 -0.04 0.00 -0.13 0.00 0.00 32.58 29.29 1xsa s HIS 49 CO 0.02 -1.35 0.44 0.54 -2.47 0.00 0.00 174.74 171.92 1xsa s VAL 50 N -3.32 5.20 0.21 0.89 0.11 -1.22 -4.84 120.40 117.42 1xsa s VAL 50 Ca 0.59 0.85 -0.07 0.00 -2.93 0.00 0.00 61.98 60.42 1xsa s VAL 50 Cb -0.11 -3.78 -0.06 0.00 -1.53 0.00 0.00 36.38 30.90 1xsa s VAL 50 CO 0.48 0.31 0.48 -1.61 -3.33 0.00 0.00 175.10 171.43 1xsa s GLU 51 N 0.82 3.70 0.00 1.54 2.02 -1.26 -4.64 118.70 120.88 1xsa s GLU 51 Ca 0.23 0.08 0.00 0.00 0.02 0.00 0.00 54.97 55.30 1xsa s GLU 51 Cb -0.15 -2.72 0.00 0.00 0.10 0.00 0.00 34.13 31.36 1xsa s GLU 51 CO 0.09 0.35 0.18 -0.35 0.02 0.00 0.00 175.26 175.55 1xsa n PRO 52 N -0.22 0.00 -2.66 0.39 -0.04 -1.26 -1.31 135.00 129.90 1xsa n PRO 52 Ca -0.01 0.00 -0.09 0.00 -0.04 0.00 0.00 63.50 63.36 1xsa n PRO 52 Cb 0.52 -1.27 0.03 0.00 -0.04 0.00 0.00 33.50 32.74 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 -0.60 1.80 0.00 0.55 0.00 -1.26 -5.09 105.19 100.59 1xsa n GLY 53 Ca 0.00 -1.36 0.00 0.00 0.00 0.00 0.00 46.02 44.66 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 -0.13 0.00 -4.34 1.61 -0.58 -0.43 -5.15 120.64 111.63 1xsa n GLU 54 Ca 0.11 0.00 -0.20 0.00 -0.42 0.00 0.00 57.16 56.65 1xsa n GLU 54 Cb 0.81 0.00 -0.08 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 0.68 1.77 -0.02 1.62 3.68 -1.26 -4.94 116.67 118.21 1xsa s ASP 55 Ca 0.00 -1.68 -0.06 0.00 2.13 0.00 0.00 52.55 52.94 1xsa s ASP 55 Cb 0.00 0.51 -0.04 0.00 -1.45 0.00 0.00 42.92 41.94 1xsa s ASP 55 CO 0.00 -0.99 0.47 0.44 0.13 0.00 0.00 175.17 175.22 1xsa h ASP 56 N 2.11 -0.19 -0.40 -0.34 3.32 -1.98 -2.20 116.42 116.74 1xsa h ASP 56 Ca -0.30 0.01 -0.07 0.00 0.02 0.00 0.00 57.03 56.69 1xsa h ASP 56 Cb 1.25 0.05 -0.01 0.00 0.22 0.00 0.00 39.33 40.83 1xsa h ASP 56 CO 0.45 0.00 -0.03 0.25 -1.72 0.00 0.00 179.24 178.19 1xsa h LEU 57 N -0.51 0.71 -1.49 1.55 5.85 -1.97 -1.76 115.31 117.70 1xsa h LEU 57 Ca -0.02 -0.33 0.18 0.00 0.84 0.00 0.00 57.88 58.55 1xsa h LEU 57 Cb 0.18 -0.19 -0.06 0.00 0.37 0.00 0.00 40.66 40.95 1xsa h LEU 57 CO 0.04 0.87 0.57 -0.33 -0.34 0.00 0.00 178.44 179.25 1xsa h GLU 58 N 0.54 0.44 -0.44 1.25 4.39 -1.98 0.85 114.58 119.62 1xsa h GLU 58 Ca 0.11 -0.03 -0.07 0.00 0.34 0.00 0.00 59.36 59.71 1xsa h GLU 58 Cb 0.52 -0.10 -0.02 0.00 -0.10 0.00 0.00 28.75 29.06 1xsa h GLU 58 CO 0.03 0.29 -0.01 1.15 -1.16 0.00 0.00 179.01 179.31 1xsa h THR 59 N 0.45 1.26 -0.39 1.13 2.02 -0.68 1.86 112.91 118.57 1xsa h THR 59 Ca 0.45 -1.05 -0.04 0.00 0.77 0.00 0.00 66.41 66.54 1xsa h THR 59 Cb 1.04 1.06 -0.02 0.00 -1.74 0.00 0.00 68.15 68.49 1xsa h THR 59 CO -0.17 0.36 0.09 0.00 0.37 0.00 0.00 175.52 176.18 1xsa h ALA 60 N 0.90 0.51 -0.37 6.16 0.00 0.84 0.18 119.26 127.48 1xsa h ALA 60 Ca 0.13 -0.19 -0.06 0.00 0.00 0.00 0.00 54.91 54.78 1xsa h ALA 60 Cb 0.50 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 18.13 1xsa h ALA 60 CO 0.02 0.18 -0.03 -0.07 0.00 0.00 0.00 179.25 179.36 1xsa h LEU 61 N 0.48 0.58 0.07 0.00 3.38 0.70 0.40 115.31 120.91 1xsa h LEU 61 Ca 0.12 -0.13 -0.00 0.00 0.09 0.00 0.00 57.88 57.96 1xsa h LEU 61 Cb 0.31 -0.15 0.00 0.00 0.09 0.00 0.00 40.66 40.90 1xsa h LEU 61 CO 0.00 0.67 -0.03 -0.09 0.09 0.00 0.00 178.44 179.08 1xsa h ARG 62 N 0.57 -0.09 0.00 1.13 2.43 0.39 -2.42 114.38 116.39 1xsa h ARG 62 Ca 0.12 0.01 -0.09 0.00 -0.81 0.00 0.00 59.98 59.20 1xsa h ARG 62 Cb 0.41 0.02 -0.01 0.00 -0.42 0.00 0.00 29.97 29.97 1xsa h ARG 62 CO 0.02 0.03 -0.44 0.00 -1.51 0.00 0.00 179.97 178.06 1xsa h ALA 63 N 0.74 1.02 -0.39 2.80 0.00 -0.38 -2.06 119.26 121.00 1xsa h ALA 63 Ca -0.01 -0.40 0.07 0.00 0.00 0.00 0.00 54.91 54.57 1xsa h ALA 63 Cb 0.16 -0.07 -0.06 0.00 0.00 0.00 0.00 17.79 17.81 1xsa h ALA 63 CO 0.02 0.55 -0.01 1.15 0.00 0.00 0.00 179.25 180.96 1xsa h THR 64 N 0.00 0.70 0.05 0.00 2.02 0.28 1.50 112.91 117.45 1xsa h THR 64 Ca -0.00 -0.03 -0.27 0.00 0.77 0.00 0.00 66.41 66.88 1xsa h THR 64 Cb 0.93 0.60 0.02 0.00 -1.74 0.00 0.00 68.15 67.96 1xsa h THR 64 CO 0.06 0.02 -1.07 1.56 0.37 0.00 0.00 175.52 176.46 1xsa h GLN 65 N 0.09 0.64 -0.14 6.66 4.20 -0.75 -2.47 115.11 123.35 1xsa h GLN 65 Ca 0.19 -0.75 -0.06 0.00 0.06 0.00 0.00 58.65 58.09 1xsa h GLN 65 Cb 0.27 0.23 -0.00 0.00 0.30 0.00 0.00 27.48 28.28 1xsa h GLN 65 CO -0.33 1.33 -0.14 0.93 -0.67 0.00 0.00 178.83 179.94 1xsa h GLU 66 N 0.29 0.34 -0.02 1.46 5.08 -0.75 1.68 114.58 122.67 1xsa h GLU 66 Ca -0.15 -0.18 -0.24 0.00 -1.00 0.00 0.00 59.36 57.79 1xsa h GLU 66 Cb 1.74 0.01 0.01 0.00 0.50 0.00 0.00 28.75 31.01 1xsa h GLU 66 CO 0.21 0.74 -0.97 0.93 -1.00 0.00 0.00 179.01 178.92 1xsa h GLU 67 N -0.03 0.59 0.00 2.33 3.07 0.20 -2.91 114.58 117.82 1xsa h GLU 67 Ca 0.02 -0.61 -0.00 0.00 -0.50 0.00 0.00 59.36 58.26 1xsa h GLU 67 Cb 0.68 0.17 -0.00 0.00 -0.84 0.00 0.00 28.75 28.75 1xsa h GLU 67 CO 0.04 1.22 -1.35 0.00 -1.40 0.00 0.00 179.01 177.52 1xsa n ALA 68 N -2.60 2.26 -0.28 3.43 0.00 -0.96 -4.36 120.51 118.00 1xsa n ALA 68 Ca -0.09 -0.19 0.00 0.00 0.00 0.00 0.00 53.44 53.16 1xsa n ALA 68 Cb 0.84 -0.25 0.00 0.00 0.00 0.00 0.00 19.45 20.05 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 2.09 0.76 3.64 0.00 0.00 0.57 0.39 105.19 112.64 1xsa n GLY 69 Ca -0.02 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.61 1xsa n GLY 69 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1xsa s ILE 70 N -2.26 5.14 0.56 -0.61 1.01 -1.02 -4.31 121.20 119.71 1xsa s ILE 70 Ca 0.00 0.76 -0.06 0.00 0.00 0.00 0.00 60.65 61.35 1xsa s ILE 70 Cb 0.00 -3.77 -0.01 0.00 0.01 0.00 0.00 42.46 38.70 1xsa s ILE 70 CO 0.00 0.17 0.88 -1.83 0.00 0.00 0.00 174.94 174.16 1xsa s GLU 71 N 1.84 3.15 0.51 2.79 -1.05 -1.26 -0.92 118.70 123.76 1xsa s GLU 71 Ca 0.19 0.11 0.29 0.00 -0.15 0.00 0.00 54.97 55.41 1xsa s GLU 71 Cb -0.15 -2.29 1.36 0.00 -0.44 0.00 0.00 34.13 32.61 1xsa s GLU 71 CO 0.09 -0.55 2.01 0.00 0.95 0.00 0.00 175.26 177.76 1xsa h ALA 72 N -0.07 1.14 -0.70 -0.84 0.00 -1.88 -2.71 119.26 114.20 1xsa h ALA 72 Ca -0.46 -0.11 0.16 0.00 0.00 0.00 0.00 54.91 54.50 1xsa h ALA 72 Cb 1.24 -0.02 -0.04 0.00 0.00 0.00 0.00 17.79 18.97 1xsa h ALA 72 CO 0.61 0.16 0.48 0.78 0.00 0.00 0.00 179.25 181.27 1xsa h GLY 73 N 1.32 0.46 -1.92 0.00 0.00 -2.00 0.22 103.07 101.15 1xsa h GLY 73 Ca -0.00 -0.12 0.00 0.00 0.00 0.00 0.00 47.33 47.21 1xsa h GLY 73 CO 0.02 0.04 0.00 0.61 0.00 0.00 0.00 176.54 177.20 1xsa n GLN 74 N -4.44 2.22 -4.57 4.80 10.64 -1.03 -4.92 117.38 120.08 1xsa n GLN 74 Ca 0.13 -1.95 -0.31 0.00 -1.83 0.00 0.00 57.00 53.05 1xsa n GLN 74 Cb 0.58 -1.45 -0.12 0.00 -0.86 0.00 0.00 30.24 28.40 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 -1.77 2.81 -0.16 2.61 1.43 0.76 -2.39 118.68 121.97 1xsa s LEU 75 Ca 0.29 -0.33 0.01 0.00 -1.03 0.00 0.00 54.13 53.07 1xsa s LEU 75 Cb 0.20 -1.63 0.01 0.00 0.03 0.00 0.00 46.19 44.79 1xsa s LEU 75 CO 0.29 0.26 -0.19 0.28 0.23 0.00 0.00 176.35 177.22 1xsa s THR 76 N -0.96 2.28 -0.56 5.49 -1.32 -0.83 -4.83 115.64 114.91 1xsa s THR 76 Ca 0.16 -0.89 -0.28 0.00 -1.21 0.00 0.00 61.69 59.47 1xsa s THR 76 Cb -0.11 -1.94 0.03 0.00 -1.51 0.00 0.00 72.50 68.97 1xsa s THR 76 CO 0.06 0.53 1.15 -0.63 -2.21 0.00 0.00 174.62 173.52 1xsa s ILE 77 N 0.94 4.10 0.51 5.08 -1.09 -1.26 -1.94 121.20 127.54 1xsa s ILE 77 Ca -0.04 0.87 0.15 0.00 -2.23 0.00 0.00 60.65 59.41 1xsa s ILE 77 Cb -0.15 -4.68 0.27 0.00 -1.58 0.00 0.00 42.46 36.32 1xsa s ILE 77 CO -0.04 -1.25 2.14 0.40 -1.23 0.00 0.00 174.94 174.96 1xsa h ILE 78 N 6.15 1.01 0.00 2.92 5.03 -1.76 -3.46 117.51 127.40 1xsa h ILE 78 Ca -0.25 -0.01 0.00 0.00 -0.12 0.00 0.00 64.86 64.48 1xsa h ILE 78 Cb 1.06 0.96 0.00 0.00 -3.03 0.00 0.00 36.82 35.81 1xsa h ILE 78 CO 1.16 0.01 0.00 -0.62 -0.68 0.00 0.00 178.15 178.02 1xsa n GLU 79 N -4.53 0.00 0.00 2.37 1.02 -1.23 -4.72 120.64 113.54 1xsa n GLU 79 Ca -0.03 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.11 1xsa n GLU 79 Cb 0.09 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 31.51 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 0.03 3.41 0.62 0.00 -1.26 -4.40 105.19 103.59 1xsa n GLY 80 Ca 0.00 -0.00 -0.36 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 3.04 -0.19 1.61 2.19 -1.26 -5.06 117.98 118.30 1xsa s PHE 81 Ca 0.00 -0.56 -0.08 0.00 0.33 0.00 0.00 56.93 56.62 1xsa s PHE 81 Cb 0.00 -2.17 0.08 0.00 -1.31 0.00 0.00 43.02 39.62 1xsa s PHE 81 CO 0.00 -0.38 0.43 0.21 1.83 0.00 0.00 175.22 177.32 1xsa s LYS 82 N 1.43 0.37 0.25 10.12 2.36 -1.26 -4.03 119.74 128.97 1xsa s LYS 82 Ca 0.05 0.96 -0.15 0.00 -2.55 0.00 0.00 55.97 54.29 1xsa s LYS 82 Cb -0.15 0.21 0.00 0.00 -1.05 0.00 0.00 37.83 36.84 1xsa s LYS 82 CO 0.01 -0.21 0.52 1.03 1.55 0.00 0.00 175.35 178.25 1xsa s ARG 83 N 2.14 1.57 -0.72 4.03 1.81 -1.26 -5.03 118.95 121.49 1xsa s ARG 83 Ca -0.05 -1.18 -0.23 0.00 -1.72 0.00 0.00 55.73 52.55 1xsa s ARG 83 Cb -0.10 0.50 0.07 0.00 -0.45 0.00 0.00 34.95 34.97 1xsa s ARG 83 CO -0.13 -0.67 1.06 -1.21 -0.68 0.00 0.00 175.30 173.66 1xsa s GLU 84 N -3.99 3.21 0.05 3.54 8.01 -1.26 -2.93 118.70 125.33 1xsa s GLU 84 Ca 0.19 -0.89 -0.31 0.00 0.01 0.00 0.00 54.97 53.98 1xsa s GLU 84 Cb -0.02 -4.37 -0.06 0.00 -4.31 0.00 0.00 34.13 25.37 1xsa s GLU 84 CO 0.08 -1.88 1.26 -1.17 0.01 0.00 0.00 175.26 173.56 1xsa s LEU 85 N 4.17 4.36 -0.10 1.80 2.96 4.75 -4.62 118.68 132.00 1xsa s LEU 85 Ca 0.26 2.07 0.01 0.00 -0.22 0.00 0.00 54.13 56.25 1xsa s LEU 85 Cb -0.13 -3.58 0.02 0.00 0.50 0.00 0.00 46.19 43.00 1xsa s LEU 85 CO 0.07 -0.55 -0.10 0.20 -1.32 0.00 0.00 176.35 174.66 1xsa s ASN 86 N 1.20 2.03 0.22 3.68 0.02 -1.26 0.34 114.94 121.18 1xsa s ASN 86 Ca 0.60 -0.31 -0.13 0.00 -1.02 0.00 0.00 52.86 52.00 1xsa s ASN 86 Cb -0.31 -0.85 0.00 0.00 0.02 0.00 0.00 41.25 40.11 1xsa s ASN 86 CO 0.28 -0.05 0.46 -0.72 0.02 0.00 0.00 177.10 177.09 1xsa s TYR 87 N 1.25 0.27 -1.04 2.20 1.13 -1.22 -4.91 117.35 115.03 1xsa s TYR 87 Ca -0.03 -0.63 0.10 0.00 -1.41 0.00 0.00 57.07 55.10 1xsa s TYR 87 Cb -0.14 0.19 0.02 0.00 -1.10 0.00 0.00 41.96 40.94 1xsa s TYR 87 CO -0.03 -0.94 0.69 1.33 -2.51 0.00 0.00 175.55 174.09 1xsa n VAL 88 N -0.35 0.00 0.00 -3.49 0.24 -1.26 -3.35 118.33 110.13 1xsa n VAL 88 Ca -0.04 -0.43 0.00 0.00 -2.04 0.00 0.00 64.34 61.83 1xsa n VAL 88 Cb 0.62 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 0.01 0.00 0.01 2.33 0.00 -1.26 0.30 120.51 121.89 1xsa n ALA 89 Ca 0.05 0.00 -0.18 0.00 0.00 0.00 0.00 53.44 53.31 1xsa n ALA 89 Cb 0.23 0.00 -0.11 0.00 0.00 0.00 0.00 19.45 19.56 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 0.38 0.00 0.00 3.08 -2.04 -3.49 114.38 112.31 1xsa h ARG 90 Ca 0.00 -0.43 0.00 0.00 0.07 0.00 0.00 59.98 59.62 1xsa h ARG 90 Cb 0.00 0.13 0.00 0.00 0.08 0.00 0.00 29.97 30.18 1xsa h ARG 90 CO 0.00 1.11 0.00 0.27 -1.07 0.00 0.00 179.97 180.28 1xsa n ASN 91 N -4.23 0.00 -2.32 7.04 0.23 0.88 -5.13 115.26 111.73 1xsa n ASN 91 Ca -0.11 0.00 -0.00 0.00 -0.53 0.00 0.00 54.58 53.94 1xsa n ASN 91 Cb 0.68 0.00 -0.00 0.00 -2.08 0.00 0.00 39.78 38.37 1xsa n ASN 91 CO 0.00 0.00 0.00 1.17 -0.93 0.00 0.00 177.26 177.50 1xsa n LYS 92 N -0.19 -4.03 -2.62 -3.83 4.81 -1.26 -4.70 118.16 106.34 1xsa n LYS 92 Ca 0.00 2.93 -0.41 0.00 -0.87 0.00 0.00 58.31 59.96 1xsa n LYS 92 Cb 0.00 -3.82 -0.04 0.00 0.02 0.00 0.00 35.03 31.19 1xsa n LYS 92 CO 0.00 0.00 0.00 -1.25 1.17 0.00 0.00 177.40 177.32 1xsa s PRO 93 N -0.47 4.60 0.23 1.64 0.04 -1.26 -4.49 135.00 135.29 1xsa s PRO 93 Ca -0.02 1.57 0.01 0.00 0.04 0.00 0.00 61.00 62.59 1xsa s PRO 93 Cb 0.00 -3.36 -0.04 0.00 0.04 0.00 0.00 34.50 31.14 1xsa s PRO 93 CO 0.06 0.04 0.16 -1.59 0.04 0.00 0.00 177.00 175.71 1xsa s LYS 94 N 0.30 1.34 -0.06 4.56 -2.85 -1.21 -5.01 119.74 116.80 1xsa s LYS 94 Ca 0.51 -1.73 -0.14 0.00 -1.00 0.00 0.00 55.97 53.61 1xsa s LYS 94 Cb -0.25 0.25 -0.05 0.00 -2.06 0.00 0.00 37.83 35.71 1xsa s LYS 94 CO 0.31 -0.44 0.38 0.99 0.10 0.00 0.00 175.35 176.68 1xsa s THR 95 N -3.98 5.14 -0.03 3.79 2.01 -0.35 -3.44 115.64 118.78 1xsa s THR 95 Ca 0.39 0.76 0.01 0.00 0.31 0.00 0.00 61.69 63.16 1xsa s THR 95 Cb 0.06 -3.69 0.02 0.00 0.01 0.00 0.00 72.50 68.90 1xsa s THR 95 CO 0.15 0.51 -0.04 -0.69 -0.69 0.00 0.00 174.62 173.87 1xsa s VAL 96 N -0.54 0.44 -0.10 3.82 1.01 1.02 0.35 120.40 126.39 1xsa s VAL 96 Ca 0.22 -0.11 -0.03 0.00 0.00 0.00 0.00 61.98 62.06 1xsa s VAL 96 Cb -0.15 -0.46 -0.03 0.00 0.00 0.00 0.00 36.38 35.73 1xsa s VAL 96 CO 0.11 0.18 0.01 -0.63 0.00 0.00 0.00 175.10 174.77 1xsa s ILE 97 N 0.68 4.42 -0.16 2.22 1.01 0.92 0.84 121.20 131.13 1xsa s ILE 97 Ca -0.08 -0.20 0.01 0.00 0.00 0.00 0.00 60.65 60.38 1xsa s ILE 97 Cb -0.12 -2.88 0.01 0.00 0.01 0.00 0.00 42.46 39.48 1xsa s ILE 97 CO -0.00 0.58 -0.19 -0.31 0.00 0.00 0.00 174.94 175.03 1xsa s TYR 98 N -0.67 2.75 0.17 3.97 1.51 -1.15 0.44 117.35 124.37 1xsa s TYR 98 Ca 0.11 -1.34 0.08 0.00 -1.01 0.00 0.00 57.07 54.91 1xsa s TYR 98 Cb -0.12 -1.89 -0.04 0.00 -0.11 0.00 0.00 41.96 39.81 1xsa s TYR 98 CO 0.02 -0.64 -0.03 -1.58 -1.11 0.00 0.00 175.55 172.22 1xsa s TRP 99 N 1.01 2.80 0.11 2.71 0.51 -1.13 -4.13 118.94 120.82 1xsa s TRP 99 Ca -0.02 -0.15 -0.27 0.00 -2.12 0.00 0.00 56.10 53.54 1xsa s TRP 99 Cb -0.15 -1.37 -0.06 0.00 -0.81 0.00 0.00 33.47 31.08 1xsa s TRP 99 CO -0.05 0.51 0.84 -0.51 -0.51 0.00 0.00 176.95 177.23 1xsa s LEU 100 N -2.86 4.52 -0.06 2.99 1.43 -1.26 0.14 118.68 123.59 1xsa s LEU 100 Ca 0.26 1.64 -0.06 0.00 -1.03 0.00 0.00 54.13 54.94 1xsa s LEU 100 Cb -0.09 -3.38 0.01 0.00 0.03 0.00 0.00 46.19 42.76 1xsa s LEU 100 CO 0.18 0.06 0.17 0.00 0.23 0.00 0.00 176.35 176.98 1xsa s ALA 101 N -0.41 -0.42 -0.02 4.21 0.00 0.50 -2.00 121.76 123.61 1xsa s ALA 101 Ca 0.40 0.41 0.06 0.00 0.00 0.00 0.00 51.96 52.83 1xsa s ALA 101 Cb -0.22 -0.23 -0.01 0.00 0.00 0.00 0.00 23.12 22.65 1xsa s ALA 101 CO 0.26 -0.10 -0.20 -2.00 0.00 0.00 0.00 175.76 173.73 1xsa s GLU 102 N -0.10 1.69 -0.27 0.00 2.12 -0.82 -1.30 118.70 120.01 1xsa s GLU 102 Ca -0.02 -0.70 -0.16 0.00 0.36 0.00 0.00 54.97 54.45 1xsa s GLU 102 Cb -0.02 -1.59 -0.03 0.00 0.26 0.00 0.00 34.13 32.75 1xsa s GLU 102 CO 0.00 0.40 0.42 0.14 -0.54 0.00 0.00 175.26 175.68 1xsa s VAL 103 N -0.37 5.14 -1.32 3.70 -7.23 -1.15 -1.96 120.40 117.20 1xsa s VAL 103 Ca 0.05 0.65 0.14 0.00 -1.81 0.00 0.00 61.98 61.01 1xsa s VAL 103 Cb -0.09 -3.75 0.21 0.00 0.56 0.00 0.00 36.38 33.31 1xsa s VAL 103 CO -0.00 0.12 1.38 2.29 -0.31 0.00 0.00 175.10 178.58 1xsa n LYS 104 N 5.41 0.15 -3.62 4.82 2.85 -1.01 -4.21 118.16 122.55 1xsa n LYS 104 Ca -0.07 0.19 -0.40 0.00 -1.05 0.00 0.00 58.31 56.98 1xsa n LYS 104 Cb 0.50 -1.50 -0.10 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 -2.68 5.57 0.55 -5.58 1.01 -1.26 -4.93 116.67 109.36 1xsa s ASP 105 Ca 0.11 -1.83 0.24 0.00 0.71 0.00 0.00 52.55 51.78 1xsa s ASP 105 Cb 0.09 -1.96 1.51 0.00 1.01 0.00 0.00 42.92 43.57 1xsa s ASP 105 CO 0.22 -0.62 2.13 0.22 0.21 0.00 0.00 175.17 177.33 1xsa h TYR 106 N 8.35 0.00 -0.46 4.23 5.03 -1.97 0.81 116.97 132.96 1xsa h TYR 106 Ca -0.20 0.00 -0.02 0.00 2.58 0.00 0.00 58.73 61.09 1xsa h TYR 106 Cb 1.07 0.00 -0.01 0.00 1.55 0.00 0.00 36.73 39.34 1xsa h TYR 106 CO 0.61 0.00 0.02 -0.25 -1.32 0.00 0.00 178.16 177.23 1xsa n ASP 107 N -4.18 4.84 -4.23 -2.11 8.00 -1.26 -5.03 116.55 112.59 1xsa n ASP 107 Ca 0.00 -3.02 -0.38 0.00 0.71 0.00 0.00 54.79 52.10 1xsa n ASP 107 Cb 0.24 -0.63 0.02 0.00 -0.02 0.00 0.00 41.12 40.73 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 0.04 0.23 -3.14 2.53 3.14 0.28 -4.82 118.33 116.59 1xsa n VAL 108 Ca 0.27 -0.49 -0.44 0.00 -2.96 0.00 0.00 64.34 60.71 1xsa n VAL 108 Cb 1.09 -0.08 -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 -1.34 3.13 -1.02 1.45 2.56 -1.26 -4.97 118.70 117.25 1xsa s GLU 109 Ca 0.55 -0.87 -0.23 0.00 0.00 0.00 0.00 54.97 54.42 1xsa s GLU 109 Cb -0.43 -4.10 0.01 0.00 2.00 0.00 0.00 34.13 31.60 1xsa s GLU 109 CO 0.68 -1.24 1.70 0.42 -0.56 0.00 0.00 175.26 176.25 1xsa s ILE 110 N 2.69 3.74 -0.25 -3.70 -1.09 -1.26 -4.57 121.20 116.77 1xsa s ILE 110 Ca 0.16 -0.76 -0.27 0.00 -2.23 0.00 0.00 60.65 57.55 1xsa s ILE 110 Cb -0.19 -4.66 0.00 0.00 -1.58 0.00 0.00 42.46 36.03 1xsa s ILE 110 CO 0.12 -1.52 0.94 -0.13 -1.23 0.00 0.00 174.94 173.12 1xsa s ARG 111 N 5.74 4.20 -0.51 2.79 0.52 1.29 -4.76 118.95 128.21 1xsa s ARG 111 Ca 0.57 1.12 -0.16 0.00 -0.52 0.00 0.00 55.73 56.74 1xsa s ARG 111 Cb -0.02 -3.65 0.10 0.00 0.52 0.00 0.00 34.95 31.89 1xsa s ARG 111 CO -0.03 -0.61 0.48 -0.51 0.02 0.00 0.00 175.30 174.65 1xsa s LEU 112 N 3.08 5.81 1.13 2.53 1.43 -1.22 0.12 118.68 131.55 1xsa s LEU 112 Ca 0.40 -1.51 -0.18 0.00 -1.03 0.00 0.00 54.13 51.81 1xsa s LEU 112 Cb -0.15 -2.22 0.26 0.00 0.03 0.00 0.00 46.19 44.11 1xsa s LEU 112 CO 0.08 -0.79 1.18 -0.44 0.23 0.00 0.00 176.35 176.61 1xsa s SER 113 N 3.12 1.56 -0.94 2.29 0.01 -1.10 -4.69 113.70 113.94 1xsa s SER 113 Ca 0.05 0.49 -0.24 0.00 1.31 0.00 0.00 55.95 57.56 1xsa s SER 113 Cb -0.26 -0.65 -0.24 0.00 0.21 0.00 0.00 66.02 65.08 1xsa s SER 113 CO 0.05 -3.72 2.51 1.57 0.41 0.00 0.00 173.24 174.07 1xsa n HIS 114 N -4.46 0.51 0.00 2.43 -0.00 -1.26 -2.94 115.22 109.50 1xsa n HIS 114 Ca 0.14 0.23 0.00 0.00 0.46 0.00 0.00 57.72 58.56 1xsa n HIS 114 Cb 0.59 -1.90 0.00 0.00 -0.12 0.00 0.00 29.99 28.57 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 7.73 0.00 -4.78 1.57 1.02 -1.26 -5.02 120.64 119.90 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 0.12 0.00 -0.14 0.00 -0.02 0.00 0.00 31.44 31.40 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 2.34 -0.02 -0.32 3.76 -1.15 -4.11 115.29 115.79 1xsa s HIS 116 Ca 0.00 -0.39 0.03 0.00 -0.15 0.00 0.00 55.06 54.54 1xsa s HIS 116 Cb 0.00 -1.37 0.04 0.00 1.11 0.00 0.00 32.58 32.36 1xsa s HIS 116 CO 0.00 0.18 0.92 1.04 -0.85 0.00 0.00 174.74 176.03 1xsa n GLN 117 N 1.58 2.06 -3.81 1.40 6.02 -1.19 -4.51 117.38 118.93 1xsa n GLN 117 Ca -0.17 -1.43 -0.13 0.00 -0.01 0.00 0.00 57.00 55.27 1xsa n GLN 117 Cb 0.52 -0.95 -0.13 0.00 1.02 0.00 0.00 30.24 30.70 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 -1.01 -0.26 -0.19 -1.58 0.00 -1.18 -4.97 121.76 112.56 1xsa s ALA 118 Ca 0.04 0.39 -0.14 0.00 0.00 0.00 0.00 51.96 52.25 1xsa s ALA 118 Cb 0.04 -0.24 0.06 0.00 0.00 0.00 0.00 23.12 22.97 1xsa s ALA 118 CO 0.00 -0.07 0.49 1.52 0.00 0.00 0.00 175.76 177.70 1xsa s TYR 119 N 0.31 -0.62 0.04 0.00 1.13 -1.26 -0.93 117.35 116.01 1xsa s TYR 119 Ca -0.02 1.41 0.00 0.00 -1.41 0.00 0.00 57.07 57.05 1xsa s TYR 119 Cb -0.03 0.26 -0.03 0.00 -1.10 0.00 0.00 41.96 41.06 1xsa s TYR 119 CO -0.01 -0.32 -0.04 1.03 -2.51 0.00 0.00 175.55 173.70 1xsa s ARG 120 N 0.79 0.46 -0.43 -3.49 0.52 -1.05 -4.98 118.95 110.78 1xsa s ARG 120 Ca -0.04 -0.82 -0.12 0.00 -0.52 0.00 0.00 55.73 54.23 1xsa s ARG 120 Cb -0.05 0.02 0.06 0.00 0.52 0.00 0.00 34.95 35.50 1xsa s ARG 120 CO -0.06 -0.04 0.29 -1.58 0.02 0.00 0.00 175.30 173.94 1xsa s TRP 121 N -2.10 3.29 0.39 -0.53 0.52 -1.26 -2.70 118.94 116.54 1xsa s TRP 121 Ca -0.08 -1.19 0.04 0.00 0.02 0.00 0.00 56.10 54.88 1xsa s TRP 121 Cb -0.05 -2.90 -0.04 0.00 -1.15 0.00 0.00 33.47 29.32 1xsa s TRP 121 CO -0.03 -0.78 0.08 -0.51 0.02 0.00 0.00 176.95 175.73 1xsa s LEU 122 N 1.53 2.16 0.00 2.99 1.43 -0.33 -4.84 118.68 121.62 1xsa s LEU 122 Ca 0.03 -1.54 -0.09 0.00 -1.03 0.00 0.00 54.13 51.50 1xsa s LEU 122 Cb -0.22 -0.34 0.17 0.00 0.03 0.00 0.00 46.19 45.82 1xsa s LEU 122 CO 0.05 -0.77 1.03 0.61 0.23 0.00 0.00 176.35 177.50 1xsa n GLY 123 N -0.88 -0.72 0.11 -3.19 0.00 -1.26 0.33 105.19 99.58 1xsa n GLY 123 Ca -0.06 -1.81 -0.11 0.00 0.00 0.00 0.00 46.02 44.04 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 -0.20 0.16 0.99 5.85 -1.86 0.21 115.31 120.45 1xsa h LEU 124 Ca -0.34 0.04 0.01 0.00 0.84 0.00 0.00 57.88 58.43 1xsa h LEU 124 Cb 1.01 0.10 -0.02 0.00 0.37 0.00 0.00 40.66 42.12 1xsa h LEU 124 CO 0.27 -0.10 -0.20 1.05 -0.34 0.00 0.00 178.44 179.13 1xsa h GLU 125 N -0.09 -0.39 -0.59 1.25 4.11 -1.93 0.75 114.58 117.67 1xsa h GLU 125 Ca 0.05 0.03 -0.03 0.00 0.07 0.00 0.00 59.36 59.48 1xsa h GLU 125 Cb 0.16 0.09 -0.03 0.00 0.50 0.00 0.00 28.75 29.47 1xsa h GLU 125 CO -0.11 -0.26 0.27 1.49 0.07 0.00 0.00 179.01 180.47 1xsa h GLU 126 N -0.41 0.85 0.00 1.06 4.81 -1.89 -0.06 114.58 118.93 1xsa h GLU 126 Ca 0.01 -0.12 -0.08 0.00 -0.13 0.00 0.00 59.36 59.05 1xsa h GLU 126 Cb 0.40 -0.16 -0.01 0.00 0.63 0.00 0.00 28.75 29.61 1xsa h GLU 126 CO -0.07 0.67 -0.38 0.00 -0.73 0.00 0.00 179.01 178.50 1xsa h ALA 127 N 1.45 1.35 -0.36 2.92 0.00 0.18 -2.62 119.26 122.18 1xsa h ALA 127 Ca 0.21 -0.34 -0.17 0.00 0.00 0.00 0.00 54.91 54.61 1xsa h ALA 127 Cb 0.12 -0.06 -0.00 0.00 0.00 0.00 0.00 17.79 17.84 1xsa h ALA 127 CO -0.02 0.47 -0.43 0.00 0.00 0.00 0.00 179.25 179.27 1xsa h GLN 129 N 0.75 0.28 -0.36 0.00 -0.00 -1.13 -1.21 115.11 113.44 1xsa h GLN 129 Ca 0.05 -0.12 -0.01 0.00 -0.00 0.00 0.00 58.65 58.57 1xsa h GLN 129 Cb 1.03 -0.01 -0.02 0.00 -0.00 0.00 0.00 27.48 28.48 1xsa h GLN 129 CO 0.10 0.60 0.19 -0.07 -0.00 0.00 0.00 178.83 179.66 1xsa h LEU 130 N -0.06 0.45 -0.07 0.06 3.38 -1.49 -2.88 115.31 114.70 1xsa h LEU 130 Ca 0.03 -0.09 -0.00 0.00 0.09 0.00 0.00 57.88 57.91 1xsa h LEU 130 Cb 0.52 -0.11 -0.00 0.00 0.09 0.00 0.00 40.66 41.15 1xsa h LEU 130 CO 0.02 0.41 0.04 0.00 0.09 0.00 0.00 178.44 179.00 1xsa h ALA 131 N 1.05 0.09 0.00 1.53 0.00 -1.17 -3.34 119.26 117.42 1xsa h ALA 131 Ca 0.13 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 54.99 1xsa h ALA 131 Cb 0.07 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 17.83 1xsa h ALA 131 CO -0.02 -0.38 0.00 0.00 0.00 0.00 0.00 179.25 178.85 1xsa n GLN 132 N -5.00 0.00 -3.68 0.00 10.64 -0.46 -4.85 117.38 114.03 1xsa n GLN 132 Ca -0.06 0.00 -0.35 0.00 -1.83 0.00 0.00 57.00 54.76 1xsa n GLN 132 Cb 0.06 -4.10 -0.08 0.00 -0.86 0.00 0.00 30.24 25.27 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 -1.21 3.42 0.25 2.61 0.08 -1.26 -4.97 117.98 116.90 1xsa s PHE 133 Ca 0.00 0.40 -0.04 0.00 0.12 0.00 0.00 56.93 57.41 1xsa s PHE 133 Cb 0.00 -2.21 0.39 0.00 -0.57 0.00 0.00 43.02 40.63 1xsa s PHE 133 CO 0.00 0.28 1.83 -0.22 -0.10 0.00 0.00 175.22 177.01 1xsa h LYS 134 N 6.66 0.87 0.21 0.44 3.64 -1.97 1.21 116.57 127.63 1xsa h LYS 134 Ca -0.41 -0.05 -0.01 0.00 -1.27 0.00 0.00 60.65 58.91 1xsa h LYS 134 Cb 1.15 -0.20 0.00 0.00 -0.41 0.00 0.00 32.23 32.78 1xsa h LYS 134 CO 0.76 0.58 -0.10 0.93 -2.27 0.00 0.00 179.45 179.34 1xsa h GLU 135 N 0.90 -0.27 -0.28 1.90 4.39 -1.93 0.37 114.58 119.65 1xsa h GLU 135 Ca 0.40 0.02 -0.03 0.00 0.34 0.00 0.00 59.36 60.09 1xsa h GLU 135 Cb 0.29 0.06 -0.01 0.00 -0.10 0.00 0.00 28.75 28.99 1xsa h GLU 135 CO -0.22 -0.16 0.07 0.52 -1.16 0.00 0.00 179.01 178.07 1xsa h MET 136 N -0.31 0.45 -0.50 2.33 2.86 -1.74 1.52 114.93 119.54 1xsa h MET 136 Ca -0.03 -0.11 0.05 0.00 -2.06 0.00 0.00 59.70 57.56 1xsa h MET 136 Cb 0.24 -0.06 -0.05 0.00 0.06 0.00 0.00 31.60 31.79 1xsa h MET 136 CO 0.05 0.53 0.22 0.87 1.06 0.00 0.00 176.91 179.64 1xsa h LYS 137 N 0.29 0.42 -0.15 1.72 1.57 0.17 0.55 116.57 121.13 1xsa h LYS 137 Ca 0.09 -0.03 -0.14 0.00 -1.87 0.00 0.00 60.65 58.70 1xsa h LYS 137 Cb 0.28 -0.10 0.00 0.00 0.08 0.00 0.00 32.23 32.50 1xsa h LYS 137 CO 0.00 0.28 -0.44 0.00 -0.57 0.00 0.00 179.45 178.72 1xsa h ALA 138 N 1.29 0.26 -0.49 3.86 0.00 0.04 -0.24 119.26 123.99 1xsa h ALA 138 Ca 0.23 -0.47 0.05 0.00 0.00 0.00 0.00 54.91 54.71 1xsa h ALA 138 Cb 0.18 -0.03 -0.05 0.00 0.00 0.00 0.00 17.79 17.89 1xsa h ALA 138 CO -0.19 0.40 0.22 0.00 0.00 0.00 0.00 179.25 179.68 1xsa h ALA 139 N 0.54 0.61 -0.65 0.00 0.00 0.28 2.97 119.26 123.01 1xsa h ALA 139 Ca -0.01 0.04 -0.08 0.00 0.00 0.00 0.00 54.91 54.86 1xsa h ALA 139 Cb 1.06 -0.03 -0.03 0.00 0.00 0.00 0.00 17.79 18.80 1xsa h ALA 139 CO 0.10 -0.15 0.11 -0.07 0.00 0.00 0.00 179.25 179.24 1xsa h LEU 140 N 0.43 1.02 -0.08 0.00 3.38 0.12 0.81 115.31 120.99 1xsa h LEU 140 Ca 0.22 -0.23 -0.05 0.00 0.09 0.00 0.00 57.88 57.91 1xsa h LEU 140 Cb 0.17 -0.27 -0.00 0.00 0.09 0.00 0.00 40.66 40.65 1xsa h LEU 140 CO -0.18 1.01 -0.13 -0.61 0.09 0.00 0.00 178.44 178.62 1xsa h GLN 141 N 1.00 0.23 -0.46 1.13 4.15 0.68 -0.68 115.11 121.16 1xsa h GLN 141 Ca 0.20 -0.14 -0.08 0.00 0.77 0.00 0.00 58.65 59.41 1xsa h GLN 141 Cb 0.42 0.01 -0.02 0.00 0.21 0.00 0.00 27.48 28.10 1xsa h GLN 141 CO 0.01 0.71 -0.02 0.93 -1.93 0.00 0.00 178.83 178.52 1xsa h GLU 142 N -0.24 0.76 -0.61 1.69 4.39 0.54 -1.42 114.58 119.70 1xsa h GLU 142 Ca 0.01 -0.21 -0.04 0.00 0.34 0.00 0.00 59.36 59.45 1xsa h GLU 142 Cb 0.69 -0.09 -0.03 0.00 -0.10 0.00 0.00 28.75 29.23 1xsa h GLU 142 CO 0.03 0.79 0.21 0.78 -1.16 0.00 0.00 179.01 179.66 1xsa h GLY 143 N 0.97 1.00 1.24 -3.84 0.00 0.72 -2.30 103.07 100.86 1xsa h GLY 143 Ca 0.14 -0.58 -0.04 0.00 0.00 0.00 0.00 47.33 46.85 1xsa h GLY 143 CO 0.02 0.54 0.24 0.45 0.00 0.00 0.00 176.54 177.79 1xsa h HIS 144 N 0.86 0.98 -0.46 5.60 3.86 -0.66 -2.56 115.15 122.78 1xsa h HIS 144 Ca 0.20 -0.07 0.07 0.00 -1.16 0.00 0.00 60.37 59.41 1xsa h HIS 144 Cb 0.26 -0.30 -0.06 0.00 1.06 0.00 0.00 27.41 28.37 1xsa h HIS 144 CO 0.02 0.77 0.12 0.37 0.86 0.00 0.00 177.93 180.06 1xsa h GLN 145 N 0.95 0.26 -0.29 2.45 5.75 -0.70 -1.52 115.11 122.00 1xsa h GLN 145 Ca 0.22 -0.02 -0.03 0.00 -0.15 0.00 0.00 58.65 58.68 1xsa h GLN 145 Cb 0.22 -0.06 -0.01 0.00 1.07 0.00 0.00 27.48 28.70 1xsa h GLN 145 CO -0.02 0.17 0.08 0.35 -2.65 0.00 0.00 178.83 176.77 1xsa h PHE 146 N 0.27 0.48 -0.81 3.99 3.04 -1.25 -2.61 116.94 120.05 1xsa h PHE 146 Ca 0.22 -0.05 0.14 0.00 3.98 0.00 0.00 57.97 62.26 1xsa h PHE 146 Cb 0.26 -0.14 -0.06 0.00 2.56 0.00 0.00 35.95 38.58 1xsa h PHE 146 CO -0.19 0.52 0.53 -0.07 -2.02 0.00 0.00 178.31 177.07 1xsa h LEU 147 N 0.31 0.52 -1.33 0.59 3.38 -1.02 0.18 115.31 117.95 1xsa h LEU 147 Ca 0.09 0.03 0.30 0.00 0.09 0.00 0.00 57.88 58.39 1xsa h LEU 147 Cb 0.27 -0.08 -0.11 0.00 0.09 0.00 0.00 40.66 40.84 1xsa h LEU 147 CO -0.00 0.27 0.69 0.00 0.09 0.00 0.00 178.44 179.50 1xsa n SER 149 N -4.68 1.61 -0.19 0.00 7.64 0.62 -4.34 113.62 114.29 1xsa n SER 149 Ca 0.28 -1.75 0.00 0.00 1.01 0.00 0.00 58.87 58.41 1xsa n SER 149 Cb 0.99 -0.12 0.00 0.00 -1.01 0.00 0.00 64.21 64.06 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 0.30 0.00 0.77 0.44 0.13 0.99 -4.87 119.36 117.12 1xsa n ILE 150 Ca 0.15 0.00 0.02 0.00 -1.10 0.00 0.00 62.75 61.82 1xsa n ILE 150 Cb 0.31 0.00 0.08 0.00 -0.84 0.00 0.00 39.64 39.19 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 1.74 0.09 9.51 1.02 -1.26 -3.92 120.64 127.82 1xsa n GLU 151 Ca 0.00 -0.65 0.00 0.00 -0.02 0.00 0.00 57.16 56.50 1xsa n GLU 151 Cb 0.00 -1.56 0.31 0.00 -0.02 0.00 0.00 31.44 30.17 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 2.59 1.34 0.00 0.62 0.00 -1.79 -3.51 119.26 118.51 1xsa h ALA 152 Ca 0.00 -0.28 0.00 0.00 0.00 0.00 0.00 54.91 54.63 1xsa h ALA 152 Cb 0.70 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 18.39 1xsa h ALA 152 CO 0.08 0.45 0.00 -0.11 0.00 0.00 0.00 179.25 179.67