#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 0.75 -6.19 1.61 0.13 -2.01 -3.49 132.00 122.80 1xsa h PRO 2 Ca 0.00 -0.53 -0.04 0.00 -0.87 0.00 0.00 66.00 64.55 1xsa h PRO 2 Cb 0.00 0.09 0.00 0.00 0.13 0.00 0.00 31.00 31.22 1xsa h PRO 2 CO 0.00 1.16 -0.99 1.28 -0.23 0.00 0.00 178.00 179.22 1xsa n LEU 3 N -3.95 -3.31 -1.08 1.56 4.77 -1.26 -3.23 117.00 110.50 1xsa n LEU 3 Ca -0.05 0.32 -0.06 0.00 -0.03 0.00 0.00 56.01 56.19 1xsa n LEU 3 Cb 0.68 -1.51 0.01 0.00 -2.33 0.00 0.00 43.42 40.27 1xsa n LEU 3 CO 0.51 -1.20 0.02 0.61 -1.33 0.00 0.00 177.39 175.99 1xsa n GLY 4 N 1.10 0.42 6.06 -0.72 0.00 -1.26 -4.59 105.19 106.20 1xsa n GLY 4 Ca -0.01 -0.51 0.00 0.00 0.00 0.00 0.00 46.02 45.50 1xsa n GLY 4 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1xsa n SER 5 N 0.53 0.00 -4.92 1.61 3.41 -1.20 -4.54 113.62 108.51 1xsa n SER 5 Ca -0.02 0.00 -0.26 0.00 -0.26 0.00 0.00 58.87 58.33 1xsa n SER 5 Cb 0.53 0.00 -0.01 0.00 -0.26 0.00 0.00 64.21 64.46 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 0.00 3.55 -0.24 4.33 -1.94 -1.26 -4.68 119.30 119.05 1xsa s MET 6 Ca 0.00 -0.08 -0.19 0.00 -1.71 0.00 0.00 55.69 53.71 1xsa s MET 6 Cb 0.00 -2.58 -0.03 0.00 2.01 0.00 0.00 34.83 34.24 1xsa s MET 6 CO 0.00 0.07 0.54 0.00 -0.01 0.00 0.00 175.02 175.62 1xsa s ALA 7 N -2.36 3.58 0.00 3.03 0.00 -1.26 -4.96 121.76 119.78 1xsa s ALA 7 Ca 0.43 -0.49 0.00 0.00 0.00 0.00 0.00 51.96 51.90 1xsa s ALA 7 Cb -0.10 -2.90 0.00 0.00 0.00 0.00 0.00 23.12 20.12 1xsa s ALA 7 CO 0.37 -0.65 0.00 1.28 0.00 0.00 0.00 175.76 176.75 1xsa n LEU 8 N 5.31 0.89 -4.18 0.00 4.77 -1.26 -4.87 117.00 117.66 1xsa n LEU 8 Ca -0.04 0.15 -0.29 0.00 -0.03 0.00 0.00 56.01 55.80 1xsa n LEU 8 Cb 0.50 -0.25 -0.17 0.00 -2.33 0.00 0.00 43.42 41.17 1xsa n LEU 8 CO 0.41 -0.25 -0.53 0.00 -1.33 0.00 0.00 177.39 175.69 1xsa s ARG 9 N -0.50 2.45 0.35 3.23 1.70 -1.26 -3.04 118.95 121.88 1xsa s ARG 9 Ca 0.00 -0.76 0.08 0.00 -0.47 0.00 0.00 55.73 54.59 1xsa s ARG 9 Cb 0.00 -1.97 -0.05 0.00 -0.57 0.00 0.00 34.95 32.36 1xsa s ARG 9 CO 0.00 0.22 0.08 0.00 -1.08 0.00 0.00 175.30 174.52 1xsa s ALA 10 N 0.21 3.36 0.00 7.88 0.00 0.26 -2.67 121.76 130.81 1xsa s ALA 10 Ca -0.12 -1.93 -0.02 0.00 0.00 0.00 0.00 51.96 49.90 1xsa s ALA 10 Cb -0.15 -0.51 -0.01 0.00 0.00 0.00 0.00 23.12 22.45 1xsa s ALA 10 CO 0.05 0.03 0.02 0.00 0.00 0.00 0.00 175.76 175.87 1xsa s GLY 12 N -0.94 1.48 -0.14 0.00 0.00 0.32 -2.15 107.32 105.88 1xsa s GLY 12 Ca -0.10 -1.54 0.00 0.00 0.00 0.00 0.00 44.72 43.08 1xsa s GLY 12 CO -0.00 -1.07 -0.14 1.08 0.00 0.00 0.00 173.10 172.96 1xsa s LEU 13 N -3.22 2.60 -0.95 0.66 1.43 -1.03 -2.23 118.68 115.94 1xsa s LEU 13 Ca 0.32 -0.40 -0.24 0.00 -1.03 0.00 0.00 54.13 52.78 1xsa s LEU 13 Cb 0.01 -1.59 -0.06 0.00 0.03 0.00 0.00 46.19 44.58 1xsa s LEU 13 CO 0.19 0.13 1.97 -0.63 0.23 0.00 0.00 176.35 178.23 1xsa s ILE 14 N 0.57 3.44 0.08 -0.59 -1.09 1.32 -4.49 121.20 120.44 1xsa s ILE 14 Ca -0.09 -0.46 -0.30 0.00 -2.23 0.00 0.00 60.65 57.58 1xsa s ILE 14 Cb -0.16 -4.07 -0.05 0.00 -1.58 0.00 0.00 42.46 36.61 1xsa s ILE 14 CO 0.03 -0.90 0.98 -0.63 -1.23 0.00 0.00 174.94 173.20 1xsa s ILE 15 N 10.60 4.57 0.01 2.92 1.01 -1.26 -1.88 121.20 137.16 1xsa s ILE 15 Ca 0.71 2.03 -0.16 0.00 0.00 0.00 0.00 60.65 63.22 1xsa s ILE 15 Cb -0.06 -4.30 0.03 0.00 0.01 0.00 0.00 42.46 38.14 1xsa s ILE 15 CO 0.03 0.26 0.35 0.72 0.00 0.00 0.00 174.94 176.30 1xsa s PHE 16 N 0.33 -0.21 -0.10 3.97 -0.12 -0.98 -1.40 117.98 119.47 1xsa s PHE 16 Ca 0.49 0.25 0.02 0.00 -0.05 0.00 0.00 56.93 57.64 1xsa s PHE 16 Cb -0.23 0.14 0.02 0.00 -0.63 0.00 0.00 43.02 42.32 1xsa s PHE 16 CO 0.30 -0.47 -0.14 0.50 -0.05 0.00 0.00 175.22 175.36 1xsa s ARG 17 N -1.82 2.01 -0.08 1.99 3.52 0.21 -3.08 118.95 121.69 1xsa s ARG 17 Ca -0.10 -0.49 -0.01 0.00 -0.13 0.00 0.00 55.73 55.00 1xsa s ARG 17 Cb -0.03 -1.73 -0.03 0.00 -1.56 0.00 0.00 34.95 31.60 1xsa s ARG 17 CO 0.02 -0.06 -0.02 -0.98 -0.81 0.00 0.00 175.30 173.44 1xsa s ARG 18 N 0.99 2.92 0.72 5.12 1.70 -1.25 0.51 118.95 129.66 1xsa s ARG 18 Ca -0.07 -0.44 -0.05 0.00 -0.47 0.00 0.00 55.73 54.69 1xsa s ARG 18 Cb -0.15 -2.74 0.15 0.00 -0.57 0.00 0.00 34.95 31.64 1xsa s ARG 18 CO -0.01 0.69 0.98 0.00 -1.08 0.00 0.00 175.30 175.88 1xsa h LEU 20 N 0.00 0.82 -7.27 0.00 3.38 -2.00 -3.46 115.31 106.78 1xsa h LEU 20 Ca -0.32 0.01 0.13 0.00 0.09 0.00 0.00 57.88 57.79 1xsa h LEU 20 Cb 1.06 -0.17 -0.12 0.00 0.09 0.00 0.00 40.66 41.53 1xsa h LEU 20 CO 0.30 0.52 0.48 -0.51 0.09 0.00 0.00 178.44 179.32 1xsa s ILE 21 N -5.82 0.00 0.67 1.22 2.07 -1.26 -5.05 121.20 113.02 1xsa s ILE 21 Ca -0.11 -0.27 -0.17 0.00 -1.41 0.00 0.00 60.65 58.68 1xsa s ILE 21 Cb 0.20 -1.41 -0.00 0.00 0.13 0.00 0.00 42.46 41.37 1xsa s ILE 21 CO 0.79 0.00 1.26 -2.65 -1.91 0.00 0.00 174.94 172.43 1xsa n PRO 22 N -0.34 0.99 0.00 3.50 -0.02 -1.26 -4.04 135.00 133.83 1xsa n PRO 22 Ca -0.08 0.40 0.00 0.00 -2.02 0.00 0.00 63.50 61.80 1xsa n PRO 22 Cb 0.61 -2.50 0.00 0.00 -0.02 0.00 0.00 33.50 31.60 1xsa n PRO 22 CO 0.00 0.00 0.00 1.63 1.98 0.00 0.00 175.50 179.11 1xsa n LYS 23 N -2.00 0.00 0.12 -0.52 5.02 -1.26 -4.79 118.16 114.73 1xsa n LYS 23 Ca 0.16 0.00 -0.20 0.00 -2.02 0.00 0.00 58.31 56.24 1xsa n LYS 23 Cb 0.48 0.00 -0.14 0.00 -0.02 0.00 0.00 35.03 35.35 1xsa n LYS 23 CO 0.00 0.00 0.00 -0.39 -0.52 0.00 0.00 177.40 176.49 1xsa h VAL 24 N 0.00 1.39 0.00 -0.18 -1.51 -2.04 -3.44 116.25 110.47 1xsa h VAL 24 Ca 0.00 -2.83 0.00 0.00 -1.23 0.00 0.00 66.70 62.64 1xsa h VAL 24 Cb 0.00 2.94 0.00 0.00 -2.13 0.00 0.00 31.29 32.10 1xsa h VAL 24 CO 0.00 0.84 0.00 -0.67 -1.23 0.00 0.00 177.57 176.51 1xsa n ASP 25 N -3.65 0.00 -0.00 4.19 4.64 -1.26 -4.96 116.55 115.52 1xsa n ASP 25 Ca -0.12 -0.04 0.14 0.00 -1.38 0.00 0.00 54.79 53.39 1xsa n ASP 25 Cb 1.04 0.00 0.68 0.00 -1.04 0.00 0.00 41.12 41.80 1xsa n ASP 25 CO 0.00 0.00 0.00 0.59 -0.82 0.00 0.00 177.20 176.97 1xsa n ASN 26 N 0.00 0.02 -2.22 1.67 3.02 -1.26 -4.87 115.26 111.62 1xsa n ASN 26 Ca 0.00 0.19 -0.08 0.00 -0.03 0.00 0.00 54.58 54.65 1xsa n ASN 26 Cb 0.02 -0.39 -0.01 0.00 -0.61 0.00 0.00 39.78 38.79 1xsa n ASN 26 CO 0.00 0.00 0.00 0.59 -2.62 0.00 0.00 177.26 175.23 1xsa n ASN 27 N -1.40 -2.81 0.00 6.41 5.03 -1.26 0.02 115.26 121.26 1xsa n ASN 27 Ca 0.10 0.28 0.00 0.00 0.87 0.00 0.00 54.58 55.83 1xsa n ASN 27 Cb 0.30 -2.50 0.00 0.00 -1.02 0.00 0.00 39.78 36.56 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 -1.86 0.00 -2.68 5.41 0.00 -1.26 -4.59 120.51 115.53 1xsa n ALA 28 Ca -0.10 0.00 -0.32 0.00 0.00 0.00 0.00 53.44 53.03 1xsa n ALA 28 Cb 0.51 -0.66 -0.16 0.00 0.00 0.00 0.00 19.45 19.15 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 -0.65 2.16 0.05 0.00 -1.09 0.10 0.20 121.20 121.97 1xsa s ILE 29 Ca 0.00 -1.03 0.03 0.00 -2.23 0.00 0.00 60.65 57.42 1xsa s ILE 29 Cb 0.00 -1.79 -0.02 0.00 -1.58 0.00 0.00 42.46 39.07 1xsa s ILE 29 CO 0.00 0.57 -0.10 -1.61 -1.23 0.00 0.00 174.94 172.57 1xsa s GLU 30 N -0.24 0.62 0.01 2.79 0.41 0.18 -4.52 118.70 117.97 1xsa s GLU 30 Ca -0.01 -0.77 0.04 0.00 -0.41 0.00 0.00 54.97 53.81 1xsa s GLU 30 Cb -0.13 -0.48 -0.03 0.00 -1.78 0.00 0.00 34.13 31.71 1xsa s GLU 30 CO 0.03 0.10 -0.07 -0.06 -0.49 0.00 0.00 175.26 174.77 1xsa s PHE 31 N -1.23 2.87 -0.37 1.61 0.08 1.67 0.67 117.98 123.26 1xsa s PHE 31 Ca -0.06 -0.05 -0.09 0.00 0.12 0.00 0.00 56.93 56.84 1xsa s PHE 31 Cb -0.09 -1.59 0.04 0.00 -0.57 0.00 0.00 43.02 40.81 1xsa s PHE 31 CO 0.01 0.37 0.19 -1.17 -0.10 0.00 0.00 175.22 174.52 1xsa s LEU 32 N -1.49 4.71 0.23 -0.37 2.96 -0.49 -0.05 118.68 124.18 1xsa s LEU 32 Ca 0.17 -1.14 0.08 0.00 -0.22 0.00 0.00 54.13 53.03 1xsa s LEU 32 Cb -0.11 -1.98 -0.04 0.00 0.50 0.00 0.00 46.19 44.56 1xsa s LEU 32 CO 0.08 -0.40 0.02 -0.76 -1.32 0.00 0.00 176.35 173.97 1xsa s LEU 33 N 1.49 3.32 -0.02 -0.68 1.43 -1.04 -4.58 118.68 118.60 1xsa s LEU 33 Ca 0.01 -0.49 0.07 0.00 -1.03 0.00 0.00 54.13 52.69 1xsa s LEU 33 Cb -0.20 -1.90 -0.02 0.00 0.03 0.00 0.00 46.19 44.10 1xsa s LEU 33 CO 0.05 0.03 -0.23 -0.76 0.23 0.00 0.00 176.35 175.67 1xsa s LEU 34 N -3.39 2.05 -0.26 1.79 1.43 0.54 -2.42 118.68 118.42 1xsa s LEU 34 Ca 0.30 -0.42 -0.07 0.00 -1.03 0.00 0.00 54.13 52.91 1xsa s LEU 34 Cb -0.08 -1.17 -0.02 0.00 0.03 0.00 0.00 46.19 44.95 1xsa s LEU 34 CO 0.20 0.28 0.07 -1.58 0.23 0.00 0.00 176.35 175.55 1xsa s GLN 35 N -0.55 3.52 -0.14 1.70 0.74 0.03 -0.16 119.66 124.80 1xsa s GLN 35 Ca 0.09 -0.57 -0.29 0.00 0.05 0.00 0.00 55.36 54.63 1xsa s GLN 35 Cb -0.09 -3.34 -0.01 0.00 1.10 0.00 0.00 33.01 30.67 1xsa s GLN 35 CO -0.01 -0.25 1.16 0.00 -0.55 0.00 0.00 175.29 175.64 1xsa s ALA 36 N 1.59 3.58 -1.47 1.58 0.00 -0.99 -2.88 121.76 123.18 1xsa s ALA 36 Ca 0.06 0.44 0.25 0.00 0.00 0.00 0.00 51.96 52.71 1xsa s ALA 36 Cb -0.16 -3.55 0.56 0.00 0.00 0.00 0.00 23.12 19.98 1xsa s ALA 36 CO 0.03 -0.94 1.44 0.45 0.00 0.00 0.00 175.76 176.75 1xsa n SER 37 N 5.89 0.91 -0.67 0.00 2.88 -1.26 -2.63 113.62 118.74 1xsa n SER 37 Ca 0.12 -0.72 0.06 0.00 -1.33 0.00 0.00 58.87 57.01 1xsa n SER 37 Cb 0.46 0.25 0.18 0.00 -0.75 0.00 0.00 64.21 64.35 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 -0.95 1.95 0.00 -3.46 3.85 -1.26 -4.81 116.55 111.86 1xsa n ASP 38 Ca 0.09 -1.97 0.00 0.00 -0.71 0.00 0.00 54.79 52.20 1xsa n ASP 38 Cb 0.35 -0.23 0.00 0.00 -1.35 0.00 0.00 41.12 39.89 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 1.09 3.56 1.07 6.12 0.00 -1.24 -5.00 105.19 110.79 1xsa n GLY 39 Ca 0.13 -0.38 0.11 0.00 0.00 0.00 0.00 46.02 45.88 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 0.48 -1.76 -0.61 -0.00 -1.26 -4.97 119.36 111.23 1xsa n ILE 40 Ca 0.00 -0.74 -0.02 0.00 -0.00 0.00 0.00 62.75 61.99 1xsa n ILE 40 Cb 0.00 1.00 0.01 0.00 -0.00 0.00 0.00 39.64 40.65 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 1.37 -0.33 -3.33 4.28 8.25 -1.08 -5.08 115.22 119.30 1xsa n HIS 41 Ca 0.18 0.12 -0.19 0.00 -0.26 0.00 0.00 57.72 57.56 1xsa n HIS 41 Cb 0.57 -2.70 -0.01 0.00 1.12 0.00 0.00 29.99 28.97 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 -3.05 2.78 -0.08 4.41 -3.43 -1.25 -4.86 115.29 109.80 1xsa s HIS 42 Ca 0.06 -0.43 -0.00 0.00 -0.80 0.00 0.00 55.06 53.88 1xsa s HIS 42 Cb -0.01 -2.24 -0.03 0.00 -1.43 0.00 0.00 32.58 28.87 1xsa s HIS 42 CO 0.10 -0.23 -0.04 -1.58 -2.00 0.00 0.00 174.74 170.99 1xsa s TRP 43 N -2.40 3.02 0.12 0.38 0.52 -1.26 -2.33 118.94 116.99 1xsa s TRP 43 Ca 0.51 0.05 -0.25 0.00 0.02 0.00 0.00 56.10 56.43 1xsa s TRP 43 Cb -0.07 -1.76 0.07 0.00 -1.15 0.00 0.00 33.47 30.57 1xsa s TRP 43 CO 0.30 0.35 0.76 -0.08 0.02 0.00 0.00 176.95 178.30 1xsa s THR 44 N -0.73 0.00 0.64 2.01 -1.32 0.77 -4.58 115.64 112.44 1xsa s THR 44 Ca 0.11 -0.21 -0.10 0.00 -1.21 0.00 0.00 61.69 60.29 1xsa s THR 44 Cb -0.11 -1.25 -0.01 0.00 -1.51 0.00 0.00 72.50 69.62 1xsa s THR 44 CO 0.02 0.00 1.01 -2.16 -2.21 0.00 0.00 174.62 171.28 1xsa s PRO 45 N -3.49 3.12 -0.76 7.08 0.04 -1.26 0.20 135.00 139.93 1xsa s PRO 45 Ca 0.05 0.41 -0.25 0.00 0.04 0.00 0.00 61.00 61.25 1xsa s PRO 45 Cb -0.02 -2.12 -0.15 0.00 0.04 0.00 0.00 34.50 32.25 1xsa s PRO 45 CO -0.07 -0.77 2.40 -2.30 0.04 0.00 0.00 177.00 176.30 1xsa n PRO 46 N -2.78 0.59 -3.77 0.56 -0.02 -1.26 -4.80 135.00 123.52 1xsa n PRO 46 Ca 0.06 -0.63 -0.14 0.00 -2.02 0.00 0.00 63.50 60.77 1xsa n PRO 46 Cb 0.56 -3.41 -0.15 0.00 -0.02 0.00 0.00 33.50 30.48 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 8.67 -0.00 0.25 -0.52 -2.85 -1.26 -2.46 119.74 121.57 1xsa s LYS 47 Ca 0.98 0.22 0.06 0.00 -1.00 0.00 0.00 55.97 56.23 1xsa s LYS 47 Cb -0.22 -0.21 -0.05 0.00 -2.06 0.00 0.00 37.83 35.29 1xsa s LYS 47 CO 0.16 -0.15 -0.07 0.20 0.10 0.00 0.00 175.35 175.59 1xsa s GLY 48 N 0.99 1.66 0.79 0.59 0.00 -0.91 -4.91 107.32 105.53 1xsa s GLY 48 Ca -0.08 -1.81 -0.11 0.00 0.00 0.00 0.00 44.72 42.72 1xsa s GLY 48 CO -0.03 -1.78 1.09 -1.58 0.00 0.00 0.00 173.10 170.80 1xsa s HIS 49 N -3.10 2.53 -0.13 1.90 2.46 -1.26 -1.79 115.29 115.90 1xsa s HIS 49 Ca 0.27 1.52 -0.22 0.00 0.47 0.00 0.00 55.06 57.11 1xsa s HIS 49 Cb 0.03 -3.07 -0.03 0.00 -0.13 0.00 0.00 32.58 29.39 1xsa s HIS 49 CO 0.10 -1.89 0.67 0.54 -2.47 0.00 0.00 174.74 171.69 1xsa s VAL 50 N -2.90 5.03 0.74 0.89 0.11 -1.09 -4.81 120.40 118.37 1xsa s VAL 50 Ca 0.62 1.33 -0.11 0.00 -2.93 0.00 0.00 61.98 60.88 1xsa s VAL 50 Cb -0.17 -4.00 0.04 0.00 -1.53 0.00 0.00 36.38 30.72 1xsa s VAL 50 CO 0.56 0.18 1.12 -1.61 -3.33 0.00 0.00 175.10 172.02 1xsa s GLU 51 N 1.34 2.56 0.00 1.54 2.02 -1.26 -4.81 118.70 120.08 1xsa s GLU 51 Ca 0.33 0.32 0.02 0.00 0.02 0.00 0.00 54.97 55.66 1xsa s GLU 51 Cb -0.17 -2.01 0.12 0.00 0.10 0.00 0.00 34.13 32.17 1xsa s GLU 51 CO 0.14 -1.21 0.55 -0.35 0.02 0.00 0.00 175.26 174.41 1xsa n PRO 52 N -3.09 0.43 -0.55 0.39 -0.04 -1.26 -2.35 135.00 128.52 1xsa n PRO 52 Ca 0.07 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.53 1xsa n PRO 52 Cb 0.58 -1.07 0.00 0.00 -0.04 0.00 0.00 33.50 32.97 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 -0.08 0.60 0.00 0.55 0.00 -1.26 -5.10 105.19 99.90 1xsa n GLY 53 Ca 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 46.02 45.99 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 0.02 1.92 -4.54 1.61 -0.58 -0.99 -5.15 120.64 112.94 1xsa n GLU 54 Ca 0.00 0.00 -0.26 0.00 -0.42 0.00 0.00 57.16 56.48 1xsa n GLU 54 Cb 0.69 0.00 -0.09 0.00 -0.57 0.00 0.00 31.44 31.47 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 -0.79 2.96 -0.01 1.62 3.68 -1.26 -4.90 116.67 117.97 1xsa s ASP 55 Ca 0.00 -1.54 -0.18 0.00 2.13 0.00 0.00 52.55 52.96 1xsa s ASP 55 Cb 0.00 0.23 -0.10 0.00 -1.45 0.00 0.00 42.92 41.61 1xsa s ASP 55 CO 0.00 -0.77 0.84 0.44 0.13 0.00 0.00 175.17 175.81 1xsa h ASP 56 N 1.82 -0.54 -0.29 -0.34 3.32 -1.98 -1.31 116.42 117.10 1xsa h ASP 56 Ca -0.39 0.02 -0.13 0.00 0.02 0.00 0.00 57.03 56.55 1xsa h ASP 56 Cb 1.27 0.14 -0.00 0.00 0.22 0.00 0.00 39.33 40.95 1xsa h ASP 56 CO 0.66 -0.21 -0.32 0.25 -1.72 0.00 0.00 179.24 177.90 1xsa h LEU 57 N -0.99 0.77 -1.58 1.55 5.85 -1.97 -2.26 115.31 116.69 1xsa h LEU 57 Ca -0.07 -0.48 0.14 0.00 0.84 0.00 0.00 57.88 58.31 1xsa h LEU 57 Cb 0.49 -0.22 -0.05 0.00 0.37 0.00 0.00 40.66 41.25 1xsa h LEU 57 CO 0.11 1.10 0.49 -0.33 -0.34 0.00 0.00 178.44 179.47 1xsa h GLU 58 N 0.46 0.42 -0.50 1.25 4.39 -1.97 0.83 114.58 119.45 1xsa h GLU 58 Ca 0.04 -0.03 -0.07 0.00 0.34 0.00 0.00 59.36 59.64 1xsa h GLU 58 Cb 0.89 -0.09 -0.02 0.00 -0.10 0.00 0.00 28.75 29.43 1xsa h GLU 58 CO 0.08 0.28 0.03 1.15 -1.16 0.00 0.00 179.01 179.38 1xsa h THR 59 N 0.43 1.26 -0.43 1.13 2.02 -0.81 0.89 112.91 117.40 1xsa h THR 59 Ca 0.36 -1.03 -0.04 0.00 0.77 0.00 0.00 66.41 66.46 1xsa h THR 59 Cb 0.79 0.93 -0.02 0.00 -1.74 0.00 0.00 68.15 68.12 1xsa h THR 59 CO -0.11 0.37 0.10 0.00 0.37 0.00 0.00 175.52 176.24 1xsa h ALA 60 N 0.95 0.56 -0.54 6.16 0.00 0.69 0.21 119.26 127.29 1xsa h ALA 60 Ca 0.15 -0.20 -0.03 0.00 0.00 0.00 0.00 54.91 54.83 1xsa h ALA 60 Cb 0.48 -0.16 -0.03 0.00 0.00 0.00 0.00 17.79 18.08 1xsa h ALA 60 CO 0.02 0.24 0.21 -0.07 0.00 0.00 0.00 179.25 179.65 1xsa h LEU 61 N 0.55 0.71 -0.14 0.00 3.38 0.76 0.73 115.31 121.30 1xsa h LEU 61 Ca 0.13 -0.09 -0.01 0.00 0.09 0.00 0.00 57.88 58.01 1xsa h LEU 61 Cb 0.32 -0.18 -0.01 0.00 0.09 0.00 0.00 40.66 40.88 1xsa h LEU 61 CO 0.00 0.65 0.06 -0.09 0.09 0.00 0.00 178.44 179.15 1xsa h ARG 62 N 0.77 0.21 -0.32 1.13 2.43 0.18 0.13 114.38 118.91 1xsa h ARG 62 Ca 0.18 -0.04 -0.10 0.00 -0.81 0.00 0.00 59.98 59.21 1xsa h ARG 62 Cb 0.16 -0.03 -0.01 0.00 -0.42 0.00 0.00 29.97 29.67 1xsa h ARG 62 CO -0.02 0.30 -0.20 0.00 -1.51 0.00 0.00 179.97 178.54 1xsa h ALA 63 N 0.90 0.46 -0.40 2.80 0.00 -0.03 0.85 119.26 123.83 1xsa h ALA 63 Ca 0.05 -0.36 0.07 0.00 0.00 0.00 0.00 54.91 54.66 1xsa h ALA 63 Cb 0.17 -0.11 -0.06 0.00 0.00 0.00 0.00 17.79 17.79 1xsa h ALA 63 CO -0.00 0.41 0.04 1.15 0.00 0.00 0.00 179.25 180.85 1xsa h THR 64 N 0.47 0.75 -0.02 0.00 2.02 0.63 3.21 112.91 119.97 1xsa h THR 64 Ca 0.07 -0.06 -0.21 0.00 0.77 0.00 0.00 66.41 66.99 1xsa h THR 64 Cb 0.75 0.57 -0.00 0.00 -1.74 0.00 0.00 68.15 67.73 1xsa h THR 64 CO 0.06 0.03 -0.87 -0.61 0.37 0.00 0.00 175.52 174.50 1xsa h GLN 65 N 0.16 0.33 0.00 6.66 4.15 0.33 -1.23 115.11 125.51 1xsa h GLN 65 Ca 0.20 -0.34 -0.09 0.00 0.77 0.00 0.00 58.65 59.19 1xsa h GLN 65 Cb 0.26 0.09 -0.01 0.00 0.21 0.00 0.00 27.48 28.03 1xsa h GLN 65 CO -0.29 1.02 -0.62 1.49 -1.93 0.00 0.00 178.83 178.50 1xsa h GLU 66 N 0.20 0.00 -0.56 1.69 4.57 0.17 -1.21 114.58 119.44 1xsa h GLU 66 Ca -0.06 0.00 -0.11 0.00 -1.18 0.00 0.00 59.36 58.01 1xsa h GLU 66 Cb 1.49 0.00 -0.02 0.00 -0.16 0.00 0.00 28.75 30.06 1xsa h GLU 66 CO 0.14 0.66 -0.08 0.93 -1.18 0.00 0.00 179.01 179.48 1xsa h GLU 67 N -1.00 1.03 -0.00 1.92 5.08 0.57 -2.50 114.58 119.68 1xsa h GLU 67 Ca -0.14 -0.37 0.00 0.00 -1.00 0.00 0.00 59.36 57.85 1xsa h GLU 67 Cb 0.89 -0.07 0.00 0.00 0.50 0.00 0.00 28.75 30.06 1xsa h GLU 67 CO -0.09 1.06 -0.44 0.00 -1.00 0.00 0.00 179.01 178.54 1xsa n ALA 68 N -2.50 3.29 -1.07 3.43 0.00 -1.06 -4.26 120.51 118.34 1xsa n ALA 68 Ca 0.02 -0.35 -0.02 0.00 0.00 0.00 0.00 53.44 53.08 1xsa n ALA 68 Cb 0.39 -0.40 -0.01 0.00 0.00 0.00 0.00 19.45 19.43 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 1.18 0.56 3.40 0.00 0.00 0.36 0.10 105.19 110.80 1xsa n GLY 69 Ca 0.03 -0.90 -0.36 0.00 0.00 0.00 0.00 46.02 44.79 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 -2.08 4.06 0.65 -0.61 1.01 -0.50 -4.14 121.20 119.61 1xsa s ILE 70 Ca 0.00 -0.30 -0.11 0.00 0.00 0.00 0.00 60.65 60.24 1xsa s ILE 70 Cb 0.00 -2.91 -0.01 0.00 0.01 0.00 0.00 42.46 39.54 1xsa s ILE 70 CO 0.00 0.33 1.05 -1.83 0.00 0.00 0.00 174.94 174.49 1xsa s GLU 71 N 1.57 3.24 0.45 2.79 -1.05 -1.26 -1.53 118.70 122.90 1xsa s GLU 71 Ca 0.06 0.58 0.21 0.00 -0.15 0.00 0.00 54.97 55.67 1xsa s GLU 71 Cb -0.15 -2.07 1.05 0.00 -0.44 0.00 0.00 34.13 32.52 1xsa s GLU 71 CO 0.02 -0.78 1.92 0.00 0.95 0.00 0.00 175.26 177.37 1xsa h ALA 72 N -0.45 1.24 -0.84 -0.84 0.00 -1.87 -2.76 119.26 113.75 1xsa h ALA 72 Ca -0.45 -0.22 0.16 0.00 0.00 0.00 0.00 54.91 54.40 1xsa h ALA 72 Cb 1.22 -0.04 -0.06 0.00 0.00 0.00 0.00 17.79 18.91 1xsa h ALA 72 CO 0.63 0.30 0.55 0.78 0.00 0.00 0.00 179.25 181.51 1xsa h GLY 73 N 1.26 0.94 -1.48 0.00 0.00 -2.02 0.32 103.07 102.09 1xsa h GLY 73 Ca -0.00 -0.23 0.00 0.00 0.00 0.00 0.00 47.33 47.10 1xsa h GLY 73 CO 0.03 0.06 0.00 0.61 0.00 0.00 0.00 176.54 177.24 1xsa n GLN 74 N -4.52 2.12 -4.74 4.80 10.64 -1.05 -4.88 117.38 119.75 1xsa n GLN 74 Ca 0.17 -1.64 -0.31 0.00 -1.83 0.00 0.00 57.00 53.38 1xsa n GLN 74 Cb 0.54 -1.47 -0.13 0.00 -0.86 0.00 0.00 30.24 28.33 1xsa n GLN 74 CO 0.00 0.00 0.00 -0.51 -1.83 0.00 0.00 177.06 174.72 1xsa s LEU 75 N -1.90 2.66 -0.29 2.61 1.43 0.11 -1.12 118.68 122.18 1xsa s LEU 75 Ca 0.33 -0.34 -0.05 0.00 -1.03 0.00 0.00 54.13 53.04 1xsa s LEU 75 Cb 0.20 -1.55 0.03 0.00 0.03 0.00 0.00 46.19 44.90 1xsa s LEU 75 CO 0.31 0.29 0.04 -0.89 0.23 0.00 0.00 176.35 176.33 1xsa s THR 76 N -0.86 3.52 -0.82 5.49 2.01 -0.73 -4.82 115.64 119.43 1xsa s THR 76 Ca 0.14 -0.97 -0.25 0.00 0.31 0.00 0.00 61.69 60.91 1xsa s THR 76 Cb -0.11 -2.88 -0.04 0.00 0.01 0.00 0.00 72.50 69.49 1xsa s THR 76 CO 0.04 0.02 1.90 -0.63 -0.69 0.00 0.00 174.62 175.26 1xsa s ILE 77 N 1.40 3.44 0.52 1.82 -1.09 -1.26 -2.58 121.20 123.44 1xsa s ILE 77 Ca -0.00 -0.21 0.20 0.00 -2.23 0.00 0.00 60.65 58.40 1xsa s ILE 77 Cb -0.18 -4.03 0.33 0.00 -1.58 0.00 0.00 42.46 37.00 1xsa s ILE 77 CO 0.00 -0.97 2.08 0.40 -1.23 0.00 0.00 174.94 175.22 1xsa h ILE 78 N 7.13 0.88 0.00 2.92 5.03 -1.47 -3.46 117.51 128.55 1xsa h ILE 78 Ca -0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 64.86 64.73 1xsa h ILE 78 Cb 1.05 0.86 0.00 0.00 -3.03 0.00 0.00 36.82 35.70 1xsa h ILE 78 CO 1.22 0.00 0.00 -0.62 -0.68 0.00 0.00 178.15 178.07 1xsa n GLU 79 N -4.47 0.00 0.00 2.37 1.02 -1.21 -4.76 120.64 113.59 1xsa n GLU 79 Ca 0.03 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.17 1xsa n GLU 79 Cb 0.32 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 31.74 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 0.06 3.29 0.62 0.00 -1.26 -4.36 105.19 103.54 1xsa n GLY 80 Ca 0.00 -0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.67 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 3.01 -0.20 1.61 2.19 -1.26 -5.06 117.98 118.27 1xsa s PHE 81 Ca 0.00 -1.10 -0.04 0.00 0.33 0.00 0.00 56.93 56.12 1xsa s PHE 81 Cb 0.00 -2.11 0.10 0.00 -1.31 0.00 0.00 43.02 39.70 1xsa s PHE 81 CO 0.00 -0.60 0.30 0.21 1.83 0.00 0.00 175.22 176.96 1xsa s LYS 82 N 1.44 0.25 0.26 10.12 2.36 -1.26 -3.96 119.74 128.95 1xsa s LYS 82 Ca 0.04 0.51 -0.06 0.00 -2.55 0.00 0.00 55.97 53.91 1xsa s LYS 82 Cb -0.15 -0.57 -0.01 0.00 -1.05 0.00 0.00 37.83 36.04 1xsa s LYS 82 CO -0.03 -0.54 0.36 1.03 1.55 0.00 0.00 175.35 177.72 1xsa s ARG 83 N 2.45 1.54 -0.59 4.03 1.81 -1.25 -5.01 118.95 121.92 1xsa s ARG 83 Ca 0.07 -1.52 -0.23 0.00 -1.72 0.00 0.00 55.73 52.33 1xsa s ARG 83 Cb -0.15 0.40 0.05 0.00 -0.45 0.00 0.00 34.95 34.80 1xsa s ARG 83 CO -0.13 -0.60 0.94 -1.21 -0.68 0.00 0.00 175.30 173.62 1xsa s GLU 84 N -3.81 3.25 0.08 3.54 8.01 -1.26 -2.53 118.70 125.98 1xsa s GLU 84 Ca 0.30 -0.47 -0.31 0.00 0.01 0.00 0.00 54.97 54.50 1xsa s GLU 84 Cb 0.02 -4.11 -0.07 0.00 -4.31 0.00 0.00 34.13 25.66 1xsa s GLU 84 CO 0.13 -1.59 1.32 -1.17 0.01 0.00 0.00 175.26 173.97 1xsa s LEU 85 N 3.96 4.36 -0.02 1.80 2.96 7.83 -4.59 118.68 134.99 1xsa s LEU 85 Ca 0.27 2.20 0.03 0.00 -0.22 0.00 0.00 54.13 56.41 1xsa s LEU 85 Cb -0.14 -3.58 -0.01 0.00 0.50 0.00 0.00 46.19 42.96 1xsa s LEU 85 CO 0.16 -0.60 -0.12 0.20 -1.32 0.00 0.00 176.35 174.67 1xsa s ASN 86 N 1.17 1.42 0.19 3.68 0.02 -1.26 0.33 114.94 120.49 1xsa s ASN 86 Ca 0.62 -0.22 -0.17 0.00 -1.02 0.00 0.00 52.86 52.07 1xsa s ASN 86 Cb -0.34 -0.23 0.03 0.00 0.02 0.00 0.00 41.25 40.73 1xsa s ASN 86 CO 0.29 0.13 0.52 -0.72 0.02 0.00 0.00 177.10 177.34 1xsa s TYR 87 N -0.15 -0.12 -0.73 2.20 1.13 -1.18 -4.65 117.35 113.85 1xsa s TYR 87 Ca 0.02 -0.22 0.16 0.00 -1.41 0.00 0.00 57.07 55.62 1xsa s TYR 87 Cb -0.06 0.38 -0.17 0.00 -1.10 0.00 0.00 41.96 41.01 1xsa s TYR 87 CO -0.00 -0.91 0.67 1.33 -2.51 0.00 0.00 175.55 174.13 1xsa n VAL 88 N -0.34 0.00 0.00 -3.49 0.24 -1.26 -2.24 118.33 111.24 1xsa n VAL 88 Ca -0.10 -0.13 0.00 0.00 -2.04 0.00 0.00 64.34 62.07 1xsa n VAL 88 Cb 0.63 0.99 0.00 0.00 -1.47 0.00 0.00 33.84 33.98 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 -1.39 0.00 -1.55 2.33 0.00 -1.26 0.14 120.51 118.79 1xsa n ALA 89 Ca 0.03 0.00 -0.34 0.00 0.00 0.00 0.00 53.44 53.13 1xsa n ALA 89 Cb 0.25 0.00 0.04 0.00 0.00 0.00 0.00 19.45 19.74 1xsa n ALA 89 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 1xsa n ARG 90 N 0.00 2.59 -3.12 0.00 1.74 -1.26 -4.77 116.66 111.83 1xsa n ARG 90 Ca 0.00 -3.10 -0.19 0.00 -0.77 0.00 0.00 57.85 53.80 1xsa n ARG 90 Cb 0.00 -2.20 0.05 0.00 -1.02 0.00 0.00 32.46 29.29 1xsa n ARG 90 CO 0.00 0.00 0.00 -1.71 -1.52 0.00 0.00 177.63 174.40 1xsa n ASN 91 N -0.41 -5.40 -3.59 0.55 5.15 0.38 -4.97 115.26 106.97 1xsa n ASN 91 Ca 0.54 -0.33 -0.29 0.00 -0.60 0.00 0.00 54.58 53.90 1xsa n ASN 91 Cb 0.46 -4.13 -0.12 0.00 -0.53 0.00 0.00 39.78 35.46 1xsa n ASN 91 CO 0.00 0.00 0.00 -0.54 1.40 0.00 0.00 177.26 178.12 1xsa s LYS 92 N -5.76 0.99 -0.20 1.20 1.02 0.17 -5.02 119.74 112.14 1xsa s LYS 92 Ca 0.36 -1.79 -0.31 0.00 0.02 0.00 0.00 55.97 54.25 1xsa s LYS 92 Cb -0.16 -1.87 -0.08 0.00 -0.52 0.00 0.00 37.83 35.20 1xsa s LYS 92 CO 0.44 -1.21 2.12 -2.30 -0.92 0.00 0.00 175.35 173.49 1xsa n PRO 93 N 3.62 1.89 -4.16 -1.68 -0.02 -1.26 -4.25 135.00 129.15 1xsa n PRO 93 Ca 0.12 0.59 -0.13 0.00 -2.02 0.00 0.00 63.50 62.06 1xsa n PRO 93 Cb 0.37 -2.91 -0.11 0.00 -0.02 0.00 0.00 33.50 30.84 1xsa n PRO 93 CO 0.00 0.00 0.00 0.15 1.98 0.00 0.00 175.50 177.63 1xsa s LYS 94 N 5.66 0.79 0.06 -0.52 1.02 -0.95 -4.99 119.74 120.81 1xsa s LYS 94 Ca 1.00 -1.16 -0.15 0.00 0.02 0.00 0.00 55.97 55.68 1xsa s LYS 94 Cb -0.55 -0.38 -0.06 0.00 -0.52 0.00 0.00 37.83 36.32 1xsa s LYS 94 CO 0.43 0.04 0.48 0.99 -0.92 0.00 0.00 175.35 176.37 1xsa s THR 95 N -2.68 4.92 -0.01 2.17 2.01 -1.17 -3.13 115.64 117.75 1xsa s THR 95 Ca 0.05 0.90 -0.01 0.00 0.31 0.00 0.00 61.69 62.95 1xsa s THR 95 Cb -0.01 -3.76 0.01 0.00 0.01 0.00 0.00 72.50 68.75 1xsa s THR 95 CO -0.02 0.47 0.02 -0.69 -0.69 0.00 0.00 174.62 173.72 1xsa s VAL 96 N -1.20 -0.02 -0.13 3.82 1.01 1.00 0.91 120.40 125.80 1xsa s VAL 96 Ca 0.29 0.06 -0.02 0.00 0.00 0.00 0.00 61.98 62.30 1xsa s VAL 96 Cb -0.17 -0.05 -0.03 0.00 0.00 0.00 0.00 36.38 36.13 1xsa s VAL 96 CO 0.17 0.02 -0.05 -0.63 0.00 0.00 0.00 175.10 174.61 1xsa s ILE 97 N 0.30 3.83 -0.11 2.22 1.01 1.00 1.08 121.20 130.52 1xsa s ILE 97 Ca -0.02 -0.39 0.02 0.00 0.00 0.00 0.00 60.65 60.25 1xsa s ILE 97 Cb -0.04 -2.65 -0.01 0.00 0.01 0.00 0.00 42.46 39.78 1xsa s ILE 97 CO -0.01 0.52 -0.19 -0.31 0.00 0.00 0.00 174.94 174.96 1xsa s TYR 98 N 0.04 2.68 0.19 3.97 1.51 -1.05 0.12 117.35 124.80 1xsa s TYR 98 Ca -0.00 -0.86 0.10 0.00 -1.01 0.00 0.00 57.07 55.30 1xsa s TYR 98 Cb -0.13 -1.77 -0.04 0.00 -0.11 0.00 0.00 41.96 39.90 1xsa s TYR 98 CO 0.03 -0.32 -0.16 -1.58 -1.11 0.00 0.00 175.55 172.41 1xsa s TRP 99 N 0.34 2.49 -0.00 2.71 0.51 -0.95 -3.90 118.94 120.15 1xsa s TRP 99 Ca -0.15 -0.28 -0.25 0.00 -2.12 0.00 0.00 56.10 53.30 1xsa s TRP 99 Cb -0.17 -1.23 -0.04 0.00 -0.81 0.00 0.00 33.47 31.22 1xsa s TRP 99 CO 0.07 0.51 0.76 -0.51 -0.51 0.00 0.00 176.95 177.27 1xsa s LEU 100 N -2.76 4.39 -0.02 2.99 1.43 -1.25 0.40 118.68 123.86 1xsa s LEU 100 Ca 0.23 1.36 -0.05 0.00 -1.03 0.00 0.00 54.13 54.64 1xsa s LEU 100 Cb -0.08 -3.20 0.00 0.00 0.03 0.00 0.00 46.19 42.94 1xsa s LEU 100 CO 0.13 -0.06 0.11 0.00 0.23 0.00 0.00 176.35 176.76 1xsa s ALA 101 N 0.39 -0.26 -0.06 4.21 0.00 -0.79 -1.08 121.76 124.17 1xsa s ALA 101 Ca 0.39 0.04 0.04 0.00 0.00 0.00 0.00 51.96 52.43 1xsa s ALA 101 Cb -0.19 -0.04 0.00 0.00 0.00 0.00 0.00 23.12 22.89 1xsa s ALA 101 CO 0.21 -0.13 -0.17 -2.00 0.00 0.00 0.00 175.76 173.67 1xsa s GLU 102 N -0.70 2.05 -0.47 0.00 2.12 -1.07 -2.31 118.70 118.33 1xsa s GLU 102 Ca -0.08 -0.62 -0.28 0.00 0.36 0.00 0.00 54.97 54.36 1xsa s GLU 102 Cb -0.05 -1.69 0.03 0.00 0.26 0.00 0.00 34.13 32.68 1xsa s GLU 102 CO 0.01 0.17 1.07 0.14 -0.54 0.00 0.00 175.26 176.11 1xsa s VAL 103 N 0.28 4.30 -1.15 3.70 -7.23 -1.18 -1.77 120.40 117.36 1xsa s VAL 103 Ca -0.10 1.10 0.11 0.00 -1.81 0.00 0.00 61.98 61.27 1xsa s VAL 103 Cb -0.14 -4.55 0.13 0.00 0.56 0.00 0.00 36.38 32.38 1xsa s VAL 103 CO 0.04 -0.94 1.32 2.29 -0.31 0.00 0.00 175.10 177.50 1xsa n LYS 104 N 7.60 0.05 -3.43 4.82 2.85 -0.27 -4.10 118.16 125.68 1xsa n LYS 104 Ca 0.10 0.27 -0.43 0.00 -1.05 0.00 0.00 58.31 57.20 1xsa n LYS 104 Cb 0.49 -1.50 -0.07 0.00 -0.65 0.00 0.00 35.03 33.30 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 -2.85 5.97 0.54 -5.58 -0.00 -1.26 -4.90 116.67 108.58 1xsa s ASP 105 Ca 0.07 -1.92 0.23 0.00 -0.00 0.00 0.00 52.55 50.93 1xsa s ASP 105 Cb 0.07 -2.11 1.41 0.00 -0.00 0.00 0.00 42.92 42.29 1xsa s ASP 105 CO 0.19 -0.76 2.06 0.22 -0.00 0.00 0.00 175.17 176.88 1xsa h TYR 106 N 8.58 0.00 -0.56 4.23 5.03 -1.98 0.18 116.97 132.46 1xsa h TYR 106 Ca -0.23 0.00 -0.07 0.00 2.58 0.00 0.00 58.73 61.01 1xsa h TYR 106 Cb 1.08 0.00 -0.04 0.00 1.55 0.00 0.00 36.73 39.32 1xsa h TYR 106 CO 0.70 0.00 0.08 -0.40 -1.32 0.00 0.00 178.16 177.22 1xsa n ASP 107 N -4.31 5.02 -4.36 -2.11 3.85 -1.26 -5.02 116.55 108.35 1xsa n ASP 107 Ca 0.04 -3.07 -0.40 0.00 -0.71 0.00 0.00 54.79 50.65 1xsa n ASP 107 Cb 0.40 -0.68 0.01 0.00 -1.35 0.00 0.00 41.12 39.51 1xsa n ASP 107 CO 0.00 0.00 0.00 0.55 -1.01 0.00 0.00 177.20 176.74 1xsa n VAL 108 N 0.10 1.09 -3.11 2.12 3.14 0.62 -4.85 118.33 117.45 1xsa n VAL 108 Ca 0.31 -0.50 -0.43 0.00 -2.96 0.00 0.00 64.34 60.76 1xsa n VAL 108 Cb 1.20 -0.28 -0.06 0.00 -1.06 0.00 0.00 33.84 33.63 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 -1.38 3.22 -0.91 1.45 2.56 -1.26 -4.98 118.70 117.40 1xsa s GLU 109 Ca 0.62 -0.55 -0.24 0.00 0.00 0.00 0.00 54.97 54.79 1xsa s GLU 109 Cb -0.54 -4.01 0.01 0.00 2.00 0.00 0.00 34.13 31.59 1xsa s GLU 109 CO 0.61 -1.13 1.59 0.42 -0.56 0.00 0.00 175.26 176.19 1xsa s ILE 110 N 2.85 3.71 0.06 -3.70 -1.09 -1.26 -4.60 121.20 117.17 1xsa s ILE 110 Ca 0.20 -0.38 -0.18 0.00 -2.23 0.00 0.00 60.65 58.07 1xsa s ILE 110 Cb -0.16 -4.66 -0.07 0.00 -1.58 0.00 0.00 42.46 36.00 1xsa s ILE 110 CO 0.16 -1.57 0.54 -0.60 -1.23 0.00 0.00 174.94 172.24 1xsa s ARG 111 N 5.83 4.14 -0.47 2.79 3.00 0.29 -4.85 118.95 129.68 1xsa s ARG 111 Ca 0.52 0.67 0.01 0.00 -1.00 0.00 0.00 55.73 55.94 1xsa s ARG 111 Cb -0.04 -3.22 0.12 0.00 0.00 0.00 0.00 34.95 31.81 1xsa s ARG 111 CO -0.01 0.64 0.22 -0.51 0.00 0.00 0.00 175.30 175.65 1xsa s LEU 112 N -1.14 4.80 1.03 -0.88 1.43 -1.26 0.14 118.68 122.79 1xsa s LEU 112 Ca 0.28 -2.55 -0.12 0.00 -1.03 0.00 0.00 54.13 50.72 1xsa s LEU 112 Cb -0.19 -1.71 0.21 0.00 0.03 0.00 0.00 46.19 44.53 1xsa s LEU 112 CO 0.18 -0.36 1.08 -0.44 0.23 0.00 0.00 176.35 177.04 1xsa s SER 113 N 0.64 2.11 -0.94 2.29 0.01 -0.94 -4.61 113.70 112.25 1xsa s SER 113 Ca 0.14 1.72 -0.27 0.00 1.31 0.00 0.00 55.95 58.85 1xsa s SER 113 Cb -0.22 -2.36 -0.22 0.00 0.21 0.00 0.00 66.02 63.43 1xsa s SER 113 CO -0.04 -3.53 2.49 1.57 0.41 0.00 0.00 173.24 174.14 1xsa n HIS 114 N -4.49 0.47 0.00 2.43 -0.00 -1.26 -3.02 115.22 109.35 1xsa n HIS 114 Ca 0.07 0.32 0.00 0.00 0.46 0.00 0.00 57.72 58.57 1xsa n HIS 114 Cb 0.54 -2.06 0.00 0.00 -0.12 0.00 0.00 29.99 28.35 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 7.70 0.00 -4.89 1.57 1.02 -1.26 -5.04 120.64 119.74 1xsa n GLU 115 Ca 0.62 0.00 -0.31 0.00 -0.02 0.00 0.00 57.16 57.45 1xsa n GLU 115 Cb 0.04 0.00 -0.14 0.00 -0.02 0.00 0.00 31.44 31.32 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 2.48 -0.03 -0.32 3.76 -1.17 -4.19 115.29 115.83 1xsa s HIS 116 Ca 0.00 -0.31 0.04 0.00 -0.15 0.00 0.00 55.06 54.63 1xsa s HIS 116 Cb 0.00 -1.48 0.06 0.00 1.11 0.00 0.00 32.58 32.27 1xsa s HIS 116 CO 0.00 0.15 0.96 0.94 -0.85 0.00 0.00 174.74 175.94 1xsa n GLN 117 N 1.90 2.13 -3.78 1.40 7.27 -1.14 -4.62 117.38 120.54 1xsa n GLN 117 Ca -0.16 -1.55 -0.13 0.00 0.07 0.00 0.00 57.00 55.22 1xsa n GLN 117 Cb 0.52 -1.01 -0.12 0.00 2.41 0.00 0.00 30.24 32.04 1xsa n GLN 117 CO 0.00 0.00 0.00 0.00 0.07 0.00 0.00 177.06 177.13 1xsa s ALA 118 N -1.19 -0.51 -0.17 1.69 0.00 -1.15 -4.97 121.76 115.46 1xsa s ALA 118 Ca 0.06 0.69 -0.15 0.00 0.00 0.00 0.00 51.96 52.56 1xsa s ALA 118 Cb 0.05 -0.42 0.05 0.00 0.00 0.00 0.00 23.12 22.80 1xsa s ALA 118 CO 0.01 -0.13 0.46 1.52 0.00 0.00 0.00 175.76 177.62 1xsa s TYR 119 N 0.44 -0.52 0.02 0.00 1.13 -1.26 -0.79 117.35 116.38 1xsa s TYR 119 Ca -0.03 1.24 -0.05 0.00 -1.41 0.00 0.00 57.07 56.83 1xsa s TYR 119 Cb -0.04 0.19 -0.01 0.00 -1.10 0.00 0.00 41.96 41.00 1xsa s TYR 119 CO -0.02 -0.25 0.08 1.03 -2.51 0.00 0.00 175.55 173.88 1xsa s ARG 120 N 0.36 0.50 -0.44 -3.49 0.52 -1.01 -4.98 118.95 110.40 1xsa s ARG 120 Ca -0.01 -0.63 -0.12 0.00 -0.52 0.00 0.00 55.73 54.46 1xsa s ARG 120 Cb -0.04 0.20 0.07 0.00 0.52 0.00 0.00 34.95 35.71 1xsa s ARG 120 CO -0.01 -0.12 0.31 -1.58 0.02 0.00 0.00 175.30 173.93 1xsa s TRP 121 N -2.04 3.30 0.41 -0.53 0.52 -1.26 -2.49 118.94 116.85 1xsa s TRP 121 Ca -0.10 -1.27 0.04 0.00 0.02 0.00 0.00 56.10 54.79 1xsa s TRP 121 Cb -0.05 -3.03 -0.04 0.00 -1.15 0.00 0.00 33.47 29.21 1xsa s TRP 121 CO -0.02 -0.82 0.06 -0.51 0.02 0.00 0.00 176.95 175.68 1xsa s LEU 122 N 1.52 2.25 0.00 2.99 1.43 0.92 -4.77 118.68 123.02 1xsa s LEU 122 Ca 0.03 -1.55 -0.03 0.00 -1.03 0.00 0.00 54.13 51.56 1xsa s LEU 122 Cb -0.23 -0.46 0.09 0.00 0.03 0.00 0.00 46.19 45.62 1xsa s LEU 122 CO 0.04 -0.76 0.58 0.61 0.23 0.00 0.00 176.35 177.05 1xsa n GLY 123 N -0.95 -0.03 0.08 -3.19 0.00 -1.26 0.47 105.19 100.31 1xsa n GLY 123 Ca -0.08 -1.88 -0.10 0.00 0.00 0.00 0.00 46.02 43.95 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 0.01 0.35 0.99 5.85 -1.91 0.41 115.31 121.02 1xsa h LEU 124 Ca -0.19 0.02 -0.02 0.00 0.84 0.00 0.00 57.88 58.53 1xsa h LEU 124 Cb 0.62 0.02 0.00 0.00 0.37 0.00 0.00 40.66 41.68 1xsa h LEU 124 CO 0.17 0.03 -0.17 1.05 -0.34 0.00 0.00 178.44 179.18 1xsa h GLU 125 N 0.09 -0.46 -0.29 1.25 4.11 -1.95 0.69 114.58 118.02 1xsa h GLU 125 Ca 0.06 0.03 -0.04 0.00 0.07 0.00 0.00 59.36 59.48 1xsa h GLU 125 Cb 0.05 0.10 -0.02 0.00 0.50 0.00 0.00 28.75 29.39 1xsa h GLU 125 CO -0.08 -0.29 -0.00 1.49 0.07 0.00 0.00 179.01 180.20 1xsa h GLU 126 N -0.50 0.44 0.00 1.06 4.81 -1.91 -0.42 114.58 118.06 1xsa h GLU 126 Ca -0.05 -0.08 -0.10 0.00 -0.13 0.00 0.00 59.36 59.00 1xsa h GLU 126 Cb 0.38 -0.07 -0.01 0.00 0.63 0.00 0.00 28.75 29.68 1xsa h GLU 126 CO 0.08 0.47 -0.46 0.00 -0.73 0.00 0.00 179.01 178.37 1xsa h ALA 127 N 1.58 1.07 -0.30 2.92 0.00 0.36 -2.88 119.26 122.02 1xsa h ALA 127 Ca 0.09 -0.41 -0.11 0.00 0.00 0.00 0.00 54.91 54.48 1xsa h ALA 127 Cb 0.28 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 17.99 1xsa h ALA 127 CO 0.01 0.57 -0.25 0.00 0.00 0.00 0.00 179.25 179.58 1xsa h GLN 129 N 0.45 0.02 -0.61 0.00 -0.00 -1.34 -2.64 115.11 111.00 1xsa h GLN 129 Ca 0.05 -0.01 -0.06 0.00 -0.00 0.00 0.00 58.65 58.64 1xsa h GLN 129 Cb 0.81 -0.00 -0.03 0.00 -0.00 0.00 0.00 27.48 28.26 1xsa h GLN 129 CO 0.06 0.32 0.14 -0.07 -0.00 0.00 0.00 178.83 179.28 1xsa h LEU 130 N -0.27 0.90 -0.76 0.06 3.38 -1.54 -2.60 115.31 114.49 1xsa h LEU 130 Ca 0.00 -0.18 0.10 0.00 0.09 0.00 0.00 57.88 57.89 1xsa h LEU 130 Cb 0.31 -0.24 -0.07 0.00 0.09 0.00 0.00 40.66 40.75 1xsa h LEU 130 CO 0.00 0.88 0.40 0.00 0.09 0.00 0.00 178.44 179.81 1xsa h ALA 131 N 1.23 1.07 0.00 1.53 0.00 -0.64 -3.36 119.26 119.09 1xsa h ALA 131 Ca 0.19 0.05 0.00 0.00 0.00 0.00 0.00 54.91 55.15 1xsa h ALA 131 Cb 0.34 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 18.06 1xsa h ALA 131 CO 0.00 -0.00 0.00 0.94 0.00 0.00 0.00 179.25 180.19 1xsa n GLN 132 N -4.82 0.00 -3.77 0.00 -0.06 -0.98 -4.86 117.38 102.89 1xsa n GLN 132 Ca 0.12 0.00 -0.36 0.00 -2.00 0.00 0.00 57.00 54.76 1xsa n GLN 132 Cb 0.28 -3.22 -0.07 0.00 -4.06 0.00 0.00 30.24 23.18 1xsa n GLN 132 CO 0.00 0.00 0.00 -0.06 -0.20 0.00 0.00 177.06 176.80 1xsa s PHE 133 N 0.00 3.54 0.07 3.69 0.08 -1.26 -5.00 117.98 119.10 1xsa s PHE 133 Ca 0.00 0.51 -0.28 0.00 0.12 0.00 0.00 56.93 57.29 1xsa s PHE 133 Cb 0.00 -2.08 -0.17 0.00 -0.57 0.00 0.00 43.02 40.20 1xsa s PHE 133 CO 0.00 0.54 1.64 -0.22 -0.10 0.00 0.00 175.22 177.08 1xsa h LYS 134 N 5.65 -0.43 -0.74 0.44 3.64 -1.93 0.45 116.57 123.67 1xsa h LYS 134 Ca -0.49 0.03 0.09 0.00 -1.27 0.00 0.00 60.65 59.01 1xsa h LYS 134 Cb 1.20 0.10 -0.05 0.00 -0.41 0.00 0.00 32.23 33.07 1xsa h LYS 134 CO 0.66 -0.26 0.48 0.93 -2.27 0.00 0.00 179.45 178.99 1xsa h GLU 135 N -0.48 0.66 -0.13 1.90 4.39 -1.95 0.78 114.58 119.74 1xsa h GLU 135 Ca -0.05 -0.04 -0.02 0.00 0.34 0.00 0.00 59.36 59.60 1xsa h GLU 135 Cb 0.37 -0.15 -0.00 0.00 -0.10 0.00 0.00 28.75 28.86 1xsa h GLU 135 CO 0.07 0.43 0.01 1.98 -1.16 0.00 0.00 179.01 180.35 1xsa h MET 136 N 0.68 0.23 -0.34 2.33 4.05 -1.72 0.58 114.93 120.73 1xsa h MET 136 Ca 0.33 -0.07 0.02 0.00 -0.28 0.00 0.00 59.70 59.70 1xsa h MET 136 Cb 0.41 -0.02 -0.02 0.00 -0.80 0.00 0.00 31.60 31.16 1xsa h MET 136 CO -0.12 0.45 0.19 -0.22 0.23 0.00 0.00 176.91 177.44 1xsa h LYS 137 N -0.02 0.38 -0.23 0.39 3.64 0.14 0.12 116.57 121.00 1xsa h LYS 137 Ca 0.04 -0.02 -0.09 0.00 -1.27 0.00 0.00 60.65 59.31 1xsa h LYS 137 Cb 0.34 -0.09 -0.01 0.00 -0.41 0.00 0.00 32.23 32.06 1xsa h LYS 137 CO 0.01 0.25 -0.23 0.00 -2.27 0.00 0.00 179.45 177.21 1xsa h ALA 138 N 1.16 1.19 -0.16 5.00 0.00 -0.80 0.81 119.26 126.45 1xsa h ALA 138 Ca 0.14 -0.32 0.00 0.00 0.00 0.00 0.00 54.91 54.73 1xsa h ALA 138 Cb 0.02 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 17.68 1xsa h ALA 138 CO -0.07 0.52 0.11 0.00 0.00 0.00 0.00 179.25 179.81 1xsa h ALA 139 N 1.39 0.21 -0.48 0.00 0.00 0.14 2.65 119.26 123.16 1xsa h ALA 139 Ca 0.06 -0.01 -0.11 0.00 0.00 0.00 0.00 54.91 54.85 1xsa h ALA 139 Cb 0.61 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 18.32 1xsa h ALA 139 CO 0.04 -0.31 -0.12 -0.07 0.00 0.00 0.00 179.25 178.79 1xsa h LEU 140 N 0.22 0.94 -0.01 0.00 3.38 -0.74 0.29 115.31 119.38 1xsa h LEU 140 Ca 0.06 -0.36 -0.01 0.00 0.09 0.00 0.00 57.88 57.66 1xsa h LEU 140 Cb -0.02 -0.26 -0.00 0.00 0.09 0.00 0.00 40.66 40.47 1xsa h LEU 140 CO -0.01 1.08 -0.01 -0.61 0.09 0.00 0.00 178.44 178.98 1xsa h GLN 141 N 0.78 0.03 -0.63 1.13 4.15 -0.30 0.27 115.11 120.55 1xsa h GLN 141 Ca 0.12 -0.02 -0.05 0.00 0.77 0.00 0.00 58.65 59.48 1xsa h GLN 141 Cb 0.68 0.00 -0.03 0.00 0.21 0.00 0.00 27.48 28.34 1xsa h GLN 141 CO 0.05 0.50 0.20 0.93 -1.93 0.00 0.00 178.83 178.58 1xsa h GLU 142 N -0.43 0.95 -0.41 1.69 4.39 0.46 -0.26 114.58 120.96 1xsa h GLU 142 Ca 0.00 -0.18 -0.03 0.00 0.34 0.00 0.00 59.36 59.49 1xsa h GLU 142 Cb 0.49 -0.15 -0.02 0.00 -0.10 0.00 0.00 28.75 28.97 1xsa h GLU 142 CO 0.00 0.81 0.13 0.78 -1.16 0.00 0.00 179.01 179.58 1xsa h GLY 143 N 1.03 0.69 0.77 -3.84 0.00 -0.32 -2.09 103.07 99.31 1xsa h GLY 143 Ca 0.21 -0.40 0.07 0.00 0.00 0.00 0.00 47.33 47.21 1xsa h GLY 143 CO -0.01 0.38 0.61 0.45 0.00 0.00 0.00 176.54 177.97 1xsa h HIS 144 N 0.53 1.11 -0.62 5.60 -0.00 0.36 -0.71 115.15 121.41 1xsa h HIS 144 Ca 0.13 0.03 0.08 0.00 -0.00 0.00 0.00 60.37 60.62 1xsa h HIS 144 Cb 0.25 -0.36 -0.07 0.00 -0.00 0.00 0.00 27.41 27.23 1xsa h HIS 144 CO 0.01 0.56 0.27 0.37 -0.00 0.00 0.00 177.93 179.14 1xsa h GLN 145 N 1.07 0.47 -0.09 2.45 5.75 -0.37 -0.32 115.11 124.06 1xsa h GLN 145 Ca 0.42 -0.03 -0.03 0.00 -0.15 0.00 0.00 58.65 58.86 1xsa h GLN 145 Cb 0.22 -0.11 -0.00 0.00 1.07 0.00 0.00 27.48 28.66 1xsa h GLN 145 CO -0.17 0.31 -0.06 0.35 -2.65 0.00 0.00 178.83 176.61 1xsa h PHE 146 N 0.48 0.24 -0.84 3.99 3.04 -0.96 -2.89 116.94 120.00 1xsa h PHE 146 Ca 0.31 -0.07 0.16 0.00 3.98 0.00 0.00 57.97 62.35 1xsa h PHE 146 Cb 0.33 -0.05 -0.10 0.00 2.56 0.00 0.00 35.95 38.69 1xsa h PHE 146 CO -0.14 0.59 0.40 -0.07 -2.02 0.00 0.00 178.31 177.08 1xsa h LEU 147 N -0.17 0.43 -2.00 0.59 3.38 -0.54 1.14 115.31 118.14 1xsa h LEU 147 Ca 0.02 0.11 -0.02 0.00 0.09 0.00 0.00 57.88 58.08 1xsa h LEU 147 Cb 0.54 0.05 -0.00 0.00 0.09 0.00 0.00 40.66 41.34 1xsa h LEU 147 CO 0.02 0.14 -0.10 0.00 0.09 0.00 0.00 178.44 178.59 1xsa n SER 149 N -3.69 0.27 -0.34 0.00 7.64 0.39 -4.26 113.62 113.63 1xsa n SER 149 Ca -0.02 -0.22 0.00 0.00 1.01 0.00 0.00 58.87 59.64 1xsa n SER 149 Cb 0.21 -0.17 0.00 0.00 -1.01 0.00 0.00 64.21 63.24 1xsa n SER 149 CO 0.00 0.00 0.00 -0.38 -3.01 0.00 0.00 175.04 171.65 1xsa n ILE 150 N -1.20 0.00 0.69 0.44 5.41 -0.23 -4.91 119.36 119.56 1xsa n ILE 150 Ca 0.12 0.00 0.04 0.00 1.00 0.00 0.00 62.75 63.91 1xsa n ILE 150 Cb 0.29 0.00 0.14 0.00 -0.71 0.00 0.00 39.64 39.36 1xsa n ILE 150 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 176.55 174.71 1xsa n GLU 151 N 0.00 2.08 -0.18 0.38 0.28 -1.26 -4.01 120.64 117.93 1xsa n GLU 151 Ca 0.00 -1.15 -0.08 0.00 -0.16 0.00 0.00 57.16 55.78 1xsa n GLU 151 Cb 0.00 -1.49 0.06 0.00 1.43 0.00 0.00 31.44 31.44 1xsa n GLU 151 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97 1xsa h ALA 152 N 3.20 0.89 -0.00 -1.84 0.00 -1.83 -3.52 119.26 116.16 1xsa h ALA 152 Ca 0.00 -0.31 0.00 0.00 0.00 0.00 0.00 54.91 54.60 1xsa h ALA 152 Cb 0.71 -0.21 0.00 0.00 0.00 0.00 0.00 17.79 18.29 1xsa h ALA 152 CO 0.09 0.65 0.00 1.28 0.00 0.00 0.00 179.25 181.27