#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 0.77 -6.24 1.61 0.13 -2.00 -3.48 132.00 122.79 1xsa h PRO 2 Ca 0.00 -0.56 -0.34 0.00 -0.87 0.00 0.00 66.00 64.23 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 1.18 -0.76 1.28 -0.23 0.00 0.00 178.00 179.47 1xsa n LEU 3 N -3.96 -1.18 0.00 1.56 4.77 -1.26 0.20 117.00 117.14 1xsa n LEU 3 Ca -0.06 -0.68 0.00 0.00 -0.03 0.00 0.00 56.01 55.24 1xsa n LEU 3 Cb 0.68 -1.08 0.00 0.00 -2.33 0.00 0.00 43.42 40.69 1xsa n LEU 3 CO 0.51 0.30 0.00 0.61 -1.33 0.00 0.00 177.39 177.48 1xsa n GLY 4 N -1.30 0.60 4.89 -0.72 0.00 -1.26 -4.70 105.19 102.70 1xsa n GLY 4 Ca -0.22 -0.28 0.00 0.00 0.00 0.00 0.00 46.02 45.52 1xsa n GLY 4 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1xsa n SER 5 N 0.51 0.00 -4.76 1.61 7.64 0.13 -4.88 113.62 113.86 1xsa n SER 5 Ca 0.00 0.00 -0.29 0.00 1.01 0.00 0.00 58.87 59.59 1xsa n SER 5 Cb 0.00 0.00 0.13 0.00 -1.01 0.00 0.00 64.21 63.33 1xsa n SER 5 CO 0.00 0.00 0.00 -0.04 -3.01 0.00 0.00 175.04 171.99 1xsa s MET 6 N 0.00 1.28 -0.19 1.43 1.00 -1.26 -4.59 119.30 116.96 1xsa s MET 6 Ca 0.00 0.53 -0.19 0.00 0.00 0.00 0.00 55.69 56.02 1xsa s MET 6 Cb 0.00 -1.84 -0.03 0.00 0.00 0.00 0.00 34.83 32.97 1xsa s MET 6 CO 0.00 -2.15 0.57 0.00 0.00 0.00 0.00 175.02 173.44 1xsa s ALA 7 N -3.12 3.54 0.00 3.03 0.00 -1.26 -4.96 121.76 118.98 1xsa s ALA 7 Ca 0.63 -0.33 0.00 0.00 0.00 0.00 0.00 51.96 52.26 1xsa s ALA 7 Cb -0.16 -2.88 0.00 0.00 0.00 0.00 0.00 23.12 20.08 1xsa s ALA 7 CO 0.55 -0.48 0.00 1.28 0.00 0.00 0.00 175.76 177.11 1xsa n LEU 8 N 4.86 0.46 -4.08 0.00 4.77 -1.26 -4.56 117.00 117.18 1xsa n LEU 8 Ca -0.03 0.11 -0.28 0.00 -0.03 0.00 0.00 56.01 55.78 1xsa n LEU 8 Cb 0.50 -0.30 -0.17 0.00 -2.33 0.00 0.00 43.42 41.12 1xsa n LEU 8 CO 0.43 -0.30 -0.50 0.00 -1.33 0.00 0.00 177.39 175.69 1xsa s ARG 9 N -0.60 2.26 0.41 3.23 1.70 -1.26 -0.81 118.95 123.88 1xsa s ARG 9 Ca 0.00 -0.59 0.08 0.00 -0.47 0.00 0.00 55.73 54.75 1xsa s ARG 9 Cb 0.00 -1.85 -0.03 0.00 -0.57 0.00 0.00 34.95 32.49 1xsa s ARG 9 CO 0.00 0.01 0.29 0.00 -1.08 0.00 0.00 175.30 174.52 1xsa s ALA 10 N 0.77 3.85 -0.02 7.88 0.00 1.36 -2.73 121.76 132.88 1xsa s ALA 10 Ca -0.11 -1.95 -0.03 0.00 0.00 0.00 0.00 51.96 49.87 1xsa s ALA 10 Cb -0.16 -0.79 0.00 0.00 0.00 0.00 0.00 23.12 22.18 1xsa s ALA 10 CO 0.02 -0.18 0.07 0.00 0.00 0.00 0.00 175.76 175.67 1xsa s GLY 12 N -0.31 1.47 -0.13 0.00 0.00 0.68 -2.75 107.32 106.28 1xsa s GLY 12 Ca -0.04 -1.56 0.00 0.00 0.00 0.00 0.00 44.72 43.12 1xsa s GLY 12 CO 0.00 -1.14 -0.14 1.08 0.00 0.00 0.00 173.10 172.90 1xsa s LEU 13 N -3.20 2.63 -0.97 0.66 1.43 -1.21 -1.92 118.68 116.10 1xsa s LEU 13 Ca 0.34 -0.37 -0.24 0.00 -1.03 0.00 0.00 54.13 52.82 1xsa s LEU 13 Cb 0.02 -1.59 -0.04 0.00 0.03 0.00 0.00 46.19 44.61 1xsa s LEU 13 CO 0.17 0.14 1.89 -0.63 0.23 0.00 0.00 176.35 178.15 1xsa s ILE 14 N 0.47 3.53 0.05 -0.59 -1.09 1.47 -4.60 121.20 120.45 1xsa s ILE 14 Ca -0.10 -0.54 -0.30 0.00 -2.23 0.00 0.00 60.65 57.48 1xsa s ILE 14 Cb -0.16 -4.24 -0.04 0.00 -1.58 0.00 0.00 42.46 36.44 1xsa s ILE 14 CO 0.05 -1.09 1.01 -0.63 -1.23 0.00 0.00 174.94 173.05 1xsa s ILE 15 N 9.55 4.59 -0.00 2.92 1.01 -1.26 -1.89 121.20 136.11 1xsa s ILE 15 Ca 0.67 1.96 -0.20 0.00 0.00 0.00 0.00 60.65 63.08 1xsa s ILE 15 Cb -0.05 -4.25 0.04 0.00 0.01 0.00 0.00 42.46 38.21 1xsa s ILE 15 CO 0.01 0.21 0.45 0.72 0.00 0.00 0.00 174.94 176.32 1xsa s PHE 16 N 0.62 -0.34 -0.09 3.97 -0.12 -0.88 -1.80 117.98 119.34 1xsa s PHE 16 Ca 0.51 0.48 0.03 0.00 -0.05 0.00 0.00 56.93 57.90 1xsa s PHE 16 Cb -0.23 0.23 0.01 0.00 -0.63 0.00 0.00 43.02 42.39 1xsa s PHE 16 CO 0.29 -0.52 -0.17 0.50 -0.05 0.00 0.00 175.22 175.27 1xsa s ARG 17 N -1.72 2.36 -0.16 1.99 3.52 0.24 -3.31 118.95 121.87 1xsa s ARG 17 Ca -0.10 -0.63 -0.07 0.00 -0.13 0.00 0.00 55.73 54.80 1xsa s ARG 17 Cb -0.02 -1.89 -0.04 0.00 -1.56 0.00 0.00 34.95 31.43 1xsa s ARG 17 CO 0.03 0.05 0.07 -0.98 -0.81 0.00 0.00 175.30 173.67 1xsa s ARG 18 N 0.66 3.79 0.71 5.12 1.70 -1.25 0.12 118.95 129.79 1xsa s ARG 18 Ca -0.13 -0.30 -0.02 0.00 -0.47 0.00 0.00 55.73 54.81 1xsa s ARG 18 Cb -0.16 -3.18 0.14 0.00 -0.57 0.00 0.00 34.95 31.19 1xsa s ARG 18 CO 0.04 0.41 0.97 0.00 -1.08 0.00 0.00 175.30 175.64 1xsa h LEU 20 N 0.00 0.77 -7.42 0.00 3.38 -1.99 -3.46 115.31 106.59 1xsa h LEU 20 Ca -0.32 -0.03 0.15 0.00 0.09 0.00 0.00 57.88 57.76 1xsa h LEU 20 Cb 1.15 -0.19 -0.11 0.00 0.09 0.00 0.00 40.66 41.60 1xsa h LEU 20 CO 0.33 0.58 0.47 -0.51 0.09 0.00 0.00 178.44 179.41 1xsa s ILE 21 N -5.71 0.00 0.37 1.22 1.10 -1.26 -5.04 121.20 111.88 1xsa s ILE 21 Ca -0.10 -0.42 -0.28 0.00 -0.51 0.00 0.00 60.65 59.34 1xsa s ILE 21 Cb 0.17 -1.62 -0.11 0.00 0.15 0.00 0.00 42.46 41.05 1xsa s ILE 21 CO 0.77 0.00 1.35 -2.65 -2.11 0.00 0.00 174.94 172.30 1xsa n PRO 22 N -0.39 2.25 0.00 3.50 -0.02 -1.26 -4.06 135.00 135.02 1xsa n PRO 22 Ca -0.07 0.79 0.00 0.00 -2.02 0.00 0.00 63.50 62.20 1xsa n PRO 22 Cb 0.61 -2.44 0.00 0.00 -0.02 0.00 0.00 33.50 31.65 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 0.42 0.00 -0.11 -0.52 4.76 -1.26 -4.84 118.16 116.61 1xsa n LYS 23 Ca 0.04 0.00 -0.14 0.00 -2.87 0.00 0.00 58.31 55.34 1xsa n LYS 23 Cb 0.37 0.00 -0.14 0.00 -1.84 0.00 0.00 35.03 33.43 1xsa n LYS 23 CO 0.00 0.00 0.00 1.33 -1.37 0.00 0.00 177.40 177.36 1xsa n VAL 24 N 0.00 1.46 -0.34 -0.18 0.24 -1.26 -4.87 118.33 113.38 1xsa n VAL 24 Ca 0.00 -0.71 0.00 0.00 -2.04 0.00 0.00 64.34 61.59 1xsa n VAL 24 Cb 0.00 -1.00 0.00 0.00 -1.47 0.00 0.00 33.84 31.37 1xsa n VAL 24 CO 0.00 0.00 0.00 -0.67 -2.14 0.00 0.00 176.83 174.02 1xsa n ASP 25 N -3.04 0.00 -0.07 -1.34 4.64 -1.26 -4.93 116.55 110.55 1xsa n ASP 25 Ca -0.39 -0.17 0.15 0.00 -1.38 0.00 0.00 54.79 53.00 1xsa n ASP 25 Cb 1.07 0.00 0.74 0.00 -1.04 0.00 0.00 41.12 41.88 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 0.26 -1.48 1.67 3.02 -1.26 -4.99 115.26 112.48 1xsa n ASN 26 Ca 0.00 -0.59 0.05 0.00 -0.03 0.00 0.00 54.58 54.01 1xsa n ASN 26 Cb 0.04 -0.12 -0.03 0.00 -0.61 0.00 0.00 39.78 39.07 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 -1.01 -7.38 0.07 6.41 3.02 -1.26 -4.35 115.26 110.76 1xsa n ASN 27 Ca 0.17 1.57 0.03 0.00 -0.03 0.00 0.00 54.58 56.32 1xsa n ASN 27 Cb 0.23 -4.72 0.42 0.00 -0.61 0.00 0.00 39.78 35.10 1xsa n ASN 27 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1xsa h ALA 28 N -0.31 1.63 -2.54 5.41 0.00 -1.88 -3.42 119.26 118.16 1xsa h ALA 28 Ca -0.05 -0.10 -0.53 0.00 0.00 0.00 0.00 54.91 54.23 1xsa h ALA 28 Cb 0.97 -0.12 -0.00 0.00 0.00 0.00 0.00 17.79 18.64 1xsa h ALA 28 CO 0.02 0.29 0.46 0.42 0.00 0.00 0.00 179.25 180.44 1xsa s ILE 29 N -5.14 4.23 0.07 0.00 -1.09 -1.26 0.12 121.20 118.13 1xsa s ILE 29 Ca -0.07 1.74 0.04 0.00 -2.23 0.00 0.00 60.65 60.13 1xsa s ILE 29 Cb 0.16 -4.11 -0.03 0.00 -1.58 0.00 0.00 42.46 36.90 1xsa s ILE 29 CO 0.73 0.21 -0.11 -1.61 -1.23 0.00 0.00 174.94 172.93 1xsa s GLU 30 N 0.40 0.77 -0.01 2.79 0.41 0.32 -4.44 118.70 118.94 1xsa s GLU 30 Ca 0.52 -0.99 0.04 0.00 -0.41 0.00 0.00 54.97 54.13 1xsa s GLU 30 Cb -0.27 -0.61 -0.03 0.00 -1.78 0.00 0.00 34.13 31.44 1xsa s GLU 30 CO 0.31 0.12 -0.10 -0.06 -0.49 0.00 0.00 175.26 175.03 1xsa s PHE 31 N -1.71 2.80 -0.33 1.61 0.08 2.01 0.80 117.98 123.24 1xsa s PHE 31 Ca -0.01 -0.09 -0.09 0.00 0.12 0.00 0.00 56.93 56.86 1xsa s PHE 31 Cb -0.07 -1.60 0.02 0.00 -0.57 0.00 0.00 43.02 40.79 1xsa s PHE 31 CO 0.01 0.31 0.15 -1.17 -0.10 0.00 0.00 175.22 174.41 1xsa s LEU 32 N -1.19 4.28 0.34 -0.37 2.96 -0.74 -0.45 118.68 123.51 1xsa s LEU 32 Ca 0.15 -0.82 0.09 0.00 -0.22 0.00 0.00 54.13 53.33 1xsa s LEU 32 Cb -0.11 -1.96 -0.06 0.00 0.50 0.00 0.00 46.19 44.56 1xsa s LEU 32 CO 0.05 -0.28 -0.03 -0.76 -1.32 0.00 0.00 176.35 174.01 1xsa s LEU 33 N 1.53 2.89 -0.04 -0.68 1.43 -1.14 -4.61 118.68 118.06 1xsa s LEU 33 Ca 0.02 -1.06 0.04 0.00 -1.03 0.00 0.00 54.13 52.11 1xsa s LEU 33 Cb -0.18 -1.23 -0.00 0.00 0.03 0.00 0.00 46.19 44.80 1xsa s LEU 33 CO 0.05 -0.22 -0.16 -0.76 0.23 0.00 0.00 176.35 175.49 1xsa s LEU 34 N -3.68 1.91 -0.39 1.79 1.43 0.27 -2.83 118.68 117.18 1xsa s LEU 34 Ca 0.34 -0.33 -0.12 0.00 -1.03 0.00 0.00 54.13 52.99 1xsa s LEU 34 Cb 0.01 -0.91 0.03 0.00 0.03 0.00 0.00 46.19 45.35 1xsa s LEU 34 CO 0.18 0.15 0.25 -1.58 0.23 0.00 0.00 176.35 175.58 1xsa s GLN 35 N 0.02 2.86 -0.04 1.70 0.74 0.00 0.36 119.66 125.31 1xsa s GLN 35 Ca -0.03 -1.09 -0.30 0.00 0.05 0.00 0.00 55.36 53.99 1xsa s GLN 35 Cb -0.11 -3.83 -0.05 0.00 1.10 0.00 0.00 33.01 30.12 1xsa s GLN 35 CO 0.02 -0.74 1.53 0.00 -0.55 0.00 0.00 175.29 175.54 1xsa s ALA 36 N 1.59 3.62 -0.72 1.58 0.00 -0.70 -3.20 121.76 123.93 1xsa s ALA 36 Ca 0.03 0.89 0.26 0.00 0.00 0.00 0.00 51.96 53.14 1xsa s ALA 36 Cb -0.19 -3.68 0.82 0.00 0.00 0.00 0.00 23.12 20.06 1xsa s ALA 36 CO 0.08 -1.20 1.77 0.45 0.00 0.00 0.00 175.76 176.86 1xsa n SER 37 N 6.41 0.82 -4.53 0.00 2.88 -1.26 -3.06 113.62 114.88 1xsa n SER 37 Ca 0.15 0.58 -0.41 0.00 -1.33 0.00 0.00 58.87 57.87 1xsa n SER 37 Cb 0.43 -0.80 -0.09 0.00 -0.75 0.00 0.00 64.21 63.00 1xsa n SER 37 CO 0.00 0.00 0.00 -0.62 -1.23 0.00 0.00 175.04 173.19 1xsa s ASP 38 N -4.53 6.16 0.00 -3.46 3.68 -1.26 -4.65 116.67 112.60 1xsa s ASP 38 Ca 0.10 -0.37 0.00 0.00 2.13 0.00 0.00 52.55 54.41 1xsa s ASP 38 Cb 0.12 -2.19 0.00 0.00 -1.45 0.00 0.00 42.92 39.40 1xsa s ASP 38 CO 0.59 -0.36 0.00 0.61 0.13 0.00 0.00 175.17 176.14 1xsa n GLY 39 N 5.02 1.20 0.00 2.66 0.00 -1.26 -4.71 105.19 108.10 1xsa n GLY 39 Ca -0.10 -0.68 0.00 0.00 0.00 0.00 0.00 46.02 45.25 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 0.32 -2.26 -0.61 -0.00 -1.26 -5.05 119.36 110.50 1xsa n ILE 40 Ca 0.00 -0.33 -0.03 0.00 -0.00 0.00 0.00 62.75 62.39 1xsa n ILE 40 Cb 0.00 0.88 0.00 0.00 -0.00 0.00 0.00 39.64 40.52 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 -0.16 -1.79 -4.86 4.28 8.25 -1.17 -5.05 115.22 114.71 1xsa n HIS 41 Ca 0.00 0.71 -0.30 0.00 -0.26 0.00 0.00 57.72 57.87 1xsa n HIS 41 Cb 0.40 -2.90 -0.15 0.00 1.12 0.00 0.00 29.99 28.46 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 -2.25 2.26 0.14 4.41 -3.43 -1.24 -4.89 115.29 110.29 1xsa s HIS 42 Ca 0.09 -0.41 -0.20 0.00 -0.80 0.00 0.00 55.06 53.75 1xsa s HIS 42 Cb -0.02 -1.35 -0.07 0.00 -1.43 0.00 0.00 32.58 29.70 1xsa s HIS 42 CO 0.41 0.13 0.64 -1.58 -2.00 0.00 0.00 174.74 172.34 1xsa s TRP 43 N -0.81 3.75 -0.13 0.38 0.52 -1.26 -1.73 118.94 119.66 1xsa s TRP 43 Ca 0.11 1.33 -0.30 0.00 0.02 0.00 0.00 56.10 57.26 1xsa s TRP 43 Cb -0.10 -2.56 0.11 0.00 -1.15 0.00 0.00 33.47 29.78 1xsa s TRP 43 CO 0.02 0.48 0.91 -0.08 0.02 0.00 0.00 176.95 178.31 1xsa s THR 44 N -1.29 0.00 0.67 2.01 -1.32 0.16 -4.68 115.64 111.19 1xsa s THR 44 Ca 0.35 0.00 -0.12 0.00 -1.21 0.00 0.00 61.69 60.71 1xsa s THR 44 Cb -0.19 -1.00 0.00 0.00 -1.51 0.00 0.00 72.50 69.81 1xsa s THR 44 CO 0.21 0.00 1.07 -2.16 -2.21 0.00 0.00 174.62 171.52 1xsa s PRO 45 N -1.15 2.94 -0.73 7.08 0.04 -1.26 0.95 135.00 142.88 1xsa s PRO 45 Ca -0.04 1.09 -0.26 0.00 0.04 0.00 0.00 61.00 61.83 1xsa s PRO 45 Cb -0.00 -1.99 -0.12 0.00 0.04 0.00 0.00 34.50 32.43 1xsa s PRO 45 CO 0.04 -1.10 2.38 -2.14 0.04 0.00 0.00 177.00 176.21 1xsa s PRO 46 N -4.68 1.77 0.01 0.56 0.02 -1.26 -4.84 135.00 126.58 1xsa s PRO 46 Ca 0.61 0.66 -0.02 0.00 0.02 0.00 0.00 61.00 62.27 1xsa s PRO 46 Cb -0.15 -4.75 -0.01 0.00 0.02 0.00 0.00 34.50 29.61 1xsa s PRO 46 CO 0.49 -4.11 0.02 -1.59 -0.33 0.00 0.00 177.00 171.48 1xsa s LYS 47 N 8.63 0.29 0.12 5.54 -2.85 -1.26 -3.35 119.74 126.86 1xsa s LYS 47 Ca 0.92 -0.41 -0.02 0.00 -1.00 0.00 0.00 55.97 55.47 1xsa s LYS 47 Cb -0.13 0.11 -0.04 0.00 -2.06 0.00 0.00 37.83 35.71 1xsa s LYS 47 CO 0.12 -0.05 0.06 0.20 0.10 0.00 0.00 175.35 175.78 1xsa s GLY 48 N -1.09 0.90 0.84 0.59 0.00 -1.11 -4.95 107.32 102.50 1xsa s GLY 48 Ca -0.12 -1.41 -0.11 0.00 0.00 0.00 0.00 44.72 43.09 1xsa s GLY 48 CO -0.00 -1.32 1.10 -1.58 0.00 0.00 0.00 173.10 171.29 1xsa s HIS 49 N -4.03 2.35 -0.21 1.90 2.46 -1.26 -2.16 115.29 114.34 1xsa s HIS 49 Ca 0.22 1.47 -0.18 0.00 0.47 0.00 0.00 55.06 57.04 1xsa s HIS 49 Cb 0.07 -3.12 -0.03 0.00 -0.13 0.00 0.00 32.58 29.37 1xsa s HIS 49 CO 0.00 -2.17 0.50 0.54 -2.47 0.00 0.00 174.74 171.14 1xsa s VAL 50 N -2.87 5.11 0.80 0.89 0.11 -1.11 -4.78 120.40 118.55 1xsa s VAL 50 Ca 0.63 0.90 -0.12 0.00 -2.93 0.00 0.00 61.98 60.46 1xsa s VAL 50 Cb -0.18 -3.82 0.07 0.00 -1.53 0.00 0.00 36.38 30.92 1xsa s VAL 50 CO 0.57 0.17 1.12 -1.61 -3.33 0.00 0.00 175.10 172.02 1xsa s GLU 51 N 1.71 2.09 0.00 1.54 2.02 -1.26 -4.89 118.70 119.90 1xsa s GLU 51 Ca 0.23 0.41 0.00 0.00 0.02 0.00 0.00 54.97 55.63 1xsa s GLU 51 Cb -0.15 -1.94 0.00 0.00 0.10 0.00 0.00 34.13 32.14 1xsa s GLU 51 CO 0.09 -1.57 0.53 -0.35 0.02 0.00 0.00 175.26 173.98 1xsa n PRO 52 N -3.36 0.61 0.00 0.39 -0.04 -1.26 -2.99 135.00 128.35 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 -1.09 0.00 0.00 -0.04 0.00 0.00 33.50 32.95 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 0.14 0.00 3.96 0.55 0.00 -1.26 -5.09 105.19 103.49 1xsa n GLY 53 Ca 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.80 1xsa n GLY 53 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 1xsa s GLU 54 N -0.70 3.07 0.77 1.61 -1.05 -1.16 -5.11 118.70 116.13 1xsa s GLU 54 Ca 0.00 -0.58 -0.02 0.00 -0.15 0.00 0.00 54.97 54.21 1xsa s GLU 54 Cb 0.00 -2.60 0.15 0.00 -0.44 0.00 0.00 34.13 31.23 1xsa s GLU 54 CO 0.00 -0.22 1.05 0.34 0.95 0.00 0.00 175.26 177.39 1xsa s ASP 55 N -4.21 4.09 -0.00 0.83 -1.08 -1.26 -4.65 116.67 110.39 1xsa s ASP 55 Ca 0.48 -0.36 -0.13 0.00 -0.52 0.00 0.00 52.55 52.02 1xsa s ASP 55 Cb -0.10 0.08 -0.07 0.00 -1.46 0.00 0.00 42.92 41.37 1xsa s ASP 55 CO 0.37 -2.04 0.81 0.44 0.52 0.00 0.00 175.17 175.26 1xsa h ASP 56 N -0.71 -0.39 -0.60 -0.34 3.32 -1.98 0.30 116.42 116.01 1xsa h ASP 56 Ca -0.36 0.01 -0.06 0.00 0.02 0.00 0.00 57.03 56.64 1xsa h ASP 56 Cb 1.26 0.10 -0.02 0.00 0.22 0.00 0.00 39.33 40.89 1xsa h ASP 56 CO 0.38 -0.17 0.15 0.25 -1.72 0.00 0.00 179.24 178.13 1xsa h LEU 57 N -0.68 0.91 -1.46 1.55 5.85 -1.96 -1.08 115.31 118.44 1xsa h LEU 57 Ca -0.05 -0.23 0.13 0.00 0.84 0.00 0.00 57.88 58.57 1xsa h LEU 57 Cb 0.36 -0.24 -0.05 0.00 0.37 0.00 0.00 40.66 41.09 1xsa h LEU 57 CO 0.08 0.90 0.51 -0.33 -0.34 0.00 0.00 178.44 179.26 1xsa h GLU 58 N 0.87 0.54 -0.41 1.25 5.08 -1.96 0.97 114.58 120.92 1xsa h GLU 58 Ca 0.19 -0.03 -0.08 0.00 -1.00 0.00 0.00 59.36 58.44 1xsa h GLU 58 Cb 0.35 -0.12 -0.01 0.00 0.50 0.00 0.00 28.75 29.46 1xsa h GLU 58 CO 0.00 0.36 -0.05 1.15 -1.00 0.00 0.00 179.01 179.47 1xsa h THR 59 N 0.56 1.27 -0.42 1.13 2.02 0.25 0.93 112.91 118.65 1xsa h THR 59 Ca 0.37 -1.11 -0.02 0.00 0.77 0.00 0.00 66.41 66.42 1xsa h THR 59 Cb 0.68 1.15 -0.02 0.00 -1.74 0.00 0.00 68.15 68.22 1xsa h THR 59 CO -0.14 0.38 0.17 0.00 0.37 0.00 0.00 175.52 176.30 1xsa h ALA 60 N 0.87 0.55 -0.54 6.16 0.00 1.00 0.36 119.26 127.65 1xsa h ALA 60 Ca 0.11 -0.14 -0.03 0.00 0.00 0.00 0.00 54.91 54.84 1xsa h ALA 60 Cb 0.56 -0.16 -0.03 0.00 0.00 0.00 0.00 17.79 18.16 1xsa h ALA 60 CO 0.03 0.15 0.20 -0.07 0.00 0.00 0.00 179.25 179.56 1xsa h LEU 61 N 0.54 0.73 -0.17 0.00 3.38 0.10 0.88 115.31 120.76 1xsa h LEU 61 Ca 0.14 -0.10 -0.01 0.00 0.09 0.00 0.00 57.88 58.00 1xsa h LEU 61 Cb 0.19 -0.19 -0.01 0.00 0.09 0.00 0.00 40.66 40.75 1xsa h LEU 61 CO -0.01 0.67 0.06 -0.09 0.09 0.00 0.00 178.44 179.16 1xsa h ARG 62 N 0.78 0.26 -0.28 1.13 2.43 0.21 0.24 114.38 119.15 1xsa h ARG 62 Ca 0.18 -0.05 -0.14 0.00 -0.81 0.00 0.00 59.98 59.16 1xsa h ARG 62 Cb 0.19 -0.04 -0.00 0.00 -0.42 0.00 0.00 29.97 29.70 1xsa h ARG 62 CO -0.01 0.36 -0.36 0.00 -1.51 0.00 0.00 179.97 178.45 1xsa h ALA 63 N 0.89 0.42 -0.57 2.80 0.00 0.21 0.20 119.26 123.21 1xsa h ALA 63 Ca 0.06 -0.44 0.09 0.00 0.00 0.00 0.00 54.91 54.62 1xsa h ALA 63 Cb 0.21 -0.08 -0.07 0.00 0.00 0.00 0.00 17.79 17.85 1xsa h ALA 63 CO -0.00 0.49 0.20 1.15 0.00 0.00 0.00 179.25 181.09 1xsa h THR 64 N 0.48 0.78 -0.01 0.00 2.02 0.92 3.14 112.91 120.23 1xsa h THR 64 Ca 0.03 -0.13 -0.19 0.00 0.77 0.00 0.00 66.41 66.89 1xsa h THR 64 Cb 0.95 0.37 -0.01 0.00 -1.74 0.00 0.00 68.15 67.72 1xsa h THR 64 CO 0.09 0.07 -0.83 -0.61 0.37 0.00 0.00 175.52 174.60 1xsa h GLN 65 N 0.37 0.24 0.00 6.66 4.15 -0.18 -1.74 115.11 124.61 1xsa h GLN 65 Ca 0.28 -0.24 -0.23 0.00 0.77 0.00 0.00 58.65 59.24 1xsa h GLN 65 Cb 0.34 0.06 -0.03 0.00 0.21 0.00 0.00 27.48 28.06 1xsa h GLN 65 CO -0.29 0.94 -1.24 1.49 -1.93 0.00 0.00 178.83 177.80 1xsa h GLU 66 N 0.14 0.00 -0.69 1.69 4.57 0.67 -1.48 114.58 119.49 1xsa h GLU 66 Ca -0.04 0.00 -0.08 0.00 -1.18 0.00 0.00 59.36 58.06 1xsa h GLU 66 Cb 1.44 0.00 -0.03 0.00 -0.16 0.00 0.00 28.75 30.00 1xsa h GLU 66 CO 0.13 0.98 0.12 0.93 -1.18 0.00 0.00 179.01 180.00 1xsa h GLU 67 N -1.00 1.13 0.00 1.92 4.39 0.55 -2.25 114.58 119.32 1xsa h GLU 67 Ca -0.34 -0.30 0.00 0.00 0.34 0.00 0.00 59.36 59.06 1xsa h GLU 67 Cb 1.29 -0.14 0.00 0.00 -0.10 0.00 0.00 28.75 29.81 1xsa h GLU 67 CO -0.21 1.02 -1.21 0.00 -1.16 0.00 0.00 179.01 177.45 1xsa n ALA 68 N -2.46 2.61 -0.53 3.43 0.00 -1.13 -3.82 120.51 118.60 1xsa n ALA 68 Ca 0.05 -0.25 0.00 0.00 0.00 0.00 0.00 53.44 53.24 1xsa n ALA 68 Cb 0.29 -0.35 0.00 0.00 0.00 0.00 0.00 19.45 19.39 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 1.75 0.68 3.42 0.00 0.00 0.21 0.21 105.19 111.46 1xsa n GLY 69 Ca -0.01 -0.49 -0.37 0.00 0.00 0.00 0.00 46.02 45.15 1xsa n GLY 69 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1xsa s ILE 70 N -2.00 4.27 0.63 -0.61 1.01 -0.68 -4.09 121.20 119.73 1xsa s ILE 70 Ca 0.00 -0.32 -0.12 0.00 0.00 0.00 0.00 60.65 60.21 1xsa s ILE 70 Cb 0.00 -3.07 -0.03 0.00 0.01 0.00 0.00 42.46 39.37 1xsa s ILE 70 CO 0.00 0.25 1.03 -1.83 0.00 0.00 0.00 174.94 174.39 1xsa s GLU 71 N 1.59 3.49 0.47 2.79 -1.05 -1.26 -1.84 118.70 122.89 1xsa s GLU 71 Ca 0.05 0.82 0.22 0.00 -0.15 0.00 0.00 54.97 55.92 1xsa s GLU 71 Cb -0.16 -2.07 1.19 0.00 -0.44 0.00 0.00 34.13 32.66 1xsa s GLU 71 CO 0.04 -0.66 1.99 0.00 0.95 0.00 0.00 175.26 177.58 1xsa h ALA 72 N -0.27 1.33 -0.80 -0.84 0.00 -1.88 -2.51 119.26 114.29 1xsa h ALA 72 Ca -0.44 -0.17 0.16 0.00 0.00 0.00 0.00 54.91 54.45 1xsa h ALA 72 Cb 1.19 -0.03 -0.06 0.00 0.00 0.00 0.00 17.79 18.90 1xsa h ALA 72 CO 0.61 0.24 0.53 0.78 0.00 0.00 0.00 179.25 181.41 1xsa h GLY 73 N 0.99 0.80 -1.77 0.00 0.00 -2.01 0.24 103.07 101.32 1xsa h GLY 73 Ca -0.00 -0.20 0.00 0.00 0.00 0.00 0.00 47.33 47.13 1xsa h GLY 73 CO 0.02 0.05 0.00 0.61 0.00 0.00 0.00 176.54 177.23 1xsa n GLN 74 N -4.49 2.25 -4.75 4.80 10.64 -0.95 -4.89 117.38 119.98 1xsa n GLN 74 Ca 0.16 -1.85 -0.32 0.00 -1.83 0.00 0.00 57.00 53.16 1xsa n GLN 74 Cb 0.55 -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 -1.80 2.69 -0.28 2.61 1.43 0.84 -1.26 118.68 122.92 1xsa s LEU 75 Ca 0.33 -0.31 -0.05 0.00 -1.03 0.00 0.00 54.13 53.07 1xsa s LEU 75 Cb 0.21 -1.56 0.02 0.00 0.03 0.00 0.00 46.19 44.88 1xsa s LEU 75 CO 0.31 0.29 0.03 -0.89 0.23 0.00 0.00 176.35 176.32 1xsa s THR 76 N -0.85 3.57 -0.66 5.49 2.01 -0.55 -4.83 115.64 119.82 1xsa s THR 76 Ca 0.14 -0.83 -0.27 0.00 0.31 0.00 0.00 61.69 61.04 1xsa s THR 76 Cb -0.11 -2.84 -0.00 0.00 0.01 0.00 0.00 72.50 69.56 1xsa s THR 76 CO 0.04 0.11 1.64 -0.63 -0.69 0.00 0.00 174.62 175.09 1xsa s ILE 77 N 1.43 3.50 0.54 1.82 -1.09 -1.26 -2.49 121.20 123.65 1xsa s ILE 77 Ca 0.01 0.29 0.21 0.00 -2.23 0.00 0.00 60.65 58.93 1xsa s ILE 77 Cb -0.17 -4.31 0.32 0.00 -1.58 0.00 0.00 42.46 36.72 1xsa s ILE 77 CO 0.00 -1.26 2.13 0.40 -1.23 0.00 0.00 174.94 174.98 1xsa h ILE 78 N 6.56 0.82 0.00 2.92 5.03 -1.56 -3.46 117.51 127.83 1xsa h ILE 78 Ca -0.27 0.00 0.00 0.00 -0.12 0.00 0.00 64.86 64.47 1xsa h ILE 78 Cb 1.12 0.93 0.00 0.00 -3.03 0.00 0.00 36.82 35.84 1xsa h ILE 78 CO 1.24 0.00 0.00 -0.62 -0.68 0.00 0.00 178.15 178.09 1xsa n GLU 79 N -4.33 0.00 0.00 2.37 1.02 -1.23 -4.73 120.64 113.73 1xsa n GLU 79 Ca 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.14 1xsa n GLU 79 Cb 0.22 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 31.64 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 0.00 3.46 0.62 0.00 -1.26 -4.47 105.19 103.54 1xsa n GLY 80 Ca 0.00 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.65 1xsa n GLY 80 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 173.32 173.20 1xsa s PHE 81 N 0.00 3.14 -0.24 1.61 2.19 -1.26 -5.04 117.98 118.38 1xsa s PHE 81 Ca 0.00 -0.41 -0.03 0.00 0.33 0.00 0.00 56.93 56.82 1xsa s PHE 81 Cb 0.00 -2.30 0.13 0.00 -1.31 0.00 0.00 43.02 39.54 1xsa s PHE 81 CO 0.00 -0.37 0.38 0.21 1.83 0.00 0.00 175.22 177.27 1xsa s LYS 82 N 1.63 0.34 0.19 10.12 2.36 -1.26 -3.87 119.74 129.25 1xsa s LYS 82 Ca 0.06 0.59 -0.06 0.00 -2.55 0.00 0.00 55.97 54.01 1xsa s LYS 82 Cb -0.16 -0.38 -0.02 0.00 -1.05 0.00 0.00 37.83 36.21 1xsa s LYS 82 CO 0.06 -0.60 0.23 1.03 1.55 0.00 0.00 175.35 177.62 1xsa s ARG 83 N 2.55 1.20 -0.62 4.03 1.81 -1.25 -5.01 118.95 121.67 1xsa s ARG 83 Ca 0.11 -1.38 -0.25 0.00 -1.72 0.00 0.00 55.73 52.49 1xsa s ARG 83 Cb -0.15 0.34 0.04 0.00 -0.45 0.00 0.00 34.95 34.73 1xsa s ARG 83 CO -0.15 -0.43 1.06 -1.21 -0.68 0.00 0.00 175.30 173.89 1xsa s GLU 84 N -4.05 3.29 0.08 3.54 8.01 -1.26 -2.50 118.70 125.80 1xsa s GLU 84 Ca 0.26 -0.30 -0.31 0.00 0.01 0.00 0.00 54.97 54.64 1xsa s GLU 84 Cb 0.04 -4.11 -0.07 0.00 -4.31 0.00 0.00 34.13 25.69 1xsa s GLU 84 CO 0.06 -1.73 1.31 -1.17 0.01 0.00 0.00 175.26 173.74 1xsa s LEU 85 N 4.51 4.37 -0.08 1.80 2.96 5.72 -4.67 118.68 133.28 1xsa s LEU 85 Ca 0.32 2.17 0.01 0.00 -0.22 0.00 0.00 54.13 56.41 1xsa s LEU 85 Cb -0.12 -3.58 0.02 0.00 0.50 0.00 0.00 46.19 43.01 1xsa s LEU 85 CO 0.17 -0.58 -0.10 0.20 -1.32 0.00 0.00 176.35 174.73 1xsa s ASN 86 N 1.14 1.87 0.10 3.68 0.02 -1.26 0.23 114.94 120.73 1xsa s ASN 86 Ca 0.62 -0.29 -0.10 0.00 -1.02 0.00 0.00 52.86 52.07 1xsa s ASN 86 Cb -0.33 -0.80 0.00 0.00 0.02 0.00 0.00 41.25 40.14 1xsa s ASN 86 CO 0.29 -0.03 0.24 -0.72 0.02 0.00 0.00 177.10 176.90 1xsa s TYR 87 N 1.09 0.12 -0.63 2.20 1.13 -1.26 -4.84 117.35 115.15 1xsa s TYR 87 Ca -0.07 -0.52 0.08 0.00 -1.41 0.00 0.00 57.07 55.15 1xsa s TYR 87 Cb -0.14 -0.00 -0.03 0.00 -1.10 0.00 0.00 41.96 40.69 1xsa s TYR 87 CO -0.01 -0.59 0.49 1.33 -2.51 0.00 0.00 175.55 174.25 1xsa n VAL 88 N -0.11 0.00 0.00 -3.49 0.24 -1.26 -3.60 118.33 110.12 1xsa n VAL 88 Ca -0.14 -0.38 0.00 0.00 -2.04 0.00 0.00 64.34 61.77 1xsa n VAL 88 Cb 0.63 1.07 0.00 0.00 -1.47 0.00 0.00 33.84 34.06 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 -0.58 0.00 -0.19 2.33 0.00 -1.26 0.43 120.51 121.24 1xsa n ALA 89 Ca 0.03 0.00 0.01 0.00 0.00 0.00 0.00 53.44 53.47 1xsa n ALA 89 Cb 0.16 0.00 0.26 0.00 0.00 0.00 0.00 19.45 19.87 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 0.93 0.00 0.00 2.47 -2.07 -3.43 114.38 112.28 1xsa h ARG 90 Ca 0.00 -0.07 0.00 0.00 -1.26 0.00 0.00 59.98 58.65 1xsa h ARG 90 Cb 0.00 -0.20 0.00 0.00 -1.65 0.00 0.00 29.97 28.12 1xsa h ARG 90 CO 0.00 0.63 0.00 0.09 0.56 0.00 0.00 179.97 181.25 1xsa n ASN 91 N -4.41 0.00 -3.76 7.04 3.02 1.49 -5.11 115.26 113.52 1xsa n ASN 91 Ca 0.07 0.00 -0.29 0.00 -0.03 0.00 0.00 54.58 54.34 1xsa n ASN 91 Cb 0.05 0.00 -0.12 0.00 -0.61 0.00 0.00 39.78 39.10 1xsa n ASN 91 CO 0.00 0.00 0.00 -0.54 -2.62 0.00 0.00 177.26 174.10 1xsa s LYS 92 N 0.00 1.73 0.14 3.52 1.02 0.23 -4.94 119.74 121.44 1xsa s LYS 92 Ca 0.00 -2.57 0.08 0.00 0.02 0.00 0.00 55.97 53.50 1xsa s LYS 92 Cb 0.00 -2.72 0.42 0.00 -0.52 0.00 0.00 37.83 35.01 1xsa s LYS 92 CO 0.00 -1.23 1.18 -2.30 -0.92 0.00 0.00 175.35 172.08 1xsa n PRO 93 N 2.84 0.05 -0.50 -1.68 -0.02 -1.24 -4.00 135.00 130.45 1xsa n PRO 93 Ca 0.15 0.50 -0.17 0.00 -2.02 0.00 0.00 63.50 61.96 1xsa n PRO 93 Cb 0.36 -1.76 -0.01 0.00 -0.02 0.00 0.00 33.50 32.08 1xsa n PRO 93 CO 0.00 0.00 0.00 0.36 1.98 0.00 0.00 175.50 177.84 1xsa n LYS 94 N -1.74 0.00 -2.84 -0.52 2.85 -1.26 -4.38 118.16 110.26 1xsa n LYS 94 Ca -0.01 0.00 -0.33 0.00 -1.05 0.00 0.00 58.31 56.92 1xsa n LYS 94 Cb 0.10 -0.36 -0.07 0.00 -0.65 0.00 0.00 35.03 34.05 1xsa n LYS 94 CO 0.00 0.00 0.00 0.99 -0.05 0.00 0.00 177.40 178.34 1xsa s THR 95 N -0.44 4.41 -0.03 0.58 2.01 0.01 -4.18 115.64 118.00 1xsa s THR 95 Ca 0.23 1.46 0.01 0.00 0.31 0.00 0.00 61.69 63.70 1xsa s THR 95 Cb -0.31 -3.62 0.01 0.00 0.01 0.00 0.00 72.50 68.60 1xsa s THR 95 CO 0.21 -0.29 -0.04 -0.69 -0.69 0.00 0.00 174.62 173.12 1xsa s VAL 96 N -2.14 0.45 -0.15 3.82 1.01 0.64 0.41 120.40 124.43 1xsa s VAL 96 Ca 0.61 -0.14 -0.05 0.00 0.00 0.00 0.00 61.98 62.40 1xsa s VAL 96 Cb -0.09 -0.45 -0.03 0.00 0.00 0.00 0.00 36.38 35.80 1xsa s VAL 96 CO 0.14 0.18 -0.00 -0.63 0.00 0.00 0.00 175.10 174.78 1xsa s ILE 97 N 0.51 4.20 -0.12 2.22 1.01 0.14 0.93 121.20 130.08 1xsa s ILE 97 Ca -0.06 -0.25 0.01 0.00 0.00 0.00 0.00 60.65 60.35 1xsa s ILE 97 Cb -0.10 -2.85 -0.01 0.00 0.01 0.00 0.00 42.46 39.51 1xsa s ILE 97 CO -0.00 0.50 -0.16 -0.31 0.00 0.00 0.00 174.94 174.97 1xsa s TYR 98 N 0.22 2.75 0.19 3.97 1.51 -1.04 0.25 117.35 125.19 1xsa s TYR 98 Ca -0.00 -0.78 0.10 0.00 -1.01 0.00 0.00 57.07 55.38 1xsa s TYR 98 Cb -0.13 -1.82 -0.04 0.00 -0.11 0.00 0.00 41.96 39.86 1xsa s TYR 98 CO 0.02 -0.29 -0.14 -1.58 -1.11 0.00 0.00 175.55 172.46 1xsa s TRP 99 N 0.39 2.52 -0.04 2.71 0.51 -0.81 -3.84 118.94 120.39 1xsa s TRP 99 Ca -0.12 -0.27 -0.25 0.00 -2.12 0.00 0.00 56.10 53.34 1xsa s TRP 99 Cb -0.16 -1.22 -0.04 0.00 -0.81 0.00 0.00 33.47 31.24 1xsa s TRP 99 CO 0.06 0.53 0.78 -0.51 -0.51 0.00 0.00 176.95 177.30 1xsa s LEU 100 N -2.87 4.35 -0.05 2.99 1.43 -1.25 0.43 118.68 123.71 1xsa s LEU 100 Ca 0.24 1.34 -0.05 0.00 -1.03 0.00 0.00 54.13 54.63 1xsa s LEU 100 Cb -0.08 -3.22 0.01 0.00 0.03 0.00 0.00 46.19 42.93 1xsa s LEU 100 CO 0.14 -0.14 0.13 0.00 0.23 0.00 0.00 176.35 176.72 1xsa s ALA 101 N 0.76 -0.33 -0.03 4.21 0.00 -0.79 -1.28 121.76 124.29 1xsa s ALA 101 Ca 0.41 0.36 0.06 0.00 0.00 0.00 0.00 51.96 52.80 1xsa s ALA 101 Cb -0.19 -0.21 -0.01 0.00 0.00 0.00 0.00 23.12 22.71 1xsa s ALA 101 CO 0.21 -0.07 -0.22 -2.00 0.00 0.00 0.00 175.76 173.68 1xsa s GLU 102 N 0.03 2.03 -0.42 0.00 -6.30 -1.04 -2.06 118.70 110.94 1xsa s GLU 102 Ca -0.00 -0.80 -0.26 0.00 -2.50 0.00 0.00 54.97 51.41 1xsa s GLU 102 Cb -0.01 -1.84 0.02 0.00 0.00 0.00 0.00 34.13 32.30 1xsa s GLU 102 CO 0.00 0.41 0.96 0.14 0.02 0.00 0.00 175.26 176.79 1xsa s VAL 103 N -0.31 4.48 -1.26 3.70 -7.23 -1.21 -1.48 120.40 117.09 1xsa s VAL 103 Ca 0.03 1.01 0.14 0.00 -1.81 0.00 0.00 61.98 61.35 1xsa s VAL 103 Cb -0.11 -4.42 0.20 0.00 0.56 0.00 0.00 36.38 32.61 1xsa s VAL 103 CO 0.01 -0.74 1.42 2.29 -0.31 0.00 0.00 175.10 177.77 1xsa n LYS 104 N 7.10 0.13 -3.41 4.82 2.85 -0.39 -4.16 118.16 125.09 1xsa n LYS 104 Ca 0.07 0.19 -0.44 0.00 -1.05 0.00 0.00 58.31 57.09 1xsa n LYS 104 Cb 0.48 -1.50 -0.06 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 -2.74 6.01 0.54 -5.58 1.01 -1.26 -4.90 116.67 109.75 1xsa s ASP 105 Ca 0.11 -1.90 0.23 0.00 0.71 0.00 0.00 52.55 51.70 1xsa s ASP 105 Cb 0.10 -2.13 1.42 0.00 1.01 0.00 0.00 42.92 43.32 1xsa s ASP 105 CO 0.24 -0.77 2.07 0.22 0.21 0.00 0.00 175.17 177.14 1xsa h TYR 106 N 8.63 0.00 -0.55 4.23 5.03 -1.98 0.18 116.97 132.51 1xsa h TYR 106 Ca -0.24 0.00 -0.07 0.00 2.58 0.00 0.00 58.73 61.00 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 0.71 0.00 0.07 -0.25 -1.32 0.00 0.00 178.16 177.37 1xsa n ASP 107 N -4.29 5.02 -4.31 -2.11 10.43 -1.26 -5.02 116.55 115.01 1xsa n ASP 107 Ca 0.03 -3.06 -0.40 0.00 2.57 0.00 0.00 54.79 53.93 1xsa n ASP 107 Cb 0.36 -0.67 0.01 0.00 1.84 0.00 0.00 41.12 42.66 1xsa n ASP 107 CO 0.00 0.00 0.00 0.55 -1.07 0.00 0.00 177.20 176.68 1xsa n VAL 108 N 0.11 0.61 -3.21 2.53 3.14 0.61 -4.84 118.33 117.29 1xsa n VAL 108 Ca 0.30 -0.50 -0.43 0.00 -2.96 0.00 0.00 64.34 60.75 1xsa n VAL 108 Cb 1.19 -0.13 -0.07 0.00 -1.06 0.00 0.00 33.84 33.76 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 -1.19 3.14 -0.91 1.45 2.56 -1.26 -4.99 118.70 117.50 1xsa s GLU 109 Ca 0.60 -0.76 -0.24 0.00 0.00 0.00 0.00 54.97 54.57 1xsa s GLU 109 Cb -0.54 -4.03 0.03 0.00 2.00 0.00 0.00 34.13 31.60 1xsa s GLU 109 CO 0.63 -1.05 1.48 0.42 -0.56 0.00 0.00 175.26 176.19 1xsa s ILE 110 N 2.47 3.78 -0.21 -3.70 -1.09 -1.26 -4.52 121.20 116.66 1xsa s ILE 110 Ca 0.15 -0.34 -0.17 0.00 -2.23 0.00 0.00 60.65 58.07 1xsa s ILE 110 Cb -0.18 -4.84 -0.04 0.00 -1.58 0.00 0.00 42.46 35.83 1xsa s ILE 110 CO 0.14 -1.74 0.44 -0.13 -1.23 0.00 0.00 174.94 172.41 1xsa s ARG 111 N 5.54 4.15 -0.38 2.79 0.52 0.57 -4.85 118.95 127.28 1xsa s ARG 111 Ca 0.47 0.24 -0.18 0.00 -0.52 0.00 0.00 55.73 55.75 1xsa s ARG 111 Cb -0.04 -3.57 0.01 0.00 0.52 0.00 0.00 34.95 31.87 1xsa s ARG 111 CO -0.00 -0.12 0.47 -0.51 0.02 0.00 0.00 175.30 175.16 1xsa s LEU 112 N 1.57 4.56 1.15 2.53 1.43 -1.24 0.65 118.68 129.33 1xsa s LEU 112 Ca 0.20 -0.33 -0.15 0.00 -1.03 0.00 0.00 54.13 52.82 1xsa s LEU 112 Cb -0.15 -2.49 0.27 0.00 0.03 0.00 0.00 46.19 43.85 1xsa s LEU 112 CO 0.09 -0.52 1.05 -0.94 0.23 0.00 0.00 176.35 176.25 1xsa s SER 113 N 1.80 1.23 -0.44 2.29 1.04 -0.85 -4.65 113.70 114.13 1xsa s SER 113 Ca 0.15 1.17 -0.22 0.00 0.48 0.00 0.00 55.95 57.53 1xsa s SER 113 Cb -0.16 -1.80 -0.23 0.00 0.10 0.00 0.00 66.02 63.93 1xsa s SER 113 CO 0.14 -3.99 1.60 0.00 0.98 0.00 0.00 173.24 171.97 1xsa n HIS 114 N -4.74 0.36 0.00 5.02 1.44 -1.26 -2.75 115.22 113.29 1xsa n HIS 114 Ca 0.06 -0.24 0.00 0.00 -2.01 0.00 0.00 57.72 55.53 1xsa n HIS 114 Cb 0.57 -1.43 0.00 0.00 0.12 0.00 0.00 29.99 29.25 1xsa n HIS 114 CO 0.00 0.00 0.00 0.39 -2.81 0.00 0.00 176.34 173.92 1xsa n GLU 115 N 7.10 0.00 -4.76 -1.40 1.02 -1.26 -5.13 120.64 116.21 1xsa n GLU 115 Ca 0.33 0.00 -0.25 0.00 -0.02 0.00 0.00 57.16 57.22 1xsa n GLU 115 Cb 0.43 0.00 -0.15 0.00 -0.02 0.00 0.00 31.44 31.70 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 -0.97 1.74 -0.02 -0.32 3.76 -1.11 -4.28 115.29 114.09 1xsa s HIS 116 Ca 0.00 -0.35 0.03 0.00 -0.15 0.00 0.00 55.06 54.59 1xsa s HIS 116 Cb 0.00 -1.08 0.05 0.00 1.11 0.00 0.00 32.58 32.67 1xsa s HIS 116 CO 0.00 0.03 0.97 0.94 -0.85 0.00 0.00 174.74 175.84 1xsa n GLN 117 N 2.19 2.28 -3.77 1.40 7.27 -1.22 -4.65 117.38 120.87 1xsa n GLN 117 Ca -0.16 -1.58 -0.13 0.00 0.07 0.00 0.00 57.00 55.20 1xsa n GLN 117 Cb 0.53 -1.03 -0.14 0.00 2.41 0.00 0.00 30.24 32.02 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 -1.21 -0.25 -0.18 1.69 0.00 -1.19 -4.97 121.76 115.64 1xsa s ALA 118 Ca 0.06 0.55 -0.11 0.00 0.00 0.00 0.00 51.96 52.46 1xsa s ALA 118 Cb 0.05 -0.36 0.06 0.00 0.00 0.00 0.00 23.12 22.87 1xsa s ALA 118 CO 0.01 -0.12 0.45 1.52 0.00 0.00 0.00 175.76 177.61 1xsa s TYR 119 N 0.83 -0.65 0.04 0.00 1.13 -1.26 -0.82 117.35 116.62 1xsa s TYR 119 Ca -0.06 1.39 0.01 0.00 -1.41 0.00 0.00 57.07 56.99 1xsa s TYR 119 Cb -0.08 0.30 -0.03 0.00 -1.10 0.00 0.00 41.96 41.05 1xsa s TYR 119 CO -0.04 -0.36 -0.05 1.03 -2.51 0.00 0.00 175.55 173.63 1xsa s ARG 120 N 1.31 0.48 -0.40 -3.49 0.52 -1.13 -4.99 118.95 111.25 1xsa s ARG 120 Ca -0.09 -0.82 -0.13 0.00 -0.52 0.00 0.00 55.73 54.17 1xsa s ARG 120 Cb -0.07 -0.04 0.03 0.00 0.52 0.00 0.00 34.95 35.39 1xsa s ARG 120 CO -0.12 -0.02 0.27 -1.58 0.02 0.00 0.00 175.30 173.87 1xsa s TRP 121 N -2.01 3.25 0.37 -0.53 0.52 -1.26 -2.90 118.94 116.39 1xsa s TRP 121 Ca -0.08 -0.85 0.03 0.00 0.02 0.00 0.00 56.10 55.23 1xsa s TRP 121 Cb -0.06 -2.62 -0.04 0.00 -1.15 0.00 0.00 33.47 29.60 1xsa s TRP 121 CO -0.02 -0.66 0.09 -0.51 0.02 0.00 0.00 176.95 175.87 1xsa s LEU 122 N 1.61 2.07 0.00 2.99 1.02 0.41 -4.78 118.68 121.99 1xsa s LEU 122 Ca 0.03 -1.54 -0.07 0.00 0.02 0.00 0.00 54.13 52.57 1xsa s LEU 122 Cb -0.20 -0.25 0.16 0.00 0.02 0.00 0.00 46.19 45.92 1xsa s LEU 122 CO 0.08 -0.79 0.97 0.61 0.02 0.00 0.00 176.35 177.24 1xsa n GLY 123 N -0.82 -0.46 0.12 -3.19 0.00 -1.26 0.52 105.19 100.10 1xsa n GLY 123 Ca -0.05 -1.85 -0.08 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 -0.02 0.25 0.99 5.85 -1.85 0.40 115.31 120.93 1xsa h LEU 124 Ca -0.32 0.04 -0.01 0.00 0.84 0.00 0.00 57.88 58.44 1xsa h LEU 124 Cb 1.00 0.07 -0.00 0.00 0.37 0.00 0.00 40.66 42.09 1xsa h LEU 124 CO 0.27 0.02 -0.14 1.05 -0.34 0.00 0.00 178.44 179.31 1xsa h GLU 125 N 0.13 -0.36 -0.28 1.25 4.11 -1.95 0.48 114.58 117.95 1xsa h GLU 125 Ca 0.12 0.02 -0.05 0.00 0.07 0.00 0.00 59.36 59.52 1xsa h GLU 125 Cb 0.13 0.08 -0.02 0.00 0.50 0.00 0.00 28.75 29.45 1xsa h GLU 125 CO -0.17 -0.24 -0.05 1.49 0.07 0.00 0.00 179.01 180.11 1xsa h GLU 126 N -0.37 0.45 0.00 1.06 4.81 -1.88 -1.08 114.58 117.57 1xsa h GLU 126 Ca -0.03 -0.10 -0.09 0.00 -0.13 0.00 0.00 59.36 59.01 1xsa h GLU 126 Cb 0.30 -0.06 -0.01 0.00 0.63 0.00 0.00 28.75 29.60 1xsa h GLU 126 CO 0.04 0.52 -0.43 0.00 -0.73 0.00 0.00 179.01 178.41 1xsa h ALA 127 N 1.52 1.14 -0.36 2.92 0.00 0.36 -2.98 119.26 121.88 1xsa h ALA 127 Ca 0.09 -0.39 -0.12 0.00 0.00 0.00 0.00 54.91 54.48 1xsa h ALA 127 Cb 0.37 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 18.08 1xsa h ALA 127 CO 0.02 0.54 -0.25 0.00 0.00 0.00 0.00 179.25 179.56 1xsa h GLN 129 N 0.59 0.15 -0.48 0.00 -0.00 -1.38 -0.25 115.11 113.73 1xsa h GLN 129 Ca 0.07 -0.05 -0.00 0.00 -0.00 0.00 0.00 58.65 58.67 1xsa h GLN 129 Cb 0.82 -0.01 -0.02 0.00 -0.00 0.00 0.00 27.48 28.26 1xsa h GLN 129 CO 0.07 0.45 0.30 -0.07 -0.00 0.00 0.00 178.83 179.58 1xsa h LEU 130 N -0.17 0.57 -0.61 0.06 3.38 -1.56 -2.57 115.31 114.42 1xsa h LEU 130 Ca 0.02 -0.04 -0.06 0.00 0.09 0.00 0.00 57.88 57.89 1xsa h LEU 130 Cb 0.39 -0.14 -0.03 0.00 0.09 0.00 0.00 40.66 40.97 1xsa h LEU 130 CO 0.01 0.45 0.16 0.00 0.09 0.00 0.00 178.44 179.14 1xsa h ALA 131 N 1.15 0.80 0.00 1.53 0.00 -1.20 -3.38 119.26 118.17 1xsa h ALA 131 Ca 0.17 -0.23 0.00 0.00 0.00 0.00 0.00 54.91 54.86 1xsa h ALA 131 Cb -0.03 -0.23 0.00 0.00 0.00 0.00 0.00 17.79 17.53 1xsa h ALA 131 CO -0.03 0.50 0.00 0.00 0.00 0.00 0.00 179.25 179.72 1xsa n GLN 132 N -4.35 0.00 -3.37 0.00 10.64 -0.11 -4.83 117.38 115.36 1xsa n GLN 132 Ca 0.03 0.00 -0.38 0.00 -1.83 0.00 0.00 57.00 54.82 1xsa n GLN 132 Cb 0.24 -1.93 -0.06 0.00 -0.86 0.00 0.00 30.24 27.63 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 -0.30 3.66 0.22 2.61 0.08 -1.26 -4.97 117.98 118.01 1xsa s PHE 133 Ca 0.00 1.02 -0.08 0.00 0.12 0.00 0.00 56.93 57.99 1xsa s PHE 133 Cb 0.00 -2.45 0.26 0.00 -0.57 0.00 0.00 43.02 40.26 1xsa s PHE 133 CO 0.00 0.43 1.82 -0.22 -0.10 0.00 0.00 175.22 177.16 1xsa h LYS 134 N 5.50 0.75 -0.04 0.44 3.64 -1.97 0.33 116.57 125.22 1xsa h LYS 134 Ca -0.47 -0.05 -0.01 0.00 -1.27 0.00 0.00 60.65 58.85 1xsa h LYS 134 Cb 1.20 -0.17 -0.00 0.00 -0.41 0.00 0.00 32.23 32.85 1xsa h LYS 134 CO 0.68 0.50 -0.02 0.93 -2.27 0.00 0.00 179.45 179.27 1xsa h GLU 135 N 0.78 0.09 -0.39 1.90 4.39 -1.93 -2.23 114.58 117.19 1xsa h GLU 135 Ca 0.32 -0.04 0.01 0.00 0.34 0.00 0.00 59.36 59.99 1xsa h GLU 135 Cb 0.17 -0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 28.80 1xsa h GLU 135 CO -0.17 0.48 0.24 0.52 -1.16 0.00 0.00 179.01 178.91 1xsa h MET 136 N -0.30 0.47 -0.59 2.33 2.86 -1.86 3.68 114.93 121.52 1xsa h MET 136 Ca 0.01 -0.03 0.05 0.00 -2.06 0.00 0.00 59.70 57.68 1xsa h MET 136 Cb 0.45 -0.11 -0.05 0.00 0.06 0.00 0.00 31.60 31.95 1xsa h MET 136 CO 0.01 0.31 0.31 0.87 1.06 0.00 0.00 176.91 179.46 1xsa h LYS 137 N 0.48 0.56 -0.12 1.72 1.57 -0.95 0.66 116.57 120.49 1xsa h LYS 137 Ca 0.15 -0.03 -0.19 0.00 -1.87 0.00 0.00 60.65 58.70 1xsa h LYS 137 Cb -0.02 -0.13 0.01 0.00 0.08 0.00 0.00 32.23 32.18 1xsa h LYS 137 CO -0.06 0.37 -0.67 0.00 -0.57 0.00 0.00 179.45 178.53 1xsa h ALA 138 N 1.32 0.25 -0.60 3.86 0.00 -0.69 -0.01 119.26 123.39 1xsa h ALA 138 Ca 0.26 -0.56 0.06 0.00 0.00 0.00 0.00 54.91 54.67 1xsa h ALA 138 Cb 0.17 -0.01 -0.05 0.00 0.00 0.00 0.00 17.79 17.90 1xsa h ALA 138 CO -0.18 0.55 0.31 0.00 0.00 0.00 0.00 179.25 179.93 1xsa h ALA 139 N 0.51 0.79 -0.40 0.00 0.00 0.78 4.30 119.26 125.24 1xsa h ALA 139 Ca -0.05 0.03 -0.12 0.00 0.00 0.00 0.00 54.91 54.77 1xsa h ALA 139 Cb 1.31 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 19.01 1xsa h ALA 139 CO 0.14 -0.04 -0.22 -0.07 0.00 0.00 0.00 179.25 179.05 1xsa h LEU 140 N 0.57 0.88 -0.02 0.00 3.38 0.32 0.65 115.31 121.10 1xsa h LEU 140 Ca 0.27 -0.42 -0.02 0.00 0.09 0.00 0.00 57.88 57.81 1xsa h LEU 140 Cb 0.20 -0.25 0.00 0.00 0.09 0.00 0.00 40.66 40.71 1xsa h LEU 140 CO -0.19 1.11 -0.05 -0.61 0.09 0.00 0.00 178.44 178.79 1xsa h GLN 141 N 0.66 0.07 -0.58 1.13 4.15 0.26 0.29 115.11 121.10 1xsa h GLN 141 Ca 0.08 -0.05 -0.05 0.00 0.77 0.00 0.00 58.65 59.41 1xsa h GLN 141 Cb 0.79 0.01 -0.03 0.00 0.21 0.00 0.00 27.48 28.46 1xsa h GLN 141 CO 0.06 0.62 0.16 0.93 -1.93 0.00 0.00 178.83 178.67 1xsa h GLU 142 N -0.47 0.88 -0.46 1.69 5.08 0.83 0.82 114.58 122.96 1xsa h GLU 142 Ca 0.00 -0.18 -0.05 0.00 -1.00 0.00 0.00 59.36 58.14 1xsa h GLU 142 Cb 0.62 -0.14 -0.02 0.00 0.50 0.00 0.00 28.75 29.72 1xsa h GLU 142 CO 0.01 0.78 0.10 0.78 -1.00 0.00 0.00 179.01 179.68 1xsa h GLY 143 N 0.99 0.80 1.08 -3.84 0.00 0.41 -2.06 103.07 100.45 1xsa h GLY 143 Ca 0.19 -0.51 0.03 0.00 0.00 0.00 0.00 47.33 47.04 1xsa h GLY 143 CO -0.00 0.48 0.54 0.84 0.00 0.00 0.00 176.54 178.39 1xsa h HIS 144 N 0.62 0.98 -0.53 5.60 2.76 0.54 -1.69 115.15 123.42 1xsa h HIS 144 Ca 0.14 0.02 0.09 0.00 -2.20 0.00 0.00 60.37 58.43 1xsa h HIS 144 Cb 0.34 -0.33 -0.07 0.00 1.55 0.00 0.00 27.41 28.91 1xsa h HIS 144 CO 0.02 0.57 0.13 0.37 -1.30 0.00 0.00 177.93 177.72 1xsa h GLN 145 N 1.01 0.26 -0.30 5.26 5.75 -0.14 0.31 115.11 127.26 1xsa h GLN 145 Ca 0.32 -0.02 -0.06 0.00 -0.15 0.00 0.00 58.65 58.75 1xsa h GLN 145 Cb 0.03 -0.06 -0.01 0.00 1.07 0.00 0.00 27.48 28.51 1xsa h GLN 145 CO -0.09 0.17 -0.03 0.35 -2.65 0.00 0.00 178.83 176.58 1xsa h PHE 146 N 0.27 0.62 -0.67 3.99 3.04 -1.18 -2.33 116.94 120.67 1xsa h PHE 146 Ca 0.27 -0.12 0.12 0.00 3.98 0.00 0.00 57.97 62.23 1xsa h PHE 146 Cb 0.36 -0.16 -0.09 0.00 2.56 0.00 0.00 35.95 38.63 1xsa h PHE 146 CO -0.22 0.72 0.21 -0.07 -2.02 0.00 0.00 178.31 176.93 1xsa h LEU 147 N 0.34 0.14 -1.72 0.59 3.38 -0.44 0.83 115.31 118.43 1xsa h LEU 147 Ca 0.08 0.11 -0.04 0.00 0.09 0.00 0.00 57.88 58.12 1xsa h LEU 147 Cb 0.49 0.12 -0.01 0.00 0.09 0.00 0.00 40.66 41.35 1xsa h LEU 147 CO 0.02 0.06 -0.18 0.00 0.09 0.00 0.00 178.44 178.43 1xsa h SER 149 N 0.00 0.00 0.00 0.00 0.87 0.12 -3.35 113.55 111.19 1xsa h SER 149 Ca -0.00 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.56 1xsa h SER 149 Cb 0.38 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.34 1xsa h SER 149 CO 0.02 0.00 0.00 -0.38 -0.53 0.00 0.00 176.83 175.94 1xsa n ILE 150 N -2.73 0.00 0.35 2.23 5.41 -0.42 -4.88 119.36 119.33 1xsa n ILE 150 Ca 0.03 0.00 0.06 0.00 1.00 0.00 0.00 62.75 63.83 1xsa n ILE 150 Cb 0.36 0.00 0.21 0.00 -0.71 0.00 0.00 39.64 39.50 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 2.49 -0.21 0.38 0.28 -1.26 -4.12 120.64 118.20 1xsa n GLU 151 Ca 0.00 -1.64 -0.09 0.00 -0.16 0.00 0.00 57.16 55.26 1xsa n GLU 151 Cb 0.00 -1.57 0.02 0.00 1.43 0.00 0.00 31.44 31.32 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 3.53 0.81 0.00 -1.84 0.00 -1.81 -3.51 119.26 116.44 1xsa h ALA 152 Ca 0.00 -0.33 0.00 0.00 0.00 0.00 0.00 54.91 54.58 1xsa h ALA 152 Cb 0.88 -0.22 0.00 0.00 0.00 0.00 0.00 17.79 18.45 1xsa h ALA 152 CO 0.11 0.68 0.00 1.28 0.00 0.00 0.00 179.25 181.32