#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xsa s PRO 2 N 0.00 3.80 0.04 1.61 0.04 -1.26 -5.01 135.00 134.22 1xsa s PRO 2 Ca 0.00 1.58 -0.25 0.00 0.04 0.00 0.00 61.00 62.37 1xsa s PRO 2 Cb 0.00 -2.29 -0.05 0.00 0.04 0.00 0.00 34.50 32.19 1xsa s PRO 2 CO 0.00 -0.47 0.77 -0.51 0.04 0.00 0.00 177.00 176.83 1xsa s LEU 3 N -3.18 4.45 0.00 -3.56 1.43 -1.26 -4.68 118.68 111.88 1xsa s LEU 3 Ca 0.65 1.45 0.00 0.00 -1.03 0.00 0.00 54.13 55.20 1xsa s LEU 3 Cb -0.23 -3.24 0.00 0.00 0.03 0.00 0.00 46.19 42.75 1xsa s LEU 3 CO 0.28 0.00 0.00 0.61 0.23 0.00 0.00 176.35 177.47 1xsa n GLY 4 N 2.42 0.00 3.61 -3.19 0.00 -1.26 -4.65 105.19 102.11 1xsa n GLY 4 Ca -0.02 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.63 1xsa n GLY 4 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1xsa n SER 5 N 0.56 0.59 -1.68 1.61 2.88 -1.26 -4.60 113.62 111.72 1xsa n SER 5 Ca 0.00 0.74 0.00 0.00 -1.33 0.00 0.00 58.87 58.28 1xsa n SER 5 Cb 0.00 -1.39 0.00 0.00 -0.75 0.00 0.00 64.21 62.07 1xsa n SER 5 CO 0.00 0.00 0.00 0.23 -1.23 0.00 0.00 175.04 174.04 1xsa n MET 6 N -1.39 -4.55 -3.26 -1.46 2.81 -1.26 -4.79 117.12 103.22 1xsa n MET 6 Ca 0.14 3.39 -0.40 0.00 -1.81 0.00 0.00 57.70 59.02 1xsa n MET 6 Cb 0.48 -3.86 -0.08 0.00 -0.71 0.00 0.00 33.22 29.05 1xsa n MET 6 CO 0.00 0.00 0.00 0.00 1.51 0.00 0.00 175.97 177.48 1xsa s ALA 7 N -3.51 3.58 0.00 3.04 0.00 -1.26 -4.96 121.76 118.66 1xsa s ALA 7 Ca 0.00 -0.62 0.00 0.00 0.00 0.00 0.00 51.96 51.34 1xsa s ALA 7 Cb 0.00 -2.85 0.00 0.00 0.00 0.00 0.00 23.12 20.27 1xsa s ALA 7 CO 0.00 -0.70 0.00 1.28 0.00 0.00 0.00 175.76 176.34 1xsa n LEU 8 N 5.45 0.34 -4.07 0.00 4.77 -1.26 -4.87 117.00 117.36 1xsa n LEU 8 Ca -0.05 0.14 -0.32 0.00 -0.03 0.00 0.00 56.01 55.75 1xsa n LEU 8 Cb 0.50 -0.35 -0.16 0.00 -2.33 0.00 0.00 43.42 41.07 1xsa n LEU 8 CO 0.40 -0.35 -0.50 0.00 -1.33 0.00 0.00 177.39 175.60 1xsa s ARG 9 N -0.71 2.57 0.36 3.23 1.70 -1.26 -2.68 118.95 122.16 1xsa s ARG 9 Ca 0.00 -0.78 0.08 0.00 -0.47 0.00 0.00 55.73 54.56 1xsa s ARG 9 Cb 0.00 -2.42 -0.03 0.00 -0.57 0.00 0.00 34.95 31.94 1xsa s ARG 9 CO 0.00 -0.28 0.32 0.00 -1.08 0.00 0.00 175.30 174.26 1xsa s ALA 10 N 1.36 3.90 -0.05 7.88 0.00 0.43 -3.45 121.76 131.83 1xsa s ALA 10 Ca 0.03 -1.74 -0.00 0.00 0.00 0.00 0.00 51.96 50.25 1xsa s ALA 10 Cb -0.14 -1.10 0.03 0.00 0.00 0.00 0.00 23.12 21.91 1xsa s ALA 10 CO -0.11 -0.07 -0.01 0.00 0.00 0.00 0.00 175.76 175.57 1xsa s GLY 12 N 1.48 1.78 -0.21 0.00 0.00 1.47 -3.17 107.32 108.67 1xsa s GLY 12 Ca -0.03 -1.58 0.01 0.00 0.00 0.00 0.00 44.72 43.13 1xsa s GLY 12 CO -0.03 -1.45 -0.11 -2.27 0.00 0.00 0.00 173.10 169.24 1xsa s LEU 13 N -4.23 2.50 -0.48 0.66 0.20 -0.86 -2.78 118.68 113.68 1xsa s LEU 13 Ca 0.49 -0.98 -0.28 0.00 0.69 0.00 0.00 54.13 54.05 1xsa s LEU 13 Cb -0.09 -1.31 0.01 0.00 -0.43 0.00 0.00 46.19 44.37 1xsa s LEU 13 CO 0.31 -0.15 1.48 -0.63 -0.29 0.00 0.00 176.35 177.07 1xsa s ILE 14 N 1.33 3.78 -0.13 6.68 -1.09 0.42 -4.20 121.20 127.99 1xsa s ILE 14 Ca -0.02 0.73 -0.08 0.00 -2.23 0.00 0.00 60.65 59.04 1xsa s ILE 14 Cb -0.17 -4.24 -0.04 0.00 -1.58 0.00 0.00 42.46 36.43 1xsa s ILE 14 CO -0.08 -0.92 0.16 -0.63 -1.23 0.00 0.00 174.94 172.25 1xsa s ILE 15 N 6.08 5.45 0.10 2.92 1.01 -1.26 0.20 121.20 135.69 1xsa s ILE 15 Ca 0.59 0.26 -0.18 0.00 0.00 0.00 0.00 60.65 61.32 1xsa s ILE 15 Cb -0.13 -3.44 0.04 0.00 0.01 0.00 0.00 42.46 38.94 1xsa s ILE 15 CO 0.29 0.58 0.45 0.72 0.00 0.00 0.00 174.94 176.97 1xsa s PHE 16 N -0.75 -0.29 -0.05 3.97 -0.12 -0.65 -2.10 117.98 117.99 1xsa s PHE 16 Ca 0.14 0.11 0.01 0.00 -0.05 0.00 0.00 56.93 57.14 1xsa s PHE 16 Cb -0.12 0.30 0.02 0.00 -0.63 0.00 0.00 43.02 42.59 1xsa s PHE 16 CO 0.04 -0.68 -0.07 -0.98 -0.05 0.00 0.00 175.22 173.48 1xsa s ARG 17 N -3.29 1.08 -0.17 1.99 1.70 -0.97 -2.50 118.95 116.79 1xsa s ARG 17 Ca -0.00 -0.19 -0.11 0.00 -0.47 0.00 0.00 55.73 54.95 1xsa s ARG 17 Cb 0.01 -1.01 -0.05 0.00 -0.57 0.00 0.00 34.95 33.32 1xsa s ARG 17 CO -0.08 -0.06 0.19 -0.98 -1.08 0.00 0.00 175.30 173.29 1xsa s ARG 18 N 0.87 4.13 0.82 3.89 1.70 -1.25 -2.21 118.95 126.90 1xsa s ARG 18 Ca -0.12 -0.10 -0.05 0.00 -0.47 0.00 0.00 55.73 55.00 1xsa s ARG 18 Cb -0.15 -3.39 0.17 0.00 -0.57 0.00 0.00 34.95 31.01 1xsa s ARG 18 CO 0.01 0.34 1.12 0.00 -1.08 0.00 0.00 175.30 175.68 1xsa h LEU 20 N -0.92 0.94 -7.32 0.00 3.38 -1.98 -3.46 115.31 105.95 1xsa h LEU 20 Ca -0.37 -0.00 0.16 0.00 0.09 0.00 0.00 57.88 57.76 1xsa h LEU 20 Cb 1.25 -0.20 -0.12 0.00 0.09 0.00 0.00 40.66 41.68 1xsa h LEU 20 CO 0.35 0.63 0.52 -0.51 0.09 0.00 0.00 178.44 179.52 1xsa s ILE 21 N -6.08 0.00 0.49 1.22 2.07 -1.26 -5.04 121.20 112.59 1xsa s ILE 21 Ca -0.13 -0.32 -0.23 0.00 -1.41 0.00 0.00 60.65 58.56 1xsa s ILE 21 Cb 0.18 -1.52 -0.07 0.00 0.13 0.00 0.00 42.46 41.19 1xsa s ILE 21 CO 0.80 0.00 1.34 -2.84 -1.91 0.00 0.00 174.94 172.33 1xsa s PRO 22 N -3.14 3.48 0.00 3.50 0.02 -1.26 -4.19 135.00 133.41 1xsa s PRO 22 Ca 0.09 2.20 0.00 0.00 0.02 0.00 0.00 61.00 63.31 1xsa s PRO 22 Cb -0.01 -2.45 0.00 0.00 0.02 0.00 0.00 34.50 32.07 1xsa s PRO 22 CO -0.03 -0.91 0.00 1.63 -0.33 0.00 0.00 177.00 177.36 1xsa n LYS 23 N -0.58 0.00 -0.08 5.54 5.02 -1.26 -4.88 118.16 121.92 1xsa n LYS 23 Ca 0.08 0.00 -0.14 0.00 -2.02 0.00 0.00 58.31 56.23 1xsa n LYS 23 Cb 0.44 0.00 -0.14 0.00 -0.02 0.00 0.00 35.03 35.31 1xsa n LYS 23 CO 0.00 0.00 0.00 1.33 -0.52 0.00 0.00 177.40 178.21 1xsa n VAL 24 N 0.00 1.51 -0.31 -0.18 0.24 -1.26 -4.85 118.33 113.48 1xsa n VAL 24 Ca 0.00 -0.74 0.00 0.00 -2.04 0.00 0.00 64.34 61.56 1xsa n VAL 24 Cb 0.00 -1.02 0.00 0.00 -1.47 0.00 0.00 33.84 31.35 1xsa n VAL 24 CO 0.00 0.00 0.00 -0.90 -2.14 0.00 0.00 176.83 173.79 1xsa n ASP 25 N -3.05 0.00 -0.01 -1.34 5.75 -1.26 -4.93 116.55 111.71 1xsa n ASP 25 Ca -0.34 -0.16 0.14 0.00 -0.01 0.00 0.00 54.79 54.43 1xsa n ASP 25 Cb 1.08 0.00 0.69 0.00 -1.03 0.00 0.00 41.12 41.86 1xsa n ASP 25 CO 0.00 0.00 0.00 0.59 -0.11 0.00 0.00 177.20 177.68 1xsa n ASN 26 N 0.00 0.05 -1.25 -1.12 5.03 -1.26 -4.87 115.26 111.84 1xsa n ASN 26 Ca 0.00 0.02 0.03 0.00 0.87 0.00 0.00 54.58 55.49 1xsa n ASN 26 Cb 0.05 -0.32 -0.01 0.00 -1.02 0.00 0.00 39.78 38.47 1xsa n ASN 26 CO 0.00 0.00 0.00 0.59 -1.83 0.00 0.00 177.26 176.02 1xsa n ASN 27 N -1.33 -4.52 0.17 6.41 3.02 -1.26 -4.44 115.26 113.30 1xsa n ASN 27 Ca 0.12 0.97 0.02 0.00 -0.03 0.00 0.00 54.58 55.66 1xsa n ASN 27 Cb 0.28 -3.47 0.38 0.00 -0.61 0.00 0.00 39.78 36.35 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 -0.27 1.44 -3.04 5.41 0.00 -1.89 -3.43 119.26 117.48 1xsa h ALA 28 Ca -0.03 -0.29 -0.66 0.00 0.00 0.00 0.00 54.91 53.94 1xsa h ALA 28 Cb 0.59 -0.06 -0.12 0.00 0.00 0.00 0.00 17.79 18.20 1xsa h ALA 28 CO 0.01 0.41 -0.55 0.42 0.00 0.00 0.00 179.25 179.55 1xsa s ILE 29 N -4.39 4.95 0.07 0.00 1.01 -1.26 0.34 121.20 121.93 1xsa s ILE 29 Ca -0.04 0.01 0.01 0.00 0.00 0.00 0.00 60.65 60.62 1xsa s ILE 29 Cb 0.15 -3.16 -0.04 0.00 0.01 0.00 0.00 42.46 39.42 1xsa s ILE 29 CO 0.73 0.57 -0.05 -1.61 0.00 0.00 0.00 174.94 174.58 1xsa s GLU 30 N -0.59 0.67 -0.02 2.79 2.02 -0.94 -4.59 118.70 118.05 1xsa s GLU 30 Ca 0.11 -1.17 0.02 0.00 0.02 0.00 0.00 54.97 53.95 1xsa s GLU 30 Cb -0.12 -0.02 -0.03 0.00 0.10 0.00 0.00 34.13 34.05 1xsa s GLU 30 CO 0.02 -0.05 -0.06 -0.06 0.02 0.00 0.00 175.26 175.13 1xsa s PHE 31 N -3.33 2.92 -0.36 1.61 0.08 0.72 -2.28 117.98 117.34 1xsa s PHE 31 Ca 0.05 -0.01 -0.07 0.00 0.12 0.00 0.00 56.93 57.03 1xsa s PHE 31 Cb 0.04 -1.64 0.05 0.00 -0.57 0.00 0.00 43.02 40.89 1xsa s PHE 31 CO -0.06 0.37 0.15 -1.17 -0.10 0.00 0.00 175.22 174.41 1xsa s LEU 32 N -1.27 4.58 0.34 -0.37 2.96 -0.89 -1.31 118.68 122.71 1xsa s LEU 32 Ca 0.16 -1.28 0.07 0.00 -0.22 0.00 0.00 54.13 52.87 1xsa s LEU 32 Cb -0.11 -1.90 -0.03 0.00 0.50 0.00 0.00 46.19 44.66 1xsa s LEU 32 CO 0.06 -0.39 0.29 -0.76 -1.32 0.00 0.00 176.35 174.23 1xsa s LEU 33 N 1.39 3.59 -0.04 -0.68 1.43 -1.17 -4.64 118.68 118.56 1xsa s LEU 33 Ca 0.00 -0.50 0.05 0.00 -1.03 0.00 0.00 54.13 52.64 1xsa s LEU 33 Cb -0.20 -2.20 -0.00 0.00 0.03 0.00 0.00 46.19 43.81 1xsa s LEU 33 CO 0.02 -0.35 -0.18 -0.76 0.23 0.00 0.00 176.35 175.30 1xsa s LEU 34 N -3.99 1.95 -0.51 1.79 1.43 0.64 -2.85 118.68 117.14 1xsa s LEU 34 Ca 0.41 -0.38 -0.16 0.00 -1.03 0.00 0.00 54.13 52.97 1xsa s LEU 34 Cb -0.06 -1.04 0.10 0.00 0.03 0.00 0.00 46.19 45.23 1xsa s LEU 34 CO 0.26 0.17 0.48 -1.58 0.23 0.00 0.00 176.35 175.92 1xsa s GLN 35 N -0.02 3.00 0.24 1.70 0.74 0.46 -1.67 119.66 124.12 1xsa s GLN 35 Ca -0.03 -1.47 -0.31 0.00 0.05 0.00 0.00 55.36 53.60 1xsa s GLN 35 Cb -0.12 -4.21 -0.12 0.00 1.10 0.00 0.00 33.01 29.67 1xsa s GLN 35 CO 0.02 -1.21 1.66 0.00 -0.55 0.00 0.00 175.29 175.21 1xsa s ALA 36 N 1.78 3.86 -0.89 1.58 0.00 -1.05 -3.49 121.76 123.54 1xsa s ALA 36 Ca 0.05 1.57 0.26 0.00 0.00 0.00 0.00 51.96 53.84 1xsa s ALA 36 Cb -0.26 -3.67 0.65 0.00 0.00 0.00 0.00 23.12 19.84 1xsa s ALA 36 CO 0.05 -0.94 1.53 0.45 0.00 0.00 0.00 175.76 176.85 1xsa n SER 37 N 3.25 0.46 -4.45 0.00 2.88 -1.26 -3.26 113.62 111.24 1xsa n SER 37 Ca 0.13 0.07 -0.40 0.00 -1.33 0.00 0.00 58.87 57.34 1xsa n SER 37 Cb 0.36 -0.01 -0.11 0.00 -0.75 0.00 0.00 64.21 63.70 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 -3.41 5.78 0.00 -3.46 2.15 -1.26 -4.72 116.67 111.74 1xsa s ASP 38 Ca 0.10 -0.67 0.00 0.00 0.43 0.00 0.00 52.55 52.42 1xsa s ASP 38 Cb 0.16 -2.06 0.00 0.00 -0.30 0.00 0.00 42.92 40.73 1xsa s ASP 38 CO 0.66 -0.28 0.00 0.61 -0.17 0.00 0.00 175.17 175.99 1xsa n GLY 39 N 5.04 1.30 0.00 2.66 0.00 -1.26 -4.73 105.19 108.19 1xsa n GLY 39 Ca -0.13 -0.53 0.00 0.00 0.00 0.00 0.00 46.02 45.36 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 0.00 -2.10 -0.61 -6.64 -1.26 -5.04 119.36 103.71 1xsa n ILE 40 Ca 0.00 -0.01 -0.04 0.00 -1.77 0.00 0.00 62.75 60.93 1xsa n ILE 40 Cb 0.00 1.85 0.02 0.00 -1.44 0.00 0.00 39.64 40.07 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 -0.69 -3.53 4.28 8.25 -1.20 -5.05 115.22 117.27 1xsa n HIS 41 Ca 0.00 0.25 -0.21 0.00 -0.26 0.00 0.00 57.72 57.50 1xsa n HIS 41 Cb 0.28 -2.95 -0.01 0.00 1.12 0.00 0.00 29.99 28.43 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 -3.11 3.31 -0.12 4.41 -3.43 -1.26 -4.85 115.29 110.24 1xsa s HIS 42 Ca 0.10 0.02 -0.03 0.00 -0.80 0.00 0.00 55.06 54.35 1xsa s HIS 42 Cb -0.01 -1.89 -0.03 0.00 -1.43 0.00 0.00 32.58 29.21 1xsa s HIS 42 CO 0.21 0.10 0.01 -1.58 -2.00 0.00 0.00 174.74 171.48 1xsa s TRP 43 N -2.20 3.16 -0.10 0.38 0.52 -1.26 -2.54 118.94 116.91 1xsa s TRP 43 Ca 0.41 0.07 -0.30 0.00 0.02 0.00 0.00 56.10 56.31 1xsa s TRP 43 Cb -0.09 -1.89 0.11 0.00 -1.15 0.00 0.00 33.47 30.45 1xsa s TRP 43 CO 0.32 0.31 0.93 -0.08 0.02 0.00 0.00 176.95 178.45 1xsa s THR 44 N -0.37 0.00 0.74 2.01 -1.32 -0.67 -4.43 115.64 111.60 1xsa s THR 44 Ca 0.07 0.00 -0.12 0.00 -1.21 0.00 0.00 61.69 60.44 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 0.02 0.00 1.10 -2.16 -2.21 0.00 0.00 174.62 171.37 1xsa s PRO 45 N -1.82 2.38 -0.84 7.08 0.04 -1.26 -0.26 135.00 140.32 1xsa s PRO 45 Ca -0.00 1.23 -0.21 0.00 0.04 0.00 0.00 61.00 62.05 1xsa s PRO 45 Cb -0.01 -1.91 -0.21 0.00 0.04 0.00 0.00 34.50 32.42 1xsa s PRO 45 CO -0.01 -1.55 2.38 -2.30 0.04 0.00 0.00 177.00 175.55 1xsa n PRO 46 N -3.25 0.37 -4.43 0.56 -0.01 -1.26 -4.75 135.00 122.23 1xsa n PRO 46 Ca 0.09 -0.29 -0.22 0.00 -0.01 0.00 0.00 63.50 63.07 1xsa n PRO 46 Cb 0.53 -2.42 -0.13 0.00 -0.01 0.00 0.00 33.50 31.46 1xsa n PRO 46 CO 0.00 0.00 0.00 0.21 -0.01 0.00 0.00 175.50 175.70 1xsa s LYS 47 N 8.21 1.09 0.10 -0.52 2.20 -1.26 -2.02 119.74 127.55 1xsa s LYS 47 Ca 1.14 -0.87 -0.08 0.00 -0.36 0.00 0.00 55.97 55.79 1xsa s LYS 47 Cb -0.56 -1.16 -0.00 0.00 -1.51 0.00 0.00 37.83 34.60 1xsa s LYS 47 CO 0.34 0.29 0.20 0.20 -0.36 0.00 0.00 175.35 176.02 1xsa s GLY 48 N -1.26 0.20 0.91 5.54 0.00 -1.21 -4.97 107.32 106.52 1xsa s GLY 48 Ca 0.04 -0.70 -0.12 0.00 0.00 0.00 0.00 44.72 43.93 1xsa s GLY 48 CO 0.02 -0.83 1.14 -1.58 0.00 0.00 0.00 173.10 171.84 1xsa s HIS 49 N -3.89 2.53 -0.13 1.90 2.46 -1.26 -2.37 115.29 114.53 1xsa s HIS 49 Ca 0.08 0.87 -0.16 0.00 0.47 0.00 0.00 55.06 56.32 1xsa s HIS 49 Cb 0.05 -3.38 -0.04 0.00 -0.13 0.00 0.00 32.58 29.07 1xsa s HIS 49 CO -0.08 -2.34 0.37 0.54 -2.47 0.00 0.00 174.74 170.76 1xsa s VAL 50 N -3.27 5.25 0.39 0.89 0.11 -1.22 -4.81 120.40 117.73 1xsa s VAL 50 Ca 0.64 0.72 -0.12 0.00 -2.93 0.00 0.00 61.98 60.29 1xsa s VAL 50 Cb -0.15 -3.71 -0.07 0.00 -1.53 0.00 0.00 36.38 30.92 1xsa s VAL 50 CO 0.53 0.38 0.78 -1.61 -3.33 0.00 0.00 175.10 171.85 1xsa s GLU 51 N 0.43 3.87 0.00 1.54 2.02 -1.26 -4.60 118.70 120.69 1xsa s GLU 51 Ca 0.21 0.58 0.00 0.00 0.02 0.00 0.00 54.97 55.78 1xsa s GLU 51 Cb -0.14 -2.37 0.00 0.00 0.10 0.00 0.00 34.13 31.72 1xsa s GLU 51 CO 0.07 -0.00 0.18 -0.35 0.02 0.00 0.00 175.26 175.17 1xsa n PRO 52 N -1.05 0.00 -2.68 0.39 -0.04 -1.26 -1.91 135.00 128.44 1xsa n PRO 52 Ca 0.03 0.00 -0.08 0.00 -0.04 0.00 0.00 63.50 63.41 1xsa n PRO 52 Cb 0.54 -1.21 0.04 0.00 -0.04 0.00 0.00 33.50 32.83 1xsa n PRO 52 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1xsa n GLY 53 N -0.64 1.53 0.00 0.55 0.00 -1.26 -5.10 105.19 100.27 1xsa n GLY 53 Ca 0.00 -1.19 0.00 0.00 0.00 0.00 0.00 46.02 44.83 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 -0.16 0.00 -4.38 1.61 -0.58 -0.80 -5.14 120.64 111.18 1xsa n GLU 54 Ca 0.08 0.00 -0.19 0.00 -0.42 0.00 0.00 57.16 56.63 1xsa n GLU 54 Cb 0.82 0.00 -0.10 0.00 -0.57 0.00 0.00 31.44 31.59 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 0.45 1.79 0.00 1.62 2.15 -1.26 -4.95 116.67 116.47 1xsa s ASP 55 Ca 0.00 -1.42 -0.25 0.00 0.43 0.00 0.00 52.55 51.31 1xsa s ASP 55 Cb 0.00 0.12 -0.17 0.00 -0.30 0.00 0.00 42.92 42.57 1xsa s ASP 55 CO 0.00 -0.72 1.24 0.44 -0.17 0.00 0.00 175.17 175.97 1xsa h ASP 56 N 2.22 -0.21 -0.01 -0.34 3.32 -1.98 -1.34 116.42 118.07 1xsa h ASP 56 Ca -0.39 -0.26 -0.10 0.00 0.02 0.00 0.00 57.03 56.30 1xsa h ASP 56 Cb 1.25 0.06 0.01 0.00 0.22 0.00 0.00 39.33 40.86 1xsa h ASP 56 CO 0.63 0.18 -0.39 0.25 -1.72 0.00 0.00 179.24 178.19 1xsa h LEU 57 N -0.64 0.36 -1.82 1.55 5.85 -1.97 -2.71 115.31 115.94 1xsa h LEU 57 Ca -0.03 -0.75 0.22 0.00 0.84 0.00 0.00 57.88 58.17 1xsa h LEU 57 Cb 0.46 -0.11 -0.05 0.00 0.37 0.00 0.00 40.66 41.34 1xsa h LEU 57 CO 0.04 1.06 0.59 -0.33 -0.34 0.00 0.00 178.44 179.46 1xsa h GLU 58 N -0.30 0.15 -0.17 1.25 4.39 -1.97 0.63 114.58 118.56 1xsa h GLU 58 Ca -0.04 -0.01 -0.03 0.00 0.34 0.00 0.00 59.36 59.62 1xsa h GLU 58 Cb 1.11 -0.03 -0.01 0.00 -0.10 0.00 0.00 28.75 29.72 1xsa h GLU 58 CO 0.08 0.10 -0.00 1.15 -1.16 0.00 0.00 179.01 179.17 1xsa h THR 59 N 0.15 1.26 -0.49 1.13 2.02 -1.07 1.51 112.91 117.42 1xsa h THR 59 Ca 0.42 -0.87 -0.02 0.00 0.77 0.00 0.00 66.41 66.72 1xsa h THR 59 Cb 1.41 1.50 -0.02 0.00 -1.74 0.00 0.00 68.15 69.30 1xsa h THR 59 CO -0.07 0.26 0.25 0.00 0.37 0.00 0.00 175.52 176.33 1xsa h ALA 60 N 0.76 0.63 -0.43 6.16 0.00 0.34 0.13 119.26 126.85 1xsa h ALA 60 Ca 0.05 -0.11 -0.07 0.00 0.00 0.00 0.00 54.91 54.77 1xsa h ALA 60 Cb 0.39 -0.19 -0.02 0.00 0.00 0.00 0.00 17.79 17.97 1xsa h ALA 60 CO 0.01 0.18 -0.03 -0.07 0.00 0.00 0.00 179.25 179.34 1xsa h LEU 61 N 0.65 0.69 -0.02 0.00 3.38 -0.08 0.24 115.31 120.16 1xsa h LEU 61 Ca 0.17 -0.17 -0.00 0.00 0.09 0.00 0.00 57.88 57.97 1xsa h LEU 61 Cb 0.10 -0.18 -0.00 0.00 0.09 0.00 0.00 40.66 40.66 1xsa h LEU 61 CO -0.02 0.79 0.01 -0.09 0.09 0.00 0.00 178.44 179.22 1xsa h ARG 62 N 0.67 0.03 0.00 1.13 2.43 0.33 -2.49 114.38 116.48 1xsa h ARG 62 Ca 0.13 -0.00 -0.08 0.00 -0.81 0.00 0.00 59.98 59.22 1xsa h ARG 62 Cb 0.47 -0.01 -0.01 0.00 -0.42 0.00 0.00 29.97 30.00 1xsa h ARG 62 CO 0.02 0.08 -0.38 0.00 -1.51 0.00 0.00 179.97 178.18 1xsa h ALA 63 N 0.95 1.02 -0.41 2.80 0.00 -0.58 -2.80 119.26 120.24 1xsa h ALA 63 Ca 0.01 -0.35 0.06 0.00 0.00 0.00 0.00 54.91 54.63 1xsa h ALA 63 Cb 0.05 -0.06 -0.05 0.00 0.00 0.00 0.00 17.79 17.73 1xsa h ALA 63 CO -0.00 0.48 0.10 1.15 0.00 0.00 0.00 179.25 180.98 1xsa h THR 64 N 0.00 0.81 0.01 0.00 2.02 -0.48 1.03 112.91 116.29 1xsa h THR 64 Ca -0.00 -0.08 -0.06 0.00 0.77 0.00 0.00 66.41 67.04 1xsa h THR 64 Cb 0.88 0.55 0.00 0.00 -1.74 0.00 0.00 68.15 67.85 1xsa h THR 64 CO 0.05 0.04 -0.23 -0.61 0.37 0.00 0.00 175.52 175.14 1xsa h GLN 65 N 0.23 0.14 -0.37 6.66 4.15 0.04 -1.57 115.11 124.39 1xsa h GLN 65 Ca 0.20 -0.16 -0.04 0.00 0.77 0.00 0.00 58.65 59.42 1xsa h GLN 65 Cb 0.23 0.05 -0.02 0.00 0.21 0.00 0.00 27.48 27.95 1xsa h GLN 65 CO -0.25 0.93 0.08 1.49 -1.93 0.00 0.00 178.83 179.16 1xsa h GLU 66 N -0.58 0.61 0.15 1.69 4.81 -1.30 2.34 114.58 122.30 1xsa h GLU 66 Ca -0.03 -0.15 -0.29 0.00 -0.13 0.00 0.00 59.36 58.76 1xsa h GLU 66 Cb 1.02 -0.08 0.03 0.00 0.63 0.00 0.00 28.75 30.35 1xsa h GLU 66 CO 0.04 0.65 -1.22 0.93 -0.73 0.00 0.00 179.01 178.69 1xsa h GLU 67 N 0.46 0.56 0.00 1.92 5.08 0.98 -2.66 114.58 120.92 1xsa h GLU 67 Ca 0.12 -0.80 0.00 0.00 -1.00 0.00 0.00 59.36 57.67 1xsa h GLU 67 Cb 0.33 0.28 0.00 0.00 0.50 0.00 0.00 28.75 29.85 1xsa h GLU 67 CO 0.00 1.37 -1.28 0.00 -1.00 0.00 0.00 179.01 178.10 1xsa n ALA 68 N -2.68 2.83 -0.36 3.43 0.00 -0.63 -4.24 120.51 118.86 1xsa n ALA 68 Ca -0.14 -0.32 0.00 0.00 0.00 0.00 0.00 53.44 52.97 1xsa n ALA 68 Cb 0.98 -0.45 0.00 0.00 0.00 0.00 0.00 19.45 19.98 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 1.62 0.75 3.57 0.00 0.00 0.79 0.17 105.19 112.09 1xsa n GLY 69 Ca -0.01 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.65 1xsa n GLY 69 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1xsa s ILE 70 N -2.36 4.77 0.42 -0.61 1.01 -0.97 -4.27 121.20 119.19 1xsa s ILE 70 Ca 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 60.65 60.63 1xsa s ILE 70 Cb 0.00 -3.20 -0.01 0.00 0.01 0.00 0.00 42.46 39.26 1xsa s ILE 70 CO 0.00 0.38 0.64 -1.83 0.00 0.00 0.00 174.94 174.13 1xsa s GLU 71 N 1.01 3.18 0.57 2.79 -1.05 -1.26 0.40 118.70 124.33 1xsa s GLU 71 Ca 0.05 -0.45 0.32 0.00 -0.15 0.00 0.00 54.97 54.73 1xsa s GLU 71 Cb -0.14 -2.59 1.70 0.00 -0.44 0.00 0.00 34.13 32.67 1xsa s GLU 71 CO 0.03 -0.16 2.16 0.00 0.95 0.00 0.00 175.26 178.24 1xsa h ALA 72 N 0.49 1.26 -0.90 -0.84 0.00 -1.87 -2.30 119.26 115.11 1xsa h ALA 72 Ca -0.47 -0.06 0.21 0.00 0.00 0.00 0.00 54.91 54.59 1xsa h ALA 72 Cb 1.24 -0.01 -0.06 0.00 0.00 0.00 0.00 17.79 18.96 1xsa h ALA 72 CO 0.58 0.08 0.60 0.78 0.00 0.00 0.00 179.25 181.29 1xsa h GLY 73 N 0.61 0.81 -1.65 0.00 0.00 -1.99 0.25 103.07 101.10 1xsa h GLY 73 Ca -0.00 -0.17 0.00 0.00 0.00 0.00 0.00 47.33 47.16 1xsa h GLY 73 CO 0.01 -0.01 0.00 0.61 0.00 0.00 0.00 176.54 177.15 1xsa n GLN 74 N -4.50 1.84 -4.25 4.80 10.64 -0.88 -4.94 117.38 120.09 1xsa n GLN 74 Ca 0.19 -1.75 -0.29 0.00 -1.83 0.00 0.00 57.00 53.32 1xsa n GLN 74 Cb 0.72 -1.39 -0.10 0.00 -0.86 0.00 0.00 30.24 28.61 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 -1.57 2.94 -0.20 2.61 1.43 0.87 -2.29 118.68 122.47 1xsa s LEU 75 Ca 0.25 -0.46 0.01 0.00 -1.03 0.00 0.00 54.13 52.90 1xsa s LEU 75 Cb 0.17 -1.73 0.03 0.00 0.03 0.00 0.00 46.19 44.69 1xsa s LEU 75 CO 0.25 0.17 -0.15 0.28 0.23 0.00 0.00 176.35 177.12 1xsa s THR 76 N -1.26 1.92 -0.79 5.49 -1.32 -0.96 -4.79 115.64 113.93 1xsa s THR 76 Ca 0.21 -1.05 -0.25 0.00 -1.21 0.00 0.00 61.69 59.38 1xsa s THR 76 Cb -0.11 -1.86 -0.01 0.00 -1.51 0.00 0.00 72.50 69.02 1xsa s THR 76 CO 0.13 0.33 1.72 -0.63 -2.21 0.00 0.00 174.62 173.96 1xsa s ILE 77 N 1.30 3.54 0.40 5.08 -1.09 -1.26 -2.67 121.20 126.50 1xsa s ILE 77 Ca 0.01 -0.10 0.07 0.00 -2.23 0.00 0.00 60.65 58.40 1xsa s ILE 77 Cb -0.15 -4.31 0.24 0.00 -1.58 0.00 0.00 42.46 36.66 1xsa s ILE 77 CO -0.10 -1.25 2.03 0.40 -1.23 0.00 0.00 174.94 174.79 1xsa h ILE 78 N 6.84 1.12 0.00 2.92 5.03 -1.73 -3.47 117.51 128.22 1xsa h ILE 78 Ca -0.08 -0.30 0.00 0.00 -0.12 0.00 0.00 64.86 64.36 1xsa h ILE 78 Cb 1.07 0.62 0.00 0.00 -3.03 0.00 0.00 36.82 35.48 1xsa h ILE 78 CO 1.26 0.13 0.00 -0.62 -0.68 0.00 0.00 178.15 178.24 1xsa n GLU 79 N -4.44 0.00 0.00 2.37 4.71 -1.24 -4.84 120.64 117.21 1xsa n GLU 79 Ca 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 57.16 57.17 1xsa n GLU 79 Cb 0.10 0.00 0.00 0.00 -1.01 0.00 0.00 31.44 30.53 1xsa n GLU 79 CO 0.00 0.00 0.00 0.41 0.09 0.00 0.00 177.13 177.63 1xsa n GLY 80 N 0.00 0.23 3.42 0.62 0.00 -1.26 -4.37 105.19 103.83 1xsa n GLY 80 Ca 0.00 -0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.64 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 3.13 -0.24 1.61 2.19 -1.26 -5.04 117.98 118.37 1xsa s PHE 81 Ca 0.00 -0.60 -0.03 0.00 0.33 0.00 0.00 56.93 56.63 1xsa s PHE 81 Cb 0.00 -2.28 0.13 0.00 -1.31 0.00 0.00 43.02 39.56 1xsa s PHE 81 CO 0.00 -0.44 0.41 0.21 1.83 0.00 0.00 175.22 177.23 1xsa s LYS 82 N 1.59 0.37 0.14 10.12 2.36 -1.26 -4.03 119.74 129.02 1xsa s LYS 82 Ca 0.05 0.67 -0.09 0.00 -2.55 0.00 0.00 55.97 54.05 1xsa s LYS 82 Cb -0.16 -0.23 -0.01 0.00 -1.05 0.00 0.00 37.83 36.38 1xsa s LYS 82 CO 0.04 -0.57 0.25 1.03 1.55 0.00 0.00 175.35 177.65 1xsa s ARG 83 N 2.59 1.05 -0.91 4.03 1.81 -1.26 -5.02 118.95 121.24 1xsa s ARG 83 Ca 0.11 -1.10 -0.25 0.00 -1.72 0.00 0.00 55.73 52.77 1xsa s ARG 83 Cb -0.15 0.37 0.04 0.00 -0.45 0.00 0.00 34.95 34.76 1xsa s ARG 83 CO -0.16 -0.37 1.40 -1.21 -0.68 0.00 0.00 175.30 174.28 1xsa s GLU 84 N -3.93 3.41 0.09 3.54 8.01 -1.26 -2.99 118.70 125.57 1xsa s GLU 84 Ca 0.13 -0.75 -0.31 0.00 0.01 0.00 0.00 54.97 54.05 1xsa s GLU 84 Cb 0.04 -4.89 -0.09 0.00 -4.31 0.00 0.00 34.13 24.88 1xsa s GLU 84 CO -0.04 -2.21 1.67 -1.17 0.01 0.00 0.00 175.26 173.53 1xsa s LEU 85 N 5.39 4.37 -0.06 1.80 2.96 5.73 -4.54 118.68 134.33 1xsa s LEU 85 Ca 0.42 2.56 0.02 0.00 -0.22 0.00 0.00 54.13 56.91 1xsa s LEU 85 Cb -0.03 -3.57 0.01 0.00 0.50 0.00 0.00 46.19 43.10 1xsa s LEU 85 CO 0.00 -0.90 -0.12 0.20 -1.32 0.00 0.00 176.35 174.21 1xsa s ASN 86 N 2.26 1.71 0.17 3.68 0.02 -1.25 0.37 114.94 121.90 1xsa s ASN 86 Ca 0.75 -0.29 -0.15 0.00 -1.02 0.00 0.00 52.86 52.15 1xsa s ASN 86 Cb -0.42 -0.78 0.02 0.00 0.02 0.00 0.00 41.25 40.10 1xsa s ASN 86 CO 0.33 0.03 0.44 -0.72 0.02 0.00 0.00 177.10 177.20 1xsa s TYR 87 N 0.65 -0.03 -1.41 2.20 1.13 -1.18 -4.90 117.35 113.81 1xsa s TYR 87 Ca -0.14 -0.32 0.13 0.00 -1.41 0.00 0.00 57.07 55.33 1xsa s TYR 87 Cb -0.15 0.26 0.06 0.00 -1.10 0.00 0.00 41.96 41.03 1xsa s TYR 87 CO 0.03 -0.82 0.83 1.33 -2.51 0.00 0.00 175.55 174.41 1xsa n VAL 88 N -0.28 0.00 0.00 -3.49 0.24 -1.26 -2.63 118.33 110.90 1xsa n VAL 88 Ca -0.11 -0.44 0.00 0.00 -2.04 0.00 0.00 64.34 61.75 1xsa n VAL 88 Cb 0.63 1.22 0.00 0.00 -1.47 0.00 0.00 33.84 34.21 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 0.32 0.00 -0.15 2.33 0.00 -1.26 0.27 120.51 122.02 1xsa n ALA 89 Ca 0.07 0.00 -0.10 0.00 0.00 0.00 0.00 53.44 53.41 1xsa n ALA 89 Cb 0.30 0.00 -0.01 0.00 0.00 0.00 0.00 19.45 19.74 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 0.70 0.00 0.00 3.08 -2.06 -3.48 114.38 112.62 1xsa h ARG 90 Ca 0.00 -0.19 0.00 0.00 0.07 0.00 0.00 59.98 59.86 1xsa h ARG 90 Cb 0.00 -0.08 0.00 0.00 0.08 0.00 0.00 29.97 29.97 1xsa h ARG 90 CO 0.00 0.73 0.00 0.27 -1.07 0.00 0.00 179.97 179.90 1xsa n ASN 91 N -4.50 0.00 -2.35 7.04 6.94 0.75 -5.13 115.26 118.02 1xsa n ASN 91 Ca -0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 54.58 54.55 1xsa n ASN 91 Cb 0.24 0.00 -0.01 0.00 -2.36 0.00 0.00 39.78 37.65 1xsa n ASN 91 CO 0.00 0.00 0.00 0.29 -1.03 0.00 0.00 177.26 176.52 1xsa n LYS 92 N -0.01 -3.73 -2.44 -3.83 4.76 -1.26 -4.67 118.16 106.97 1xsa n LYS 92 Ca 0.00 2.73 -0.42 0.00 -2.87 0.00 0.00 58.31 57.75 1xsa n LYS 92 Cb 0.00 -3.60 -0.03 0.00 -1.84 0.00 0.00 35.03 29.56 1xsa n LYS 92 CO 0.00 0.00 0.00 -1.25 -1.37 0.00 0.00 177.40 174.78 1xsa s PRO 93 N -0.44 4.44 0.09 1.97 0.04 -1.26 -4.42 135.00 135.42 1xsa s PRO 93 Ca -0.04 1.74 0.04 0.00 0.04 0.00 0.00 61.00 62.78 1xsa s PRO 93 Cb 0.00 -3.35 -0.03 0.00 0.04 0.00 0.00 34.50 31.15 1xsa s PRO 93 CO 0.10 -0.24 -0.11 0.15 0.04 0.00 0.00 177.00 176.94 1xsa s LYS 94 N 1.04 0.82 0.16 4.56 1.02 -1.08 -4.98 119.74 121.28 1xsa s LYS 94 Ca 0.58 -1.07 -0.26 0.00 0.02 0.00 0.00 55.97 55.24 1xsa s LYS 94 Cb -0.29 -0.61 -0.08 0.00 -0.52 0.00 0.00 37.83 36.34 1xsa s LYS 94 CO 0.29 0.11 0.82 0.99 -0.92 0.00 0.00 175.35 176.64 1xsa s THR 95 N -2.01 4.36 -0.03 2.17 2.01 -1.09 -3.09 115.64 117.96 1xsa s THR 95 Ca 0.02 1.79 0.00 0.00 0.31 0.00 0.00 61.69 63.82 1xsa s THR 95 Cb -0.06 -4.19 0.03 0.00 0.01 0.00 0.00 72.50 68.30 1xsa s THR 95 CO 0.01 0.49 0.01 -0.69 -0.69 0.00 0.00 174.62 173.75 1xsa s VAL 96 N -0.96 0.09 -0.13 3.82 1.01 1.18 0.16 120.40 125.58 1xsa s VAL 96 Ca 0.38 0.14 -0.04 0.00 0.00 0.00 0.00 61.98 62.46 1xsa s VAL 96 Cb -0.23 -0.20 -0.03 0.00 0.00 0.00 0.00 36.38 35.91 1xsa s VAL 96 CO 0.27 0.13 0.02 -0.63 0.00 0.00 0.00 175.10 174.89 1xsa s ILE 97 N 1.07 4.47 -0.14 2.22 1.01 0.23 0.93 121.20 130.98 1xsa s ILE 97 Ca -0.09 -0.17 0.01 0.00 0.00 0.00 0.00 60.65 60.40 1xsa s ILE 97 Cb -0.13 -2.94 -0.01 0.00 0.01 0.00 0.00 42.46 39.39 1xsa s ILE 97 CO -0.02 0.54 -0.16 -0.31 0.00 0.00 0.00 174.94 175.00 1xsa s TYR 98 N -0.30 2.76 0.14 3.97 1.51 -1.16 0.43 117.35 124.70 1xsa s TYR 98 Ca 0.07 -0.91 0.09 0.00 -1.01 0.00 0.00 57.07 55.32 1xsa s TYR 98 Cb -0.12 -1.85 -0.04 0.00 -0.11 0.00 0.00 41.96 39.84 1xsa s TYR 98 CO 0.02 -0.38 -0.17 -1.58 -1.11 0.00 0.00 175.55 172.33 1xsa s TRP 99 N 0.59 2.53 -0.01 2.71 0.51 -1.12 -4.13 118.94 120.03 1xsa s TRP 99 Ca -0.09 -0.27 -0.26 0.00 -2.12 0.00 0.00 56.10 53.37 1xsa s TRP 99 Cb -0.16 -1.30 -0.04 0.00 -0.81 0.00 0.00 33.47 31.16 1xsa s TRP 99 CO 0.03 0.43 0.79 -0.51 -0.51 0.00 0.00 176.95 177.19 1xsa s LEU 100 N -2.38 4.38 0.01 2.99 1.43 -1.26 0.16 118.68 124.02 1xsa s LEU 100 Ca 0.20 1.40 0.01 0.00 -1.03 0.00 0.00 54.13 54.71 1xsa s LEU 100 Cb -0.10 -3.26 -0.01 0.00 0.03 0.00 0.00 46.19 42.85 1xsa s LEU 100 CO 0.11 -0.10 -0.04 0.00 0.23 0.00 0.00 176.35 176.56 1xsa s ALA 101 N 0.52 0.26 -0.04 4.21 0.00 0.13 -1.78 121.76 125.06 1xsa s ALA 101 Ca 0.41 -0.33 0.06 0.00 0.00 0.00 0.00 51.96 52.10 1xsa s ALA 101 Cb -0.20 0.01 -0.01 0.00 0.00 0.00 0.00 23.12 22.92 1xsa s ALA 101 CO 0.22 -0.00 -0.22 -2.00 0.00 0.00 0.00 175.76 173.76 1xsa s GLU 102 N -0.63 2.15 -0.41 0.00 2.12 -1.09 -1.64 118.70 119.21 1xsa s GLU 102 Ca -0.05 -0.79 -0.23 0.00 0.36 0.00 0.00 54.97 54.27 1xsa s GLU 102 Cb -0.05 -1.88 0.02 0.00 0.26 0.00 0.00 34.13 32.48 1xsa s GLU 102 CO -0.00 0.36 0.77 0.14 -0.54 0.00 0.00 175.26 175.99 1xsa s VAL 103 N -0.17 4.70 -1.21 3.70 -7.23 -1.04 -2.27 120.40 116.87 1xsa s VAL 103 Ca -0.01 0.63 0.13 0.00 -1.81 0.00 0.00 61.98 60.92 1xsa s VAL 103 Cb -0.12 -4.26 0.17 0.00 0.56 0.00 0.00 36.38 32.73 1xsa s VAL 103 CO 0.02 -0.58 1.39 2.29 -0.31 0.00 0.00 175.10 177.91 1xsa n LYS 104 N 6.55 0.09 -3.41 4.82 2.85 -0.97 -4.12 118.16 123.99 1xsa n LYS 104 Ca 0.02 0.22 -0.44 0.00 -1.05 0.00 0.00 58.31 57.06 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 -2.79 6.03 0.51 -5.58 -0.00 -1.26 -4.90 116.67 108.67 1xsa s ASP 105 Ca 0.09 -1.90 0.22 0.00 -0.00 0.00 0.00 52.55 50.97 1xsa s ASP 105 Cb 0.09 -2.13 1.31 0.00 -0.00 0.00 0.00 42.92 42.18 1xsa s ASP 105 CO 0.22 -0.78 2.00 0.22 -0.00 0.00 0.00 175.17 176.84 1xsa h TYR 106 N 8.64 0.10 -0.68 4.23 5.03 -1.98 0.36 116.97 132.67 1xsa h TYR 106 Ca -0.24 0.00 -0.30 0.00 2.58 0.00 0.00 58.73 60.77 1xsa h TYR 106 Cb 1.08 -0.03 -0.18 0.00 1.55 0.00 0.00 36.73 39.15 1xsa h TYR 106 CO 0.71 0.04 0.29 -0.40 -1.32 0.00 0.00 178.16 177.48 1xsa n ASP 107 N -4.41 3.67 -4.21 -2.11 3.85 -1.26 -5.03 116.55 107.05 1xsa n ASP 107 Ca 0.09 -3.51 -0.38 0.00 -0.71 0.00 0.00 54.79 50.28 1xsa n ASP 107 Cb 0.52 -0.73 0.02 0.00 -1.35 0.00 0.00 41.12 39.58 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 -0.84 0.17 -3.14 2.12 3.14 0.13 -4.82 118.33 115.09 1xsa n VAL 108 Ca 0.44 -0.49 -0.44 0.00 -2.96 0.00 0.00 64.34 60.89 1xsa n VAL 108 Cb 1.35 -0.06 -0.06 0.00 -1.06 0.00 0.00 33.84 34.01 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 -1.39 3.10 -0.99 1.45 2.12 -1.26 -4.98 118.70 116.75 1xsa s GLU 109 Ca 0.54 -0.99 -0.23 0.00 0.36 0.00 0.00 54.97 54.64 1xsa s GLU 109 Cb -0.41 -4.14 0.04 0.00 0.26 0.00 0.00 34.13 29.88 1xsa s GLU 109 CO 0.69 -1.31 1.51 0.42 -0.54 0.00 0.00 175.26 176.03 1xsa s ILE 110 N 2.68 3.85 -0.17 -3.70 -1.09 -1.26 -4.41 121.20 117.10 1xsa s ILE 110 Ca 0.14 -0.65 -0.16 0.00 -2.23 0.00 0.00 60.65 57.75 1xsa s ILE 110 Cb -0.20 -4.91 -0.04 0.00 -1.58 0.00 0.00 42.46 35.73 1xsa s ILE 110 CO 0.10 -1.80 0.39 -0.13 -1.23 0.00 0.00 174.94 172.27 1xsa s ARG 111 N 5.29 4.24 -0.39 2.79 0.52 0.45 -4.83 118.95 127.03 1xsa s ARG 111 Ca 0.49 0.24 -0.13 0.00 -0.52 0.00 0.00 55.73 55.80 1xsa s ARG 111 Cb -0.01 -3.48 0.02 0.00 0.52 0.00 0.00 34.95 31.99 1xsa s ARG 111 CO -0.08 0.09 0.26 -0.51 0.02 0.00 0.00 175.30 175.08 1xsa s LEU 112 N 0.90 4.88 0.79 2.53 1.43 -1.25 0.10 118.68 128.06 1xsa s LEU 112 Ca 0.20 -0.85 -0.11 0.00 -1.03 0.00 0.00 54.13 52.34 1xsa s LEU 112 Cb -0.14 -2.11 0.07 0.00 0.03 0.00 0.00 46.19 44.04 1xsa s LEU 112 CO 0.07 -0.39 1.15 -0.44 0.23 0.00 0.00 176.35 176.97 1xsa s SER 113 N 1.65 4.59 -0.94 2.29 0.01 -1.00 -4.80 113.70 115.51 1xsa s SER 113 Ca 0.04 0.76 -0.24 0.00 1.31 0.00 0.00 55.95 57.82 1xsa s SER 113 Cb -0.19 -1.29 -0.23 0.00 0.21 0.00 0.00 66.02 64.52 1xsa s SER 113 CO 0.09 -1.84 2.51 1.57 0.41 0.00 0.00 173.24 175.98 1xsa n HIS 114 N -3.25 0.53 0.00 2.43 -0.00 -1.26 -3.02 115.22 110.65 1xsa n HIS 114 Ca 0.08 0.23 0.00 0.00 0.46 0.00 0.00 57.72 58.49 1xsa n HIS 114 Cb 0.61 -1.90 0.00 0.00 -0.12 0.00 0.00 29.99 28.58 1xsa n HIS 114 CO 0.00 0.00 0.00 -1.91 0.46 0.00 0.00 176.34 174.89 1xsa n GLU 115 N 7.74 0.00 -4.56 1.57 2.13 -1.26 -5.04 120.64 121.22 1xsa n GLU 115 Ca 0.63 0.00 -0.31 0.00 0.66 0.00 0.00 57.16 58.14 1xsa n GLU 115 Cb 0.13 0.00 -0.12 0.00 0.27 0.00 0.00 31.44 31.73 1xsa n GLU 115 CO 0.00 0.00 0.00 -1.01 -0.41 0.00 0.00 177.13 175.71 1xsa s HIS 116 N 0.00 2.66 -0.25 4.31 3.76 -1.17 -4.24 115.29 120.36 1xsa s HIS 116 Ca 0.00 -0.19 0.16 0.00 -0.15 0.00 0.00 55.06 54.88 1xsa s HIS 116 Cb 0.00 -1.50 0.48 0.00 1.11 0.00 0.00 32.58 32.67 1xsa s HIS 116 CO 0.00 0.30 1.15 0.94 -0.85 0.00 0.00 174.74 176.28 1xsa n GLN 117 N 1.47 2.40 -3.65 1.40 -0.06 -1.23 -4.59 117.38 113.13 1xsa n GLN 117 Ca -0.16 -3.69 -0.01 0.00 -2.00 0.00 0.00 57.00 51.15 1xsa n GLN 117 Cb 0.52 -1.79 -0.06 0.00 -4.06 0.00 0.00 30.24 24.85 1xsa n GLN 117 CO 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 177.06 176.86 1xsa s ALA 118 N -3.48 -2.41 -0.13 1.69 0.00 -1.23 -4.86 121.76 111.34 1xsa s ALA 118 Ca 0.38 2.13 -0.17 0.00 0.00 0.00 0.00 51.96 54.29 1xsa s ALA 118 Cb 0.36 -1.80 0.04 0.00 0.00 0.00 0.00 23.12 21.72 1xsa s ALA 118 CO -0.02 -0.33 0.45 1.52 0.00 0.00 0.00 175.76 177.38 1xsa s TYR 119 N 1.23 -0.45 0.04 0.00 1.13 -1.26 -0.40 117.35 117.63 1xsa s TYR 119 Ca -0.09 1.02 -0.04 0.00 -1.41 0.00 0.00 57.07 56.55 1xsa s TYR 119 Cb -0.03 0.18 -0.02 0.00 -1.10 0.00 0.00 41.96 40.99 1xsa s TYR 119 CO -0.13 -0.30 0.07 1.03 -2.51 0.00 0.00 175.55 173.70 1xsa s ARG 120 N -0.20 0.56 -0.43 -3.49 0.52 -1.13 -5.00 118.95 109.78 1xsa s ARG 120 Ca -0.04 -0.79 -0.09 0.00 -0.52 0.00 0.00 55.73 54.29 1xsa s ARG 120 Cb -0.03 0.22 0.09 0.00 0.52 0.00 0.00 34.95 35.74 1xsa s ARG 120 CO 0.02 -0.13 0.27 -1.58 0.02 0.00 0.00 175.30 173.90 1xsa s TRP 121 N -2.63 3.36 0.39 -0.53 0.52 -1.26 -3.04 118.94 115.75 1xsa s TRP 121 Ca -0.05 -1.61 0.04 0.00 0.02 0.00 0.00 56.10 54.50 1xsa s TRP 121 Cb -0.01 -3.06 -0.05 0.00 -1.15 0.00 0.00 33.47 29.21 1xsa s TRP 121 CO -0.05 -0.88 0.06 -0.51 0.02 0.00 0.00 176.95 175.60 1xsa s LEU 122 N 1.41 2.24 0.00 2.99 1.02 -0.43 -4.87 118.68 121.04 1xsa s LEU 122 Ca 0.04 -1.51 -0.08 0.00 0.02 0.00 0.00 54.13 52.60 1xsa s LEU 122 Cb -0.24 -0.43 0.17 0.00 0.02 0.00 0.00 46.19 45.71 1xsa s LEU 122 CO 0.01 -0.72 1.04 0.61 0.02 0.00 0.00 176.35 177.32 1xsa n GLY 123 N -0.88 -0.51 0.13 -3.19 0.00 -1.26 0.26 105.19 99.73 1xsa n GLY 123 Ca -0.06 -1.85 -0.08 0.00 0.00 0.00 0.00 46.02 44.03 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 0.22 0.99 5.85 -1.93 0.42 115.31 120.84 1xsa h LEU 124 Ca -0.34 0.05 0.00 0.00 0.84 0.00 0.00 57.88 58.43 1xsa h LEU 124 Cb 1.06 0.07 -0.01 0.00 0.37 0.00 0.00 40.66 42.14 1xsa h LEU 124 CO 0.29 0.03 -0.19 1.05 -0.34 0.00 0.00 178.44 179.27 1xsa h GLU 125 N 0.13 -0.41 -0.41 1.25 4.11 -1.98 0.97 114.58 118.25 1xsa h GLU 125 Ca 0.12 0.03 -0.06 0.00 0.07 0.00 0.00 59.36 59.52 1xsa h GLU 125 Cb 0.13 0.09 -0.02 0.00 0.50 0.00 0.00 28.75 29.46 1xsa h GLU 125 CO -0.17 -0.27 0.01 1.49 0.07 0.00 0.00 179.01 180.13 1xsa h GLU 126 N -0.43 0.64 0.00 1.06 4.81 -1.88 -1.12 114.58 117.67 1xsa h GLU 126 Ca -0.01 -0.15 -0.09 0.00 -0.13 0.00 0.00 59.36 58.98 1xsa h GLU 126 Cb 0.39 -0.09 -0.01 0.00 0.63 0.00 0.00 28.75 29.67 1xsa h GLU 126 CO -0.03 0.66 -0.42 0.00 -0.73 0.00 0.00 179.01 178.48 1xsa h ALA 127 N 1.40 1.25 -0.45 2.92 0.00 0.51 -2.81 119.26 122.09 1xsa h ALA 127 Ca 0.13 -0.39 -0.10 0.00 0.00 0.00 0.00 54.91 54.56 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 0.01 0.53 -0.09 0.00 0.00 0.00 0.00 179.25 179.70 1xsa h GLN 129 N 0.69 -0.00 -0.26 0.00 -0.00 -1.28 -2.01 115.11 112.25 1xsa h GLN 129 Ca 0.12 0.00 0.02 0.00 -0.00 0.00 0.00 58.65 58.79 1xsa h GLN 129 Cb 0.63 0.00 -0.03 0.00 -0.00 0.00 0.00 27.48 28.09 1xsa h GLN 129 CO 0.04 0.38 0.10 -0.07 -0.00 0.00 0.00 178.83 179.28 1xsa h LEU 130 N -0.39 0.13 0.57 0.06 3.38 -1.51 -2.93 115.31 114.63 1xsa h LEU 130 Ca -0.00 0.02 -0.02 0.00 0.09 0.00 0.00 57.88 57.97 1xsa h LEU 130 Cb 0.38 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.13 1xsa h LEU 130 CO 0.00 0.11 -0.38 0.00 0.09 0.00 0.00 178.44 178.26 1xsa h ALA 131 N 1.15 -0.94 0.00 1.53 0.00 -1.23 -3.35 119.26 116.41 1xsa h ALA 131 Ca 0.11 -0.18 0.00 0.00 0.00 0.00 0.00 54.91 54.84 1xsa h ALA 131 Cb 0.06 0.49 0.00 0.00 0.00 0.00 0.00 17.79 18.34 1xsa h ALA 131 CO -0.10 -1.05 0.00 0.00 0.00 0.00 0.00 179.25 178.10 1xsa n GLN 132 N -5.51 0.00 -3.95 0.00 10.64 -0.76 -4.79 117.38 113.01 1xsa n GLN 132 Ca -0.12 0.00 -0.37 0.00 -1.83 0.00 0.00 57.00 54.68 1xsa n GLN 132 Cb 0.40 -3.33 -0.07 0.00 -0.86 0.00 0.00 30.24 26.39 1xsa n GLN 132 CO 0.00 0.00 0.00 -0.06 -1.83 0.00 0.00 177.06 175.17 1xsa s PHE 133 N -2.25 3.53 0.18 2.61 0.08 -1.26 -4.99 117.98 115.88 1xsa s PHE 133 Ca 0.00 0.47 -0.13 0.00 0.12 0.00 0.00 56.93 57.39 1xsa s PHE 133 Cb 0.00 -1.92 0.12 0.00 -0.57 0.00 0.00 43.02 40.65 1xsa s PHE 133 CO 0.00 0.69 1.82 -0.22 -0.10 0.00 0.00 175.22 177.40 1xsa h LYS 134 N 5.06 0.62 -0.07 0.44 3.64 -1.98 0.32 116.57 124.59 1xsa h LYS 134 Ca -0.54 -0.04 -0.01 0.00 -1.27 0.00 0.00 60.65 58.79 1xsa h LYS 134 Cb 1.22 -0.14 -0.00 0.00 -0.41 0.00 0.00 32.23 32.90 1xsa h LYS 134 CO 0.58 0.41 -0.01 0.93 -2.27 0.00 0.00 179.45 179.09 1xsa h GLU 135 N 0.64 0.13 -0.47 1.90 5.08 -1.94 0.11 114.58 120.03 1xsa h GLU 135 Ca 0.22 -0.05 0.04 0.00 -1.00 0.00 0.00 59.36 58.58 1xsa h GLU 135 Cb 0.04 -0.01 -0.04 0.00 0.50 0.00 0.00 28.75 29.24 1xsa h GLU 135 CO -0.11 0.43 0.24 0.52 -1.00 0.00 0.00 179.01 179.09 1xsa h MET 136 N -0.17 0.46 -0.03 2.33 2.86 -1.90 3.53 114.93 122.00 1xsa h MET 136 Ca 0.02 -0.03 0.01 0.00 -2.06 0.00 0.00 59.70 57.64 1xsa h MET 136 Cb 0.37 -0.10 -0.01 0.00 0.06 0.00 0.00 31.60 31.92 1xsa h MET 136 CO 0.00 0.30 -0.01 -0.22 1.06 0.00 0.00 176.91 178.05 1xsa h LYS 137 N 0.47 -0.00 -0.40 1.72 3.64 -0.23 0.49 116.57 122.26 1xsa h LYS 137 Ca 0.20 0.00 -0.13 0.00 -1.27 0.00 0.00 60.65 59.46 1xsa h LYS 137 Cb 0.10 0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 31.92 1xsa h LYS 137 CO -0.14 -0.00 -0.25 0.00 -2.27 0.00 0.00 179.45 176.79 1xsa h ALA 138 N 1.03 0.57 -0.61 5.00 0.00 0.03 0.52 119.26 125.80 1xsa h ALA 138 Ca 0.02 -0.40 0.05 0.00 0.00 0.00 0.00 54.91 54.58 1xsa h ALA 138 Cb 0.03 -0.13 -0.05 0.00 0.00 0.00 0.00 17.79 17.64 1xsa h ALA 138 CO -0.04 0.57 0.34 0.00 0.00 0.00 0.00 179.25 180.11 1xsa h ALA 139 N 0.80 0.80 -0.30 0.00 0.00 0.70 3.01 119.26 124.28 1xsa h ALA 139 Ca 0.08 0.01 -0.12 0.00 0.00 0.00 0.00 54.91 54.88 1xsa h ALA 139 Cb 0.82 -0.12 -0.00 0.00 0.00 0.00 0.00 17.79 18.49 1xsa h ALA 139 CO 0.07 0.02 -0.30 -0.07 0.00 0.00 0.00 179.25 178.97 1xsa h LEU 140 N 0.64 0.78 -0.11 0.00 3.38 0.20 0.39 115.31 120.60 1xsa h LEU 140 Ca 0.27 -0.47 -0.04 0.00 0.09 0.00 0.00 57.88 57.73 1xsa h LEU 140 Cb 0.14 -0.22 -0.00 0.00 0.09 0.00 0.00 40.66 40.67 1xsa h LEU 140 CO -0.16 1.09 -0.07 -0.61 0.09 0.00 0.00 178.44 178.77 1xsa h GLN 141 N 0.49 0.25 -0.48 1.13 4.15 0.11 -0.51 115.11 120.25 1xsa h GLN 141 Ca 0.05 -0.12 -0.09 0.00 0.77 0.00 0.00 58.65 59.27 1xsa h GLN 141 Cb 0.87 -0.00 -0.02 0.00 0.21 0.00 0.00 27.48 28.54 1xsa h GLN 141 CO 0.07 0.62 -0.05 0.93 -1.93 0.00 0.00 178.83 178.47 1xsa h GLU 142 N -0.12 0.82 -0.62 1.69 4.39 0.54 -1.82 114.58 119.47 1xsa h GLU 142 Ca 0.02 -0.25 -0.01 0.00 0.34 0.00 0.00 59.36 59.47 1xsa h GLU 142 Cb 0.56 -0.08 -0.03 0.00 -0.10 0.00 0.00 28.75 29.10 1xsa h GLU 142 CO 0.02 0.86 0.36 0.78 -1.16 0.00 0.00 179.01 179.87 1xsa h GLY 143 N 0.98 0.90 1.49 -3.84 0.00 -0.09 -1.56 103.07 100.96 1xsa h GLY 143 Ca 0.14 -0.39 -0.03 0.00 0.00 0.00 0.00 47.33 47.06 1xsa h GLY 143 CO 0.03 0.37 0.18 0.45 0.00 0.00 0.00 176.54 177.57 1xsa h HIS 144 N 0.84 0.65 -0.34 5.60 3.86 -0.64 -2.17 115.15 122.96 1xsa h HIS 144 Ca 0.22 -0.03 0.03 0.00 -1.16 0.00 0.00 60.37 59.43 1xsa h HIS 144 Cb -0.00 -0.20 -0.03 0.00 1.06 0.00 0.00 27.41 28.23 1xsa h HIS 144 CO -0.02 0.52 0.14 0.37 0.86 0.00 0.00 177.93 179.80 1xsa h GLN 145 N 0.65 0.30 -0.40 2.45 5.75 -0.45 -2.05 115.11 121.36 1xsa h GLN 145 Ca 0.16 -0.02 -0.04 0.00 -0.15 0.00 0.00 58.65 58.60 1xsa h GLN 145 Cb 0.14 -0.07 -0.02 0.00 1.07 0.00 0.00 27.48 28.60 1xsa h GLN 145 CO -0.02 0.20 0.09 0.35 -2.65 0.00 0.00 178.83 176.80 1xsa h PHE 146 N 0.31 0.68 -0.72 3.99 3.04 -1.13 -2.53 116.94 120.57 1xsa h PHE 146 Ca 0.15 -0.08 0.14 0.00 3.98 0.00 0.00 57.97 62.15 1xsa h PHE 146 Cb 0.09 -0.19 -0.09 0.00 2.56 0.00 0.00 35.95 38.31 1xsa h PHE 146 CO -0.12 0.65 0.26 -0.07 -2.02 0.00 0.00 178.31 177.02 1xsa h LEU 147 N 0.51 0.22 -1.32 0.59 3.38 -0.97 0.51 115.31 118.23 1xsa h LEU 147 Ca 0.13 0.11 -0.03 0.00 0.09 0.00 0.00 57.88 58.17 1xsa h LEU 147 Cb 0.32 0.10 -0.02 0.00 0.09 0.00 0.00 40.66 41.15 1xsa h LEU 147 CO 0.00 0.08 0.08 0.00 0.09 0.00 0.00 178.44 178.69 1xsa h SER 149 N 0.53 0.17 0.00 0.00 0.02 0.39 -3.32 113.55 111.33 1xsa h SER 149 Ca 0.12 -0.04 0.00 0.00 -0.84 0.00 0.00 61.79 61.03 1xsa h SER 149 Cb 0.22 -0.05 0.00 0.00 0.14 0.00 0.00 62.40 62.71 1xsa h SER 149 CO -0.00 0.41 0.00 -0.38 -1.14 0.00 0.00 176.83 175.72 1xsa n ILE 150 N -4.20 0.00 -0.34 3.27 5.41 -0.42 -4.83 119.36 118.25 1xsa n ILE 150 Ca -0.01 0.00 0.08 0.00 1.00 0.00 0.00 62.75 63.81 1xsa n ILE 150 Cb 0.33 0.00 0.31 0.00 -0.71 0.00 0.00 39.64 39.57 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 3.51 -0.12 0.38 0.28 -1.26 -4.28 120.64 119.15 1xsa n GLU 151 Ca 0.00 -2.49 -0.08 0.00 -0.16 0.00 0.00 57.16 54.44 1xsa n GLU 151 Cb 0.00 -1.87 0.09 0.00 1.43 0.00 0.00 31.44 31.09 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 3.89 0.90 0.00 -1.84 0.00 -1.77 -3.51 119.26 116.93 1xsa h ALA 152 Ca 0.00 -0.34 0.00 0.00 0.00 0.00 0.00 54.91 54.57 1xsa h ALA 152 Cb 1.36 -0.18 0.00 0.00 0.00 0.00 0.00 17.79 18.98 1xsa h ALA 152 CO 0.24 0.63 0.00 -0.11 0.00 0.00 0.00 179.25 180.01