#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xsa s PRO 2 N 0.00 4.18 -0.04 1.61 0.04 -1.26 -5.01 135.00 134.52 1xsa s PRO 2 Ca 0.00 1.75 -0.23 0.00 0.04 0.00 0.00 61.00 62.56 1xsa s PRO 2 Cb 0.00 -2.73 -0.04 0.00 0.04 0.00 0.00 34.50 31.77 1xsa s PRO 2 CO 0.00 -0.18 0.69 -0.51 0.04 0.00 0.00 177.00 177.04 1xsa s LEU 3 N -2.36 4.35 0.00 -3.56 1.02 -1.26 -4.93 118.68 111.94 1xsa s LEU 3 Ca 0.55 1.21 0.00 0.00 0.02 0.00 0.00 54.13 55.91 1xsa s LEU 3 Cb -0.29 -3.07 0.00 0.00 0.02 0.00 0.00 46.19 42.85 1xsa s LEU 3 CO 0.36 -0.06 0.00 0.61 0.02 0.00 0.00 176.35 177.28 1xsa n GLY 4 N 2.92 0.64 0.00 -3.19 0.00 -1.26 -4.56 105.19 99.74 1xsa n GLY 4 Ca -0.02 -0.48 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 -3.12 0.00 -3.36 1.61 7.64 -1.26 -4.99 113.62 110.14 1xsa n SER 5 Ca 0.00 0.00 -0.17 0.00 1.01 0.00 0.00 58.87 59.71 1xsa n SER 5 Cb 0.00 0.00 0.16 0.00 -1.01 0.00 0.00 64.21 63.36 1xsa n SER 5 CO 0.00 0.00 0.00 0.23 -3.01 0.00 0.00 175.04 172.26 1xsa n MET 6 N 0.00 -2.17 -3.25 1.43 0.00 -1.26 -4.88 117.12 106.98 1xsa n MET 6 Ca 0.00 -0.81 -0.40 0.00 0.00 0.00 0.00 57.70 56.50 1xsa n MET 6 Cb 0.00 -1.37 -0.07 0.00 0.00 0.00 0.00 33.22 31.78 1xsa n MET 6 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 175.97 175.97 1xsa s ALA 7 N -2.06 3.58 0.00 3.04 0.00 -1.26 -4.96 121.76 120.10 1xsa s ALA 7 Ca 0.37 -0.56 0.00 0.00 0.00 0.00 0.00 51.96 51.77 1xsa s ALA 7 Cb -0.07 -2.85 0.00 0.00 0.00 0.00 0.00 23.12 20.21 1xsa s ALA 7 CO 0.31 -0.64 0.00 1.28 0.00 0.00 0.00 175.76 176.71 1xsa n LEU 8 N 5.28 0.61 -4.09 0.00 4.77 -1.26 -4.84 117.00 117.47 1xsa n LEU 8 Ca -0.05 0.14 -0.29 0.00 -0.03 0.00 0.00 56.01 55.78 1xsa n LEU 8 Cb 0.50 -0.29 -0.17 0.00 -2.33 0.00 0.00 43.42 41.14 1xsa n LEU 8 CO 0.40 -0.29 -0.51 0.00 -1.33 0.00 0.00 177.39 175.67 1xsa s ARG 9 N -0.57 2.33 0.36 3.23 1.70 -1.26 -2.80 118.95 121.94 1xsa s ARG 9 Ca 0.00 -0.61 0.08 0.00 -0.47 0.00 0.00 55.73 54.72 1xsa s ARG 9 Cb 0.00 -1.91 -0.04 0.00 -0.57 0.00 0.00 34.95 32.44 1xsa s ARG 9 CO 0.00 0.01 0.23 0.00 -1.08 0.00 0.00 175.30 174.46 1xsa s ALA 10 N 0.78 3.71 0.00 7.88 0.00 0.90 -3.12 121.76 131.90 1xsa s ALA 10 Ca -0.11 -1.83 0.01 0.00 0.00 0.00 0.00 51.96 50.04 1xsa s ALA 10 Cb -0.16 -0.86 -0.01 0.00 0.00 0.00 0.00 23.12 22.10 1xsa s ALA 10 CO 0.02 -0.05 -0.05 0.00 0.00 0.00 0.00 175.76 175.68 1xsa s GLY 12 N -0.23 2.44 -0.21 0.00 0.00 1.23 -2.54 107.32 108.00 1xsa s GLY 12 Ca 0.01 -1.59 0.01 0.00 0.00 0.00 0.00 44.72 43.15 1xsa s GLY 12 CO -0.00 -1.92 -0.12 1.08 0.00 0.00 0.00 173.10 172.14 1xsa s LEU 13 N -3.61 2.59 -0.91 0.66 1.43 -1.03 -2.71 118.68 115.10 1xsa s LEU 13 Ca 0.28 -1.01 -0.24 0.00 -1.03 0.00 0.00 54.13 52.13 1xsa s LEU 13 Cb 0.06 -1.35 -0.05 0.00 0.03 0.00 0.00 46.19 44.88 1xsa s LEU 13 CO 0.14 -0.14 1.95 -0.63 0.23 0.00 0.00 176.35 177.90 1xsa s ILE 14 N 1.30 3.45 0.08 -0.59 -1.09 0.68 -4.46 121.20 120.57 1xsa s ILE 14 Ca -0.03 -0.38 -0.24 0.00 -2.23 0.00 0.00 60.65 57.77 1xsa s ILE 14 Cb -0.17 -4.01 -0.06 0.00 -1.58 0.00 0.00 42.46 36.63 1xsa s ILE 14 CO -0.08 -0.94 0.74 -0.63 -1.23 0.00 0.00 174.94 172.80 1xsa s ILE 15 N 10.13 4.63 0.04 2.92 1.01 -1.26 -0.60 121.20 138.07 1xsa s ILE 15 Ca 0.70 1.59 -0.18 0.00 0.00 0.00 0.00 60.65 62.77 1xsa s ILE 15 Cb -0.07 -4.09 0.03 0.00 0.01 0.00 0.00 42.46 38.35 1xsa s ILE 15 CO -0.00 0.44 0.40 0.72 0.00 0.00 0.00 174.94 176.49 1xsa s PHE 16 N -0.50 -0.25 -0.07 3.97 -0.12 -0.52 -1.85 117.98 118.64 1xsa s PHE 16 Ca 0.36 0.20 0.03 0.00 -0.05 0.00 0.00 56.93 57.47 1xsa s PHE 16 Cb -0.21 0.20 0.01 0.00 -0.63 0.00 0.00 43.02 42.39 1xsa s PHE 16 CO 0.23 -0.56 -0.15 0.50 -0.05 0.00 0.00 175.22 175.19 1xsa s ARG 17 N -2.48 1.97 -0.15 1.99 3.52 0.13 -3.13 118.95 120.79 1xsa s ARG 17 Ca -0.05 -0.52 -0.05 0.00 -0.13 0.00 0.00 55.73 54.98 1xsa s ARG 17 Cb -0.01 -1.59 -0.04 0.00 -1.56 0.00 0.00 34.95 31.76 1xsa s ARG 17 CO -0.02 0.07 0.04 -0.98 -0.81 0.00 0.00 175.30 173.60 1xsa s ARG 18 N 0.56 3.65 0.71 5.12 1.70 -1.25 -0.53 118.95 128.90 1xsa s ARG 18 Ca -0.15 -0.36 0.01 0.00 -0.47 0.00 0.00 55.73 54.76 1xsa s ARG 18 Cb -0.16 -3.07 0.14 0.00 -0.57 0.00 0.00 34.95 31.29 1xsa s ARG 18 CO 0.05 0.42 0.97 0.00 -1.08 0.00 0.00 175.30 175.66 1xsa h LEU 20 N 0.00 1.01 -7.35 0.00 3.38 -1.99 -3.46 115.31 106.90 1xsa h LEU 20 Ca -0.32 0.01 0.14 0.00 0.09 0.00 0.00 57.88 57.80 1xsa h LEU 20 Cb 1.22 -0.20 -0.11 0.00 0.09 0.00 0.00 40.66 41.66 1xsa h LEU 20 CO 0.36 0.63 0.48 -0.51 0.09 0.00 0.00 178.44 179.49 1xsa s ILE 21 N -6.01 0.00 0.29 1.22 1.10 -1.26 -5.05 121.20 111.49 1xsa s ILE 21 Ca -0.12 -0.35 -0.30 0.00 -0.51 0.00 0.00 60.65 59.37 1xsa s ILE 21 Cb 0.20 -1.53 -0.11 0.00 0.15 0.00 0.00 42.46 41.18 1xsa s ILE 21 CO 0.81 0.00 1.56 -2.84 -2.11 0.00 0.00 174.94 172.36 1xsa s PRO 22 N -3.22 4.14 0.00 3.50 0.02 -1.26 -4.24 135.00 133.94 1xsa s PRO 22 Ca 0.09 2.53 0.00 0.00 0.02 0.00 0.00 61.00 63.64 1xsa s PRO 22 Cb -0.01 -3.03 0.00 0.00 0.02 0.00 0.00 34.50 31.48 1xsa s PRO 22 CO -0.03 -0.59 0.00 1.63 -0.33 0.00 0.00 177.00 177.68 1xsa n LYS 23 N 2.02 0.00 -0.06 5.54 4.76 -1.26 -4.87 118.16 124.30 1xsa n LYS 23 Ca 0.07 0.00 -0.19 0.00 -2.87 0.00 0.00 58.31 55.32 1xsa n LYS 23 Cb 0.38 0.00 -0.13 0.00 -1.84 0.00 0.00 35.03 33.44 1xsa n LYS 23 CO 0.00 0.00 0.00 1.55 -1.37 0.00 0.00 177.40 177.58 1xsa n VAL 24 N 0.00 1.63 -0.33 -0.18 3.14 -1.26 -4.85 118.33 116.48 1xsa n VAL 24 Ca 0.00 -0.63 0.00 0.00 -2.96 0.00 0.00 64.34 60.75 1xsa n VAL 24 Cb 0.00 -1.52 0.00 0.00 -1.06 0.00 0.00 33.84 31.26 1xsa n VAL 24 CO 0.00 0.00 0.00 -0.67 -6.46 0.00 0.00 176.83 169.70 1xsa n ASP 25 N -3.34 0.00 -0.06 6.55 2.03 -1.26 -4.94 116.55 115.53 1xsa n ASP 25 Ca -0.38 -0.16 0.14 0.00 0.52 0.00 0.00 54.79 54.91 1xsa n ASP 25 Cb 1.03 0.00 0.68 0.00 -0.72 0.00 0.00 41.12 42.11 1xsa n ASP 25 CO 0.00 0.00 0.00 0.59 -1.92 0.00 0.00 177.20 175.87 1xsa n ASN 26 N 0.00 0.26 -1.49 1.67 3.02 -1.26 -5.02 115.26 112.44 1xsa n ASN 26 Ca 0.00 -0.41 0.00 0.00 -0.03 0.00 0.00 54.58 54.14 1xsa n ASN 26 Cb 0.08 -0.15 0.00 0.00 -0.61 0.00 0.00 39.78 39.10 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 -1.10 -8.08 0.25 6.41 5.03 -1.26 -4.33 115.26 112.17 1xsa n ASN 27 Ca 0.15 1.27 0.08 0.00 0.87 0.00 0.00 54.58 56.95 1xsa n ASN 27 Cb 0.26 -4.48 0.62 0.00 -1.02 0.00 0.00 39.78 35.15 1xsa n ASN 27 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.26 175.43 1xsa h ALA 28 N 1.29 1.73 -2.73 5.41 0.00 -1.89 -3.42 119.26 119.65 1xsa h ALA 28 Ca 0.00 -0.09 -0.56 0.00 0.00 0.00 0.00 54.91 54.26 1xsa h ALA 28 Cb 0.17 -0.02 -0.05 0.00 0.00 0.00 0.00 17.79 17.89 1xsa h ALA 28 CO 0.00 0.12 0.02 0.42 0.00 0.00 0.00 179.25 179.81 1xsa s ILE 29 N -4.73 4.89 0.07 0.00 -1.09 -1.26 0.68 121.20 119.75 1xsa s ILE 29 Ca -0.04 1.33 0.02 0.00 -2.23 0.00 0.00 60.65 59.72 1xsa s ILE 29 Cb 0.16 -3.97 -0.03 0.00 -1.58 0.00 0.00 42.46 37.03 1xsa s ILE 29 CO 0.66 0.40 -0.07 -1.61 -1.23 0.00 0.00 174.94 173.08 1xsa s GLU 30 N -0.09 0.65 -0.04 2.79 2.02 0.31 -4.48 118.70 119.87 1xsa s GLU 30 Ca 0.33 -1.01 0.00 0.00 0.02 0.00 0.00 54.97 54.31 1xsa s GLU 30 Cb -0.19 -0.24 -0.03 0.00 0.10 0.00 0.00 34.13 33.77 1xsa s GLU 30 CO 0.18 0.02 0.00 -0.06 0.02 0.00 0.00 175.26 175.42 1xsa s PHE 31 N -2.37 3.11 -0.41 1.61 0.08 1.14 -0.69 117.98 120.45 1xsa s PHE 31 Ca -0.01 0.13 -0.12 0.00 0.12 0.00 0.00 56.93 57.05 1xsa s PHE 31 Cb -0.03 -1.72 0.05 0.00 -0.57 0.00 0.00 43.02 40.75 1xsa s PHE 31 CO -0.02 0.46 0.27 -1.17 -0.10 0.00 0.00 175.22 174.66 1xsa s LEU 32 N -1.25 5.08 0.31 -0.37 2.96 -0.77 -1.28 118.68 123.36 1xsa s LEU 32 Ca 0.17 -1.19 0.08 0.00 -0.22 0.00 0.00 54.13 52.97 1xsa s LEU 32 Cb -0.11 -2.07 -0.04 0.00 0.50 0.00 0.00 46.19 44.47 1xsa s LEU 32 CO 0.07 -0.49 0.12 -0.76 -1.32 0.00 0.00 176.35 173.96 1xsa s LEU 33 N 1.56 3.32 -0.04 -0.68 1.43 -1.16 -4.57 118.68 118.54 1xsa s LEU 33 Ca 0.03 -0.66 0.06 0.00 -1.03 0.00 0.00 54.13 52.52 1xsa s LEU 33 Cb -0.21 -1.83 -0.01 0.00 0.03 0.00 0.00 46.19 44.17 1xsa s LEU 33 CO 0.06 -0.19 -0.21 -0.76 0.23 0.00 0.00 176.35 175.47 1xsa s LEU 34 N -3.81 2.01 -0.37 1.79 1.43 0.27 -2.69 118.68 117.31 1xsa s LEU 34 Ca 0.36 -0.42 -0.12 0.00 -1.03 0.00 0.00 54.13 52.91 1xsa s LEU 34 Cb -0.04 -1.15 0.01 0.00 0.03 0.00 0.00 46.19 45.03 1xsa s LEU 34 CO 0.22 0.22 0.23 -1.58 0.23 0.00 0.00 176.35 175.68 1xsa s GLN 35 N -0.23 3.09 0.04 1.70 0.74 0.02 -0.31 119.66 124.72 1xsa s GLN 35 Ca 0.01 -0.91 -0.31 0.00 0.05 0.00 0.00 55.36 54.20 1xsa s GLN 35 Cb -0.11 -3.79 -0.06 0.00 1.10 0.00 0.00 33.01 30.14 1xsa s GLN 35 CO 0.02 -0.62 1.37 0.00 -0.55 0.00 0.00 175.29 175.51 1xsa s ALA 36 N 1.64 3.56 -0.90 1.58 0.00 -0.77 -2.95 121.76 123.90 1xsa s ALA 36 Ca 0.04 0.95 0.23 0.00 0.00 0.00 0.00 51.96 53.18 1xsa s ALA 36 Cb -0.18 -3.56 0.04 0.00 0.00 0.00 0.00 23.12 19.42 1xsa s ALA 36 CO 0.08 -0.75 1.06 0.45 0.00 0.00 0.00 175.76 176.61 1xsa n SER 37 N 4.72 0.75 -0.68 0.00 2.88 -1.26 -2.81 113.62 117.22 1xsa n SER 37 Ca 0.12 -0.61 0.08 0.00 -1.33 0.00 0.00 58.87 57.13 1xsa n SER 37 Cb 0.44 0.77 0.25 0.00 -0.75 0.00 0.00 64.21 64.92 1xsa n SER 37 CO 0.00 0.00 0.00 -0.67 -1.23 0.00 0.00 175.04 173.14 1xsa n ASP 38 N -1.60 2.01 0.00 -3.46 4.64 -1.26 -4.83 116.55 112.05 1xsa n ASP 38 Ca 0.04 -1.89 0.00 0.00 -1.38 0.00 0.00 54.79 51.56 1xsa n ASP 38 Cb 0.36 -0.20 0.00 0.00 -1.04 0.00 0.00 41.12 40.23 1xsa n ASP 38 CO 0.00 0.00 0.00 0.61 -0.82 0.00 0.00 177.20 176.99 1xsa n GLY 39 N 1.15 3.05 1.17 0.27 0.00 -1.25 -5.00 105.19 104.58 1xsa n GLY 39 Ca 0.15 -0.27 0.12 0.00 0.00 0.00 0.00 46.02 46.02 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 0.58 -1.59 -0.61 -6.64 -1.26 -4.97 119.36 104.87 1xsa n ILE 40 Ca 0.00 -0.77 -0.00 0.00 -1.77 0.00 0.00 62.75 60.20 1xsa n ILE 40 Cb 0.00 0.86 0.00 0.00 -1.44 0.00 0.00 39.64 39.06 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 1.48 -0.18 -4.71 4.28 8.25 -1.12 -5.08 115.22 118.14 1xsa n HIS 41 Ca 0.20 0.07 -0.30 0.00 -0.26 0.00 0.00 57.72 57.43 1xsa n HIS 41 Cb 0.60 -1.65 -0.14 0.00 1.12 0.00 0.00 29.99 29.91 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 -2.82 2.33 0.06 4.41 -3.43 -1.25 -4.88 115.29 109.71 1xsa s HIS 42 Ca 0.00 -0.40 -0.15 0.00 -0.80 0.00 0.00 55.06 53.72 1xsa s HIS 42 Cb -0.00 -1.34 -0.06 0.00 -1.43 0.00 0.00 32.58 29.75 1xsa s HIS 42 CO 0.04 0.21 0.47 -1.58 -2.00 0.00 0.00 174.74 171.88 1xsa s TRP 43 N -0.91 3.70 -0.13 0.38 0.52 -1.26 -1.85 118.94 119.40 1xsa s TRP 43 Ca 0.13 1.04 -0.30 0.00 0.02 0.00 0.00 56.10 56.98 1xsa s TRP 43 Cb -0.10 -2.33 0.12 0.00 -1.15 0.00 0.00 33.47 30.01 1xsa s TRP 43 CO 0.04 0.57 0.94 -0.08 0.02 0.00 0.00 176.95 178.44 1xsa s THR 44 N -1.21 0.00 0.78 2.01 -1.32 0.58 -4.65 115.64 111.84 1xsa s THR 44 Ca 0.29 0.00 -0.11 0.00 -1.21 0.00 0.00 61.69 60.66 1xsa s THR 44 Cb -0.17 -1.00 0.06 0.00 -1.51 0.00 0.00 72.50 69.89 1xsa s THR 44 CO 0.16 0.00 1.08 -2.16 -2.21 0.00 0.00 174.62 171.50 1xsa s PRO 45 N -1.30 2.19 -0.73 7.08 0.04 -1.26 0.96 135.00 141.97 1xsa s PRO 45 Ca -0.02 0.91 -0.25 0.00 0.04 0.00 0.00 61.00 61.67 1xsa s PRO 45 Cb -0.00 -1.91 -0.13 0.00 0.04 0.00 0.00 34.50 32.49 1xsa s PRO 45 CO 0.02 -1.62 2.41 -2.30 0.04 0.00 0.00 177.00 175.55 1xsa n PRO 46 N -3.47 0.64 -4.15 0.56 -0.02 -1.26 -4.82 135.00 122.48 1xsa n PRO 46 Ca 0.08 -0.61 -0.16 0.00 -2.02 0.00 0.00 63.50 60.79 1xsa n PRO 46 Cb 0.54 -3.51 -0.12 0.00 -0.02 0.00 0.00 33.50 30.39 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 8.71 0.63 0.15 -0.52 -2.85 -1.26 -2.46 119.74 122.13 1xsa s LYS 47 Ca 0.96 -0.69 -0.08 0.00 -1.00 0.00 0.00 55.97 55.16 1xsa s LYS 47 Cb -0.18 -0.52 -0.01 0.00 -2.06 0.00 0.00 37.83 35.06 1xsa s LYS 47 CO 0.15 0.12 0.24 0.20 0.10 0.00 0.00 175.35 176.15 1xsa s GLY 48 N -1.27 0.46 0.75 0.59 0.00 -1.05 -4.93 107.32 101.88 1xsa s GLY 48 Ca -0.05 -0.90 -0.11 0.00 0.00 0.00 0.00 44.72 43.66 1xsa s GLY 48 CO 0.01 -0.89 1.08 -1.58 0.00 0.00 0.00 173.10 171.72 1xsa s HIS 49 N -3.96 2.85 -0.10 1.90 2.46 -1.26 -2.05 115.29 115.13 1xsa s HIS 49 Ca 0.16 1.38 -0.22 0.00 0.47 0.00 0.00 55.06 56.85 1xsa s HIS 49 Cb 0.04 -3.00 -0.04 0.00 -0.13 0.00 0.00 32.58 29.46 1xsa s HIS 49 CO -0.02 -1.59 0.63 0.54 -2.47 0.00 0.00 174.74 171.82 1xsa s VAL 50 N -3.02 5.09 0.66 0.89 0.11 -1.18 -4.81 120.40 118.13 1xsa s VAL 50 Ca 0.60 1.27 -0.10 0.00 -2.93 0.00 0.00 61.98 60.81 1xsa s VAL 50 Cb -0.15 -3.96 -0.00 0.00 -1.53 0.00 0.00 36.38 30.73 1xsa s VAL 50 CO 0.55 0.26 1.04 -1.61 -3.33 0.00 0.00 175.10 172.01 1xsa s GLU 51 N 0.88 3.08 0.00 1.54 2.02 -1.26 -4.87 118.70 120.10 1xsa s GLU 51 Ca 0.33 0.46 0.04 0.00 0.02 0.00 0.00 54.97 55.82 1xsa s GLU 51 Cb -0.17 -2.08 0.21 0.00 0.10 0.00 0.00 34.13 32.19 1xsa s GLU 51 CO 0.15 -0.84 0.58 -0.35 0.02 0.00 0.00 175.26 174.81 1xsa n PRO 52 N -2.86 0.32 -1.83 0.39 -0.04 -1.26 -2.25 135.00 127.47 1xsa n PRO 52 Ca 0.06 0.00 0.02 0.00 -0.04 0.00 0.00 63.50 63.54 1xsa n PRO 52 Cb 0.56 -1.18 0.02 0.00 -0.04 0.00 0.00 33.50 32.87 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 -0.25 1.18 0.00 0.55 0.00 -1.26 -5.10 105.19 100.31 1xsa n GLY 53 Ca 0.03 -0.78 0.00 0.00 0.00 0.00 0.00 46.02 45.27 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 0.08 1.87 -4.57 1.61 -0.58 -0.96 -5.15 120.64 112.94 1xsa n GLU 54 Ca 0.01 0.00 -0.27 0.00 -0.42 0.00 0.00 57.16 56.49 1xsa n GLU 54 Cb 1.00 0.00 -0.09 0.00 -0.57 0.00 0.00 31.44 31.78 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 -0.53 3.20 -0.03 1.62 2.15 -1.26 -4.90 116.67 116.92 1xsa s ASP 55 Ca 0.00 -1.52 -0.21 0.00 0.43 0.00 0.00 52.55 51.26 1xsa s ASP 55 Cb 0.00 0.14 -0.14 0.00 -0.30 0.00 0.00 42.92 42.62 1xsa s ASP 55 CO 0.00 -0.71 0.89 0.44 -0.17 0.00 0.00 175.17 175.62 1xsa h ASP 56 N 1.78 -0.31 -0.13 -0.34 3.32 -1.98 -1.54 116.42 117.23 1xsa h ASP 56 Ca -0.41 -0.21 -0.12 0.00 0.02 0.00 0.00 57.03 56.31 1xsa h ASP 56 Cb 1.27 0.08 0.00 0.00 0.22 0.00 0.00 39.33 40.90 1xsa h ASP 56 CO 0.70 0.17 -0.40 0.25 -1.72 0.00 0.00 179.24 178.24 1xsa h LEU 57 N -0.92 0.57 -1.58 1.55 5.85 -1.96 -2.31 115.31 116.51 1xsa h LEU 57 Ca -0.04 -0.60 0.16 0.00 0.84 0.00 0.00 57.88 58.24 1xsa h LEU 57 Cb 0.50 -0.17 -0.05 0.00 0.37 0.00 0.00 40.66 41.31 1xsa h LEU 57 CO 0.06 1.08 0.52 -0.33 -0.34 0.00 0.00 178.44 179.43 1xsa h GLU 58 N 0.10 0.39 -0.44 1.25 4.39 -1.97 0.78 114.58 119.07 1xsa h GLU 58 Ca -0.01 -0.02 -0.06 0.00 0.34 0.00 0.00 59.36 59.60 1xsa h GLU 58 Cb 1.03 -0.09 -0.02 0.00 -0.10 0.00 0.00 28.75 29.57 1xsa h GLU 58 CO 0.09 0.26 0.04 1.15 -1.16 0.00 0.00 179.01 179.39 1xsa h THR 59 N 0.40 1.25 -0.46 1.13 2.02 -1.00 0.96 112.91 117.22 1xsa h THR 59 Ca 0.38 -0.96 -0.04 0.00 0.77 0.00 0.00 66.41 66.56 1xsa h THR 59 Cb 0.90 1.01 -0.02 0.00 -1.74 0.00 0.00 68.15 68.31 1xsa h THR 59 CO -0.12 0.33 0.11 0.00 0.37 0.00 0.00 175.52 176.21 1xsa h ALA 60 N 0.93 0.60 -0.52 6.16 0.00 0.61 0.93 119.26 127.96 1xsa h ALA 60 Ca 0.13 -0.20 -0.03 0.00 0.00 0.00 0.00 54.91 54.81 1xsa h ALA 60 Cb 0.43 -0.17 -0.03 0.00 0.00 0.00 0.00 17.79 18.02 1xsa h ALA 60 CO 0.01 0.29 0.18 -0.07 0.00 0.00 0.00 179.25 179.66 1xsa h LEU 61 N 0.61 0.70 -0.08 0.00 3.38 0.65 0.71 115.31 121.27 1xsa h LEU 61 Ca 0.14 -0.10 -0.00 0.00 0.09 0.00 0.00 57.88 58.01 1xsa h LEU 61 Cb 0.32 -0.18 -0.00 0.00 0.09 0.00 0.00 40.66 40.89 1xsa h LEU 61 CO 0.00 0.65 0.04 -0.09 0.09 0.00 0.00 178.44 179.13 1xsa h ARG 62 N 0.75 0.12 -0.31 1.13 2.43 0.19 -1.06 114.38 117.63 1xsa h ARG 62 Ca 0.18 -0.02 -0.11 0.00 -0.81 0.00 0.00 59.98 59.22 1xsa h ARG 62 Cb 0.19 -0.02 -0.01 0.00 -0.42 0.00 0.00 29.97 29.71 1xsa h ARG 62 CO -0.01 0.21 -0.27 0.00 -1.51 0.00 0.00 179.97 178.38 1xsa h ALA 63 N 0.91 0.95 -0.45 2.80 0.00 -0.29 0.75 119.26 123.92 1xsa h ALA 63 Ca 0.03 -0.38 0.08 0.00 0.00 0.00 0.00 54.91 54.64 1xsa h ALA 63 Cb 0.13 -0.13 -0.06 0.00 0.00 0.00 0.00 17.79 17.72 1xsa h ALA 63 CO -0.00 0.61 0.07 1.15 0.00 0.00 0.00 179.25 181.07 1xsa h THR 64 N 0.54 0.73 0.14 0.00 2.02 0.83 1.30 112.91 118.48 1xsa h THR 64 Ca 0.07 -0.07 -0.01 0.00 0.77 0.00 0.00 66.41 67.18 1xsa h THR 64 Cb 0.75 0.52 0.00 0.00 -1.74 0.00 0.00 68.15 67.68 1xsa h THR 64 CO 0.06 0.04 -0.07 -0.61 0.37 0.00 0.00 175.52 175.31 1xsa h GLN 65 N 0.20 -0.18 -0.50 6.66 4.15 0.08 -2.09 115.11 123.42 1xsa h GLN 65 Ca 0.22 0.01 -0.06 0.00 0.77 0.00 0.00 58.65 59.59 1xsa h GLN 65 Cb 0.30 0.04 -0.02 0.00 0.21 0.00 0.00 27.48 28.01 1xsa h GLN 65 CO -0.31 -0.01 0.08 1.49 -1.93 0.00 0.00 178.83 178.15 1xsa h GLU 66 N -1.03 0.84 -0.07 1.69 4.81 -0.81 2.11 114.58 122.11 1xsa h GLU 66 Ca -0.02 -0.23 -0.21 0.00 -0.13 0.00 0.00 59.36 58.78 1xsa h GLU 66 Cb 0.25 -0.10 0.01 0.00 0.63 0.00 0.00 28.75 29.54 1xsa h GLU 66 CO 0.03 0.83 -0.76 1.49 -0.73 0.00 0.00 179.01 179.87 1xsa h GLU 67 N 0.71 0.63 0.00 1.92 4.81 0.15 -2.03 114.58 120.78 1xsa h GLU 67 Ca 0.15 -0.59 -0.05 0.00 -0.13 0.00 0.00 59.36 58.74 1xsa h GLU 67 Cb 0.41 0.15 -0.01 0.00 0.63 0.00 0.00 28.75 29.92 1xsa h GLU 67 CO 0.01 1.20 -1.61 0.00 -0.73 0.00 0.00 179.01 177.89 1xsa n ALA 68 N -2.60 2.27 -0.12 2.92 0.00 -1.04 -3.86 120.51 118.09 1xsa n ALA 68 Ca -0.09 -0.40 0.00 0.00 0.00 0.00 0.00 53.44 52.95 1xsa n ALA 68 Cb 0.74 -0.31 0.00 0.00 0.00 0.00 0.00 19.45 19.88 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 1.94 0.94 3.60 0.00 0.00 0.71 0.34 105.19 112.72 1xsa n GLY 69 Ca -0.06 -0.01 -0.36 0.00 0.00 0.00 0.00 46.02 45.60 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 4.84 0.50 -0.61 1.01 -0.82 -4.14 121.20 119.98 1xsa s ILE 70 Ca 0.00 -0.00 -0.05 0.00 0.00 0.00 0.00 60.65 60.59 1xsa s ILE 70 Cb 0.00 -3.22 -0.03 0.00 0.01 0.00 0.00 42.46 39.22 1xsa s ILE 70 CO 0.00 0.40 0.80 -1.83 0.00 0.00 0.00 174.94 174.31 1xsa s GLU 71 N 0.87 3.46 0.48 2.79 -1.05 -1.26 -1.36 118.70 122.63 1xsa s GLU 71 Ca 0.05 0.17 0.23 0.00 -0.15 0.00 0.00 54.97 55.27 1xsa s GLU 71 Cb -0.13 -2.36 1.22 0.00 -0.44 0.00 0.00 34.13 32.41 1xsa s GLU 71 CO 0.03 -0.27 1.99 0.00 0.95 0.00 0.00 175.26 177.96 1xsa h ALA 72 N 0.17 1.30 -0.80 -0.84 0.00 -1.87 -2.52 119.26 114.70 1xsa h ALA 72 Ca -0.47 -0.16 0.15 0.00 0.00 0.00 0.00 54.91 54.43 1xsa h ALA 72 Cb 1.21 -0.03 -0.06 0.00 0.00 0.00 0.00 17.79 18.92 1xsa h ALA 72 CO 0.61 0.23 0.53 0.78 0.00 0.00 0.00 179.25 181.40 1xsa h GLY 73 N 1.02 0.87 -1.83 0.00 0.00 -2.01 0.25 103.07 101.37 1xsa h GLY 73 Ca -0.00 -0.22 0.00 0.00 0.00 0.00 0.00 47.33 47.11 1xsa h GLY 73 CO 0.02 0.07 0.00 0.61 0.00 0.00 0.00 176.54 177.24 1xsa n GLN 74 N -4.50 2.28 -4.76 4.80 10.64 -0.96 -4.90 117.38 119.99 1xsa n GLN 74 Ca 0.15 -1.89 -0.31 0.00 -1.83 0.00 0.00 57.00 53.12 1xsa n GLN 74 Cb 0.52 -1.48 -0.13 0.00 -0.86 0.00 0.00 30.24 28.29 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 -1.81 2.61 -0.17 2.61 1.43 0.87 -1.03 118.68 123.19 1xsa s LEU 75 Ca 0.33 -0.37 -0.00 0.00 -1.03 0.00 0.00 54.13 53.06 1xsa s LEU 75 Cb 0.21 -1.52 0.00 0.00 0.03 0.00 0.00 46.19 44.90 1xsa s LEU 75 CO 0.31 0.28 -0.14 0.28 0.23 0.00 0.00 176.35 177.31 1xsa s THR 76 N -0.86 2.69 -0.56 5.49 -1.32 -0.70 -4.81 115.64 115.57 1xsa s THR 76 Ca 0.14 -0.75 -0.28 0.00 -1.21 0.00 0.00 61.69 59.58 1xsa s THR 76 Cb -0.10 -2.15 0.03 0.00 -1.51 0.00 0.00 72.50 68.76 1xsa s THR 76 CO 0.04 0.50 1.22 -0.63 -2.21 0.00 0.00 174.62 173.54 1xsa s ILE 77 N 0.99 4.01 0.48 5.08 -1.09 -1.26 -2.26 121.20 127.14 1xsa s ILE 77 Ca -0.02 0.92 0.16 0.00 -2.23 0.00 0.00 60.65 59.47 1xsa s ILE 77 Cb -0.15 -4.66 0.22 0.00 -1.58 0.00 0.00 42.46 36.29 1xsa s ILE 77 CO -0.03 -1.27 2.06 0.40 -1.23 0.00 0.00 174.94 174.87 1xsa h ILE 78 N 6.20 1.05 0.00 2.92 5.03 -1.75 -3.46 117.51 127.50 1xsa h ILE 78 Ca -0.25 -0.38 0.00 0.00 -0.12 0.00 0.00 64.86 64.11 1xsa h ILE 78 Cb 1.06 1.21 0.00 0.00 -3.03 0.00 0.00 36.82 36.06 1xsa h ILE 78 CO 1.18 0.11 0.00 -0.62 -0.68 0.00 0.00 178.15 178.13 1xsa n GLU 79 N -4.37 0.00 0.00 2.37 1.02 -1.22 -4.78 120.64 113.65 1xsa n GLU 79 Ca -0.03 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.11 1xsa n GLU 79 Cb 0.18 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 31.60 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 0.14 3.45 0.62 0.00 -1.26 -4.23 105.19 103.91 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 3.10 -0.11 1.61 2.19 -1.26 -5.05 117.98 118.46 1xsa s PHE 81 Ca 0.00 -0.42 -0.04 0.00 0.33 0.00 0.00 56.93 56.80 1xsa s PHE 81 Cb 0.00 -2.26 0.06 0.00 -1.31 0.00 0.00 43.02 39.51 1xsa s PHE 81 CO 0.00 -0.36 0.22 0.21 1.83 0.00 0.00 175.22 177.12 1xsa s LYS 82 N 1.62 0.10 0.19 10.12 2.36 -1.26 -4.10 119.74 128.77 1xsa s LYS 82 Ca 0.06 0.67 -0.24 0.00 -2.55 0.00 0.00 55.97 53.91 1xsa s LYS 82 Cb -0.15 -0.13 0.05 0.00 -1.05 0.00 0.00 37.83 36.55 1xsa s LYS 82 CO 0.04 -0.29 0.82 0.50 1.55 0.00 0.00 175.35 177.98 1xsa s ARG 83 N 2.31 1.39 -0.64 4.03 6.06 -1.26 -5.03 118.95 125.82 1xsa s ARG 83 Ca 0.01 -0.73 -0.28 0.00 -2.50 0.00 0.00 55.73 52.24 1xsa s ARG 83 Cb -0.12 0.50 0.03 0.00 0.06 0.00 0.00 34.95 35.42 1xsa s ARG 83 CO -0.07 -0.63 1.22 -1.21 -2.50 0.00 0.00 175.30 172.10 1xsa s GLU 84 N -3.56 3.39 0.03 5.12 2.02 -1.26 -2.80 118.70 121.64 1xsa s GLU 84 Ca 0.10 0.06 -0.30 0.00 0.02 0.00 0.00 54.97 54.84 1xsa s GLU 84 Cb -0.03 -4.08 -0.05 0.00 0.10 0.00 0.00 34.13 30.07 1xsa s GLU 84 CO 0.01 -1.84 1.25 -1.17 0.02 0.00 0.00 175.26 173.53 1xsa s LEU 85 N 5.20 4.34 -0.21 1.80 2.96 10.00 -4.62 118.68 138.15 1xsa s LEU 85 Ca 0.40 2.01 0.01 0.00 -0.22 0.00 0.00 54.13 56.32 1xsa s LEU 85 Cb -0.08 -3.57 0.05 0.00 0.50 0.00 0.00 46.19 43.09 1xsa s LEU 85 CO 0.21 -0.55 -0.07 0.20 -1.32 0.00 0.00 176.35 174.82 1xsa s ASN 86 N 1.30 3.54 0.12 3.68 0.02 -1.26 0.30 114.94 122.64 1xsa s ASN 86 Ca 0.59 -1.00 -0.08 0.00 -1.02 0.00 0.00 52.86 51.35 1xsa s ASN 86 Cb -0.29 -1.15 -0.01 0.00 0.02 0.00 0.00 41.25 39.82 1xsa s ASN 86 CO 0.27 -0.20 0.22 -0.72 0.02 0.00 0.00 177.10 176.69 1xsa s TYR 87 N 1.44 0.31 -0.02 2.20 1.13 -1.26 -4.83 117.35 116.32 1xsa s TYR 87 Ca -0.03 -0.71 0.07 0.00 -1.41 0.00 0.00 57.07 54.99 1xsa s TYR 87 Cb -0.17 -0.09 -0.02 0.00 -1.10 0.00 0.00 41.96 40.58 1xsa s TYR 87 CO -0.07 -0.62 -0.24 0.14 -2.51 0.00 0.00 175.55 172.25 1xsa s VAL 88 N -3.92 1.91 0.00 -3.49 -7.23 -1.26 -4.03 120.40 102.38 1xsa s VAL 88 Ca 0.12 -1.03 0.00 0.00 -1.81 0.00 0.00 61.98 59.26 1xsa s VAL 88 Cb 0.04 -1.59 0.00 0.00 0.56 0.00 0.00 36.38 35.39 1xsa s VAL 88 CO -0.05 0.54 0.10 0.00 -0.31 0.00 0.00 175.10 175.38 1xsa n ALA 89 N 2.56 1.77 -2.73 1.32 0.00 -1.26 -4.70 120.51 117.47 1xsa n ALA 89 Ca -0.16 -0.10 -0.02 0.00 0.00 0.00 0.00 53.44 53.16 1xsa n ALA 89 Cb 0.52 0.00 0.10 0.00 0.00 0.00 0.00 19.45 20.07 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 -0.63 1.49 -2.76 0.00 1.74 -1.26 -4.94 116.66 110.31 1xsa n ARG 90 Ca 0.00 -2.10 -0.19 0.00 -0.77 0.00 0.00 57.85 54.79 1xsa n ARG 90 Cb 0.01 -0.35 0.02 0.00 -1.02 0.00 0.00 32.46 31.12 1xsa n ARG 90 CO 0.00 0.00 0.00 0.09 -1.52 0.00 0.00 177.63 176.20 1xsa n ASN 91 N -1.16 -5.45 -3.64 0.55 5.03 -1.26 -4.96 115.26 104.37 1xsa n ASN 91 Ca -0.08 -0.19 -0.29 0.00 0.87 0.00 0.00 54.58 54.89 1xsa n ASN 91 Cb 0.85 -4.35 -0.13 0.00 -1.02 0.00 0.00 39.78 35.13 1xsa n ASN 91 CO 0.00 0.00 0.00 -0.54 -1.83 0.00 0.00 177.26 174.89 1xsa s LYS 92 N -5.36 1.12 -0.03 3.52 1.02 -1.26 -5.02 119.74 113.73 1xsa s LYS 92 Ca 0.19 -1.88 -0.08 0.00 0.02 0.00 0.00 55.97 54.22 1xsa s LYS 92 Cb -0.08 -2.07 -0.04 0.00 -0.52 0.00 0.00 37.83 35.11 1xsa s LYS 92 CO 0.24 -1.19 0.44 -1.00 -0.92 0.00 0.00 175.35 172.92 1xsa h PRO 93 N 6.72 -0.27 0.00 -1.68 0.13 -1.93 -3.39 132.00 131.57 1xsa h PRO 93 Ca 0.02 0.02 0.00 0.00 -0.87 0.00 0.00 66.00 65.17 1xsa h PRO 93 Cb 0.93 0.06 0.00 0.00 0.13 0.00 0.00 31.00 32.12 1xsa h PRO 93 CO 0.43 -0.18 0.00 1.63 -0.23 0.00 0.00 178.00 179.65 1xsa n LYS 94 N -3.96 0.00 -4.79 0.86 4.76 -1.26 -4.10 118.16 109.67 1xsa n LYS 94 Ca -0.03 0.00 -0.28 0.00 -2.87 0.00 0.00 58.31 55.13 1xsa n LYS 94 Cb 0.11 0.00 -0.14 0.00 -1.84 0.00 0.00 35.03 33.16 1xsa n LYS 94 CO 0.00 0.00 0.00 0.99 -1.37 0.00 0.00 177.40 177.02 1xsa s THR 95 N 0.00 1.85 -0.05 -0.18 2.01 -1.12 -4.53 115.64 113.62 1xsa s THR 95 Ca 0.00 -1.24 0.01 0.00 0.31 0.00 0.00 61.69 60.76 1xsa s THR 95 Cb 0.00 -1.59 0.02 0.00 0.01 0.00 0.00 72.50 70.94 1xsa s THR 95 CO 0.00 0.30 -0.04 -0.69 -0.69 0.00 0.00 174.62 173.50 1xsa s VAL 96 N -0.77 0.49 -0.17 3.82 1.01 0.87 0.31 120.40 125.96 1xsa s VAL 96 Ca 0.09 -0.08 -0.07 0.00 0.00 0.00 0.00 61.98 61.92 1xsa s VAL 96 Cb -0.09 -0.54 -0.04 0.00 0.00 0.00 0.00 36.38 35.70 1xsa s VAL 96 CO 0.02 0.22 0.08 -0.63 0.00 0.00 0.00 175.10 174.79 1xsa s ILE 97 N 1.06 4.93 -0.14 2.22 1.01 0.11 1.21 121.20 131.61 1xsa s ILE 97 Ca -0.09 0.01 0.01 0.00 0.00 0.00 0.00 60.65 60.58 1xsa s ILE 97 Cb -0.14 -3.21 -0.01 0.00 0.01 0.00 0.00 42.46 39.11 1xsa s ILE 97 CO -0.01 0.49 -0.16 -0.31 0.00 0.00 0.00 174.94 174.95 1xsa s TYR 98 N 0.12 2.76 0.18 3.97 1.51 -1.12 0.38 117.35 125.14 1xsa s TYR 98 Ca 0.06 -0.88 0.09 0.00 -1.01 0.00 0.00 57.07 55.33 1xsa s TYR 98 Cb -0.12 -1.84 -0.04 0.00 -0.11 0.00 0.00 41.96 39.85 1xsa s TYR 98 CO 0.00 -0.36 -0.12 -1.58 -1.11 0.00 0.00 175.55 172.38 1xsa s TRP 99 N 0.55 2.58 0.11 2.71 0.51 -1.10 -4.15 118.94 120.16 1xsa s TRP 99 Ca -0.10 -0.24 -0.27 0.00 -2.12 0.00 0.00 56.10 53.37 1xsa s TRP 99 Cb -0.16 -1.27 -0.07 0.00 -0.81 0.00 0.00 33.47 31.16 1xsa s TRP 99 CO 0.04 0.50 0.84 -0.51 -0.51 0.00 0.00 176.95 177.31 1xsa s LEU 100 N -2.75 4.52 -0.05 2.99 1.43 -1.26 0.24 118.68 123.81 1xsa s LEU 100 Ca 0.24 1.64 -0.07 0.00 -1.03 0.00 0.00 54.13 54.91 1xsa s LEU 100 Cb -0.09 -3.38 0.01 0.00 0.03 0.00 0.00 46.19 42.76 1xsa s LEU 100 CO 0.14 0.06 0.17 0.00 0.23 0.00 0.00 176.35 176.95 1xsa s ALA 101 N -0.44 -0.41 -0.02 4.21 0.00 0.23 -1.92 121.76 123.40 1xsa s ALA 101 Ca 0.40 0.31 0.06 0.00 0.00 0.00 0.00 51.96 52.73 1xsa s ALA 101 Cb -0.22 -0.17 -0.01 0.00 0.00 0.00 0.00 23.12 22.71 1xsa s ALA 101 CO 0.27 -0.12 -0.19 -2.00 0.00 0.00 0.00 175.76 173.71 1xsa s GLU 102 N -0.36 1.66 -0.27 0.00 2.12 -0.96 -1.44 118.70 119.45 1xsa s GLU 102 Ca -0.04 -0.68 -0.20 0.00 0.36 0.00 0.00 54.97 54.41 1xsa s GLU 102 Cb -0.03 -1.55 -0.02 0.00 0.26 0.00 0.00 34.13 32.79 1xsa s GLU 102 CO 0.01 0.37 0.61 0.14 -0.54 0.00 0.00 175.26 175.85 1xsa s VAL 103 N -0.33 4.98 -1.14 3.70 -7.23 -1.18 -1.71 120.40 117.48 1xsa s VAL 103 Ca 0.04 1.00 0.20 0.00 -1.81 0.00 0.00 61.98 61.42 1xsa s VAL 103 Cb -0.09 -3.94 0.23 0.00 0.56 0.00 0.00 36.38 33.14 1xsa s VAL 103 CO 0.00 -0.02 1.64 2.29 -0.31 0.00 0.00 175.10 178.70 1xsa n LYS 104 N 5.74 0.10 -3.34 4.82 2.85 -0.20 -4.29 118.16 123.83 1xsa n LYS 104 Ca -0.01 0.14 -0.45 0.00 -1.05 0.00 0.00 58.31 56.93 1xsa n LYS 104 Cb 0.49 -1.50 -0.05 0.00 -0.65 0.00 0.00 35.03 33.32 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 -2.86 6.18 0.53 -5.58 1.01 -1.26 -4.90 116.67 109.79 1xsa s ASP 105 Ca 0.13 -1.89 0.20 0.00 0.71 0.00 0.00 52.55 51.69 1xsa s ASP 105 Cb 0.13 -2.18 1.34 0.00 1.01 0.00 0.00 42.92 43.21 1xsa s ASP 105 CO 0.34 -0.81 2.09 0.22 0.21 0.00 0.00 175.17 177.22 1xsa h TYR 106 N 8.72 0.00 -0.56 4.23 5.03 -1.98 0.13 116.97 132.54 1xsa h TYR 106 Ca -0.25 0.00 -0.09 0.00 2.58 0.00 0.00 58.73 60.97 1xsa h TYR 106 Cb 1.09 0.00 -0.06 0.00 1.55 0.00 0.00 36.73 39.31 1xsa h TYR 106 CO 0.75 0.00 0.10 -0.40 -1.32 0.00 0.00 178.16 177.29 1xsa n ASP 107 N -4.45 4.84 -4.31 -2.11 3.85 -1.26 -5.02 116.55 108.08 1xsa n ASP 107 Ca 0.02 -3.11 -0.40 0.00 -0.71 0.00 0.00 54.79 50.59 1xsa n ASP 107 Cb 0.30 -0.68 0.01 0.00 -1.35 0.00 0.00 41.12 39.40 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 -0.02 0.68 -3.29 2.12 3.14 0.46 -4.86 118.33 116.57 1xsa n VAL 108 Ca 0.32 -0.50 -0.45 0.00 -2.96 0.00 0.00 64.34 60.75 1xsa n VAL 108 Cb 1.20 -0.16 -0.06 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 -1.23 3.02 -0.74 1.45 2.12 -1.26 -5.00 118.70 117.05 1xsa s GLU 109 Ca 0.60 -1.36 -0.26 0.00 0.36 0.00 0.00 54.97 54.31 1xsa s GLU 109 Cb -0.53 -4.19 -0.00 0.00 0.26 0.00 0.00 34.13 29.67 1xsa s GLU 109 CO 0.63 -1.22 1.65 0.42 -0.54 0.00 0.00 175.26 176.20 1xsa s ILE 110 N 1.96 3.54 -0.26 -3.70 -1.09 -1.26 -4.55 121.20 115.84 1xsa s ILE 110 Ca 0.07 0.06 -0.17 0.00 -2.23 0.00 0.00 60.65 58.39 1xsa s ILE 110 Cb -0.25 -4.37 -0.03 0.00 -1.58 0.00 0.00 42.46 36.23 1xsa s ILE 110 CO 0.07 -1.32 0.45 -0.13 -1.23 0.00 0.00 174.94 172.78 1xsa s ARG 111 N 6.41 4.06 -0.47 2.79 0.52 1.04 -4.81 118.95 128.48 1xsa s ARG 111 Ca 0.56 0.21 -0.20 0.00 -0.52 0.00 0.00 55.73 55.77 1xsa s ARG 111 Cb -0.09 -3.65 0.04 0.00 0.52 0.00 0.00 34.95 31.78 1xsa s ARG 111 CO 0.12 -0.30 0.62 -0.51 0.02 0.00 0.00 175.30 175.25 1xsa s LEU 112 N 2.15 4.75 1.18 2.53 1.43 -1.22 0.74 118.68 130.23 1xsa s LEU 112 Ca 0.19 -0.65 -0.17 0.00 -1.03 0.00 0.00 54.13 52.47 1xsa s LEU 112 Cb -0.16 -2.56 0.27 0.00 0.03 0.00 0.00 46.19 43.78 1xsa s LEU 112 CO 0.09 -0.83 1.06 -0.44 0.23 0.00 0.00 176.35 176.46 1xsa s SER 113 N 2.34 1.06 -0.34 2.29 0.01 -0.76 -4.61 113.70 113.69 1xsa s SER 113 Ca 0.18 0.99 -0.16 0.00 1.31 0.00 0.00 55.95 58.26 1xsa s SER 113 Cb -0.17 -1.48 -0.17 0.00 0.21 0.00 0.00 66.02 64.41 1xsa s SER 113 CO 0.15 -4.07 1.40 0.00 0.41 0.00 0.00 173.24 171.12 1xsa n HIS 114 N -4.78 0.28 0.00 2.43 1.44 -1.26 -2.68 115.22 110.65 1xsa n HIS 114 Ca 0.08 -0.18 0.00 0.00 -2.01 0.00 0.00 57.72 55.62 1xsa n HIS 114 Cb 0.58 -1.20 0.00 0.00 0.12 0.00 0.00 29.99 29.49 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 6.32 0.00 -4.10 -1.40 1.02 -1.26 -5.12 120.64 116.09 1xsa n GLU 115 Ca 0.25 0.00 -0.14 0.00 -0.02 0.00 0.00 57.16 57.24 1xsa n GLU 115 Cb 0.42 0.00 -0.13 0.00 -0.02 0.00 0.00 31.44 31.72 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 -1.08 0.61 0.00 -0.32 3.76 -1.09 -4.49 115.29 112.67 1xsa s HIS 116 Ca 0.00 -0.35 0.00 0.00 -0.15 0.00 0.00 55.06 54.56 1xsa s HIS 116 Cb 0.00 -0.37 0.00 0.00 1.11 0.00 0.00 32.58 33.32 1xsa s HIS 116 CO 0.00 -0.05 0.90 0.94 -0.85 0.00 0.00 174.74 175.68 1xsa n GLN 117 N 2.01 2.24 -3.82 1.40 7.27 -1.21 -4.61 117.38 120.65 1xsa n GLN 117 Ca -0.19 -1.31 -0.13 0.00 0.07 0.00 0.00 57.00 55.44 1xsa n GLN 117 Cb 0.56 -1.00 -0.15 0.00 2.41 0.00 0.00 30.24 32.06 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 -0.81 0.01 -0.18 1.69 0.00 -1.15 -4.98 121.76 116.34 1xsa s ALA 118 Ca 0.00 0.18 -0.11 0.00 0.00 0.00 0.00 51.96 52.03 1xsa s ALA 118 Cb 0.00 -0.14 0.06 0.00 0.00 0.00 0.00 23.12 23.04 1xsa s ALA 118 CO 0.00 -0.06 0.44 1.52 0.00 0.00 0.00 175.76 177.66 1xsa s TYR 119 N 0.51 -0.60 0.02 0.00 1.13 -1.26 -0.80 117.35 116.36 1xsa s TYR 119 Ca -0.04 1.32 -0.00 0.00 -1.41 0.00 0.00 57.07 56.93 1xsa s TYR 119 Cb -0.06 0.26 -0.02 0.00 -1.10 0.00 0.00 41.96 41.04 1xsa s TYR 119 CO -0.02 -0.33 -0.03 1.03 -2.51 0.00 0.00 175.55 173.70 1xsa s ARG 120 N 1.10 0.35 -0.41 -3.49 0.52 -1.10 -4.99 118.95 110.92 1xsa s ARG 120 Ca -0.07 -0.69 -0.14 0.00 -0.52 0.00 0.00 55.73 54.32 1xsa s ARG 120 Cb -0.07 0.12 0.03 0.00 0.52 0.00 0.00 34.95 35.56 1xsa s ARG 120 CO -0.10 -0.06 0.29 -1.58 0.02 0.00 0.00 175.30 173.88 1xsa s TRP 121 N -1.77 3.25 0.35 -0.53 0.52 -1.26 -2.98 118.94 116.52 1xsa s TRP 121 Ca -0.13 -0.78 0.03 0.00 0.02 0.00 0.00 56.10 55.25 1xsa s TRP 121 Cb -0.08 -2.68 -0.05 0.00 -1.15 0.00 0.00 33.47 29.52 1xsa s TRP 121 CO -0.02 -0.65 0.08 -0.51 0.02 0.00 0.00 176.95 175.87 1xsa s LEU 122 N 1.63 2.08 0.00 2.99 1.02 -0.40 -4.83 118.68 121.16 1xsa s LEU 122 Ca 0.04 -1.49 -0.10 0.00 0.02 0.00 0.00 54.13 52.61 1xsa s LEU 122 Cb -0.20 -0.27 0.15 0.00 0.02 0.00 0.00 46.19 45.89 1xsa s LEU 122 CO 0.08 -0.73 0.88 0.61 0.02 0.00 0.00 176.35 177.21 1xsa n GLY 123 N -0.76 -1.05 0.08 -3.19 0.00 -1.26 0.36 105.19 99.36 1xsa n GLY 123 Ca -0.04 -1.75 -0.11 0.00 0.00 0.00 0.00 46.02 44.12 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 0.12 0.17 0.99 5.85 -1.85 0.92 115.31 121.51 1xsa h LEU 124 Ca -0.28 -0.01 -0.00 0.00 0.84 0.00 0.00 57.88 58.42 1xsa h LEU 124 Cb 0.82 -0.03 -0.00 0.00 0.37 0.00 0.00 40.66 41.82 1xsa h LEU 124 CO 0.21 0.09 -0.10 1.05 -0.34 0.00 0.00 178.44 179.35 1xsa h GLU 125 N 0.14 -0.25 -0.34 1.25 4.11 -1.96 0.46 114.58 117.98 1xsa h GLU 125 Ca 0.04 0.02 -0.03 0.00 0.07 0.00 0.00 59.36 59.46 1xsa h GLU 125 Cb -0.01 0.06 -0.02 0.00 0.50 0.00 0.00 28.75 29.28 1xsa h GLU 125 CO -0.01 -0.17 0.10 1.49 0.07 0.00 0.00 179.01 180.50 1xsa h GLU 126 N -0.26 0.49 0.00 1.06 4.81 -1.90 0.11 114.58 118.89 1xsa h GLU 126 Ca -0.02 -0.07 -0.09 0.00 -0.13 0.00 0.00 59.36 59.06 1xsa h GLU 126 Cb 0.22 -0.09 -0.01 0.00 0.63 0.00 0.00 28.75 29.49 1xsa h GLU 126 CO 0.02 0.44 -0.42 0.00 -0.73 0.00 0.00 179.01 178.32 1xsa h ALA 127 N 1.63 1.10 -0.41 2.92 0.00 -0.05 -2.93 119.26 121.52 1xsa h ALA 127 Ca 0.12 -0.38 -0.13 0.00 0.00 0.00 0.00 54.91 54.52 1xsa h ALA 127 Cb 0.16 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 17.88 1xsa h ALA 127 CO -0.01 0.53 -0.24 0.00 0.00 0.00 0.00 179.25 179.53 1xsa h GLN 129 N 0.71 0.30 -0.39 0.00 -0.00 -1.34 -1.86 115.11 112.54 1xsa h GLN 129 Ca 0.09 -0.11 -0.03 0.00 -0.00 0.00 0.00 58.65 58.60 1xsa h GLN 129 Cb 0.81 -0.02 -0.02 0.00 -0.00 0.00 0.00 27.48 28.26 1xsa h GLN 129 CO 0.07 0.58 0.14 -0.07 -0.00 0.00 0.00 178.83 179.55 1xsa h LEU 130 N 0.00 0.55 0.04 0.06 3.38 -1.52 -3.04 115.31 114.78 1xsa h LEU 130 Ca 0.04 -0.18 -0.00 0.00 0.09 0.00 0.00 57.88 57.83 1xsa h LEU 130 Cb 0.47 -0.14 0.00 0.00 0.09 0.00 0.00 40.66 41.07 1xsa h LEU 130 CO 0.02 0.58 -0.02 0.00 0.09 0.00 0.00 178.44 179.11 1xsa h ALA 131 N 0.99 -0.05 0.00 1.53 0.00 -1.16 -3.37 119.26 117.19 1xsa h ALA 131 Ca 0.13 -0.03 0.00 0.00 0.00 0.00 0.00 54.91 55.01 1xsa h ALA 131 Cb 0.21 0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.02 1xsa h ALA 131 CO -0.01 -0.51 0.00 0.94 0.00 0.00 0.00 179.25 179.67 1xsa n GLN 132 N -5.09 0.00 -3.81 0.00 -0.06 -0.70 -4.90 117.38 102.81 1xsa n GLN 132 Ca -0.08 0.00 -0.36 0.00 -2.00 0.00 0.00 57.00 54.57 1xsa n GLN 132 Cb 0.07 -4.19 -0.07 0.00 -4.06 0.00 0.00 30.24 21.99 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 -1.09 3.49 0.21 3.69 0.08 -1.26 -4.99 117.98 118.11 1xsa s PHE 133 Ca 0.00 0.42 -0.10 0.00 0.12 0.00 0.00 56.93 57.37 1xsa s PHE 133 Cb 0.00 -2.05 0.19 0.00 -0.57 0.00 0.00 43.02 40.59 1xsa s PHE 133 CO 0.00 0.50 1.86 -0.22 -0.10 0.00 0.00 175.22 177.26 1xsa h LYS 134 N 5.86 0.88 0.00 0.44 3.64 -1.97 0.21 116.57 125.63 1xsa h LYS 134 Ca -0.48 -0.05 -0.00 0.00 -1.27 0.00 0.00 60.65 58.85 1xsa h LYS 134 Cb 1.19 -0.20 0.00 0.00 -0.41 0.00 0.00 32.23 32.81 1xsa h LYS 134 CO 0.67 0.58 -0.00 0.93 -2.27 0.00 0.00 179.45 179.36 1xsa h GLU 135 N 0.91 -0.00 -0.45 1.90 4.39 -1.94 0.05 114.58 119.44 1xsa h GLU 135 Ca 0.28 0.00 0.01 0.00 0.34 0.00 0.00 59.36 59.99 1xsa h GLU 135 Cb -0.01 0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 28.61 1xsa h GLU 135 CO -0.10 0.19 0.29 0.52 -1.16 0.00 0.00 179.01 178.75 1xsa h MET 136 N -0.19 0.57 -0.39 2.33 2.86 -1.87 3.68 114.93 121.91 1xsa h MET 136 Ca -0.00 -0.03 0.04 0.00 -2.06 0.00 0.00 59.70 57.65 1xsa h MET 136 Cb 0.19 -0.13 -0.04 0.00 0.06 0.00 0.00 31.60 31.69 1xsa h MET 136 CO 0.00 0.37 0.16 -0.22 1.06 0.00 0.00 176.91 178.29 1xsa h LYS 137 N 0.58 0.33 -0.11 1.72 3.64 -0.43 0.88 116.57 123.18 1xsa h LYS 137 Ca 0.17 -0.02 -0.15 0.00 -1.27 0.00 0.00 60.65 59.38 1xsa h LYS 137 Cb -0.04 -0.07 0.01 0.00 -0.41 0.00 0.00 32.23 31.71 1xsa h LYS 137 CO -0.05 0.22 -0.50 0.00 -2.27 0.00 0.00 179.45 176.84 1xsa h ALA 138 N 1.23 0.20 -0.95 5.00 0.00 -0.19 0.27 119.26 124.82 1xsa h ALA 138 Ca 0.17 -0.50 0.09 0.00 0.00 0.00 0.00 54.91 54.67 1xsa h ALA 138 Cb 0.12 -0.01 -0.07 0.00 0.00 0.00 0.00 17.79 17.83 1xsa h ALA 138 CO -0.15 0.39 0.61 0.00 0.00 0.00 0.00 179.25 180.10 1xsa h ALA 139 N 0.48 1.52 -0.12 0.00 0.00 0.75 2.90 119.26 124.79 1xsa h ALA 139 Ca -0.03 -0.01 -0.13 0.00 0.00 0.00 0.00 54.91 54.74 1xsa h ALA 139 Cb 1.14 -0.25 0.00 0.00 0.00 0.00 0.00 17.79 18.69 1xsa h ALA 139 CO 0.10 0.30 -0.44 -0.07 0.00 0.00 0.00 179.25 179.14 1xsa h LEU 140 N 1.02 0.60 -0.10 0.00 3.38 0.89 0.20 115.31 121.30 1xsa h LEU 140 Ca 0.44 -0.62 -0.03 0.00 0.09 0.00 0.00 57.88 57.75 1xsa h LEU 140 Cb 0.33 -0.18 -0.00 0.00 0.09 0.00 0.00 40.66 40.90 1xsa h LEU 140 CO -0.19 1.11 -0.08 -0.61 0.09 0.00 0.00 178.44 178.77 1xsa h GLN 141 N 0.12 0.22 -0.49 1.13 4.15 0.94 0.51 115.11 121.69 1xsa h GLN 141 Ca -0.02 -0.11 -0.07 0.00 0.77 0.00 0.00 58.65 59.22 1xsa h GLN 141 Cb 1.08 0.00 -0.02 0.00 0.21 0.00 0.00 27.48 28.74 1xsa h GLN 141 CO 0.09 0.62 0.03 0.93 -1.93 0.00 0.00 178.83 178.57 1xsa h GLU 142 N -0.17 0.79 -0.61 1.69 5.08 0.51 -1.25 114.58 120.61 1xsa h GLU 142 Ca 0.02 -0.20 -0.03 0.00 -1.00 0.00 0.00 59.36 58.15 1xsa h GLU 142 Cb 0.57 -0.10 -0.03 0.00 0.50 0.00 0.00 28.75 29.69 1xsa h GLU 142 CO 0.02 0.77 0.27 0.78 -1.00 0.00 0.00 179.01 179.85 1xsa h GLY 143 N 0.97 0.96 1.51 -3.84 0.00 -0.45 -1.76 103.07 100.45 1xsa h GLY 143 Ca 0.15 -0.50 -0.02 0.00 0.00 0.00 0.00 47.33 46.96 1xsa h GLY 143 CO 0.01 0.47 0.21 0.45 0.00 0.00 0.00 176.54 177.68 1xsa h HIS 144 N 0.84 0.63 -0.22 5.60 3.86 -0.23 -2.69 115.15 122.95 1xsa h HIS 144 Ca 0.21 -0.02 0.05 0.00 -1.16 0.00 0.00 60.37 59.45 1xsa h HIS 144 Cb 0.16 -0.20 -0.05 0.00 1.06 0.00 0.00 27.41 28.38 1xsa h HIS 144 CO 0.01 0.48 -0.08 0.37 0.86 0.00 0.00 177.93 179.56 1xsa h GLN 145 N 0.64 -0.04 -0.37 2.45 4.15 -0.33 -0.62 115.11 120.99 1xsa h GLN 145 Ca 0.16 0.00 0.00 0.00 0.77 0.00 0.00 58.65 59.58 1xsa h GLN 145 Cb 0.09 0.01 -0.02 0.00 0.21 0.00 0.00 27.48 27.77 1xsa h GLN 145 CO -0.02 -0.03 0.23 0.35 -1.93 0.00 0.00 178.83 177.44 1xsa h PHE 146 N -0.04 0.48 -0.80 3.99 3.04 -1.38 -2.37 116.94 119.86 1xsa h PHE 146 Ca 0.11 0.00 0.11 0.00 3.98 0.00 0.00 57.97 62.18 1xsa h PHE 146 Cb 0.21 -0.16 -0.08 0.00 2.56 0.00 0.00 35.95 38.48 1xsa h PHE 146 CO -0.25 0.33 0.43 -0.07 -2.02 0.00 0.00 178.31 176.73 1xsa h LEU 147 N 0.49 0.57 -2.34 0.59 3.38 -1.15 0.60 115.31 117.46 1xsa h LEU 147 Ca 0.13 0.06 -0.01 0.00 0.09 0.00 0.00 57.88 58.16 1xsa h LEU 147 Cb -0.02 -0.04 -0.00 0.00 0.09 0.00 0.00 40.66 40.69 1xsa h LEU 147 CO -0.03 0.30 -0.03 0.00 0.09 0.00 0.00 178.44 178.77 1xsa n SER 149 N -3.36 0.34 -0.37 0.00 2.88 0.20 -4.29 113.62 109.02 1xsa n SER 149 Ca -0.02 -0.01 0.00 0.00 -1.33 0.00 0.00 58.87 57.51 1xsa n SER 149 Cb 0.16 0.01 0.00 0.00 -0.75 0.00 0.00 64.21 63.63 1xsa n SER 149 CO 0.00 0.00 0.00 -0.38 -1.23 0.00 0.00 175.04 173.43 1xsa n ILE 150 N -1.50 0.00 0.53 2.46 5.41 -0.13 -4.90 119.36 121.23 1xsa n ILE 150 Ca 0.06 0.00 0.05 0.00 1.00 0.00 0.00 62.75 63.85 1xsa n ILE 150 Cb 0.34 0.00 0.17 0.00 -0.71 0.00 0.00 39.64 39.44 1xsa n ILE 150 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 176.55 175.93 1xsa n GLU 151 N 0.00 2.28 -0.22 0.38 1.02 -1.26 -4.05 120.64 118.79 1xsa n GLU 151 Ca 0.00 -1.36 -0.08 0.00 -0.02 0.00 0.00 57.16 55.71 1xsa n GLU 151 Cb 0.00 -1.54 0.06 0.00 -0.02 0.00 0.00 31.44 29.93 1xsa n GLU 151 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1xsa h ALA 152 N 3.32 0.93 -0.01 0.62 0.00 -1.84 -3.52 119.26 118.75 1xsa h ALA 152 Ca 0.00 -0.28 0.00 0.00 0.00 0.00 0.00 54.91 54.63 1xsa h ALA 152 Cb 0.80 -0.24 0.00 0.00 0.00 0.00 0.00 17.79 18.35 1xsa h ALA 152 CO 0.11 0.66 0.00 1.28 0.00 0.00 0.00 179.25 181.30