#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 4.51 -0.04 1.61 0.04 -1.26 -5.02 135.00 134.84 1xsa s PRO 2 Ca 0.00 1.89 -0.20 0.00 0.04 0.00 0.00 61.00 62.73 1xsa s PRO 2 Cb 0.00 -3.09 -0.05 0.00 0.04 0.00 0.00 34.50 31.40 1xsa s PRO 2 CO 0.00 0.06 0.57 -0.51 0.04 0.00 0.00 177.00 177.16 1xsa s LEU 3 N -1.66 4.37 -1.69 -3.56 2.01 -1.26 -4.01 118.68 112.88 1xsa s LEU 3 Ca 0.47 1.06 -0.19 0.00 0.01 0.00 0.00 54.13 55.48 1xsa s LEU 3 Cb -0.33 -2.86 0.16 0.00 0.01 0.00 0.00 46.19 43.16 1xsa s LEU 3 CO 0.43 0.06 0.79 0.61 1.01 0.00 0.00 176.35 179.25 1xsa n GLY 4 N 2.73 -0.45 5.73 -3.19 0.00 -1.26 -4.17 105.19 104.57 1xsa n GLY 4 Ca -0.06 0.13 0.00 0.00 0.00 0.00 0.00 46.02 46.09 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 -2.64 0.00 -4.93 1.61 7.64 -1.26 -4.37 113.62 109.67 1xsa n SER 5 Ca 0.08 0.00 -0.27 0.00 1.01 0.00 0.00 58.87 59.69 1xsa n SER 5 Cb 0.49 0.00 -0.03 0.00 -1.01 0.00 0.00 64.21 63.66 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 3.53 0.08 1.43 -1.94 -1.26 -4.93 119.30 116.21 1xsa s MET 6 Ca 0.00 -0.30 -0.12 0.00 -1.71 0.00 0.00 55.69 53.56 1xsa s MET 6 Cb 0.00 -2.77 -0.06 0.00 2.01 0.00 0.00 34.83 34.01 1xsa s MET 6 CO 0.00 0.32 0.44 0.00 -0.01 0.00 0.00 175.02 175.77 1xsa s ALA 7 N -2.00 3.68 0.07 3.03 0.00 -1.26 -4.98 121.76 120.29 1xsa s ALA 7 Ca 0.39 -0.27 0.00 0.00 0.00 0.00 0.00 51.96 52.08 1xsa s ALA 7 Cb -0.11 -2.37 0.00 0.00 0.00 0.00 0.00 23.12 20.65 1xsa s ALA 7 CO 0.31 0.52 0.00 1.28 0.00 0.00 0.00 175.76 177.86 1xsa n LEU 8 N 1.09 0.39 -4.05 0.00 4.77 -1.26 -4.99 117.00 112.95 1xsa n LEU 8 Ca -0.09 0.10 -0.31 0.00 -0.03 0.00 0.00 56.01 55.68 1xsa n LEU 8 Cb 0.52 -0.08 -0.16 0.00 -2.33 0.00 0.00 43.42 41.36 1xsa n LEU 8 CO 0.41 -0.62 -0.50 0.00 -1.33 0.00 0.00 177.39 175.35 1xsa s ARG 9 N -1.46 2.53 0.42 3.23 1.70 -1.26 -2.27 118.95 121.83 1xsa s ARG 9 Ca 0.00 -0.68 0.07 0.00 -0.47 0.00 0.00 55.73 54.65 1xsa s ARG 9 Cb 0.00 -2.30 -0.03 0.00 -0.57 0.00 0.00 34.95 32.05 1xsa s ARG 9 CO 0.00 -0.24 0.30 0.00 -1.08 0.00 0.00 175.30 174.28 1xsa s ALA 10 N 1.41 3.88 0.02 7.88 0.00 0.39 -3.16 121.76 132.18 1xsa s ALA 10 Ca 0.04 -1.96 -0.01 0.00 0.00 0.00 0.00 51.96 50.03 1xsa s ALA 10 Cb -0.13 -0.75 -0.01 0.00 0.00 0.00 0.00 23.12 22.22 1xsa s ALA 10 CO -0.11 -0.21 0.00 0.00 0.00 0.00 0.00 175.76 175.44 1xsa s GLY 12 N -1.36 1.58 -0.17 0.00 0.00 0.83 -2.43 107.32 105.75 1xsa s GLY 12 Ca -0.15 -1.68 0.01 0.00 0.00 0.00 0.00 44.72 42.90 1xsa s GLY 12 CO -0.00 -1.29 -0.20 1.08 0.00 0.00 0.00 173.10 172.69 1xsa s LEU 13 N -3.21 2.12 -0.95 0.66 1.43 -1.24 -1.73 118.68 115.76 1xsa s LEU 13 Ca 0.37 -0.64 -0.24 0.00 -1.03 0.00 0.00 54.13 52.58 1xsa s LEU 13 Cb 0.04 -1.47 -0.08 0.00 0.03 0.00 0.00 46.19 44.71 1xsa s LEU 13 CO 0.17 0.01 2.01 -0.63 0.23 0.00 0.00 176.35 178.15 1xsa s ILE 14 N 1.20 3.39 0.11 -0.59 -1.09 1.24 -4.59 121.20 120.87 1xsa s ILE 14 Ca 0.03 -0.42 -0.28 0.00 -2.23 0.00 0.00 60.65 57.74 1xsa s ILE 14 Cb -0.13 -3.99 -0.06 0.00 -1.58 0.00 0.00 42.46 36.69 1xsa s ILE 14 CO -0.11 -0.79 0.90 -0.63 -1.23 0.00 0.00 174.94 173.08 1xsa s ILE 15 N 11.24 4.49 0.08 2.92 1.01 -1.26 -1.29 121.20 138.38 1xsa s ILE 15 Ca 0.73 1.95 -0.17 0.00 0.00 0.00 0.00 60.65 63.15 1xsa s ILE 15 Cb -0.06 -4.26 0.04 0.00 0.01 0.00 0.00 42.46 38.18 1xsa s ILE 15 CO 0.04 0.36 0.41 0.72 0.00 0.00 0.00 174.94 176.47 1xsa s PHE 16 N -0.24 -0.24 -0.05 3.97 -0.12 -0.64 -1.92 117.98 118.74 1xsa s PHE 16 Ca 0.43 0.09 0.02 0.00 -0.05 0.00 0.00 56.93 57.43 1xsa s PHE 16 Cb -0.23 0.23 0.01 0.00 -0.63 0.00 0.00 43.02 42.41 1xsa s PHE 16 CO 0.28 -0.62 -0.09 -0.98 -0.05 0.00 0.00 175.22 173.75 1xsa s ARG 17 N -3.00 1.28 -0.16 1.99 1.70 -0.92 -2.86 118.95 116.99 1xsa s ARG 17 Ca -0.02 -0.31 -0.10 0.00 -0.47 0.00 0.00 55.73 54.83 1xsa s ARG 17 Cb 0.00 -1.13 -0.05 0.00 -0.57 0.00 0.00 34.95 33.21 1xsa s ARG 17 CO -0.06 0.03 0.17 -0.98 -1.08 0.00 0.00 175.30 173.38 1xsa s ARG 18 N 0.59 3.96 0.68 3.89 1.70 -1.25 -2.13 118.95 126.39 1xsa s ARG 18 Ca -0.11 -0.11 -0.03 0.00 -0.47 0.00 0.00 55.73 55.01 1xsa s ARG 18 Cb -0.14 -3.34 0.14 0.00 -0.57 0.00 0.00 34.95 31.04 1xsa s ARG 18 CO 0.02 0.45 0.93 0.00 -1.08 0.00 0.00 175.30 175.63 1xsa h LEU 20 N 0.00 0.26 -7.33 0.00 3.38 -1.99 -3.46 115.31 106.17 1xsa h LEU 20 Ca -0.31 0.06 0.15 0.00 0.09 0.00 0.00 57.88 57.88 1xsa h LEU 20 Cb 1.06 0.03 -0.12 0.00 0.09 0.00 0.00 40.66 41.72 1xsa h LEU 20 CO 0.30 0.17 0.51 -0.51 0.09 0.00 0.00 178.44 178.99 1xsa s ILE 21 N -6.10 0.00 0.27 1.22 1.10 -1.26 -5.05 121.20 111.38 1xsa s ILE 21 Ca -0.13 -0.33 -0.29 0.00 -0.51 0.00 0.00 60.65 59.39 1xsa s ILE 21 Cb 0.16 -1.53 -0.10 0.00 0.15 0.00 0.00 42.46 41.15 1xsa s ILE 21 CO 0.74 0.00 1.34 -2.84 -2.11 0.00 0.00 174.94 172.07 1xsa s PRO 22 N -3.16 4.35 0.00 3.50 0.02 -1.26 -4.28 135.00 134.17 1xsa s PRO 22 Ca 0.09 2.18 0.00 0.00 0.02 0.00 0.00 61.00 63.29 1xsa s PRO 22 Cb -0.01 -3.12 0.00 0.00 0.02 0.00 0.00 34.50 31.39 1xsa s PRO 22 CO -0.03 -0.25 0.00 1.63 -0.33 0.00 0.00 177.00 178.01 1xsa n LYS 23 N 1.69 0.00 -0.03 5.54 5.02 -1.26 -4.92 118.16 124.21 1xsa n LYS 23 Ca 0.03 0.00 -0.22 0.00 -2.02 0.00 0.00 58.31 56.11 1xsa n LYS 23 Cb 0.42 0.00 -0.13 0.00 -0.02 0.00 0.00 35.03 35.30 1xsa n LYS 23 CO 0.00 0.00 0.00 -0.24 -0.52 0.00 0.00 177.40 176.64 1xsa h VAL 24 N 0.00 0.80 0.00 -0.18 3.04 -1.99 -3.46 116.25 114.47 1xsa h VAL 24 Ca 0.00 -2.30 0.00 0.00 -1.01 0.00 0.00 66.70 63.39 1xsa h VAL 24 Cb 0.00 2.46 0.00 0.00 -2.01 0.00 0.00 31.29 31.74 1xsa h VAL 24 CO 0.00 0.67 0.00 0.47 -1.01 0.00 0.00 177.57 177.70 1xsa n ASP 25 N -3.89 0.00 -0.01 3.17 10.43 -1.26 -4.94 116.55 120.06 1xsa n ASP 25 Ca -0.31 -0.38 0.14 0.00 2.57 0.00 0.00 54.79 56.81 1xsa n ASP 25 Cb 0.90 0.00 0.67 0.00 1.84 0.00 0.00 41.12 44.53 1xsa n ASP 25 CO 0.00 0.00 0.00 0.59 -1.07 0.00 0.00 177.20 176.72 1xsa n ASN 26 N 0.00 0.07 -1.45 -2.24 3.02 -1.26 -5.02 115.26 108.38 1xsa n ASN 26 Ca 0.00 0.04 0.00 0.00 -0.03 0.00 0.00 54.58 54.59 1xsa n ASN 26 Cb 0.19 -0.32 0.00 0.00 -0.61 0.00 0.00 39.78 39.04 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 -1.34 -5.89 0.23 6.41 3.02 -1.26 -4.54 115.26 111.89 1xsa n ASN 27 Ca 0.11 1.02 0.09 0.00 -0.03 0.00 0.00 54.58 55.77 1xsa n ASN 27 Cb 0.28 -3.98 0.53 0.00 -0.61 0.00 0.00 39.78 36.01 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 0.99 1.20 -2.71 5.41 0.00 -1.89 -3.43 119.26 118.83 1xsa h ALA 28 Ca 0.00 -0.21 -0.62 0.00 0.00 0.00 0.00 54.91 54.07 1xsa h ALA 28 Cb 0.24 -0.04 -0.06 0.00 0.00 0.00 0.00 17.79 17.93 1xsa h ALA 28 CO 0.00 0.29 -0.29 0.42 0.00 0.00 0.00 179.25 179.67 1xsa s ILE 29 N -3.99 5.19 0.04 0.00 -1.09 -1.26 0.19 121.20 120.28 1xsa s ILE 29 Ca -0.02 0.64 -0.00 0.00 -2.23 0.00 0.00 60.65 59.04 1xsa s ILE 29 Cb 0.12 -3.62 -0.03 0.00 -1.58 0.00 0.00 42.46 37.35 1xsa s ILE 29 CO 0.64 0.57 -0.03 -1.61 -1.23 0.00 0.00 174.94 173.27 1xsa s GLU 30 N -0.88 0.49 -0.05 2.79 2.02 -0.91 -4.53 118.70 117.64 1xsa s GLU 30 Ca 0.21 -0.94 0.00 0.00 0.02 0.00 0.00 54.97 54.26 1xsa s GLU 30 Cb -0.15 0.12 -0.03 0.00 0.10 0.00 0.00 34.13 34.16 1xsa s GLU 30 CO 0.10 -0.07 -0.02 -0.06 0.02 0.00 0.00 175.26 175.23 1xsa s PHE 31 N -2.71 3.06 -0.39 1.61 0.08 1.11 -2.15 117.98 118.59 1xsa s PHE 31 Ca -0.04 0.10 -0.11 0.00 0.12 0.00 0.00 56.93 57.01 1xsa s PHE 31 Cb -0.01 -1.72 0.05 0.00 -0.57 0.00 0.00 43.02 40.77 1xsa s PHE 31 CO -0.05 0.43 0.23 -1.17 -0.10 0.00 0.00 175.22 174.56 1xsa s LEU 32 N -1.13 4.91 0.34 -0.37 2.96 -0.81 -1.29 118.68 123.30 1xsa s LEU 32 Ca 0.15 -1.17 0.08 0.00 -0.22 0.00 0.00 54.13 52.97 1xsa s LEU 32 Cb -0.11 -2.02 -0.03 0.00 0.50 0.00 0.00 46.19 44.52 1xsa s LEU 32 CO 0.05 -0.45 0.23 -0.76 -1.32 0.00 0.00 176.35 174.11 1xsa s LEU 33 N 1.52 3.45 -0.03 -0.68 1.43 -1.16 -4.55 118.68 118.66 1xsa s LEU 33 Ca 0.02 -0.62 0.05 0.00 -1.03 0.00 0.00 54.13 52.55 1xsa s LEU 33 Cb -0.21 -2.01 -0.01 0.00 0.03 0.00 0.00 46.19 43.99 1xsa s LEU 33 CO 0.05 -0.34 -0.18 -0.76 0.23 0.00 0.00 176.35 175.36 1xsa s LEU 34 N -3.94 1.98 -0.40 1.79 1.43 0.06 -2.78 118.68 116.83 1xsa s LEU 34 Ca 0.40 -0.34 -0.14 0.00 -1.03 0.00 0.00 54.13 53.02 1xsa s LEU 34 Cb -0.04 -0.94 0.02 0.00 0.03 0.00 0.00 46.19 45.25 1xsa s LEU 34 CO 0.25 0.19 0.28 -1.58 0.23 0.00 0.00 176.35 175.71 1xsa s GLN 35 N -0.21 2.97 -0.08 1.70 0.74 -0.01 -1.53 119.66 123.25 1xsa s GLN 35 Ca 0.02 -1.01 -0.30 0.00 0.05 0.00 0.00 55.36 54.12 1xsa s GLN 35 Cb -0.09 -3.91 -0.04 0.00 1.10 0.00 0.00 33.01 30.07 1xsa s GLN 35 CO 0.01 -0.72 1.35 0.00 -0.55 0.00 0.00 175.29 175.38 1xsa s ALA 36 N 1.66 3.60 -1.38 1.58 0.00 -1.06 -3.13 121.76 123.02 1xsa s ALA 36 Ca 0.04 0.68 0.25 0.00 0.00 0.00 0.00 51.96 52.94 1xsa s ALA 36 Cb -0.19 -3.61 0.55 0.00 0.00 0.00 0.00 23.12 19.87 1xsa s ALA 36 CO 0.09 -1.06 1.44 0.45 0.00 0.00 0.00 175.76 176.69 1xsa n SER 37 N 6.07 0.83 -0.95 0.00 2.88 -1.26 -2.71 113.62 118.48 1xsa n SER 37 Ca 0.14 -0.63 0.11 0.00 -1.33 0.00 0.00 58.87 57.15 1xsa n SER 37 Cb 0.44 0.25 0.27 0.00 -0.75 0.00 0.00 64.21 64.42 1xsa n SER 37 CO 0.00 0.00 0.00 0.47 -1.23 0.00 0.00 175.04 174.28 1xsa n ASP 38 N -1.06 2.83 0.00 -3.46 8.00 -1.26 -4.88 116.55 116.73 1xsa n ASP 38 Ca 0.09 -1.92 0.00 0.00 0.71 0.00 0.00 54.79 53.67 1xsa n ASP 38 Cb 0.35 -0.24 0.00 0.00 -0.02 0.00 0.00 41.12 41.20 1xsa n ASP 38 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1xsa n GLY 39 N 1.37 3.05 1.19 0.44 0.00 -1.25 -5.00 105.19 105.00 1xsa n GLY 39 Ca 0.18 -0.25 0.12 0.00 0.00 0.00 0.00 46.02 46.08 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 0.57 -1.80 -0.61 -0.00 -1.26 -4.97 119.36 111.29 1xsa n ILE 40 Ca 0.00 -0.78 -0.01 0.00 -0.00 0.00 0.00 62.75 61.96 1xsa n ILE 40 Cb 0.00 0.91 0.00 0.00 -0.00 0.00 0.00 39.64 40.55 1xsa n ILE 40 CO 0.00 0.00 0.00 1.41 -0.00 0.00 0.00 176.55 177.96 1xsa n HIS 41 N 1.52 -0.53 -4.26 4.28 8.25 -1.10 -5.07 115.22 118.31 1xsa n HIS 41 Ca 0.20 0.20 -0.28 0.00 -0.26 0.00 0.00 57.72 57.58 1xsa n HIS 41 Cb 0.61 -2.19 -0.09 0.00 1.12 0.00 0.00 29.99 29.44 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 -3.02 2.68 -0.14 4.41 -3.43 -1.26 -4.85 115.29 109.68 1xsa s HIS 42 Ca 0.02 -0.20 -0.12 0.00 -0.80 0.00 0.00 55.06 53.96 1xsa s HIS 42 Cb -0.00 -1.34 -0.05 0.00 -1.43 0.00 0.00 32.58 29.76 1xsa s HIS 42 CO 0.14 0.48 0.24 -1.58 -2.00 0.00 0.00 174.74 172.02 1xsa s TRP 43 N -1.54 3.51 -0.16 0.38 0.52 -1.26 -2.56 118.94 117.83 1xsa s TRP 43 Ca 0.24 0.57 -0.30 0.00 0.02 0.00 0.00 56.10 56.63 1xsa s TRP 43 Cb -0.10 -2.22 0.12 0.00 -1.15 0.00 0.00 33.47 30.12 1xsa s TRP 43 CO 0.15 0.39 0.98 -0.08 0.02 0.00 0.00 176.95 178.41 1xsa s THR 44 N -0.00 0.00 0.95 2.01 -1.32 -0.58 -4.47 115.64 112.23 1xsa s THR 44 Ca 0.15 0.00 -0.10 0.00 -1.21 0.00 0.00 61.69 60.53 1xsa s THR 44 Cb -0.13 -1.00 0.17 0.00 -1.51 0.00 0.00 72.50 70.03 1xsa s THR 44 CO 0.04 0.00 1.13 -2.84 -2.21 0.00 0.00 174.62 170.74 1xsa s PRO 45 N -1.01 0.70 -0.75 7.08 0.02 -1.26 -0.76 135.00 139.02 1xsa s PRO 45 Ca -0.02 1.45 -0.26 0.00 0.02 0.00 0.00 61.00 62.19 1xsa s PRO 45 Cb -0.01 -1.70 -0.09 0.00 0.02 0.00 0.00 34.50 32.73 1xsa s PRO 45 CO 0.01 -2.81 2.22 -1.25 -0.33 0.00 0.00 177.00 174.84 1xsa s PRO 46 N -4.62 2.07 0.05 5.54 0.04 -1.26 -4.80 135.00 132.02 1xsa s PRO 46 Ca 0.67 0.45 0.05 0.00 0.04 0.00 0.00 61.00 62.21 1xsa s PRO 46 Cb -0.23 -4.78 -0.02 0.00 0.04 0.00 0.00 34.50 29.50 1xsa s PRO 46 CO 0.59 -3.75 -0.13 -1.59 0.04 0.00 0.00 177.00 172.15 1xsa s LYS 47 N 8.05 0.84 0.14 4.56 -2.85 -1.26 -3.10 119.74 126.11 1xsa s LYS 47 Ca 0.84 -0.83 -0.04 0.00 -1.00 0.00 0.00 55.97 54.94 1xsa s LYS 47 Cb -0.12 -0.83 -0.03 0.00 -2.06 0.00 0.00 37.83 34.80 1xsa s LYS 47 CO 0.10 0.19 0.13 0.20 0.10 0.00 0.00 175.35 176.08 1xsa s GLY 48 N -1.42 0.76 1.00 0.59 0.00 -1.02 -4.96 107.32 102.27 1xsa s GLY 48 Ca -0.01 -1.23 -0.13 0.00 0.00 0.00 0.00 44.72 43.35 1xsa s GLY 48 CO 0.02 -1.17 1.11 -1.58 0.00 0.00 0.00 173.10 171.48 1xsa s HIS 49 N -4.01 2.04 -0.09 1.90 2.46 -1.26 -2.19 115.29 114.14 1xsa s HIS 49 Ca 0.20 0.88 -0.17 0.00 0.47 0.00 0.00 55.06 56.44 1xsa s HIS 49 Cb 0.06 -3.34 -0.05 0.00 -0.13 0.00 0.00 32.58 29.13 1xsa s HIS 49 CO 0.00 -2.88 0.44 0.54 -2.47 0.00 0.00 174.74 170.37 1xsa s VAL 50 N -3.07 5.15 0.57 0.89 0.11 -1.19 -4.81 120.40 118.06 1xsa s VAL 50 Ca 0.66 0.88 -0.09 0.00 -2.93 0.00 0.00 61.98 60.50 1xsa s VAL 50 Cb -0.17 -3.77 -0.04 0.00 -1.53 0.00 0.00 36.38 30.87 1xsa s VAL 50 CO 0.56 0.40 0.95 -1.61 -3.33 0.00 0.00 175.10 172.07 1xsa s GLU 51 N 0.18 3.60 0.00 1.54 2.02 -1.26 -4.58 118.70 120.19 1xsa s GLU 51 Ca 0.24 0.59 0.02 0.00 0.02 0.00 0.00 54.97 55.84 1xsa s GLU 51 Cb -0.15 -2.17 0.12 0.00 0.10 0.00 0.00 34.13 32.02 1xsa s GLU 51 CO 0.10 -0.45 0.42 -0.35 0.02 0.00 0.00 175.26 175.01 1xsa n PRO 52 N -2.55 0.26 -2.75 0.39 -0.04 -1.26 -2.31 135.00 126.74 1xsa n PRO 52 Ca 0.04 0.00 -0.04 0.00 -0.04 0.00 0.00 63.50 63.46 1xsa n PRO 52 Cb 0.54 -1.12 0.05 0.00 -0.04 0.00 0.00 33.50 32.94 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 -0.29 1.67 0.00 0.55 0.00 -1.26 -5.10 105.19 100.75 1xsa n GLY 53 Ca 0.01 -1.00 0.00 0.00 0.00 0.00 0.00 46.02 45.04 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 -0.48 0.45 -4.48 1.61 -0.58 -0.98 -5.14 120.64 111.04 1xsa n GLU 54 Ca 0.05 0.00 -0.25 0.00 -0.42 0.00 0.00 57.16 56.54 1xsa n GLU 54 Cb 0.82 0.00 -0.08 0.00 -0.57 0.00 0.00 31.44 31.61 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 0.00 2.64 -0.01 1.62 3.68 -1.26 -4.94 116.67 118.40 1xsa s ASP 55 Ca 0.00 -1.73 -0.07 0.00 2.13 0.00 0.00 52.55 52.88 1xsa s ASP 55 Cb 0.00 0.58 -0.04 0.00 -1.45 0.00 0.00 42.92 42.01 1xsa s ASP 55 CO 0.00 -0.99 0.53 0.44 0.13 0.00 0.00 175.17 175.27 1xsa h ASP 56 N 1.82 -0.22 -0.50 -0.34 3.45 -1.98 -1.82 116.42 116.83 1xsa h ASP 56 Ca -0.32 0.01 -0.11 0.00 0.43 0.00 0.00 57.03 57.03 1xsa h ASP 56 Cb 1.27 0.06 -0.02 0.00 -0.56 0.00 0.00 39.33 40.08 1xsa h ASP 56 CO 0.51 -0.03 -0.12 0.25 -1.57 0.00 0.00 179.24 178.28 1xsa h LEU 57 N -0.52 0.97 -1.40 1.55 5.85 -1.97 -1.72 115.31 118.07 1xsa h LEU 57 Ca -0.03 -0.36 0.12 0.00 0.84 0.00 0.00 57.88 58.45 1xsa h LEU 57 Cb 0.20 -0.26 -0.06 0.00 0.37 0.00 0.00 40.66 40.91 1xsa h LEU 57 CO 0.04 1.11 0.52 -0.33 -0.34 0.00 0.00 178.44 179.44 1xsa h GLU 58 N 0.82 0.61 -0.30 1.25 4.39 -1.98 0.88 114.58 120.25 1xsa h GLU 58 Ca 0.13 -0.04 -0.04 0.00 0.34 0.00 0.00 59.36 59.75 1xsa h GLU 58 Cb 0.68 -0.14 -0.01 0.00 -0.10 0.00 0.00 28.75 29.18 1xsa h GLU 58 CO 0.05 0.41 0.03 1.15 -1.16 0.00 0.00 179.01 179.49 1xsa h THR 59 N 0.63 1.24 -0.44 1.13 2.02 -0.63 0.88 112.91 117.75 1xsa h THR 59 Ca 0.38 -0.85 -0.01 0.00 0.77 0.00 0.00 66.41 66.70 1xsa h THR 59 Cb 0.61 1.21 -0.02 0.00 -1.74 0.00 0.00 68.15 68.21 1xsa h THR 59 CO -0.15 0.28 0.23 0.00 0.37 0.00 0.00 175.52 176.25 1xsa h ALA 60 N 0.87 0.56 -0.76 6.16 0.00 0.27 0.57 119.26 126.92 1xsa h ALA 60 Ca 0.09 -0.10 -0.00 0.00 0.00 0.00 0.00 54.91 54.90 1xsa h ALA 60 Cb 0.37 -0.17 -0.04 0.00 0.00 0.00 0.00 17.79 17.95 1xsa h ALA 60 CO 0.01 0.10 0.46 -0.07 0.00 0.00 0.00 179.25 179.75 1xsa h LEU 61 N 0.57 0.91 -0.04 0.00 3.38 0.93 1.45 115.31 122.51 1xsa h LEU 61 Ca 0.15 -0.05 -0.00 0.00 0.09 0.00 0.00 57.88 58.07 1xsa h LEU 61 Cb 0.08 -0.23 -0.00 0.00 0.09 0.00 0.00 40.66 40.60 1xsa h LEU 61 CO -0.02 0.70 0.01 -0.09 0.09 0.00 0.00 178.44 179.13 1xsa h ARG 62 N 1.05 0.06 -0.27 1.13 2.43 0.23 -2.04 114.38 116.96 1xsa h ARG 62 Ca 0.27 -0.01 -0.13 0.00 -0.81 0.00 0.00 59.98 59.30 1xsa h ARG 62 Cb -0.05 -0.01 -0.01 0.00 -0.42 0.00 0.00 29.97 29.49 1xsa h ARG 62 CO -0.05 0.23 -0.38 0.00 -1.51 0.00 0.00 179.97 178.26 1xsa h ALA 63 N 0.82 0.82 -0.78 2.80 0.00 0.76 0.81 119.26 124.50 1xsa h ALA 63 Ca 0.01 -0.43 0.13 0.00 0.00 0.00 0.00 54.91 54.62 1xsa h ALA 63 Cb 0.20 -0.11 -0.09 0.00 0.00 0.00 0.00 17.79 17.79 1xsa h ALA 63 CO -0.00 0.65 0.37 1.15 0.00 0.00 0.00 179.25 181.41 1xsa h THR 64 N 0.52 0.73 0.10 0.00 2.02 0.22 1.37 112.91 117.87 1xsa h THR 64 Ca 0.05 -0.19 -0.01 0.00 0.77 0.00 0.00 66.41 67.03 1xsa h THR 64 Cb 0.89 0.13 0.00 0.00 -1.74 0.00 0.00 68.15 67.43 1xsa h THR 64 CO 0.08 0.10 -0.05 -0.61 0.37 0.00 0.00 175.52 175.41 1xsa h GLN 65 N 0.55 -0.13 -0.47 6.66 4.15 -0.55 -2.57 115.11 122.74 1xsa h GLN 65 Ca 0.42 0.01 -0.05 0.00 0.77 0.00 0.00 58.65 59.80 1xsa h GLN 65 Cb 0.58 0.03 -0.02 0.00 0.21 0.00 0.00 27.48 28.28 1xsa h GLN 65 CO -0.36 0.20 0.12 1.49 -1.93 0.00 0.00 178.83 178.36 1xsa h GLU 66 N -0.98 0.76 -0.18 1.69 4.81 -0.53 3.41 114.58 123.55 1xsa h GLU 66 Ca -0.01 -0.18 -0.20 0.00 -0.13 0.00 0.00 59.36 58.83 1xsa h GLU 66 Cb 0.40 -0.10 0.00 0.00 0.63 0.00 0.00 28.75 29.68 1xsa h GLU 66 CO 0.02 0.74 -0.70 0.93 -0.73 0.00 0.00 179.01 179.28 1xsa h GLU 67 N 0.64 0.74 0.00 1.92 4.39 0.17 -3.00 114.58 119.44 1xsa h GLU 67 Ca 0.15 -0.56 -0.10 0.00 0.34 0.00 0.00 59.36 59.19 1xsa h GLU 67 Cb 0.32 0.10 -0.02 0.00 -0.10 0.00 0.00 28.75 29.05 1xsa h GLU 67 CO 0.00 1.18 -1.44 0.00 -1.16 0.00 0.00 179.01 177.58 1xsa n ALA 68 N -2.58 1.93 0.00 3.43 0.00 -1.08 -4.38 120.51 117.84 1xsa n ALA 68 Ca -0.06 -0.39 0.00 0.00 0.00 0.00 0.00 53.44 52.99 1xsa n ALA 68 Cb 0.70 0.02 0.00 0.00 0.00 0.00 0.00 19.45 20.17 1xsa n ALA 68 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1xsa n GLY 69 N 2.46 0.88 3.65 0.00 0.00 1.13 0.37 105.19 113.67 1xsa n GLY 69 Ca -0.09 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.55 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 5.23 0.48 -0.61 1.01 -0.99 -4.23 121.20 120.09 1xsa s ILE 70 Ca 0.00 0.53 -0.05 0.00 0.00 0.00 0.00 60.65 61.13 1xsa s ILE 70 Cb 0.00 -3.66 -0.03 0.00 0.01 0.00 0.00 42.46 38.78 1xsa s ILE 70 CO 0.00 0.24 0.78 -1.83 0.00 0.00 0.00 174.94 174.14 1xsa s GLU 71 N 1.49 3.46 0.53 2.79 -1.05 -1.26 -1.57 118.70 123.08 1xsa s GLU 71 Ca 0.15 0.12 0.29 0.00 -0.15 0.00 0.00 54.97 55.38 1xsa s GLU 71 Cb -0.15 -2.39 1.49 0.00 -0.44 0.00 0.00 34.13 32.64 1xsa s GLU 71 CO 0.08 -0.24 2.07 0.00 0.95 0.00 0.00 175.26 178.12 1xsa h ALA 72 N 0.22 1.21 -0.73 -0.84 0.00 -1.87 -2.44 119.26 114.81 1xsa h ALA 72 Ca -0.47 -0.10 0.14 0.00 0.00 0.00 0.00 54.91 54.49 1xsa h ALA 72 Cb 1.21 -0.02 -0.05 0.00 0.00 0.00 0.00 17.79 18.94 1xsa h ALA 72 CO 0.61 0.13 0.49 0.78 0.00 0.00 0.00 179.25 181.26 1xsa h GLY 73 N 0.99 0.67 -2.02 0.00 0.00 -2.00 0.21 103.07 100.92 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 0.06 0.00 0.61 0.00 0.00 0.00 176.54 177.23 1xsa n GLN 74 N -4.47 2.37 -4.48 4.80 10.64 -0.93 -4.92 117.38 120.39 1xsa n GLN 74 Ca 0.14 -2.03 -0.30 0.00 -1.83 0.00 0.00 57.00 52.98 1xsa n GLN 74 Cb 0.51 -1.48 -0.12 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 -1.83 2.67 -0.14 2.61 1.43 0.75 -1.78 118.68 122.41 1xsa s LEU 75 Ca 0.32 -0.48 0.02 0.00 -1.03 0.00 0.00 54.13 52.96 1xsa s LEU 75 Cb 0.21 -1.55 0.01 0.00 0.03 0.00 0.00 46.19 44.89 1xsa s LEU 75 CO 0.31 0.22 -0.21 0.28 0.23 0.00 0.00 176.35 177.18 1xsa s THR 76 N -1.03 1.96 -0.50 5.49 -1.32 -0.84 -4.82 115.64 114.58 1xsa s THR 76 Ca 0.16 -0.92 -0.28 0.00 -1.21 0.00 0.00 61.69 59.44 1xsa s THR 76 Cb -0.11 -1.74 0.03 0.00 -1.51 0.00 0.00 72.50 69.17 1xsa s THR 76 CO 0.08 0.53 1.12 -0.63 -2.21 0.00 0.00 174.62 173.51 1xsa s ILE 77 N 0.89 4.19 0.54 5.08 -1.09 -1.26 -2.14 121.20 127.41 1xsa s ILE 77 Ca -0.06 1.08 0.20 0.00 -2.23 0.00 0.00 60.65 59.64 1xsa s ILE 77 Cb -0.15 -4.61 0.29 0.00 -1.58 0.00 0.00 42.46 36.41 1xsa s ILE 77 CO -0.03 -1.07 2.18 0.40 -1.23 0.00 0.00 174.94 175.19 1xsa h ILE 78 N 6.20 0.87 0.00 2.92 5.03 -1.61 -3.46 117.51 127.46 1xsa h ILE 78 Ca -0.24 0.00 0.00 0.00 -0.12 0.00 0.00 64.86 64.50 1xsa h ILE 78 Cb 1.06 1.00 0.00 0.00 -3.03 0.00 0.00 36.82 35.85 1xsa h ILE 78 CO 1.13 0.00 0.00 -0.62 -0.68 0.00 0.00 178.15 177.98 1xsa n GLU 79 N -4.35 0.00 0.00 2.37 1.02 -1.23 -4.71 120.64 113.74 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 0.10 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 31.52 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 3.50 0.62 0.00 -1.26 -4.46 105.19 103.59 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 -0.25 1.61 2.19 -1.26 -5.04 117.98 118.36 1xsa s PHE 81 Ca 0.00 -0.22 -0.04 0.00 0.33 0.00 0.00 56.93 57.00 1xsa s PHE 81 Cb 0.00 -2.28 0.14 0.00 -1.31 0.00 0.00 43.02 39.57 1xsa s PHE 81 CO 0.00 -0.27 0.47 0.21 1.83 0.00 0.00 175.22 177.46 1xsa s LYS 82 N 1.60 0.42 0.20 10.12 2.36 -1.26 -3.85 119.74 129.32 1xsa s LYS 82 Ca 0.06 0.84 -0.07 0.00 -2.55 0.00 0.00 55.97 54.25 1xsa s LYS 82 Cb -0.15 0.07 -0.02 0.00 -1.05 0.00 0.00 37.83 36.68 1xsa s LYS 82 CO 0.06 -0.52 0.27 1.03 1.55 0.00 0.00 175.35 177.74 1xsa s ARG 83 N 2.67 1.27 -0.56 4.03 1.81 -1.25 -5.02 118.95 121.90 1xsa s ARG 83 Ca 0.10 -1.37 -0.24 0.00 -1.72 0.00 0.00 55.73 52.50 1xsa s ARG 83 Cb -0.14 0.36 0.04 0.00 -0.45 0.00 0.00 34.95 34.76 1xsa s ARG 83 CO -0.17 -0.46 0.94 -1.21 -0.68 0.00 0.00 175.30 173.72 1xsa s GLU 84 N -4.05 3.31 0.03 3.54 8.01 -1.26 -2.50 118.70 125.78 1xsa s GLU 84 Ca 0.27 -0.32 -0.30 0.00 0.01 0.00 0.00 54.97 54.62 1xsa s GLU 84 Cb 0.04 -4.07 -0.05 0.00 -4.31 0.00 0.00 34.13 25.73 1xsa s GLU 84 CO 0.07 -1.51 1.27 -1.17 0.01 0.00 0.00 175.26 173.93 1xsa s LEU 85 N 3.94 4.34 -0.07 1.80 2.96 7.73 -4.64 118.68 134.75 1xsa s LEU 85 Ca 0.29 2.04 0.02 0.00 -0.22 0.00 0.00 54.13 56.26 1xsa s LEU 85 Cb -0.13 -3.57 0.01 0.00 0.50 0.00 0.00 46.19 43.00 1xsa s LEU 85 CO 0.18 -0.57 -0.12 0.20 -1.32 0.00 0.00 176.35 174.73 1xsa s ASN 86 N 1.31 1.82 0.18 3.68 0.02 -1.26 0.28 114.94 120.97 1xsa s ASN 86 Ca 0.60 -0.30 -0.09 0.00 -1.02 0.00 0.00 52.86 52.05 1xsa s ASN 86 Cb -0.30 -0.83 -0.01 0.00 0.02 0.00 0.00 41.25 40.13 1xsa s ASN 86 CO 0.27 0.01 0.31 -0.72 0.02 0.00 0.00 177.10 177.00 1xsa s TYR 87 N 0.79 0.43 -0.78 2.20 1.13 -1.20 -4.86 117.35 115.07 1xsa s TYR 87 Ca -0.12 -0.78 0.11 0.00 -1.41 0.00 0.00 57.07 54.87 1xsa s TYR 87 Cb -0.15 -0.04 -0.06 0.00 -1.10 0.00 0.00 41.96 40.61 1xsa s TYR 87 CO 0.02 -0.77 0.57 1.33 -2.51 0.00 0.00 175.55 174.20 1xsa n VAL 88 N -0.25 0.00 0.00 -3.49 0.24 -1.26 -2.06 118.33 111.51 1xsa n VAL 88 Ca -0.06 -0.31 0.00 0.00 -2.04 0.00 0.00 64.34 61.93 1xsa n VAL 88 Cb 0.63 1.07 0.00 0.00 -1.47 0.00 0.00 33.84 34.07 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 -0.74 0.00 -0.24 2.33 0.00 -1.26 0.29 120.51 120.88 1xsa n ALA 89 Ca 0.03 0.00 -0.07 0.00 0.00 0.00 0.00 53.44 53.41 1xsa n ALA 89 Cb 0.21 0.00 0.04 0.00 0.00 0.00 0.00 19.45 19.70 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 1.02 0.00 0.00 3.08 -2.06 -3.45 114.38 112.97 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 -0.16 0.00 0.00 0.08 0.00 0.00 29.97 29.89 1xsa h ARG 90 CO 0.00 0.85 0.00 -1.71 -1.07 0.00 0.00 179.97 178.04 1xsa n ASN 91 N -4.38 0.00 -4.49 7.04 5.15 0.83 -5.12 115.26 114.29 1xsa n ASN 91 Ca 0.05 0.00 -0.41 0.00 -0.60 0.00 0.00 54.58 53.62 1xsa n ASN 91 Cb 0.18 0.00 -0.10 0.00 -0.53 0.00 0.00 39.78 39.33 1xsa n ASN 91 CO 0.00 0.00 0.00 -0.75 1.40 0.00 0.00 177.26 177.91 1xsa s LYS 92 N 0.00 3.28 -0.02 1.20 2.47 -0.89 -4.90 119.74 120.88 1xsa s LYS 92 Ca 0.00 -0.80 -0.30 0.00 -1.56 0.00 0.00 55.97 53.31 1xsa s LYS 92 Cb 0.00 -3.85 -0.05 0.00 -1.46 0.00 0.00 37.83 32.47 1xsa s LYS 92 CO 0.00 -0.56 1.47 -1.25 0.16 0.00 0.00 175.35 175.17 1xsa s PRO 93 N 1.69 4.25 0.06 4.03 0.04 -1.26 -4.27 135.00 139.54 1xsa s PRO 93 Ca 0.05 2.03 0.04 0.00 0.04 0.00 0.00 61.00 63.16 1xsa s PRO 93 Cb -0.18 -3.67 -0.03 0.00 0.04 0.00 0.00 34.50 30.66 1xsa s PRO 93 CO 0.10 -0.66 -0.11 0.15 0.04 0.00 0.00 177.00 176.52 1xsa s LYS 94 N 2.85 0.71 0.20 4.56 1.02 -0.88 -4.98 119.74 123.22 1xsa s LYS 94 Ca 0.66 -0.90 -0.25 0.00 0.02 0.00 0.00 55.97 55.50 1xsa s LYS 94 Cb -0.32 -0.59 -0.08 0.00 -0.52 0.00 0.00 37.83 36.32 1xsa s LYS 94 CO 0.27 0.12 0.79 0.99 -0.92 0.00 0.00 175.35 176.60 1xsa s THR 95 N -1.45 4.37 -0.02 2.17 2.01 -0.96 -3.23 115.64 118.52 1xsa s THR 95 Ca -0.04 1.67 -0.01 0.00 0.31 0.00 0.00 61.69 63.62 1xsa s THR 95 Cb -0.09 -4.09 0.02 0.00 0.01 0.00 0.00 72.50 68.35 1xsa s THR 95 CO 0.01 0.43 0.05 -0.69 -0.69 0.00 0.00 174.62 173.73 1xsa s VAL 96 N -1.26 -0.04 -0.16 3.82 1.01 0.79 0.15 120.40 124.71 1xsa s VAL 96 Ca 0.39 0.13 -0.05 0.00 0.00 0.00 0.00 61.98 62.45 1xsa s VAL 96 Cb -0.22 -0.09 -0.03 0.00 0.00 0.00 0.00 36.38 36.04 1xsa s VAL 96 CO 0.25 0.05 0.01 -0.63 0.00 0.00 0.00 175.10 174.79 1xsa s ILE 97 N 0.70 4.30 -0.17 2.22 1.01 0.86 1.07 121.20 131.19 1xsa s ILE 97 Ca -0.06 -0.21 -0.01 0.00 0.00 0.00 0.00 60.65 60.37 1xsa s ILE 97 Cb -0.08 -2.90 -0.00 0.00 0.01 0.00 0.00 42.46 39.48 1xsa s ILE 97 CO -0.02 0.48 -0.12 -0.31 0.00 0.00 0.00 174.94 174.97 1xsa s TYR 98 N 0.31 2.85 0.22 3.97 1.51 -1.04 0.29 117.35 125.46 1xsa s TYR 98 Ca -0.00 -0.97 0.08 0.00 -1.01 0.00 0.00 57.07 55.17 1xsa s TYR 98 Cb -0.13 -1.95 -0.04 0.00 -0.11 0.00 0.00 41.96 39.73 1xsa s TYR 98 CO 0.02 -0.46 0.01 -1.58 -1.11 0.00 0.00 175.55 172.42 1xsa s TRP 99 N 0.95 2.78 -0.11 2.71 0.51 -0.70 -3.93 118.94 121.14 1xsa s TRP 99 Ca -0.02 -0.18 -0.22 0.00 -2.12 0.00 0.00 56.10 53.55 1xsa s TRP 99 Cb -0.15 -1.28 -0.03 0.00 -0.81 0.00 0.00 33.47 31.20 1xsa s TRP 99 CO -0.01 0.57 0.67 -0.51 -0.51 0.00 0.00 176.95 177.15 1xsa s LEU 100 N -3.35 4.26 0.02 2.99 1.43 -1.25 0.38 118.68 123.16 1xsa s LEU 100 Ca 0.29 1.07 0.02 0.00 -1.03 0.00 0.00 54.13 54.48 1xsa s LEU 100 Cb -0.08 -3.01 -0.01 0.00 0.03 0.00 0.00 46.19 43.12 1xsa s LEU 100 CO 0.19 -0.16 -0.07 0.00 0.23 0.00 0.00 176.35 176.55 1xsa s ALA 101 N 1.12 0.53 -0.06 4.21 0.00 -0.41 -1.45 121.76 125.69 1xsa s ALA 101 Ca 0.34 -0.46 0.05 0.00 0.00 0.00 0.00 51.96 51.89 1xsa s ALA 101 Cb -0.17 -0.06 -0.00 0.00 0.00 0.00 0.00 23.12 22.89 1xsa s ALA 101 CO 0.15 0.06 -0.21 -2.00 0.00 0.00 0.00 175.76 173.77 1xsa s GLU 102 N -0.73 2.31 -0.25 0.00 2.12 -0.91 -1.62 118.70 119.62 1xsa s GLU 102 Ca -0.03 -0.75 -0.22 0.00 0.36 0.00 0.00 54.97 54.34 1xsa s GLU 102 Cb -0.05 -1.91 -0.01 0.00 0.26 0.00 0.00 34.13 32.41 1xsa s GLU 102 CO 0.00 0.26 0.69 0.14 -0.54 0.00 0.00 175.26 175.81 1xsa s VAL 103 N 0.10 4.94 -1.24 3.70 -7.23 -1.13 -1.98 120.40 117.55 1xsa s VAL 103 Ca -0.08 1.27 0.19 0.00 -1.81 0.00 0.00 61.98 61.55 1xsa s VAL 103 Cb -0.14 -3.99 0.25 0.00 0.56 0.00 0.00 36.38 33.06 1xsa s VAL 103 CO 0.04 0.00 1.59 2.29 -0.31 0.00 0.00 175.10 178.72 1xsa n LYS 104 N 5.77 0.15 -3.52 4.82 2.85 -0.73 -4.27 118.16 123.23 1xsa n LYS 104 Ca 0.01 0.14 -0.42 0.00 -1.05 0.00 0.00 58.31 57.00 1xsa n LYS 104 Cb 0.48 -1.50 -0.08 0.00 -0.65 0.00 0.00 35.03 33.28 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 -2.76 5.77 0.55 -5.58 1.01 -1.26 -4.91 116.67 109.49 1xsa s ASP 105 Ca 0.14 -1.84 0.24 0.00 0.71 0.00 0.00 52.55 51.79 1xsa s ASP 105 Cb 0.13 -2.04 1.45 0.00 1.01 0.00 0.00 42.92 43.46 1xsa s ASP 105 CO 0.31 -0.70 2.08 0.22 0.21 0.00 0.00 175.17 177.29 1xsa h TYR 106 N 8.52 0.00 -0.50 4.23 5.03 -1.97 0.22 116.97 132.49 1xsa h TYR 106 Ca -0.23 0.00 -0.03 0.00 2.58 0.00 0.00 58.73 61.05 1xsa h TYR 106 Cb 1.08 0.00 -0.02 0.00 1.55 0.00 0.00 36.73 39.34 1xsa h TYR 106 CO 0.65 0.00 0.03 -0.40 -1.32 0.00 0.00 178.16 177.12 1xsa n ASP 107 N -4.24 5.00 -4.33 -2.11 5.68 -1.26 -5.02 116.55 110.27 1xsa n ASP 107 Ca 0.03 -3.02 -0.41 0.00 -0.50 0.00 0.00 54.79 50.89 1xsa n ASP 107 Cb 0.36 -0.65 0.00 0.00 -1.14 0.00 0.00 41.12 39.69 1xsa n ASP 107 CO 0.00 0.00 0.00 0.55 -1.33 0.00 0.00 177.20 176.42 1xsa n VAL 108 N 0.13 0.89 -3.22 2.12 3.14 0.76 -4.84 118.33 117.31 1xsa n VAL 108 Ca 0.28 -0.50 -0.44 0.00 -2.96 0.00 0.00 64.34 60.72 1xsa n VAL 108 Cb 1.13 -0.13 -0.07 0.00 -1.06 0.00 0.00 33.84 33.71 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 -1.16 3.12 -0.85 1.45 2.56 -1.26 -4.99 118.70 117.57 1xsa s GLU 109 Ca 0.60 -0.85 -0.25 0.00 0.00 0.00 0.00 54.97 54.47 1xsa s GLU 109 Cb -0.61 -4.05 0.00 0.00 2.00 0.00 0.00 34.13 31.46 1xsa s GLU 109 CO 0.62 -1.08 1.67 0.42 -0.56 0.00 0.00 175.26 176.32 1xsa s ILE 110 N 2.41 3.62 -0.30 -3.70 -1.09 -1.26 -4.57 121.20 116.30 1xsa s ILE 110 Ca 0.14 -0.24 -0.24 0.00 -2.23 0.00 0.00 60.65 58.08 1xsa s ILE 110 Cb -0.19 -4.46 0.00 0.00 -1.58 0.00 0.00 42.46 36.23 1xsa s ILE 110 CO 0.13 -1.39 0.80 -0.13 -1.23 0.00 0.00 174.94 173.11 1xsa s ARG 111 N 6.20 3.97 -0.50 2.79 0.52 1.17 -4.79 118.95 128.31 1xsa s ARG 111 Ca 0.56 0.62 -0.18 0.00 -0.52 0.00 0.00 55.73 56.21 1xsa s ARG 111 Cb -0.06 -3.72 0.06 0.00 0.52 0.00 0.00 34.95 31.75 1xsa s ARG 111 CO 0.03 -0.68 0.57 -0.51 0.02 0.00 0.00 175.30 174.74 1xsa s LEU 112 N 2.97 5.16 1.00 2.53 1.43 -1.17 0.25 118.68 130.85 1xsa s LEU 112 Ca 0.33 -1.05 -0.13 0.00 -1.03 0.00 0.00 54.13 52.24 1xsa s LEU 112 Cb -0.14 -2.37 0.19 0.00 0.03 0.00 0.00 46.19 43.89 1xsa s LEU 112 CO 0.12 -0.84 1.12 -0.44 0.23 0.00 0.00 176.35 176.54 1xsa s SER 113 N 2.73 2.65 -0.95 2.29 0.01 -1.13 -4.70 113.70 114.60 1xsa s SER 113 Ca 0.12 0.98 -0.24 0.00 1.31 0.00 0.00 55.95 58.12 1xsa s SER 113 Cb -0.21 -1.53 -0.24 0.00 0.21 0.00 0.00 66.02 64.25 1xsa s SER 113 CO 0.10 -3.09 2.50 1.57 0.41 0.00 0.00 173.24 174.74 1xsa n HIS 114 N -4.12 0.49 0.00 2.43 -0.00 -1.26 -2.86 115.22 109.90 1xsa n HIS 114 Ca 0.07 0.23 0.00 0.00 0.46 0.00 0.00 57.72 58.48 1xsa n HIS 114 Cb 0.58 -1.86 0.00 0.00 -0.12 0.00 0.00 29.99 28.59 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 7.68 0.00 -4.69 1.57 2.13 -1.26 -5.07 120.64 121.00 1xsa n GLU 115 Ca 0.63 0.00 -0.31 0.00 0.66 0.00 0.00 57.16 58.15 1xsa n GLU 115 Cb 0.12 0.00 -0.13 0.00 0.27 0.00 0.00 31.44 31.70 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 2.55 -0.10 4.31 3.76 -1.14 -4.10 115.29 120.58 1xsa s HIS 116 Ca 0.00 -0.26 0.14 0.00 -0.15 0.00 0.00 55.06 54.79 1xsa s HIS 116 Cb 0.00 -1.47 0.27 0.00 1.11 0.00 0.00 32.58 32.49 1xsa s HIS 116 CO 0.00 0.24 1.13 0.94 -0.85 0.00 0.00 174.74 176.20 1xsa n GLN 117 N 1.61 0.83 -3.66 1.40 7.27 -1.19 -4.55 117.38 119.10 1xsa n GLN 117 Ca -0.16 -2.27 -0.10 0.00 0.07 0.00 0.00 57.00 54.54 1xsa n GLN 117 Cb 0.52 -1.04 -0.08 0.00 2.41 0.00 0.00 30.24 32.05 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 -1.79 -1.62 -0.18 1.69 0.00 -1.20 -4.94 121.76 113.71 1xsa s ALA 118 Ca 0.26 2.05 -0.12 0.00 0.00 0.00 0.00 51.96 54.14 1xsa s ALA 118 Cb 0.25 -1.21 0.05 0.00 0.00 0.00 0.00 23.12 22.22 1xsa s ALA 118 CO -0.03 -0.33 0.45 1.52 0.00 0.00 0.00 175.76 177.36 1xsa s TYR 119 N 1.16 -0.59 0.05 0.00 1.13 -1.26 -0.83 117.35 117.01 1xsa s TYR 119 Ca -0.07 1.32 0.01 0.00 -1.41 0.00 0.00 57.07 56.92 1xsa s TYR 119 Cb -0.05 0.25 -0.03 0.00 -1.10 0.00 0.00 41.96 41.03 1xsa s TYR 119 CO -0.12 -0.31 -0.05 1.03 -2.51 0.00 0.00 175.55 173.58 1xsa s ARG 120 N 0.94 0.52 -0.41 -3.49 0.52 -1.12 -4.99 118.95 110.93 1xsa s ARG 120 Ca -0.06 -0.88 -0.10 0.00 -0.52 0.00 0.00 55.73 54.17 1xsa s ARG 120 Cb -0.06 -0.08 0.06 0.00 0.52 0.00 0.00 34.95 35.40 1xsa s ARG 120 CO -0.08 -0.02 0.26 -1.58 0.02 0.00 0.00 175.30 173.90 1xsa s TRP 121 N -2.16 3.29 0.39 -0.53 0.52 -1.26 -3.00 118.94 116.19 1xsa s TRP 121 Ca -0.06 -1.28 0.04 0.00 0.02 0.00 0.00 56.10 54.82 1xsa s TRP 121 Cb -0.05 -2.81 -0.04 0.00 -1.15 0.00 0.00 33.47 29.42 1xsa s TRP 121 CO -0.02 -0.78 0.08 -0.51 0.02 0.00 0.00 176.95 175.74 1xsa s LEU 122 N 1.49 2.13 0.88 2.99 1.43 -0.41 -4.85 118.68 122.34 1xsa s LEU 122 Ca 0.03 -1.55 -0.10 0.00 -1.03 0.00 0.00 54.13 51.48 1xsa s LEU 122 Cb -0.22 -0.31 0.18 0.00 0.03 0.00 0.00 46.19 45.87 1xsa s LEU 122 CO 0.04 -0.79 1.20 -0.83 0.23 0.00 0.00 176.35 176.21 1xsa s GLY 123 N -3.60 1.78 0.16 -3.19 0.00 -1.26 0.36 107.32 101.57 1xsa s GLY 123 Ca 0.27 -1.48 -0.16 0.00 0.00 0.00 0.00 44.72 43.34 1xsa s GLY 123 CO 0.14 -0.77 1.71 -2.00 0.00 0.00 0.00 173.10 172.17 1xsa h LEU 124 N -1.24 -0.12 0.43 0.66 5.85 -1.92 0.53 115.31 119.50 1xsa h LEU 124 Ca -0.41 0.08 -0.02 0.00 0.84 0.00 0.00 57.88 58.38 1xsa h LEU 124 Cb 1.24 0.14 -0.00 0.00 0.37 0.00 0.00 40.66 42.40 1xsa h LEU 124 CO 0.37 -0.02 -0.26 -0.08 -0.34 0.00 0.00 178.44 178.10 1xsa h GLU 125 N 0.12 -0.63 -0.26 1.25 4.81 -1.98 0.62 114.58 118.51 1xsa h GLU 125 Ca 0.18 0.04 -0.03 0.00 -0.13 0.00 0.00 59.36 59.42 1xsa h GLU 125 Cb 0.24 0.14 -0.01 0.00 0.63 0.00 0.00 28.75 29.75 1xsa h GLU 125 CO -0.29 -0.42 0.02 1.49 -0.73 0.00 0.00 179.01 179.08 1xsa h GLU 126 N -0.66 0.38 -0.08 1.92 4.81 -1.86 -0.68 114.58 118.41 1xsa h GLU 126 Ca -0.05 -0.06 -0.11 0.00 -0.13 0.00 0.00 59.36 59.01 1xsa h GLU 126 Cb 0.54 -0.06 -0.01 0.00 0.63 0.00 0.00 28.75 29.84 1xsa h GLU 126 CO 0.05 0.39 -0.45 0.00 -0.73 0.00 0.00 179.01 178.28 1xsa h ALA 127 N 1.66 1.10 -0.38 2.92 0.00 0.71 -2.87 119.26 122.40 1xsa h ALA 127 Ca 0.09 -0.43 -0.12 0.00 0.00 0.00 0.00 54.91 54.44 1xsa h ALA 127 Cb 0.22 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 17.92 1xsa h ALA 127 CO 0.00 0.61 -0.25 0.00 0.00 0.00 0.00 179.25 179.61 1xsa h GLN 129 N 0.63 0.50 -0.19 0.00 -0.00 -1.32 0.43 115.11 115.16 1xsa h GLN 129 Ca 0.08 -0.12 -0.02 0.00 -0.00 0.00 0.00 58.65 58.58 1xsa h GLN 129 Cb 0.82 -0.07 -0.01 0.00 -0.00 0.00 0.00 27.48 28.23 1xsa h GLN 129 CO 0.07 0.57 0.04 -0.07 -0.00 0.00 0.00 178.83 179.44 1xsa h LEU 130 N 0.35 0.30 -0.54 0.06 3.38 -1.48 -2.98 115.31 114.39 1xsa h LEU 130 Ca 0.10 -0.25 -0.07 0.00 0.09 0.00 0.00 57.88 57.75 1xsa h LEU 130 Cb 0.30 -0.08 -0.02 0.00 0.09 0.00 0.00 40.66 40.95 1xsa h LEU 130 CO 0.00 0.47 0.06 0.00 0.09 0.00 0.00 178.44 179.06 1xsa h ALA 131 N 0.84 0.72 0.00 1.53 0.00 -1.00 -3.36 119.26 117.99 1xsa h ALA 131 Ca 0.06 -0.26 0.00 0.00 0.00 0.00 0.00 54.91 54.71 1xsa h ALA 131 Cb 0.30 -0.20 0.00 0.00 0.00 0.00 0.00 17.79 17.89 1xsa h ALA 131 CO 0.00 0.49 0.00 0.00 0.00 0.00 0.00 179.25 179.75 1xsa n GLN 132 N -4.33 0.00 -3.34 0.00 10.64 0.15 -4.84 117.38 115.66 1xsa n GLN 132 Ca 0.02 0.00 -0.38 0.00 -1.83 0.00 0.00 57.00 54.81 1xsa n GLN 132 Cb 0.29 -1.94 -0.06 0.00 -0.86 0.00 0.00 30.24 27.67 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 3.74 0.20 2.61 0.08 -1.26 -4.96 117.98 118.09 1xsa s PHE 133 Ca 0.00 1.16 -0.11 0.00 0.12 0.00 0.00 56.93 58.10 1xsa s PHE 133 Cb 0.00 -2.42 0.14 0.00 -0.57 0.00 0.00 43.02 40.17 1xsa s PHE 133 CO 0.00 0.56 1.87 -0.22 -0.10 0.00 0.00 175.22 177.33 1xsa h LYS 134 N 4.32 0.90 0.06 0.44 3.64 -1.98 0.29 116.57 124.24 1xsa h LYS 134 Ca -0.50 -0.05 -0.00 0.00 -1.27 0.00 0.00 60.65 58.83 1xsa h LYS 134 Cb 1.21 -0.20 0.00 0.00 -0.41 0.00 0.00 32.23 32.83 1xsa h LYS 134 CO 0.64 0.60 -0.03 0.93 -2.27 0.00 0.00 179.45 179.31 1xsa h GLU 135 N 0.93 -0.08 -0.66 1.90 4.39 -1.93 -2.09 114.58 117.04 1xsa h GLU 135 Ca 0.26 0.01 0.04 0.00 0.34 0.00 0.00 59.36 60.01 1xsa h GLU 135 Cb -0.09 0.02 -0.05 0.00 -0.10 0.00 0.00 28.75 28.53 1xsa h GLU 135 CO -0.06 0.32 0.39 0.52 -1.16 0.00 0.00 179.01 179.02 1xsa h MET 136 N -0.49 0.72 -0.28 2.33 2.86 -1.88 2.30 114.93 120.49 1xsa h MET 136 Ca -0.01 -0.04 0.03 0.00 -2.06 0.00 0.00 59.70 57.62 1xsa h MET 136 Cb 0.43 -0.16 -0.03 0.00 0.06 0.00 0.00 31.60 31.90 1xsa h MET 136 CO 0.01 0.48 0.09 -0.22 1.06 0.00 0.00 176.91 178.33 1xsa h LYS 137 N 0.74 0.21 -0.18 1.72 3.64 -0.40 0.61 116.57 122.90 1xsa h LYS 137 Ca 0.28 -0.01 -0.20 0.00 -1.27 0.00 0.00 60.65 59.44 1xsa h LYS 137 Cb 0.09 -0.05 0.01 0.00 -0.41 0.00 0.00 32.23 31.87 1xsa h LYS 137 CO -0.14 0.14 -0.68 0.00 -2.27 0.00 0.00 179.45 176.50 1xsa h ALA 138 N 1.18 0.33 -0.94 5.00 0.00 -0.62 0.29 119.26 124.50 1xsa h ALA 138 Ca 0.12 -0.56 0.08 0.00 0.00 0.00 0.00 54.91 54.55 1xsa h ALA 138 Cb 0.10 -0.03 -0.07 0.00 0.00 0.00 0.00 17.79 17.79 1xsa h ALA 138 CO -0.13 0.64 0.59 0.00 0.00 0.00 0.00 179.25 180.35 1xsa h ALA 139 N 0.57 1.34 -0.07 0.00 0.00 0.44 2.03 119.26 123.57 1xsa h ALA 139 Ca -0.03 -0.00 -0.15 0.00 0.00 0.00 0.00 54.91 54.73 1xsa h ALA 139 Cb 1.31 -0.24 0.01 0.00 0.00 0.00 0.00 17.79 18.87 1xsa h ALA 139 CO 0.14 0.30 -0.54 -0.07 0.00 0.00 0.00 179.25 179.08 1xsa h LEU 140 N 1.03 0.60 -0.03 0.00 3.38 0.36 -0.17 115.31 120.49 1xsa h LEU 140 Ca 0.43 -0.68 -0.01 0.00 0.09 0.00 0.00 57.88 57.72 1xsa h LEU 140 Cb 0.27 -0.18 -0.00 0.00 0.09 0.00 0.00 40.66 40.84 1xsa h LEU 140 CO -0.21 1.19 -0.01 -0.61 0.09 0.00 0.00 178.44 178.89 1xsa h GLN 141 N 0.07 0.06 -0.55 1.13 4.15 0.64 -0.12 115.11 120.48 1xsa h GLN 141 Ca -0.05 -0.02 -0.06 0.00 0.77 0.00 0.00 58.65 59.29 1xsa h GLN 141 Cb 1.21 -0.00 -0.02 0.00 0.21 0.00 0.00 27.48 28.87 1xsa h GLN 141 CO 0.11 0.43 0.11 0.93 -1.93 0.00 0.00 178.83 178.48 1xsa h GLU 142 N -0.32 0.85 -0.46 1.69 5.08 0.31 -1.65 114.58 120.08 1xsa h GLU 142 Ca 0.01 -0.19 -0.01 0.00 -1.00 0.00 0.00 59.36 58.17 1xsa h GLU 142 Cb 0.41 -0.12 -0.02 0.00 0.50 0.00 0.00 28.75 29.52 1xsa h GLU 142 CO 0.00 0.79 0.26 0.78 -1.00 0.00 0.00 179.01 179.84 1xsa h GLY 143 N 0.98 0.68 1.32 -3.84 0.00 -0.87 -1.76 103.07 99.59 1xsa h GLY 143 Ca 0.17 -0.30 0.00 0.00 0.00 0.00 0.00 47.33 47.21 1xsa h GLY 143 CO 0.00 0.29 0.44 0.45 0.00 0.00 0.00 176.54 177.72 1xsa h HIS 144 N 0.61 0.87 -0.30 5.60 3.86 -0.48 -2.54 115.15 122.77 1xsa h HIS 144 Ca 0.16 0.01 0.06 0.00 -1.16 0.00 0.00 60.37 59.45 1xsa h HIS 144 Cb 0.03 -0.29 -0.06 0.00 1.06 0.00 0.00 27.41 28.15 1xsa h HIS 144 CO -0.02 0.56 -0.08 0.37 0.86 0.00 0.00 177.93 179.61 1xsa h GLN 145 N 0.93 -0.01 -0.26 2.45 4.15 -0.40 -1.29 115.11 120.68 1xsa h GLN 145 Ca 0.25 0.00 -0.01 0.00 0.77 0.00 0.00 58.65 59.66 1xsa h GLN 145 Cb -0.08 0.00 -0.01 0.00 0.21 0.00 0.00 27.48 27.60 1xsa h GLN 145 CO -0.05 -0.00 0.13 0.35 -1.93 0.00 0.00 178.83 177.32 1xsa h PHE 146 N -0.01 0.37 -0.84 3.99 3.04 -1.30 -2.60 116.94 119.59 1xsa h PHE 146 Ca 0.15 -0.02 0.16 0.00 3.98 0.00 0.00 57.97 62.24 1xsa h PHE 146 Cb 0.23 -0.12 -0.10 0.00 2.56 0.00 0.00 35.95 38.53 1xsa h PHE 146 CO -0.29 0.34 0.42 -0.07 -2.02 0.00 0.00 178.31 176.68 1xsa h LEU 147 N 0.29 0.48 -2.09 0.59 3.38 -1.08 0.78 115.31 117.67 1xsa h LEU 147 Ca 0.09 0.10 -0.00 0.00 0.09 0.00 0.00 57.88 58.16 1xsa h LEU 147 Cb 0.10 0.03 -0.00 0.00 0.09 0.00 0.00 40.66 40.89 1xsa h LEU 147 CO -0.01 0.18 -0.02 0.00 0.09 0.00 0.00 178.44 178.67 1xsa n SER 149 N -4.29 0.27 0.00 0.00 7.64 0.27 -4.16 113.62 113.34 1xsa n SER 149 Ca -0.03 -0.69 0.00 0.00 1.01 0.00 0.00 58.87 59.16 1xsa n SER 149 Cb 0.11 -0.10 0.00 0.00 -1.01 0.00 0.00 64.21 63.21 1xsa n SER 149 CO 0.00 0.00 0.00 -0.38 -3.01 0.00 0.00 175.04 171.65 1xsa n ILE 150 N -0.96 0.00 0.32 0.44 5.41 0.26 -4.92 119.36 119.90 1xsa n ILE 150 Ca 0.18 0.00 0.05 0.00 1.00 0.00 0.00 62.75 63.98 1xsa n ILE 150 Cb 0.21 0.00 0.20 0.00 -0.71 0.00 0.00 39.64 39.34 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 2.58 -0.13 0.38 1.02 -1.26 -4.05 120.64 119.19 1xsa n GLU 151 Ca 0.00 -1.55 -0.13 0.00 -0.02 0.00 0.00 57.16 55.46 1xsa n GLU 151 Cb 0.00 -1.66 -0.02 0.00 -0.02 0.00 0.00 31.44 29.74 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 3.33 0.58 0.00 0.62 0.00 -1.82 -3.52 119.26 118.45 1xsa h ALA 152 Ca 0.00 -0.44 0.00 0.00 0.00 0.00 0.00 54.91 54.47 1xsa h ALA 152 Cb 0.97 -0.13 0.00 0.00 0.00 0.00 0.00 17.79 18.63 1xsa h ALA 152 CO 0.15 0.65 0.00 -0.11 0.00 0.00 0.00 179.25 179.95