#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xsa n PRO 2 N 0.00 0.62 -2.22 1.61 -0.04 -1.26 -4.81 135.00 128.89 1xsa n PRO 2 Ca 0.00 0.00 -0.35 0.00 -0.04 0.00 0.00 63.50 63.11 1xsa n PRO 2 Cb 0.00 -1.50 0.01 0.00 -0.04 0.00 0.00 33.50 31.97 1xsa n PRO 2 CO 0.00 0.00 0.00 -0.51 -0.04 0.00 0.00 175.50 174.95 1xsa s LEU 3 N -2.00 3.73 0.00 1.53 1.43 -1.26 -3.34 118.68 118.77 1xsa s LEU 3 Ca 0.30 2.20 0.00 0.00 -1.03 0.00 0.00 54.13 55.60 1xsa s LEU 3 Cb 0.14 -4.58 0.00 0.00 0.03 0.00 0.00 46.19 41.77 1xsa s LEU 3 CO 0.23 -1.27 0.00 0.61 0.23 0.00 0.00 176.35 176.15 1xsa n GLY 4 N 0.19 0.76 0.00 -3.19 0.00 -1.26 -4.38 105.19 97.31 1xsa n GLY 4 Ca 0.12 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.14 1xsa n GLY 4 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1xsa n SER 5 N 0.00 0.00 -4.92 1.61 3.41 -1.21 -5.02 113.62 107.49 1xsa n SER 5 Ca 0.00 0.00 -0.26 0.00 -0.26 0.00 0.00 58.87 58.35 1xsa n SER 5 Cb 0.00 0.00 -0.00 0.00 -0.26 0.00 0.00 64.21 63.95 1xsa n SER 5 CO 0.00 0.00 0.00 -0.04 -0.16 0.00 0.00 175.04 174.84 1xsa s MET 6 N 0.14 3.49 0.01 4.33 -1.94 -1.26 -5.06 119.30 119.02 1xsa s MET 6 Ca 0.00 -0.04 -0.16 0.00 -1.71 0.00 0.00 55.69 53.78 1xsa s MET 6 Cb 0.00 -2.49 -0.06 0.00 2.01 0.00 0.00 34.83 34.29 1xsa s MET 6 CO 0.00 -0.07 0.45 0.00 -0.01 0.00 0.00 175.02 175.39 1xsa s ALA 7 N -2.57 3.66 0.00 3.03 0.00 -1.26 -4.82 121.76 119.80 1xsa s ALA 7 Ca 0.44 -0.15 0.00 0.00 0.00 0.00 0.00 51.96 52.26 1xsa s ALA 7 Cb -0.10 -2.46 0.00 0.00 0.00 0.00 0.00 23.12 20.56 1xsa s ALA 7 CO 0.41 0.44 0.00 1.28 0.00 0.00 0.00 175.76 177.89 1xsa n LEU 8 N 1.87 0.00 -4.25 0.00 4.77 -1.26 -5.02 117.00 113.11 1xsa n LEU 8 Ca -0.13 0.00 -0.34 0.00 -0.03 0.00 0.00 56.01 55.51 1xsa n LEU 8 Cb 0.52 0.00 -0.15 0.00 -2.33 0.00 0.00 43.42 41.46 1xsa n LEU 8 CO 0.39 -0.43 -0.43 0.00 -1.33 0.00 0.00 177.39 175.58 1xsa s ARG 9 N -0.87 3.26 0.47 3.23 1.70 -1.26 -2.04 118.95 123.44 1xsa s ARG 9 Ca 0.00 -0.69 0.06 0.00 -0.47 0.00 0.00 55.73 54.63 1xsa s ARG 9 Cb 0.00 -2.85 -0.01 0.00 -0.57 0.00 0.00 34.95 31.52 1xsa s ARG 9 CO 0.00 -0.18 0.31 0.00 -1.08 0.00 0.00 175.30 174.36 1xsa s ALA 10 N 1.35 4.06 -0.01 7.88 0.00 0.59 -2.86 121.76 132.76 1xsa s ALA 10 Ca 0.04 -1.66 -0.06 0.00 0.00 0.00 0.00 51.96 50.28 1xsa s ALA 10 Cb -0.14 -0.67 0.00 0.00 0.00 0.00 0.00 23.12 22.32 1xsa s ALA 10 CO -0.06 -0.29 0.12 0.00 0.00 0.00 0.00 175.76 175.54 1xsa s GLY 12 N -1.02 1.76 -0.10 0.00 0.00 1.01 -2.78 107.32 106.18 1xsa s GLY 12 Ca -0.11 -1.75 0.03 0.00 0.00 0.00 0.00 44.72 42.90 1xsa s GLY 12 CO 0.01 -1.26 -0.22 1.08 0.00 0.00 0.00 173.10 172.71 1xsa s LEU 13 N -3.26 2.02 -0.99 0.66 1.43 -1.25 -1.94 118.68 115.35 1xsa s LEU 13 Ca 0.36 -0.53 -0.24 0.00 -1.03 0.00 0.00 54.13 52.70 1xsa s LEU 13 Cb 0.02 -1.32 -0.01 0.00 0.03 0.00 0.00 46.19 44.91 1xsa s LEU 13 CO 0.21 0.13 1.78 -0.63 0.23 0.00 0.00 176.35 178.06 1xsa s ILE 14 N 0.48 3.64 0.11 -0.59 -1.09 1.46 -4.59 121.20 120.62 1xsa s ILE 14 Ca -0.16 -0.63 -0.30 0.00 -2.23 0.00 0.00 60.65 57.33 1xsa s ILE 14 Cb -0.17 -4.45 -0.06 0.00 -1.58 0.00 0.00 42.46 36.20 1xsa s ILE 14 CO 0.06 -1.32 0.96 -0.63 -1.23 0.00 0.00 174.94 172.78 1xsa s ILE 15 N 8.26 4.51 0.03 2.92 1.01 -1.26 -1.44 121.20 135.23 1xsa s ILE 15 Ca 0.61 2.06 -0.19 0.00 0.00 0.00 0.00 60.65 63.14 1xsa s ILE 15 Cb -0.03 -4.32 0.04 0.00 0.01 0.00 0.00 42.46 38.15 1xsa s ILE 15 CO -0.02 0.31 0.43 0.72 0.00 0.00 0.00 174.94 176.39 1xsa s PHE 16 N 0.02 -0.30 -0.02 3.97 -0.12 -0.77 -1.76 117.98 119.00 1xsa s PHE 16 Ca 0.47 0.34 0.03 0.00 -0.05 0.00 0.00 56.93 57.71 1xsa s PHE 16 Cb -0.23 0.23 -0.00 0.00 -0.63 0.00 0.00 43.02 42.39 1xsa s PHE 16 CO 0.30 -0.56 -0.09 -0.98 -0.05 0.00 0.00 175.22 173.84 1xsa s ARG 17 N -2.19 0.87 -0.12 1.99 1.70 -0.53 -2.98 118.95 117.69 1xsa s ARG 17 Ca -0.07 -0.32 -0.10 0.00 -0.47 0.00 0.00 55.73 54.77 1xsa s ARG 17 Cb -0.01 -0.83 -0.05 0.00 -0.57 0.00 0.00 34.95 33.49 1xsa s ARG 17 CO -0.00 0.16 0.21 -0.98 -1.08 0.00 0.00 175.30 173.60 1xsa s ARG 18 N -0.00 3.76 0.69 3.89 1.70 -1.25 -0.66 118.95 127.08 1xsa s ARG 18 Ca 0.00 -0.01 0.02 0.00 -0.47 0.00 0.00 55.73 55.27 1xsa s ARG 18 Cb -0.06 -3.26 0.13 0.00 -0.57 0.00 0.00 34.95 31.19 1xsa s ARG 18 CO 0.00 0.61 0.95 0.00 -1.08 0.00 0.00 175.30 175.79 1xsa h LEU 20 N 0.00 1.01 -7.24 0.00 3.38 -1.96 -3.45 115.31 107.05 1xsa h LEU 20 Ca -0.32 -0.16 0.14 0.00 0.09 0.00 0.00 57.88 57.63 1xsa h LEU 20 Cb 1.23 -0.26 -0.13 0.00 0.09 0.00 0.00 40.66 41.59 1xsa h LEU 20 CO 0.36 0.91 0.50 -0.51 0.09 0.00 0.00 178.44 179.79 1xsa s ILE 21 N -5.46 0.00 0.41 1.22 1.10 -1.26 -5.03 121.20 112.19 1xsa s ILE 21 Ca -0.12 -0.24 -0.26 0.00 -0.51 0.00 0.00 60.65 59.52 1xsa s ILE 21 Cb 0.16 -1.37 -0.09 0.00 0.15 0.00 0.00 42.46 41.31 1xsa s ILE 21 CO 0.83 0.00 1.39 -2.84 -2.11 0.00 0.00 174.94 172.21 1xsa s PRO 22 N -3.16 3.92 0.00 3.50 0.02 -1.26 -4.31 135.00 133.70 1xsa s PRO 22 Ca 0.08 2.35 0.00 0.00 0.02 0.00 0.00 61.00 63.45 1xsa s PRO 22 Cb -0.01 -2.79 0.00 0.00 0.02 0.00 0.00 34.50 31.72 1xsa s PRO 22 CO -0.05 -0.60 0.00 1.63 -0.33 0.00 0.00 177.00 177.65 1xsa n LYS 23 N 0.13 0.00 -0.06 5.54 5.02 -1.26 -4.92 118.16 122.60 1xsa n LYS 23 Ca 0.03 0.00 -0.11 0.00 -2.02 0.00 0.00 58.31 56.22 1xsa n LYS 23 Cb 0.42 0.00 -0.15 0.00 -0.02 0.00 0.00 35.03 35.28 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 1.53 0.00 -0.18 0.24 -1.26 -4.84 118.33 113.82 1xsa n VAL 24 Ca 0.00 -0.80 0.00 0.00 -2.04 0.00 0.00 64.34 61.50 1xsa n VAL 24 Cb 0.00 -0.88 0.00 0.00 -1.47 0.00 0.00 33.84 31.49 1xsa n VAL 24 CO 0.00 0.00 0.00 0.47 -2.14 0.00 0.00 176.83 175.16 1xsa n ASP 25 N -2.97 0.00 -0.01 -1.34 8.00 -1.26 -4.94 116.55 114.03 1xsa n ASP 25 Ca -0.26 0.00 0.15 0.00 0.71 0.00 0.00 54.79 55.38 1xsa n ASP 25 Cb 1.09 0.00 0.71 0.00 -0.02 0.00 0.00 41.12 42.90 1xsa n ASP 25 CO 0.00 0.00 0.00 0.59 -0.39 0.00 0.00 177.20 177.40 1xsa n ASN 26 N 0.00 0.03 -1.01 -2.24 5.03 -1.26 -4.73 115.26 111.08 1xsa n ASN 26 Ca 0.00 0.00 0.09 0.00 0.87 0.00 0.00 54.58 55.54 1xsa n ASN 26 Cb 0.00 -0.32 -0.05 0.00 -1.02 0.00 0.00 39.78 38.39 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 -4.14 -0.01 6.41 5.03 -1.26 -4.29 115.26 115.68 1xsa n ASN 27 Ca 0.12 0.77 -0.00 0.00 0.87 0.00 0.00 54.58 56.34 1xsa n ASN 27 Cb 0.27 -3.35 0.29 0.00 -1.02 0.00 0.00 39.78 35.97 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 -1.24 1.37 -2.85 5.41 0.00 -1.87 -3.41 119.26 116.67 1xsa h ALA 28 Ca -0.11 -0.19 -0.59 0.00 0.00 0.00 0.00 54.91 54.03 1xsa h ALA 28 Cb 0.74 -0.15 -0.07 0.00 0.00 0.00 0.00 17.79 18.31 1xsa h ALA 28 CO 0.04 0.44 -0.16 0.42 0.00 0.00 0.00 179.25 179.99 1xsa s ILE 29 N -5.01 5.11 0.13 0.00 -1.09 -1.26 0.45 121.20 119.53 1xsa s ILE 29 Ca -0.08 0.92 0.05 0.00 -2.23 0.00 0.00 60.65 59.32 1xsa s ILE 29 Cb 0.16 -3.79 -0.04 0.00 -1.58 0.00 0.00 42.46 37.21 1xsa s ILE 29 CO 0.77 0.42 -0.12 -1.61 -1.23 0.00 0.00 174.94 173.17 1xsa s GLU 30 N 0.00 1.02 0.02 2.79 2.02 0.16 -4.53 118.70 120.18 1xsa s GLU 30 Ca 0.25 -1.33 0.04 0.00 0.02 0.00 0.00 54.97 53.95 1xsa s GLU 30 Cb -0.16 -0.73 -0.03 0.00 0.10 0.00 0.00 34.13 33.31 1xsa s GLU 30 CO 0.12 0.12 -0.07 -0.06 0.02 0.00 0.00 175.26 175.38 1xsa s PHE 31 N -2.73 2.87 -0.36 1.61 0.08 1.26 -1.46 117.98 119.26 1xsa s PHE 31 Ca 0.12 -0.05 -0.09 0.00 0.12 0.00 0.00 56.93 57.03 1xsa s PHE 31 Cb -0.01 -1.59 0.03 0.00 -0.57 0.00 0.00 43.02 40.88 1xsa s PHE 31 CO 0.02 0.38 0.16 -1.17 -0.10 0.00 0.00 175.22 174.50 1xsa s LEU 32 N -1.51 4.52 0.28 -0.37 2.96 -0.72 -0.96 118.68 122.88 1xsa s LEU 32 Ca 0.18 -1.04 0.09 0.00 -0.22 0.00 0.00 54.13 53.14 1xsa s LEU 32 Cb -0.11 -1.96 -0.04 0.00 0.50 0.00 0.00 46.19 44.58 1xsa s LEU 32 CO 0.08 -0.35 0.02 -0.76 -1.32 0.00 0.00 176.35 174.02 1xsa s LEU 33 N 1.49 3.22 -0.04 -0.68 1.43 -1.16 -4.64 118.68 118.31 1xsa s LEU 33 Ca 0.01 -0.65 0.06 0.00 -1.03 0.00 0.00 54.13 52.51 1xsa s LEU 33 Cb -0.19 -1.74 -0.01 0.00 0.03 0.00 0.00 46.19 44.28 1xsa s LEU 33 CO 0.05 -0.04 -0.22 -0.76 0.23 0.00 0.00 176.35 175.62 1xsa s LEU 34 N -3.70 2.01 -0.33 1.79 1.43 -0.52 -2.78 118.68 116.58 1xsa s LEU 34 Ca 0.32 -0.43 -0.12 0.00 -1.03 0.00 0.00 54.13 52.88 1xsa s LEU 34 Cb -0.06 -1.17 -0.02 0.00 0.03 0.00 0.00 46.19 44.97 1xsa s LEU 34 CO 0.20 0.22 0.21 -1.58 0.23 0.00 0.00 176.35 175.63 1xsa s GLN 35 N -0.17 3.48 -0.00 1.70 0.74 0.18 -1.51 119.66 124.07 1xsa s GLN 35 Ca -0.01 -0.65 -0.30 0.00 0.05 0.00 0.00 55.36 54.45 1xsa s GLN 35 Cb -0.12 -3.72 -0.05 0.00 1.10 0.00 0.00 33.01 30.23 1xsa s GLN 35 CO 0.02 -0.42 1.26 0.00 -0.55 0.00 0.00 175.29 175.60 1xsa s ALA 36 N 1.69 3.49 -0.76 1.58 0.00 -1.00 -2.99 121.76 123.76 1xsa s ALA 36 Ca 0.06 0.76 0.23 0.00 0.00 0.00 0.00 51.96 53.01 1xsa s ALA 36 Cb -0.17 -3.52 0.11 0.00 0.00 0.00 0.00 23.12 19.55 1xsa s ALA 36 CO 0.09 -0.70 1.10 0.45 0.00 0.00 0.00 175.76 176.70 1xsa n SER 37 N 4.84 0.65 -0.90 0.00 2.88 -1.26 -2.98 113.62 116.86 1xsa n SER 37 Ca 0.11 -0.34 0.07 0.00 -1.33 0.00 0.00 58.87 57.38 1xsa n SER 37 Cb 0.45 0.69 0.20 0.00 -0.75 0.00 0.00 64.21 64.81 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 -1.79 2.59 0.00 -3.46 4.64 -1.26 -4.85 116.55 112.42 1xsa n ASP 38 Ca 0.03 -2.08 0.00 0.00 -1.38 0.00 0.00 54.79 51.36 1xsa n ASP 38 Cb 0.40 -0.34 0.00 0.00 -1.04 0.00 0.00 41.12 40.13 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 1.08 4.30 0.93 0.27 0.00 -1.25 -5.00 105.19 105.51 1xsa n GLY 39 Ca 0.15 -0.75 0.12 0.00 0.00 0.00 0.00 46.02 45.54 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 0.27 -1.51 -0.61 -0.00 -1.26 -4.97 119.36 111.27 1xsa n ILE 40 Ca 0.00 -0.56 -0.00 0.00 -0.00 0.00 0.00 62.75 62.19 1xsa n ILE 40 Cb 0.00 0.95 0.00 0.00 -0.00 0.00 0.00 39.64 40.59 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 1.11 -0.03 -4.37 4.28 8.25 -1.16 -5.09 115.22 118.22 1xsa n HIS 41 Ca 0.17 0.01 -0.26 0.00 -0.26 0.00 0.00 57.72 57.39 1xsa n HIS 41 Cb 0.53 -1.52 -0.12 0.00 1.12 0.00 0.00 29.99 29.99 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 -2.10 2.09 -0.15 4.41 -3.43 -1.26 -4.89 115.29 109.96 1xsa s HIS 42 Ca 0.00 -0.40 -0.09 0.00 -0.80 0.00 0.00 55.06 53.77 1xsa s HIS 42 Cb -0.00 -1.08 -0.05 0.00 -1.43 0.00 0.00 32.58 30.02 1xsa s HIS 42 CO 0.01 0.36 0.15 -1.58 -2.00 0.00 0.00 174.74 171.68 1xsa s TRP 43 N -1.49 3.51 -0.18 0.38 0.52 -1.26 -2.39 118.94 118.04 1xsa s TRP 43 Ca 0.15 0.46 -0.29 0.00 0.02 0.00 0.00 56.10 56.44 1xsa s TRP 43 Cb -0.08 -2.07 0.12 0.00 -1.15 0.00 0.00 33.47 30.28 1xsa s TRP 43 CO 0.07 0.51 0.99 -0.08 0.02 0.00 0.00 176.95 178.45 1xsa s THR 44 N -0.32 0.00 0.96 2.01 -1.32 -0.57 -4.42 115.64 111.98 1xsa s THR 44 Ca 0.12 0.00 -0.12 0.00 -1.21 0.00 0.00 61.69 60.48 1xsa s THR 44 Cb -0.12 -1.00 0.09 0.00 -1.51 0.00 0.00 72.50 69.96 1xsa s THR 44 CO 0.02 0.00 0.68 -2.65 -2.21 0.00 0.00 174.62 170.45 1xsa n PRO 45 N 1.10 -0.53 -2.01 7.08 -0.02 -1.26 -1.43 135.00 137.93 1xsa n PRO 45 Ca -0.11 -0.11 -0.30 0.00 -2.02 0.00 0.00 63.50 60.97 1xsa n PRO 45 Cb 0.57 -2.05 -0.05 0.00 -0.02 0.00 0.00 33.50 31.96 1xsa n PRO 45 CO 0.00 0.00 0.00 -1.25 1.98 0.00 0.00 175.50 176.23 1xsa s PRO 46 N -4.02 2.51 -0.00 0.52 0.04 -1.26 -4.78 135.00 128.01 1xsa s PRO 46 Ca 0.61 0.05 0.03 0.00 0.04 0.00 0.00 61.00 61.73 1xsa s PRO 46 Cb -0.21 -4.84 -0.01 0.00 0.04 0.00 0.00 34.50 29.47 1xsa s PRO 46 CO 0.64 -3.25 -0.09 -1.59 0.04 0.00 0.00 177.00 172.74 1xsa s LYS 47 N 7.15 0.75 0.16 4.56 0.00 -1.26 -2.64 119.74 128.47 1xsa s LYS 47 Ca 0.71 -0.36 0.04 0.00 0.00 0.00 0.00 55.97 56.36 1xsa s LYS 47 Cb -0.09 -0.73 -0.05 0.00 0.00 0.00 0.00 37.83 36.97 1xsa s LYS 47 CO 0.06 0.20 -0.07 0.20 0.00 0.00 0.00 175.35 175.75 1xsa s GLY 48 N -0.28 1.16 1.04 0.59 0.00 -1.12 -4.93 107.32 103.78 1xsa s GLY 48 Ca 0.03 -1.55 -0.12 0.00 0.00 0.00 0.00 44.72 43.09 1xsa s GLY 48 CO -0.00 -1.59 1.07 -1.58 0.00 0.00 0.00 173.10 171.00 1xsa s HIS 49 N -3.41 1.61 -0.11 1.90 2.46 -1.26 -2.57 115.29 113.91 1xsa s HIS 49 Ca 0.19 1.37 -0.20 0.00 0.47 0.00 0.00 55.06 56.90 1xsa s HIS 49 Cb 0.04 -3.18 -0.04 0.00 -0.13 0.00 0.00 32.58 29.26 1xsa s HIS 49 CO 0.02 -3.29 0.55 0.54 -2.47 0.00 0.00 174.74 170.09 1xsa s VAL 50 N -2.61 5.14 0.69 0.89 0.11 -1.14 -4.80 120.40 118.69 1xsa s VAL 50 Ca 0.67 1.10 0.02 0.00 -2.93 0.00 0.00 61.98 60.84 1xsa s VAL 50 Cb -0.23 -3.89 0.12 0.00 -1.53 0.00 0.00 36.38 30.86 1xsa s VAL 50 CO 0.61 0.29 0.95 -1.61 -3.33 0.00 0.00 175.10 172.02 1xsa s GLU 51 N 0.74 1.78 0.87 1.54 0.41 -1.26 -4.19 118.70 118.60 1xsa s GLU 51 Ca 0.29 -1.26 -0.11 0.00 -0.41 0.00 0.00 54.97 53.48 1xsa s GLU 51 Cb -0.16 -2.40 0.11 0.00 -1.78 0.00 0.00 34.13 29.90 1xsa s GLU 51 CO 0.13 -1.34 1.09 -1.25 -0.49 0.00 0.00 175.26 173.40 1xsa s PRO 52 N -5.04 1.48 -0.42 0.39 0.04 -1.26 -2.74 135.00 127.44 1xsa s PRO 52 Ca 0.66 1.00 0.00 0.00 0.04 0.00 0.00 61.00 62.70 1xsa s PRO 52 Cb -0.05 -1.82 0.00 0.00 0.04 0.00 0.00 34.50 32.67 1xsa s PRO 52 CO 0.43 -2.14 0.00 0.41 0.04 0.00 0.00 177.00 175.74 1xsa n GLY 53 N -0.96 0.37 4.02 0.56 0.00 -1.26 -4.88 105.19 103.04 1xsa n GLY 53 Ca 0.08 0.00 -0.19 0.00 0.00 0.00 0.00 46.02 45.91 1xsa n GLY 53 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1xsa s GLU 54 N -1.71 2.47 0.39 1.61 0.41 -1.11 -5.13 118.70 115.63 1xsa s GLU 54 Ca 0.00 -1.53 0.04 0.00 -0.41 0.00 0.00 54.97 53.06 1xsa s GLU 54 Cb 0.00 -2.65 -0.05 0.00 -1.78 0.00 0.00 34.13 29.65 1xsa s GLU 54 CO 0.00 -0.65 0.06 0.34 -0.49 0.00 0.00 175.26 174.52 1xsa s ASP 55 N -4.54 3.04 -0.00 -0.19 3.68 -1.26 -4.95 116.67 112.44 1xsa s ASP 55 Ca 0.58 -1.50 -0.13 0.00 2.13 0.00 0.00 52.55 53.62 1xsa s ASP 55 Cb -0.07 0.13 -0.07 0.00 -1.45 0.00 0.00 42.92 41.45 1xsa s ASP 55 CO 0.36 -0.71 0.78 0.44 0.13 0.00 0.00 175.17 176.17 1xsa h ASP 56 N 1.84 -0.41 -0.58 -0.34 3.32 -1.98 -0.96 116.42 117.31 1xsa h ASP 56 Ca -0.40 0.01 -0.07 0.00 0.02 0.00 0.00 57.03 56.59 1xsa h ASP 56 Cb 1.26 0.11 -0.02 0.00 0.22 0.00 0.00 39.33 40.90 1xsa h ASP 56 CO 0.69 -0.17 0.11 0.25 -1.72 0.00 0.00 179.24 178.40 1xsa h LEU 57 N -0.74 0.91 -1.50 1.55 5.85 -1.97 -1.47 115.31 117.95 1xsa h LEU 57 Ca -0.05 -0.25 0.12 0.00 0.84 0.00 0.00 57.88 58.53 1xsa h LEU 57 Cb 0.37 -0.24 -0.05 0.00 0.37 0.00 0.00 40.66 41.11 1xsa h LEU 57 CO 0.08 0.93 0.48 -0.33 -0.34 0.00 0.00 178.44 179.27 1xsa h GLU 58 N 0.85 0.53 -0.42 1.25 4.39 -1.97 0.77 114.58 119.98 1xsa h GLU 58 Ca 0.18 -0.03 -0.09 0.00 0.34 0.00 0.00 59.36 59.75 1xsa h GLU 58 Cb 0.40 -0.12 -0.01 0.00 -0.10 0.00 0.00 28.75 28.92 1xsa h GLU 58 CO 0.01 0.35 -0.10 1.15 -1.16 0.00 0.00 179.01 179.25 1xsa h THR 59 N 0.54 1.27 -0.60 1.13 2.02 -0.29 0.64 112.91 117.63 1xsa h THR 59 Ca 0.35 -1.20 -0.02 0.00 0.77 0.00 0.00 66.41 66.30 1xsa h THR 59 Cb 0.61 1.19 -0.03 0.00 -1.74 0.00 0.00 68.15 68.19 1xsa h THR 59 CO -0.12 0.40 0.29 0.00 0.37 0.00 0.00 175.52 176.46 1xsa h ALA 60 N 0.85 0.77 -0.45 6.16 0.00 0.65 0.23 119.26 127.47 1xsa h ALA 60 Ca 0.10 -0.13 -0.06 0.00 0.00 0.00 0.00 54.91 54.82 1xsa h ALA 60 Cb 0.63 -0.24 -0.02 0.00 0.00 0.00 0.00 17.79 18.16 1xsa h ALA 60 CO 0.04 0.34 0.03 -0.07 0.00 0.00 0.00 179.25 179.60 1xsa h LEU 61 N 0.82 0.67 -0.02 0.00 3.38 0.71 0.58 115.31 121.46 1xsa h LEU 61 Ca 0.21 -0.14 -0.00 0.00 0.09 0.00 0.00 57.88 58.04 1xsa h LEU 61 Cb 0.12 -0.18 -0.00 0.00 0.09 0.00 0.00 40.66 40.70 1xsa h LEU 61 CO -0.03 0.72 0.01 -0.09 0.09 0.00 0.00 178.44 179.14 1xsa h ARG 62 N 0.68 0.03 -0.27 1.13 2.43 0.17 0.36 114.38 118.90 1xsa h ARG 62 Ca 0.14 -0.00 -0.12 0.00 -0.81 0.00 0.00 59.98 59.18 1xsa h ARG 62 Cb 0.37 -0.00 -0.00 0.00 -0.42 0.00 0.00 29.97 29.91 1xsa h ARG 62 CO 0.01 0.19 -0.31 0.00 -1.51 0.00 0.00 179.97 178.35 1xsa h ALA 63 N 0.83 0.41 -0.56 2.80 0.00 -0.29 1.05 119.26 123.49 1xsa h ALA 63 Ca 0.01 -0.41 0.09 0.00 0.00 0.00 0.00 54.91 54.59 1xsa h ALA 63 Cb 0.18 -0.08 -0.07 0.00 0.00 0.00 0.00 17.79 17.81 1xsa h ALA 63 CO -0.00 0.44 0.17 1.15 0.00 0.00 0.00 179.25 181.01 1xsa h THR 64 N 0.43 0.74 -0.01 0.00 2.02 0.41 2.95 112.91 119.45 1xsa h THR 64 Ca 0.04 -0.11 -0.26 0.00 0.77 0.00 0.00 66.41 66.85 1xsa h THR 64 Cb 0.89 0.38 0.02 0.00 -1.74 0.00 0.00 68.15 67.70 1xsa h THR 64 CO 0.08 0.06 -1.02 -0.61 0.37 0.00 0.00 175.52 174.40 1xsa h GLN 65 N 0.33 0.66 0.00 6.66 4.15 -0.06 -2.13 115.11 124.71 1xsa h GLN 65 Ca 0.29 -0.70 -0.03 0.00 0.77 0.00 0.00 58.65 58.98 1xsa h GLN 65 Cb 0.37 0.20 -0.00 0.00 0.21 0.00 0.00 27.48 28.25 1xsa h GLN 65 CO -0.32 1.29 -0.16 0.93 -1.93 0.00 0.00 178.83 178.64 1xsa h GLU 66 N 0.37 0.00 -0.24 1.69 4.39 0.22 0.22 114.58 121.22 1xsa h GLU 66 Ca -0.12 0.00 -0.12 0.00 0.34 0.00 0.00 59.36 59.46 1xsa h GLU 66 Cb 1.67 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 30.31 1xsa h GLU 66 CO 0.20 0.85 -0.37 0.93 -1.16 0.00 0.00 179.01 179.46 1xsa h GLU 67 N -1.00 0.55 0.00 2.33 5.08 0.51 -2.86 114.58 119.19 1xsa h GLU 67 Ca -0.04 -0.26 -0.03 0.00 -1.00 0.00 0.00 59.36 58.03 1xsa h GLU 67 Cb 0.89 -0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.13 1xsa h GLU 67 CO -0.02 0.83 -1.51 0.00 -1.00 0.00 0.00 179.01 177.31 1xsa n ALA 68 N -2.50 2.26 -0.34 3.43 0.00 -1.05 -4.17 120.51 118.14 1xsa n ALA 68 Ca -0.01 -0.32 0.00 0.00 0.00 0.00 0.00 53.44 53.11 1xsa n ALA 68 Cb 0.49 -0.27 0.00 0.00 0.00 0.00 0.00 19.45 19.67 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 2.02 0.82 3.50 0.00 0.00 0.14 0.33 105.19 111.98 1xsa n GLY 69 Ca -0.05 -0.12 -0.38 0.00 0.00 0.00 0.00 46.02 45.48 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 4.77 0.54 -0.61 1.01 -0.84 -4.22 121.20 119.85 1xsa s ILE 70 Ca 0.00 -0.12 -0.07 0.00 0.00 0.00 0.00 60.65 60.47 1xsa s ILE 70 Cb 0.00 -3.30 -0.03 0.00 0.01 0.00 0.00 42.46 39.14 1xsa s ILE 70 CO 0.00 0.23 0.87 -1.83 0.00 0.00 0.00 174.94 174.21 1xsa s GLU 71 N 1.67 3.39 0.56 2.79 -1.05 -1.26 -1.74 118.70 123.05 1xsa s GLU 71 Ca 0.06 0.28 0.31 0.00 -0.15 0.00 0.00 54.97 55.47 1xsa s GLU 71 Cb -0.16 -2.28 1.64 0.00 -0.44 0.00 0.00 34.13 32.90 1xsa s GLU 71 CO 0.07 -0.42 2.14 0.00 0.95 0.00 0.00 175.26 178.00 1xsa h ALA 72 N -0.01 1.25 -0.88 -0.84 0.00 -1.87 -2.28 119.26 114.63 1xsa h ALA 72 Ca -0.46 -0.07 0.20 0.00 0.00 0.00 0.00 54.91 54.58 1xsa h ALA 72 Cb 1.21 -0.01 -0.06 0.00 0.00 0.00 0.00 17.79 18.93 1xsa h ALA 72 CO 0.62 0.09 0.59 0.78 0.00 0.00 0.00 179.25 181.32 1xsa h GLY 73 N 0.70 0.81 -1.79 0.00 0.00 -2.01 0.25 103.07 101.03 1xsa h GLY 73 Ca -0.00 -0.18 0.00 0.00 0.00 0.00 0.00 47.33 47.15 1xsa h GLY 73 CO 0.01 0.00 0.00 0.61 0.00 0.00 0.00 176.54 177.16 1xsa n GLN 74 N -4.50 2.05 -4.72 4.80 10.64 -0.87 -4.93 117.38 119.86 1xsa n GLN 74 Ca 0.19 -1.86 -0.31 0.00 -1.83 0.00 0.00 57.00 53.19 1xsa n GLN 74 Cb 0.69 -1.42 -0.13 0.00 -0.86 0.00 0.00 30.24 28.52 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 -1.69 2.68 -0.19 2.61 1.43 0.89 -1.61 118.68 122.81 1xsa s LEU 75 Ca 0.27 -0.34 -0.00 0.00 -1.03 0.00 0.00 54.13 53.03 1xsa s LEU 75 Cb 0.18 -1.56 0.01 0.00 0.03 0.00 0.00 46.19 44.85 1xsa s LEU 75 CO 0.27 0.28 -0.15 0.28 0.23 0.00 0.00 176.35 177.26 1xsa s THR 76 N -0.88 2.50 -0.48 5.49 -1.32 -0.88 -4.79 115.64 115.29 1xsa s THR 76 Ca 0.14 -0.80 -0.29 0.00 -1.21 0.00 0.00 61.69 59.54 1xsa s THR 76 Cb -0.11 -2.08 0.02 0.00 -1.51 0.00 0.00 72.50 68.83 1xsa s THR 76 CO 0.04 0.51 1.27 -0.63 -2.21 0.00 0.00 174.62 173.59 1xsa s ILE 77 N 1.26 4.03 0.49 5.08 -1.09 -1.26 -2.38 121.20 127.33 1xsa s ILE 77 Ca 0.03 1.02 0.21 0.00 -2.23 0.00 0.00 60.65 59.69 1xsa s ILE 77 Cb -0.14 -4.47 0.26 0.00 -1.58 0.00 0.00 42.46 36.53 1xsa s ILE 77 CO -0.08 -0.99 2.10 0.40 -1.23 0.00 0.00 174.94 175.14 1xsa h ILE 78 N 6.32 0.84 0.00 2.92 5.03 -1.68 -3.46 117.51 127.47 1xsa h ILE 78 Ca -0.25 -0.34 0.00 0.00 -0.12 0.00 0.00 64.86 64.15 1xsa h ILE 78 Cb 1.08 1.20 0.00 0.00 -3.03 0.00 0.00 36.82 36.07 1xsa h ILE 78 CO 1.13 0.09 0.00 -0.62 -0.68 0.00 0.00 178.15 178.07 1xsa n GLU 79 N -4.10 0.00 0.00 2.37 1.02 -1.24 -4.73 120.64 113.97 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 0.00 3.49 0.62 0.00 -1.26 -4.38 105.19 103.67 1xsa n GLY 80 Ca 0.00 0.00 -0.38 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 3.16 -0.24 1.61 2.19 -1.26 -5.04 117.98 118.41 1xsa s PHE 81 Ca 0.00 -0.29 -0.03 0.00 0.33 0.00 0.00 56.93 56.94 1xsa s PHE 81 Cb 0.00 -2.33 0.13 0.00 -1.31 0.00 0.00 43.02 39.51 1xsa s PHE 81 CO 0.00 -0.33 0.40 0.21 1.83 0.00 0.00 175.22 177.33 1xsa s LYS 82 N 1.67 0.35 0.25 10.12 2.36 -1.26 -3.83 119.74 129.41 1xsa s LYS 82 Ca 0.06 0.65 -0.09 0.00 -2.55 0.00 0.00 55.97 54.04 1xsa s LYS 82 Cb -0.16 -0.28 -0.01 0.00 -1.05 0.00 0.00 37.83 36.33 1xsa s LYS 82 CO 0.07 -0.57 0.41 1.03 1.55 0.00 0.00 175.35 177.84 1xsa s ARG 83 N 2.57 1.54 -0.46 4.03 1.81 -1.25 -5.01 118.95 122.18 1xsa s ARG 83 Ca 0.11 -1.41 -0.23 0.00 -1.72 0.00 0.00 55.73 52.47 1xsa s ARG 83 Cb -0.15 0.43 0.03 0.00 -0.45 0.00 0.00 34.95 34.80 1xsa s ARG 83 CO -0.15 -0.62 0.81 -1.21 -0.68 0.00 0.00 175.30 173.44 1xsa s GLU 84 N -3.88 3.41 -0.14 3.54 8.01 -1.26 -2.36 118.70 126.02 1xsa s GLU 84 Ca 0.27 -0.09 -0.29 0.00 0.01 0.00 0.00 54.97 54.87 1xsa s GLU 84 Cb 0.01 -3.94 -0.01 0.00 -4.31 0.00 0.00 34.13 25.88 1xsa s GLU 84 CO 0.11 -1.15 1.00 -1.17 0.01 0.00 0.00 175.26 174.07 1xsa s LEU 85 N 3.36 4.21 -0.08 1.80 2.96 5.72 -4.69 118.68 131.96 1xsa s LEU 85 Ca 0.31 1.47 0.03 0.00 -0.22 0.00 0.00 54.13 55.72 1xsa s LEU 85 Cb -0.12 -3.53 0.01 0.00 0.50 0.00 0.00 46.19 43.05 1xsa s LEU 85 CO 0.23 -0.49 -0.19 0.20 -1.32 0.00 0.00 176.35 174.78 1xsa s ASN 86 N 1.12 2.47 0.19 3.68 0.02 -1.26 0.17 114.94 121.33 1xsa s ASN 86 Ca 0.47 -0.44 -0.14 0.00 -1.02 0.00 0.00 52.86 51.73 1xsa s ASN 86 Cb -0.17 -1.12 0.01 0.00 0.02 0.00 0.00 41.25 39.99 1xsa s ASN 86 CO 0.15 0.10 0.43 -0.72 0.02 0.00 0.00 177.10 177.09 1xsa s TYR 87 N 0.47 0.09 -0.56 2.20 1.13 -1.18 -4.91 117.35 114.58 1xsa s TYR 87 Ca -0.16 -0.45 0.14 0.00 -1.41 0.00 0.00 57.07 55.19 1xsa s TYR 87 Cb -0.17 0.22 -0.16 0.00 -1.10 0.00 0.00 41.96 40.75 1xsa s TYR 87 CO 0.06 -0.85 0.55 1.33 -2.51 0.00 0.00 175.55 174.13 1xsa n VAL 88 N -0.30 0.00 0.00 -3.49 0.24 -1.26 -2.39 118.33 111.13 1xsa n VAL 88 Ca -0.09 -0.19 0.00 0.00 -2.04 0.00 0.00 64.34 62.02 1xsa n VAL 88 Cb 0.63 0.89 0.00 0.00 -1.47 0.00 0.00 33.84 33.88 1xsa n VAL 88 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 1xsa n ALA 89 N -1.42 0.00 -0.22 2.33 0.00 -1.26 0.36 120.51 120.31 1xsa n ALA 89 Ca 0.02 0.00 -0.08 0.00 0.00 0.00 0.00 53.44 53.37 1xsa n ALA 89 Cb 0.24 0.00 0.03 0.00 0.00 0.00 0.00 19.45 19.71 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 1.00 0.00 0.00 3.08 -2.06 -3.48 114.38 112.92 1xsa h ARG 90 Ca 0.00 -0.27 0.00 0.00 0.07 0.00 0.00 59.98 59.78 1xsa h ARG 90 Cb 0.00 -0.12 0.00 0.00 0.08 0.00 0.00 29.97 29.93 1xsa h ARG 90 CO 0.00 0.94 0.00 0.27 -1.07 0.00 0.00 179.97 180.11 1xsa n ASN 91 N -4.30 0.00 -2.54 7.04 2.04 1.13 -5.13 115.26 113.51 1xsa n ASN 91 Ca 0.03 0.00 -0.01 0.00 -0.44 0.00 0.00 54.58 54.16 1xsa n ASN 91 Cb 0.28 0.00 -0.01 0.00 -2.53 0.00 0.00 39.78 37.52 1xsa n ASN 91 CO 0.00 0.00 0.00 0.29 -0.44 0.00 0.00 177.26 177.11 1xsa n LYS 92 N -0.39 -2.30 -1.70 -3.83 4.76 -1.26 -4.69 118.16 108.75 1xsa n LYS 92 Ca 0.00 1.79 -0.44 0.00 -2.87 0.00 0.00 58.31 56.79 1xsa n LYS 92 Cb 0.00 -2.29 -0.03 0.00 -1.84 0.00 0.00 35.03 30.87 1xsa n LYS 92 CO 0.00 0.00 0.00 -2.30 -1.37 0.00 0.00 177.40 173.73 1xsa n PRO 93 N 2.10 2.37 -4.17 1.97 -0.02 -1.26 -4.63 135.00 131.35 1xsa n PRO 93 Ca -0.09 0.85 -0.17 0.00 -2.02 0.00 0.00 63.50 62.06 1xsa n PRO 93 Cb 0.13 -2.59 -0.12 0.00 -0.02 0.00 0.00 33.50 30.91 1xsa n PRO 93 CO 0.00 0.00 0.00 0.15 1.98 0.00 0.00 175.50 177.63 1xsa s LYS 94 N 0.06 0.81 0.09 -0.52 1.02 -1.00 -4.99 119.74 115.22 1xsa s LYS 94 Ca 0.70 -0.98 -0.21 0.00 0.02 0.00 0.00 55.97 55.50 1xsa s LYS 94 Cb -0.59 -0.76 -0.07 0.00 -0.52 0.00 0.00 37.83 35.90 1xsa s LYS 94 CO 0.44 0.16 0.62 0.99 -0.92 0.00 0.00 175.35 176.65 1xsa s THR 95 N -1.47 4.66 -0.02 2.17 2.01 -0.87 -3.13 115.64 118.99 1xsa s THR 95 Ca -0.01 1.35 0.00 0.00 0.31 0.00 0.00 61.69 63.34 1xsa s THR 95 Cb -0.09 -3.96 0.02 0.00 0.01 0.00 0.00 72.50 68.48 1xsa s THR 95 CO 0.02 0.54 -0.00 -0.69 -0.69 0.00 0.00 174.62 173.80 1xsa s VAL 96 N -1.05 0.14 -0.19 3.82 1.01 0.45 0.22 120.40 124.81 1xsa s VAL 96 Ca 0.31 0.06 -0.06 0.00 0.00 0.00 0.00 61.98 62.29 1xsa s VAL 96 Cb -0.20 -0.22 -0.03 0.00 0.00 0.00 0.00 36.38 35.92 1xsa s VAL 96 CO 0.21 0.12 0.03 -0.63 0.00 0.00 0.00 175.10 174.83 1xsa s ILE 97 N 0.78 4.41 -0.13 2.22 1.01 0.40 0.93 121.20 130.81 1xsa s ILE 97 Ca -0.08 -0.16 0.00 0.00 0.00 0.00 0.00 60.65 60.41 1xsa s ILE 97 Cb -0.11 -2.99 -0.01 0.00 0.01 0.00 0.00 42.46 39.36 1xsa s ILE 97 CO -0.02 0.45 -0.14 -0.31 0.00 0.00 0.00 174.94 174.92 1xsa s TYR 98 N 0.61 2.78 0.30 3.97 1.51 -1.00 0.33 117.35 125.86 1xsa s TYR 98 Ca 0.01 -0.76 0.10 0.00 -1.01 0.00 0.00 57.07 55.41 1xsa s TYR 98 Cb -0.13 -1.84 -0.05 0.00 -0.11 0.00 0.00 41.96 39.83 1xsa s TYR 98 CO 0.02 -0.28 -0.00 -1.58 -1.11 0.00 0.00 175.55 172.59 1xsa s TRP 99 N 0.45 2.61 -0.00 2.71 0.51 -0.82 -3.82 118.94 120.58 1xsa s TRP 99 Ca -0.11 -0.31 -0.21 0.00 -2.12 0.00 0.00 56.10 53.35 1xsa s TRP 99 Cb -0.16 -1.31 -0.05 0.00 -0.81 0.00 0.00 33.47 31.14 1xsa s TRP 99 CO 0.05 0.56 0.61 -0.51 -0.51 0.00 0.00 176.95 177.14 1xsa s LEU 100 N -3.69 4.42 -0.01 2.99 1.43 -1.25 0.43 118.68 122.99 1xsa s LEU 100 Ca 0.33 1.18 -0.03 0.00 -1.03 0.00 0.00 54.13 54.58 1xsa s LEU 100 Cb -0.04 -2.94 0.00 0.00 0.03 0.00 0.00 46.19 43.24 1xsa s LEU 100 CO 0.20 0.09 0.06 0.00 0.23 0.00 0.00 176.35 176.93 1xsa s ALA 101 N -0.17 -0.14 -0.04 4.21 0.00 -0.52 -1.66 121.76 123.44 1xsa s ALA 101 Ca 0.32 -0.01 0.06 0.00 0.00 0.00 0.00 51.96 52.33 1xsa s ALA 101 Cb -0.18 -0.03 -0.01 0.00 0.00 0.00 0.00 23.12 22.90 1xsa s ALA 101 CO 0.18 -0.09 -0.23 -2.00 0.00 0.00 0.00 175.76 173.62 1xsa s GLU 102 N -0.49 2.09 -0.30 0.00 2.12 -1.00 -1.84 118.70 119.28 1xsa s GLU 102 Ca -0.06 -0.81 -0.19 0.00 0.36 0.00 0.00 54.97 54.27 1xsa s GLU 102 Cb -0.04 -1.89 -0.01 0.00 0.26 0.00 0.00 34.13 32.46 1xsa s GLU 102 CO 0.00 0.41 0.57 0.14 -0.54 0.00 0.00 175.26 175.84 1xsa s VAL 103 N -0.30 4.99 -1.15 3.70 -7.23 -1.16 -2.07 120.40 117.19 1xsa s VAL 103 Ca 0.02 0.75 0.14 0.00 -1.81 0.00 0.00 61.98 61.07 1xsa s VAL 103 Cb -0.11 -3.94 0.16 0.00 0.56 0.00 0.00 36.38 33.05 1xsa s VAL 103 CO 0.01 -0.09 1.41 2.29 -0.31 0.00 0.00 175.10 178.41 1xsa n LYS 104 N 5.75 0.07 -3.58 4.82 2.85 -0.63 -4.11 118.16 123.33 1xsa n LYS 104 Ca -0.03 0.23 -0.40 0.00 -1.05 0.00 0.00 58.31 57.06 1xsa n LYS 104 Cb 0.49 -1.50 -0.09 0.00 -0.65 0.00 0.00 35.03 33.29 1xsa n LYS 104 CO 0.00 0.00 0.00 -0.51 -0.05 0.00 0.00 177.40 176.84 1xsa s ASP 105 N -2.85 5.67 0.54 -5.58 1.01 -1.26 -4.92 116.67 109.28 1xsa s ASP 105 Ca 0.09 -2.03 0.23 0.00 0.71 0.00 0.00 52.55 51.55 1xsa s ASP 105 Cb 0.09 -1.99 1.43 0.00 1.01 0.00 0.00 42.92 43.47 1xsa s ASP 105 CO 0.24 -0.65 2.08 0.22 0.21 0.00 0.00 175.17 177.27 1xsa h TYR 106 N 8.28 0.00 -0.57 4.23 3.20 -1.96 0.22 116.97 130.37 1xsa h TYR 106 Ca -0.18 0.00 -0.09 0.00 3.14 0.00 0.00 58.73 61.60 1xsa h TYR 106 Cb 1.06 0.00 -0.06 0.00 1.54 0.00 0.00 36.73 39.28 1xsa h TYR 106 CO 0.65 0.00 0.10 -0.25 -1.64 0.00 0.00 178.16 177.02 1xsa n ASP 107 N -4.27 4.91 -4.30 -2.11 8.00 -1.26 -5.02 116.55 112.50 1xsa n ASP 107 Ca 0.03 -3.11 -0.39 0.00 0.71 0.00 0.00 54.79 52.03 1xsa n ASP 107 Cb 0.34 -0.68 0.01 0.00 -0.02 0.00 0.00 41.12 40.77 1xsa n ASP 107 CO 0.00 0.00 0.00 0.55 -0.39 0.00 0.00 177.20 177.36 1xsa n VAL 108 N 0.03 0.49 -3.17 2.53 3.14 0.76 -4.84 118.33 117.26 1xsa n VAL 108 Ca 0.32 -0.50 -0.44 0.00 -2.96 0.00 0.00 64.34 60.76 1xsa n VAL 108 Cb 1.21 -0.13 -0.06 0.00 -1.06 0.00 0.00 33.84 33.80 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 -1.20 3.12 -0.89 1.45 2.12 -1.26 -4.99 118.70 117.05 1xsa s GLU 109 Ca 0.59 -0.89 -0.25 0.00 0.36 0.00 0.00 54.97 54.79 1xsa s GLU 109 Cb -0.51 -4.09 0.01 0.00 0.26 0.00 0.00 34.13 29.81 1xsa s GLU 109 CO 0.63 -1.19 1.58 0.42 -0.54 0.00 0.00 175.26 176.17 1xsa s ILE 110 N 2.56 3.70 -0.26 -3.70 -1.09 -1.26 -4.59 121.20 116.56 1xsa s ILE 110 Ca 0.15 -0.34 -0.22 0.00 -2.23 0.00 0.00 60.65 58.01 1xsa s ILE 110 Cb -0.19 -4.65 -0.01 0.00 -1.58 0.00 0.00 42.46 36.02 1xsa s ILE 110 CO 0.12 -1.57 0.71 -0.13 -1.23 0.00 0.00 174.94 172.84 1xsa s ARG 111 N 5.85 4.10 -0.48 2.79 0.52 0.98 -4.81 118.95 127.90 1xsa s ARG 111 Ca 0.52 0.66 -0.18 0.00 -0.52 0.00 0.00 55.73 56.21 1xsa s ARG 111 Cb -0.05 -3.66 0.05 0.00 0.52 0.00 0.00 34.95 31.82 1xsa s ARG 111 CO 0.00 -0.49 0.56 -0.51 0.02 0.00 0.00 175.30 174.89 1xsa s LEU 112 N 2.67 5.04 0.89 2.53 1.43 -1.23 0.24 118.68 130.24 1xsa s LEU 112 Ca 0.30 -0.92 -0.12 0.00 -1.03 0.00 0.00 54.13 52.36 1xsa s LEU 112 Cb -0.15 -2.41 0.13 0.00 0.03 0.00 0.00 46.19 43.79 1xsa s LEU 112 CO 0.09 -0.80 1.12 -0.44 0.23 0.00 0.00 176.35 176.55 1xsa s SER 113 N 2.51 3.62 -0.95 2.29 0.01 -1.08 -4.70 113.70 115.40 1xsa s SER 113 Ca 0.13 1.11 -0.17 0.00 1.31 0.00 0.00 55.95 58.33 1xsa s SER 113 Cb -0.19 -1.74 -0.27 0.00 0.21 0.00 0.00 66.02 64.02 1xsa s SER 113 CO 0.12 -2.49 2.26 1.57 0.41 0.00 0.00 173.24 175.10 1xsa n HIS 114 N -3.75 0.22 0.00 2.43 -0.00 -1.26 -3.01 115.22 109.85 1xsa n HIS 114 Ca 0.06 0.15 0.00 0.00 0.46 0.00 0.00 57.72 58.40 1xsa n HIS 114 Cb 0.58 -1.23 0.00 0.00 -0.12 0.00 0.00 29.99 29.22 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 6.42 0.00 -4.39 1.57 2.13 -1.26 -5.06 120.64 120.05 1xsa n GLU 115 Ca 0.64 0.00 -0.31 0.00 0.66 0.00 0.00 57.16 58.15 1xsa n GLU 115 Cb 0.09 0.00 -0.10 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 2.81 -0.11 4.31 3.76 -1.17 -4.17 115.29 120.73 1xsa s HIS 116 Ca 0.00 -0.10 0.17 0.00 -0.15 0.00 0.00 55.06 54.98 1xsa s HIS 116 Cb 0.00 -1.53 0.39 0.00 1.11 0.00 0.00 32.58 32.55 1xsa s HIS 116 CO 0.00 0.38 1.18 0.94 -0.85 0.00 0.00 174.74 176.39 1xsa n GLN 117 N 1.22 0.82 -3.64 1.40 7.27 -1.16 -4.58 117.38 118.71 1xsa n GLN 117 Ca -0.14 -2.58 -0.07 0.00 0.07 0.00 0.00 57.00 54.28 1xsa n GLN 117 Cb 0.52 -0.89 -0.07 0.00 2.41 0.00 0.00 30.24 32.22 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 -1.70 -1.92 -0.13 1.69 0.00 -1.20 -4.92 121.76 113.58 1xsa s ALA 118 Ca 0.33 2.38 -0.11 0.00 0.00 0.00 0.00 51.96 54.56 1xsa s ALA 118 Cb 0.35 -1.45 0.04 0.00 0.00 0.00 0.00 23.12 22.05 1xsa s ALA 118 CO -0.10 -0.37 0.33 1.52 0.00 0.00 0.00 175.76 177.14 1xsa s TYR 119 N 1.53 -0.38 0.02 0.00 1.13 -1.26 -0.65 117.35 117.74 1xsa s TYR 119 Ca -0.09 0.92 -0.03 0.00 -1.41 0.00 0.00 57.07 56.45 1xsa s TYR 119 Cb -0.05 0.13 -0.01 0.00 -1.10 0.00 0.00 41.96 40.93 1xsa s TYR 119 CO -0.18 -0.19 0.05 1.03 -2.51 0.00 0.00 175.55 173.74 1xsa s ARG 120 N 0.33 0.42 -0.43 -3.49 0.52 -1.12 -4.99 118.95 110.19 1xsa s ARG 120 Ca -0.01 -0.58 -0.12 0.00 -0.52 0.00 0.00 55.73 54.49 1xsa s ARG 120 Cb -0.03 0.16 0.07 0.00 0.52 0.00 0.00 34.95 35.66 1xsa s ARG 120 CO -0.01 -0.09 0.31 -1.58 0.02 0.00 0.00 175.30 173.95 1xsa s TRP 121 N -1.69 3.28 0.41 -0.53 0.52 -1.26 -2.98 118.94 116.70 1xsa s TRP 121 Ca -0.13 -1.14 0.03 0.00 0.02 0.00 0.00 56.10 54.88 1xsa s TRP 121 Cb -0.07 -2.95 -0.03 0.00 -1.15 0.00 0.00 33.47 29.27 1xsa s TRP 121 CO -0.01 -0.78 0.08 -0.51 0.02 0.00 0.00 176.95 175.75 1xsa s LEU 122 N 1.55 2.13 0.00 2.99 1.43 -0.13 -4.82 118.68 121.82 1xsa s LEU 122 Ca 0.03 -1.60 -0.06 0.00 -1.03 0.00 0.00 54.13 51.47 1xsa s LEU 122 Cb -0.23 -0.32 0.14 0.00 0.03 0.00 0.00 46.19 45.82 1xsa s LEU 122 CO 0.05 -0.84 0.91 0.61 0.23 0.00 0.00 176.35 177.31 1xsa n GLY 123 N -0.95 -0.30 0.11 -3.19 0.00 -1.26 0.39 105.19 100.00 1xsa n GLY 123 Ca -0.08 -1.87 -0.09 0.00 0.00 0.00 0.00 46.02 43.98 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 0.35 0.99 5.85 -1.88 0.24 115.31 120.98 1xsa h LEU 124 Ca -0.30 0.02 -0.02 0.00 0.84 0.00 0.00 57.88 58.42 1xsa h LEU 124 Cb 0.95 -0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.98 1xsa h LEU 124 CO 0.26 0.10 -0.18 1.05 -0.34 0.00 0.00 178.44 179.33 1xsa h GLU 125 N 0.21 -0.47 -0.25 1.25 4.11 -1.94 0.55 114.58 118.04 1xsa h GLU 125 Ca 0.10 0.03 -0.02 0.00 0.07 0.00 0.00 59.36 59.54 1xsa h GLU 125 Cb 0.05 0.11 -0.01 0.00 0.50 0.00 0.00 28.75 29.39 1xsa h GLU 125 CO -0.08 -0.31 0.06 1.49 0.07 0.00 0.00 179.01 180.23 1xsa h GLU 126 N -0.49 0.36 0.00 1.06 4.81 -1.90 0.58 114.58 119.01 1xsa h GLU 126 Ca -0.04 -0.05 -0.09 0.00 -0.13 0.00 0.00 59.36 59.04 1xsa h GLU 126 Cb 0.38 -0.07 -0.01 0.00 0.63 0.00 0.00 28.75 29.68 1xsa h GLU 126 CO 0.06 0.34 -0.45 0.00 -0.73 0.00 0.00 179.01 178.24 1xsa h ALA 127 N 1.71 1.06 -0.37 2.92 0.00 0.20 -2.87 119.26 121.91 1xsa h ALA 127 Ca 0.09 -0.41 -0.13 0.00 0.00 0.00 0.00 54.91 54.46 1xsa h ALA 127 Cb 0.15 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 17.86 1xsa h ALA 127 CO -0.00 0.56 -0.28 0.00 0.00 0.00 0.00 179.25 179.53 1xsa h GLN 129 N 0.65 -0.11 -0.29 0.00 -0.00 -1.33 -2.06 115.11 111.97 1xsa h GLN 129 Ca 0.07 0.01 0.02 0.00 -0.00 0.00 0.00 58.65 58.75 1xsa h GLN 129 Cb 0.85 0.02 -0.03 0.00 -0.00 0.00 0.00 27.48 28.33 1xsa h GLN 129 CO 0.07 0.25 0.13 -0.07 -0.00 0.00 0.00 178.83 179.22 1xsa h LEU 130 N -0.48 0.19 0.45 0.06 3.38 -1.55 -3.00 115.31 114.37 1xsa h LEU 130 Ca -0.01 0.02 -0.01 0.00 0.09 0.00 0.00 57.88 57.96 1xsa h LEU 130 Cb 0.41 -0.02 -0.02 0.00 0.09 0.00 0.00 40.66 41.12 1xsa h LEU 130 CO 0.02 0.15 -0.45 0.00 0.09 0.00 0.00 178.44 178.24 1xsa h ALA 131 N 1.16 -1.12 0.00 1.53 0.00 -1.18 -3.35 119.26 116.30 1xsa h ALA 131 Ca 0.12 -0.17 0.00 0.00 0.00 0.00 0.00 54.91 54.86 1xsa h ALA 131 Cb 0.05 0.68 0.00 0.00 0.00 0.00 0.00 17.79 18.52 1xsa h ALA 131 CO -0.09 -1.14 0.00 0.00 0.00 0.00 0.00 179.25 178.01 1xsa n GLN 132 N -5.17 0.00 -3.80 0.00 10.64 -0.78 -4.77 117.38 113.50 1xsa n GLN 132 Ca -0.11 0.00 -0.37 0.00 -1.83 0.00 0.00 57.00 54.69 1xsa n GLN 132 Cb 0.41 -2.65 -0.06 0.00 -0.86 0.00 0.00 30.24 27.08 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 -2.14 3.58 0.18 2.61 0.08 -1.26 -4.99 117.98 116.04 1xsa s PHE 133 Ca 0.00 0.55 -0.13 0.00 0.12 0.00 0.00 56.93 57.47 1xsa s PHE 133 Cb 0.00 -2.03 0.12 0.00 -0.57 0.00 0.00 43.02 40.55 1xsa s PHE 133 CO 0.00 0.64 1.80 -0.22 -0.10 0.00 0.00 175.22 177.34 1xsa h LYS 134 N 5.30 0.55 -0.63 0.44 1.63 -1.98 0.35 116.57 122.23 1xsa h LYS 134 Ca -0.52 -0.03 -0.04 0.00 -0.85 0.00 0.00 60.65 59.21 1xsa h LYS 134 Cb 1.21 -0.12 -0.03 0.00 -0.60 0.00 0.00 32.23 32.69 1xsa h LYS 134 CO 0.62 0.36 0.25 0.93 -3.45 0.00 0.00 179.45 178.16 1xsa h GLU 135 N 0.57 0.94 -0.32 1.90 5.08 -1.94 0.15 114.58 120.96 1xsa h GLU 135 Ca 0.22 -0.17 -0.03 0.00 -1.00 0.00 0.00 59.36 58.38 1xsa h GLU 135 Cb 0.08 -0.15 -0.01 0.00 0.50 0.00 0.00 28.75 29.17 1xsa h GLU 135 CO -0.13 0.80 0.10 0.52 -1.00 0.00 0.00 179.01 179.30 1xsa h MET 136 N 0.88 0.50 -0.56 2.33 2.86 -1.74 3.67 114.93 122.87 1xsa h MET 136 Ca 0.21 -0.11 0.02 0.00 -2.06 0.00 0.00 59.70 57.76 1xsa h MET 136 Cb 0.21 -0.07 -0.04 0.00 0.06 0.00 0.00 31.60 31.77 1xsa h MET 136 CO -0.02 0.54 0.34 -0.22 1.06 0.00 0.00 176.91 178.62 1xsa h LYS 137 N 0.36 0.66 -0.21 1.72 3.64 -0.07 0.41 116.57 123.09 1xsa h LYS 137 Ca 0.10 -0.04 -0.20 0.00 -1.27 0.00 0.00 60.65 59.24 1xsa h LYS 137 Cb 0.25 -0.15 0.01 0.00 -0.41 0.00 0.00 32.23 31.93 1xsa h LYS 137 CO -0.00 0.44 -0.67 0.00 -2.27 0.00 0.00 179.45 176.94 1xsa h ALA 138 N 1.24 0.36 -0.90 5.00 0.00 -0.50 0.50 119.26 124.96 1xsa h ALA 138 Ca 0.22 -0.56 0.08 0.00 0.00 0.00 0.00 54.91 54.65 1xsa h ALA 138 Cb 0.01 -0.04 -0.07 0.00 0.00 0.00 0.00 17.79 17.69 1xsa h ALA 138 CO -0.09 0.66 0.56 0.00 0.00 0.00 0.00 179.25 180.37 1xsa h ALA 139 N 0.60 1.28 -0.02 0.00 0.00 0.77 2.44 119.26 124.32 1xsa h ALA 139 Ca -0.03 0.01 -0.15 0.00 0.00 0.00 0.00 54.91 54.74 1xsa h ALA 139 Cb 1.29 -0.22 0.01 0.00 0.00 0.00 0.00 17.79 18.88 1xsa h ALA 139 CO 0.14 0.25 -0.57 -0.07 0.00 0.00 0.00 179.25 179.01 1xsa h LEU 140 N 0.96 0.53 -0.07 0.00 3.38 -0.04 -0.52 115.31 119.56 1xsa h LEU 140 Ca 0.41 -0.74 -0.02 0.00 0.09 0.00 0.00 57.88 57.63 1xsa h LEU 140 Cb 0.28 -0.16 -0.00 0.00 0.09 0.00 0.00 40.66 40.87 1xsa h LEU 140 CO -0.21 1.20 -0.02 -0.61 0.09 0.00 0.00 178.44 178.88 1xsa h GLN 141 N -0.08 0.13 -0.46 1.13 4.15 0.88 -0.15 115.11 120.71 1xsa h GLN 141 Ca -0.06 -0.05 -0.06 0.00 0.77 0.00 0.00 58.65 59.24 1xsa h GLN 141 Cb 1.26 -0.01 -0.02 0.00 0.21 0.00 0.00 27.48 28.93 1xsa h GLN 141 CO 0.11 0.49 0.03 0.93 -1.93 0.00 0.00 178.83 178.46 1xsa h GLU 142 N -0.22 0.74 -0.56 1.69 5.08 0.40 -1.64 114.58 120.07 1xsa h GLU 142 Ca 0.02 -0.18 -0.02 0.00 -1.00 0.00 0.00 59.36 58.17 1xsa h GLU 142 Cb 0.44 -0.10 -0.03 0.00 0.50 0.00 0.00 28.75 29.57 1xsa h GLU 142 CO 0.01 0.73 0.25 0.78 -1.00 0.00 0.00 179.01 179.78 1xsa h GLY 143 N 0.95 0.87 1.62 -3.84 0.00 -0.92 -1.94 103.07 99.80 1xsa h GLY 143 Ca 0.14 -0.45 -0.02 0.00 0.00 0.00 0.00 47.33 47.00 1xsa h GLY 143 CO 0.01 0.42 0.11 0.45 0.00 0.00 0.00 176.54 177.53 1xsa h HIS 144 N 0.75 0.49 -0.17 5.60 3.86 -0.42 -2.82 115.15 122.44 1xsa h HIS 144 Ca 0.19 -0.02 0.03 0.00 -1.16 0.00 0.00 60.37 59.41 1xsa h HIS 144 Cb 0.15 -0.15 -0.03 0.00 1.06 0.00 0.00 27.41 28.43 1xsa h HIS 144 CO 0.00 0.41 -0.01 0.37 0.86 0.00 0.00 177.93 179.56 1xsa h GLN 145 N 0.49 0.04 -0.41 2.45 4.15 -0.51 -1.62 115.11 119.70 1xsa h GLN 145 Ca 0.12 -0.00 -0.01 0.00 0.77 0.00 0.00 58.65 59.53 1xsa h GLN 145 Cb 0.15 -0.01 -0.02 0.00 0.21 0.00 0.00 27.48 27.81 1xsa h GLN 145 CO -0.01 0.02 0.23 0.35 -1.93 0.00 0.00 178.83 177.49 1xsa h PHE 146 N 0.04 0.55 -0.80 3.99 3.04 -1.39 -2.45 116.94 119.91 1xsa h PHE 146 Ca 0.08 -0.01 0.12 0.00 3.98 0.00 0.00 57.97 62.14 1xsa h PHE 146 Cb 0.11 -0.18 -0.08 0.00 2.56 0.00 0.00 35.95 38.35 1xsa h PHE 146 CO -0.17 0.42 0.41 -0.07 -2.02 0.00 0.00 178.31 176.87 1xsa h LEU 147 N 0.53 0.51 -2.25 0.59 3.38 -1.28 0.75 115.31 117.53 1xsa h LEU 147 Ca 0.14 0.08 -0.01 0.00 0.09 0.00 0.00 57.88 58.18 1xsa h LEU 147 Cb 0.04 -0.01 -0.00 0.00 0.09 0.00 0.00 40.66 40.78 1xsa h LEU 147 CO -0.02 0.25 -0.05 0.00 0.09 0.00 0.00 178.44 178.70 1xsa n SER 149 N -3.72 0.47 -0.65 0.00 2.88 0.25 -4.17 113.62 108.68 1xsa n SER 149 Ca -0.02 0.38 0.00 0.00 -1.33 0.00 0.00 58.87 57.89 1xsa n SER 149 Cb 0.15 -0.41 0.00 0.00 -0.75 0.00 0.00 64.21 63.19 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 -1.88 0.00 0.39 2.46 5.41 0.27 -4.90 119.36 121.11 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 0.39 0.00 0.19 0.00 -0.71 0.00 0.00 39.64 39.51 1xsa n ILE 150 CO 0.00 0.00 0.00 1.21 0.00 0.00 0.00 176.55 177.76 1xsa n GLU 151 N 0.00 2.47 -0.14 0.38 2.13 -1.26 -4.08 120.64 120.14 1xsa n GLU 151 Ca 0.00 -1.50 -0.11 0.00 0.66 0.00 0.00 57.16 56.21 1xsa n GLU 151 Cb 0.00 -1.61 -0.01 0.00 0.27 0.00 0.00 31.44 30.09 1xsa n GLU 151 CO 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 177.13 176.72 1xsa h ALA 152 N 3.34 0.59 0.00 4.31 0.00 -1.82 -3.51 119.26 122.16 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 0.91 -0.15 0.00 0.00 0.00 0.00 0.00 17.79 18.55 1xsa h ALA 152 CO 0.13 0.49 0.00 1.47 0.00 0.00 0.00 179.25 181.35