#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 4.12 0.15 1.61 0.04 -1.26 -5.02 135.00 134.64 1xsa s PRO 2 Ca 0.00 1.72 -0.24 0.00 0.04 0.00 0.00 61.00 62.52 1xsa s PRO 2 Cb 0.00 -2.66 -0.08 0.00 0.04 0.00 0.00 34.50 31.81 1xsa s PRO 2 CO 0.00 -0.23 0.73 -0.51 0.04 0.00 0.00 177.00 177.03 1xsa s LEU 3 N -2.49 4.58 0.00 -3.56 1.43 -1.26 -4.96 118.68 112.42 1xsa s LEU 3 Ca 0.57 1.56 0.00 0.00 -1.03 0.00 0.00 54.13 55.22 1xsa s LEU 3 Cb -0.28 -3.21 0.00 0.00 0.03 0.00 0.00 46.19 42.74 1xsa s LEU 3 CO 0.35 0.22 0.00 0.61 0.23 0.00 0.00 176.35 177.76 1xsa n GLY 4 N 1.61 -0.81 3.65 -3.19 0.00 -1.26 -4.22 105.19 100.97 1xsa n GLY 4 Ca -0.07 -0.25 -0.31 0.00 0.00 0.00 0.00 46.02 45.40 1xsa n GLY 4 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1xsa s SER 5 N -4.00 2.65 0.33 1.61 0.01 -1.26 -4.77 113.70 108.28 1xsa s SER 5 Ca 0.00 2.09 0.00 0.00 1.31 0.00 0.00 55.95 59.35 1xsa s SER 5 Cb 0.00 -2.53 0.00 0.00 0.21 0.00 0.00 66.02 63.70 1xsa s SER 5 CO 0.00 -3.25 0.00 0.23 0.41 0.00 0.00 173.24 170.63 1xsa n MET 6 N -4.33 -2.21 -3.50 12.44 2.81 -1.26 -4.90 117.12 116.18 1xsa n MET 6 Ca 0.11 1.73 -0.36 0.00 -1.81 0.00 0.00 57.70 57.36 1xsa n MET 6 Cb 0.52 -2.20 -0.06 0.00 -0.71 0.00 0.00 33.22 30.77 1xsa n MET 6 CO 0.00 0.00 0.00 0.00 1.51 0.00 0.00 175.97 177.48 1xsa s ALA 7 N -4.62 3.69 0.00 3.04 0.00 -1.26 -4.96 121.76 117.65 1xsa s ALA 7 Ca 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 51.96 51.70 1xsa s ALA 7 Cb 0.00 -2.37 0.00 0.00 0.00 0.00 0.00 23.12 20.75 1xsa s ALA 7 CO 0.00 0.51 0.00 1.28 0.00 0.00 0.00 175.76 177.55 1xsa n LEU 8 N 1.25 0.00 -4.25 0.00 4.77 -1.26 -5.03 117.00 112.47 1xsa n LEU 8 Ca -0.10 0.00 -0.35 0.00 -0.03 0.00 0.00 56.01 55.53 1xsa n LEU 8 Cb 0.52 0.00 -0.14 0.00 -2.33 0.00 0.00 43.42 41.47 1xsa n LEU 8 CO 0.40 -0.44 -0.37 -0.60 -1.33 0.00 0.00 177.39 175.05 1xsa s ARG 9 N -0.89 3.00 0.51 3.23 3.52 -1.26 -1.07 118.95 125.99 1xsa s ARG 9 Ca 0.00 -0.88 0.06 0.00 -0.13 0.00 0.00 55.73 54.78 1xsa s ARG 9 Cb 0.00 -3.08 0.01 0.00 -1.56 0.00 0.00 34.95 30.33 1xsa s ARG 9 CO 0.00 -0.37 0.33 0.00 -0.81 0.00 0.00 175.30 174.45 1xsa s ALA 10 N 1.40 4.24 -0.03 6.12 0.00 0.29 -2.05 121.76 131.73 1xsa s ALA 10 Ca 0.02 -1.37 -0.04 0.00 0.00 0.00 0.00 51.96 50.57 1xsa s ALA 10 Cb -0.16 -0.63 0.01 0.00 0.00 0.00 0.00 23.12 22.33 1xsa s ALA 10 CO -0.03 -0.34 0.10 0.00 0.00 0.00 0.00 175.76 175.49 1xsa s GLY 12 N -0.14 1.69 -0.12 0.00 0.00 0.99 -3.50 107.32 106.23 1xsa s GLY 12 Ca -0.02 -1.77 0.02 0.00 0.00 0.00 0.00 44.72 42.94 1xsa s GLY 12 CO 0.00 -1.37 -0.19 1.08 0.00 0.00 0.00 173.10 172.63 1xsa s LEU 13 N -3.22 2.37 -0.98 0.66 1.43 -1.07 -1.27 118.68 116.59 1xsa s LEU 13 Ca 0.38 -0.47 -0.24 0.00 -1.03 0.00 0.00 54.13 52.78 1xsa s LEU 13 Cb 0.05 -1.51 -0.01 0.00 0.03 0.00 0.00 46.19 44.75 1xsa s LEU 13 CO 0.17 0.14 1.78 -0.63 0.23 0.00 0.00 176.35 178.04 1xsa s ILE 14 N 0.47 3.63 0.16 -0.59 -1.09 1.63 -4.45 121.20 120.95 1xsa s ILE 14 Ca -0.13 -0.60 -0.28 0.00 -2.23 0.00 0.00 60.65 57.41 1xsa s ILE 14 Cb -0.17 -4.43 -0.07 0.00 -1.58 0.00 0.00 42.46 36.21 1xsa s ILE 14 CO 0.05 -1.31 0.89 -0.63 -1.23 0.00 0.00 174.94 172.71 1xsa s ILE 15 N 8.27 4.35 0.07 2.92 1.01 -1.26 -1.11 121.20 135.45 1xsa s ILE 15 Ca 0.62 1.95 -0.20 0.00 0.00 0.00 0.00 60.65 63.02 1xsa s ILE 15 Cb -0.04 -4.26 0.04 0.00 0.01 0.00 0.00 42.46 38.21 1xsa s ILE 15 CO -0.02 0.43 0.46 0.72 0.00 0.00 0.00 174.94 176.53 1xsa s PHE 16 N -0.67 -0.33 -0.05 3.97 -0.12 -0.66 -2.21 117.98 117.92 1xsa s PHE 16 Ca 0.41 0.26 0.03 0.00 -0.05 0.00 0.00 56.93 57.58 1xsa s PHE 16 Cb -0.24 0.29 0.01 0.00 -0.63 0.00 0.00 43.02 42.45 1xsa s PHE 16 CO 0.29 -0.64 -0.12 0.50 -0.05 0.00 0.00 175.22 175.20 1xsa s ARG 17 N -2.79 1.53 -0.11 1.99 6.06 -0.64 -2.92 118.95 122.07 1xsa s ARG 17 Ca -0.03 -0.41 -0.09 0.00 -2.50 0.00 0.00 55.73 52.70 1xsa s ARG 17 Cb -0.00 -1.31 -0.04 0.00 0.06 0.00 0.00 34.95 33.66 1xsa s ARG 17 CO -0.05 0.08 0.19 -0.98 -2.50 0.00 0.00 175.30 172.04 1xsa s ARG 18 N 0.47 3.58 0.64 5.12 1.70 -1.25 -1.47 118.95 127.75 1xsa s ARG 18 Ca -0.10 -0.04 0.02 0.00 -0.47 0.00 0.00 55.73 55.14 1xsa s ARG 18 Cb -0.14 -3.21 0.12 0.00 -0.57 0.00 0.00 34.95 31.15 1xsa s ARG 18 CO 0.03 0.72 0.88 0.00 -1.08 0.00 0.00 175.30 175.85 1xsa h LEU 20 N 0.00 0.13 -8.06 0.00 3.38 -1.99 -3.43 115.31 105.35 1xsa h LEU 20 Ca -0.29 0.06 -0.31 0.00 0.09 0.00 0.00 57.88 57.42 1xsa h LEU 20 Cb 1.15 0.05 -0.25 0.00 0.09 0.00 0.00 40.66 41.70 1xsa h LEU 20 CO 0.34 0.11 -0.75 -0.63 0.09 0.00 0.00 178.44 177.60 1xsa s ILE 21 N -6.14 0.51 -0.19 1.22 1.09 -1.26 -5.10 121.20 111.33 1xsa s ILE 21 Ca -0.13 -0.68 -0.29 0.00 -1.10 0.00 0.00 60.65 58.45 1xsa s ILE 21 Cb 0.14 -0.51 -0.01 0.00 -1.06 0.00 0.00 42.46 41.02 1xsa s ILE 21 CO 0.72 -0.13 1.22 -2.84 -0.10 0.00 0.00 174.94 173.82 1xsa s PRO 22 N -0.88 4.21 0.00 2.79 0.02 -1.26 -3.94 135.00 135.94 1xsa s PRO 22 Ca -0.04 1.57 0.00 0.00 0.02 0.00 0.00 61.00 62.55 1xsa s PRO 22 Cb -0.06 -3.75 0.00 0.00 0.02 0.00 0.00 34.50 30.71 1xsa s PRO 22 CO 0.00 -0.73 0.00 1.63 -0.33 0.00 0.00 177.00 177.57 1xsa n LYS 23 N 6.62 0.00 0.05 5.54 4.76 -1.26 -4.71 118.16 129.15 1xsa n LYS 23 Ca 0.14 0.00 0.00 0.00 -2.87 0.00 0.00 58.31 55.58 1xsa n LYS 23 Cb 0.45 -0.01 0.00 0.00 -1.84 0.00 0.00 35.03 33.63 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 0.00 0.36 -0.18 3.14 -1.26 -4.69 118.33 115.69 1xsa n VAL 24 Ca 0.00 0.00 0.12 0.00 -2.96 0.00 0.00 64.34 61.50 1xsa n VAL 24 Cb 0.00 0.00 0.13 0.00 -1.06 0.00 0.00 33.84 32.91 1xsa n VAL 24 CO 0.00 0.00 0.00 -0.78 -6.46 0.00 0.00 176.83 169.59 1xsa h ASP 25 N 0.00 0.00 0.00 6.55 3.58 -2.04 -3.34 116.42 121.17 1xsa h ASP 25 Ca 0.00 -0.09 -0.22 0.00 0.42 0.00 0.00 57.03 57.15 1xsa h ASP 25 Cb 0.00 0.00 -0.04 0.00 1.72 0.00 0.00 39.33 41.01 1xsa h ASP 25 CO 0.00 0.04 -1.82 -3.20 -2.88 0.00 0.00 179.24 171.38 1xsa n ASN 26 N -2.48 2.49 -1.53 2.28 5.15 -1.26 -4.89 115.26 115.02 1xsa n ASN 26 Ca 0.02 -0.04 0.00 0.00 -0.60 0.00 0.00 54.58 53.96 1xsa n ASN 26 Cb 0.49 0.27 0.00 0.00 -0.53 0.00 0.00 39.78 40.01 1xsa n ASN 26 CO 0.00 0.00 0.00 0.59 1.40 0.00 0.00 177.26 179.25 1xsa n ASN 27 N -2.68 -7.13 0.24 1.20 3.02 -1.26 -4.50 115.26 104.15 1xsa n ASN 27 Ca -0.23 1.34 0.09 0.00 -0.03 0.00 0.00 54.58 55.76 1xsa n ASN 27 Cb 0.83 -4.52 0.60 0.00 -0.61 0.00 0.00 39.78 36.08 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 0.77 1.37 -2.85 5.41 0.00 -1.84 -3.41 119.26 118.71 1xsa h ALA 28 Ca 0.00 -0.17 -0.59 0.00 0.00 0.00 0.00 54.91 54.16 1xsa h ALA 28 Cb 0.46 -0.03 -0.07 0.00 0.00 0.00 0.00 17.79 18.15 1xsa h ALA 28 CO 0.00 0.23 -0.17 0.42 0.00 0.00 0.00 179.25 179.73 1xsa s ILE 29 N -4.25 5.12 0.10 0.00 -1.09 -1.26 1.00 121.20 120.82 1xsa s ILE 29 Ca -0.03 0.90 0.03 0.00 -2.23 0.00 0.00 60.65 59.32 1xsa s ILE 29 Cb 0.14 -3.77 -0.04 0.00 -1.58 0.00 0.00 42.46 37.21 1xsa s ILE 29 CO 0.64 0.42 -0.09 -1.61 -1.23 0.00 0.00 174.94 173.07 1xsa s GLU 30 N -0.02 0.84 0.03 2.79 2.02 -0.54 -4.46 118.70 119.36 1xsa s GLU 30 Ca 0.25 -1.21 0.04 0.00 0.02 0.00 0.00 54.97 54.07 1xsa s GLU 30 Cb -0.16 -0.44 -0.04 0.00 0.10 0.00 0.00 34.13 33.60 1xsa s GLU 30 CO 0.11 0.05 -0.05 -0.06 0.02 0.00 0.00 175.26 175.34 1xsa s PHE 31 N -2.76 2.92 -0.38 1.61 0.08 1.18 -1.61 117.98 119.02 1xsa s PHE 31 Ca 0.07 -0.03 -0.09 0.00 0.12 0.00 0.00 56.93 57.01 1xsa s PHE 31 Cb -0.01 -1.59 0.05 0.00 -0.57 0.00 0.00 43.02 40.90 1xsa s PHE 31 CO -0.01 0.41 0.19 -1.17 -0.10 0.00 0.00 175.22 174.54 1xsa s LEU 32 N -1.66 4.72 0.31 -0.37 2.96 -0.94 -0.62 118.68 123.09 1xsa s LEU 32 Ca 0.19 -1.22 0.08 0.00 -0.22 0.00 0.00 54.13 52.96 1xsa s LEU 32 Cb -0.11 -1.95 -0.04 0.00 0.50 0.00 0.00 46.19 44.59 1xsa s LEU 32 CO 0.10 -0.42 0.19 -0.76 -1.32 0.00 0.00 176.35 174.14 1xsa s LEU 33 N 1.45 3.48 -0.04 -0.68 1.43 -1.11 -4.65 118.68 118.56 1xsa s LEU 33 Ca 0.01 -0.55 0.05 0.00 -1.03 0.00 0.00 54.13 52.61 1xsa s LEU 33 Cb -0.21 -2.02 -0.01 0.00 0.03 0.00 0.00 46.19 43.98 1xsa s LEU 33 CO 0.04 -0.23 -0.20 -0.76 0.23 0.00 0.00 176.35 175.43 1xsa s LEU 34 N -3.87 1.99 -0.32 1.79 1.43 0.21 -2.57 118.68 117.34 1xsa s LEU 34 Ca 0.37 -0.40 -0.08 0.00 -1.03 0.00 0.00 54.13 53.00 1xsa s LEU 34 Cb -0.05 -1.10 0.02 0.00 0.03 0.00 0.00 46.19 45.09 1xsa s LEU 34 CO 0.24 0.21 0.11 -1.58 0.23 0.00 0.00 176.35 175.56 1xsa s GLN 35 N -0.19 2.96 0.38 1.70 0.74 0.12 0.81 119.66 126.17 1xsa s GLN 35 Ca 0.00 -0.96 -0.27 0.00 0.05 0.00 0.00 55.36 54.19 1xsa s GLN 35 Cb -0.11 -3.46 -0.10 0.00 1.10 0.00 0.00 33.01 30.44 1xsa s GLN 35 CO 0.01 -0.53 1.35 0.00 -0.55 0.00 0.00 175.29 175.57 1xsa s ALA 36 N 1.49 3.39 -0.15 1.58 0.00 -0.78 -2.82 121.76 124.48 1xsa s ALA 36 Ca 0.02 1.33 0.22 0.00 0.00 0.00 0.00 51.96 53.53 1xsa s ALA 36 Cb -0.18 -3.52 -0.19 0.00 0.00 0.00 0.00 23.12 19.23 1xsa s ALA 36 CO 0.03 -0.85 0.73 0.45 0.00 0.00 0.00 175.76 176.12 1xsa n SER 37 N 0.36 0.37 -4.42 0.00 2.88 -1.26 -3.78 113.62 107.78 1xsa n SER 37 Ca 0.02 0.10 -0.43 0.00 -1.33 0.00 0.00 58.87 57.23 1xsa n SER 37 Cb 0.42 1.33 -0.09 0.00 -0.75 0.00 0.00 64.21 65.12 1xsa n SER 37 CO 0.00 0.00 0.00 -0.62 -1.23 0.00 0.00 175.04 173.19 1xsa s ASP 38 N -4.78 6.05 0.00 -3.46 2.15 -1.26 -4.76 116.67 110.60 1xsa s ASP 38 Ca -0.04 -1.07 0.00 0.00 0.43 0.00 0.00 52.55 51.87 1xsa s ASP 38 Cb 0.12 -2.14 0.00 0.00 -0.30 0.00 0.00 42.92 40.60 1xsa s ASP 38 CO 0.86 -0.50 0.00 0.61 -0.17 0.00 0.00 175.17 175.97 1xsa n GLY 39 N 5.14 0.75 0.00 2.66 0.00 -1.26 -4.79 105.19 107.68 1xsa n GLY 39 Ca -0.11 -0.57 0.00 0.00 0.00 0.00 0.00 46.02 45.33 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 0.46 -2.04 -0.61 -0.00 -1.26 -5.05 119.36 110.86 1xsa n ILE 40 Ca 0.00 -0.66 -0.03 0.00 -0.00 0.00 0.00 62.75 62.06 1xsa n ILE 40 Cb 0.00 0.83 0.00 0.00 -0.00 0.00 0.00 39.64 40.48 1xsa n ILE 40 CO 0.00 0.00 0.00 1.41 -0.00 0.00 0.00 176.55 177.96 1xsa n HIS 41 N -0.23 -1.46 -4.80 4.28 8.25 -1.25 -5.06 115.22 114.95 1xsa n HIS 41 Ca 0.00 0.60 -0.27 0.00 -0.26 0.00 0.00 57.72 57.79 1xsa n HIS 41 Cb 0.17 -2.55 -0.15 0.00 1.12 0.00 0.00 29.99 28.58 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 -1.49 1.92 0.08 4.41 -3.43 -1.25 -4.90 115.29 110.62 1xsa s HIS 42 Ca 0.09 -0.38 -0.20 0.00 -0.80 0.00 0.00 55.06 53.77 1xsa s HIS 42 Cb -0.02 -1.17 -0.07 0.00 -1.43 0.00 0.00 32.58 29.89 1xsa s HIS 42 CO 0.31 0.06 0.59 -1.58 -2.00 0.00 0.00 174.74 172.13 1xsa s TRP 43 N -0.72 3.81 -0.10 0.38 0.52 -1.26 -1.86 118.94 119.71 1xsa s TRP 43 Ca 0.08 1.31 -0.31 0.00 0.02 0.00 0.00 56.10 57.21 1xsa s TRP 43 Cb -0.09 -2.53 0.10 0.00 -1.15 0.00 0.00 33.47 29.80 1xsa s TRP 43 CO 0.01 0.57 0.83 -0.08 0.02 0.00 0.00 176.95 178.31 1xsa s THR 44 N -1.07 0.00 0.77 2.01 -1.32 0.24 -4.67 115.64 111.60 1xsa s THR 44 Ca 0.30 0.00 -0.11 0.00 -1.21 0.00 0.00 61.69 60.67 1xsa s THR 44 Cb -0.20 -1.00 0.05 0.00 -1.51 0.00 0.00 72.50 69.85 1xsa s THR 44 CO 0.20 0.00 1.08 -2.16 -2.21 0.00 0.00 174.62 171.53 1xsa s PRO 45 N -1.14 2.30 -0.54 7.08 0.04 -1.26 0.64 135.00 142.12 1xsa s PRO 45 Ca -0.06 0.78 -0.29 0.00 0.04 0.00 0.00 61.00 61.47 1xsa s PRO 45 Cb -0.00 -1.93 -0.11 0.00 0.04 0.00 0.00 34.50 32.50 1xsa s PRO 45 CO 0.06 -1.50 2.42 -2.30 0.04 0.00 0.00 177.00 175.71 1xsa n PRO 46 N -3.38 0.92 -3.64 0.56 -0.02 -1.26 -4.84 135.00 123.34 1xsa n PRO 46 Ca 0.07 0.10 -0.07 0.00 -2.02 0.00 0.00 63.50 61.59 1xsa n PRO 46 Cb 0.55 -2.84 -0.07 0.00 -0.02 0.00 0.00 33.50 31.13 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 7.86 0.64 0.00 -0.52 -2.85 -1.26 -2.60 119.74 121.01 1xsa s LYS 47 Ca 1.08 1.07 0.00 0.00 -1.00 0.00 0.00 55.97 57.13 1xsa s LYS 47 Cb -0.55 0.15 0.00 0.00 -2.06 0.00 0.00 37.83 35.37 1xsa s LYS 47 CO 0.36 -0.13 0.00 0.41 0.10 0.00 0.00 175.35 176.09 1xsa n GLY 48 N 4.01 1.30 3.22 0.59 0.00 -1.25 -4.98 105.19 108.07 1xsa n GLY 48 Ca -0.19 0.00 -0.09 0.00 0.00 0.00 0.00 46.02 45.74 1xsa n GLY 48 CO 0.00 0.00 0.00 -1.58 0.00 0.00 0.00 173.32 171.74 1xsa s HIS 49 N 1.87 0.35 -0.24 1.61 2.46 -1.26 -4.52 115.29 115.56 1xsa s HIS 49 Ca 0.00 -0.77 -0.10 0.00 0.47 0.00 0.00 55.06 54.65 1xsa s HIS 49 Cb 0.00 -0.15 -0.05 0.00 -0.13 0.00 0.00 32.58 32.25 1xsa s HIS 49 CO 0.00 -0.56 0.16 0.54 -2.47 0.00 0.00 174.74 172.40 1xsa s VAL 50 N -3.92 5.32 0.30 0.89 0.11 -0.87 -4.76 120.40 117.47 1xsa s VAL 50 Ca 0.10 0.16 0.06 0.00 -2.93 0.00 0.00 61.98 59.38 1xsa s VAL 50 Cb 0.05 -3.48 -0.02 0.00 -1.53 0.00 0.00 36.38 31.41 1xsa s VAL 50 CO -0.07 0.35 0.40 -1.61 -3.33 0.00 0.00 175.10 170.84 1xsa s GLU 51 N 1.06 3.15 0.00 1.54 2.02 -1.26 -4.45 118.70 120.77 1xsa s GLU 51 Ca 0.07 -0.98 0.01 0.00 0.02 0.00 0.00 54.97 54.10 1xsa s GLU 51 Cb -0.14 -2.79 0.06 0.00 0.10 0.00 0.00 34.13 31.37 1xsa s GLU 51 CO 0.04 0.19 0.29 -0.35 0.02 0.00 0.00 175.26 175.45 1xsa n PRO 52 N -1.52 0.18 -0.00 0.39 -0.04 -1.26 -1.92 135.00 130.83 1xsa n PRO 52 Ca -0.03 0.00 -0.00 0.00 -0.04 0.00 0.00 63.50 63.43 1xsa n PRO 52 Cb 0.58 -1.09 -0.00 0.00 -0.04 0.00 0.00 33.50 32.95 1xsa n PRO 52 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1xsa n GLY 53 N -0.38 -0.02 3.94 0.55 0.00 -1.26 -5.04 105.19 102.98 1xsa n GLY 53 Ca 0.01 -0.01 -0.25 0.00 0.00 0.00 0.00 46.02 45.77 1xsa n GLY 53 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 1xsa s GLU 54 N -2.01 3.50 0.77 1.61 -1.05 -0.81 -5.11 118.70 115.61 1xsa s GLU 54 Ca -0.00 -0.42 -0.03 0.00 -0.15 0.00 0.00 54.97 54.37 1xsa s GLU 54 Cb 0.00 -2.79 0.15 0.00 -0.44 0.00 0.00 34.13 31.05 1xsa s GLU 54 CO 0.01 0.32 1.06 0.34 0.95 0.00 0.00 175.26 177.95 1xsa s ASP 55 N -3.61 4.04 0.01 0.83 3.68 -1.26 -4.45 116.67 115.90 1xsa s ASP 55 Ca 0.38 -0.35 -0.19 0.00 2.13 0.00 0.00 52.55 54.52 1xsa s ASP 55 Cb -0.10 0.08 -0.11 0.00 -1.45 0.00 0.00 42.92 41.35 1xsa s ASP 55 CO 0.31 -2.08 0.98 0.44 0.13 0.00 0.00 175.17 174.95 1xsa h ASP 56 N -0.75 -0.59 -0.40 -0.34 3.45 -1.98 0.17 116.42 115.97 1xsa h ASP 56 Ca -0.36 0.02 -0.11 0.00 0.43 0.00 0.00 57.03 57.00 1xsa h ASP 56 Cb 1.26 0.15 -0.01 0.00 -0.56 0.00 0.00 39.33 40.17 1xsa h ASP 56 CO 0.38 -0.31 -0.19 0.25 -1.57 0.00 0.00 179.24 177.80 1xsa h LEU 57 N -0.93 0.86 -1.50 1.55 5.85 -1.96 -1.62 115.31 117.57 1xsa h LEU 57 Ca -0.07 -0.40 0.12 0.00 0.84 0.00 0.00 57.88 58.37 1xsa h LEU 57 Cb 0.53 -0.24 -0.05 0.00 0.37 0.00 0.00 40.66 41.28 1xsa h LEU 57 CO 0.12 1.07 0.49 -0.33 -0.34 0.00 0.00 178.44 179.45 1xsa h GLU 58 N 0.65 0.51 -0.34 1.25 4.39 -1.95 0.81 114.58 119.91 1xsa h GLU 58 Ca 0.09 -0.03 -0.05 0.00 0.34 0.00 0.00 59.36 59.71 1xsa h GLU 58 Cb 0.74 -0.12 -0.01 0.00 -0.10 0.00 0.00 28.75 29.26 1xsa h GLU 58 CO 0.06 0.34 0.00 1.15 -1.16 0.00 0.00 179.01 179.40 1xsa h THR 59 N 0.53 1.26 -0.20 1.13 2.02 0.03 0.97 112.91 118.64 1xsa h THR 59 Ca 0.36 -0.96 -0.00 0.00 0.77 0.00 0.00 66.41 66.58 1xsa h THR 59 Cb 0.66 1.22 -0.01 0.00 -1.74 0.00 0.00 68.15 68.27 1xsa h THR 59 CO -0.12 0.31 0.11 0.00 0.37 0.00 0.00 175.52 176.19 1xsa h ALA 60 N 0.86 0.25 -0.77 6.16 0.00 0.47 0.68 119.26 126.91 1xsa h ALA 60 Ca 0.10 -0.05 0.00 0.00 0.00 0.00 0.00 54.91 54.96 1xsa h ALA 60 Cb 0.44 -0.08 -0.04 0.00 0.00 0.00 0.00 17.79 18.12 1xsa h ALA 60 CO 0.02 -0.22 0.50 -0.07 0.00 0.00 0.00 179.25 179.48 1xsa h LEU 61 N 0.22 0.89 -0.14 0.00 3.38 0.72 1.60 115.31 121.98 1xsa h LEU 61 Ca 0.07 -0.03 -0.01 0.00 0.09 0.00 0.00 57.88 58.00 1xsa h LEU 61 Cb 0.06 -0.22 -0.01 0.00 0.09 0.00 0.00 40.66 40.58 1xsa h LEU 61 CO -0.01 0.66 0.05 -0.09 0.09 0.00 0.00 178.44 179.13 1xsa h ARG 62 N 1.05 0.21 0.00 1.13 2.43 0.23 -2.61 114.38 116.82 1xsa h ARG 62 Ca 0.28 -0.04 -0.11 0.00 -0.81 0.00 0.00 59.98 59.29 1xsa h ARG 62 Cb -0.10 -0.03 -0.02 0.00 -0.42 0.00 0.00 29.97 29.40 1xsa h ARG 62 CO -0.06 0.34 -0.53 0.00 -1.51 0.00 0.00 179.97 178.21 1xsa h ALA 63 N 0.87 0.99 -0.43 2.80 0.00 0.12 -2.71 119.26 120.90 1xsa h ALA 63 Ca 0.05 -0.48 0.08 0.00 0.00 0.00 0.00 54.91 54.55 1xsa h ALA 63 Cb 0.21 -0.09 -0.07 0.00 0.00 0.00 0.00 17.79 17.85 1xsa h ALA 63 CO -0.00 0.66 0.02 1.15 0.00 0.00 0.00 179.25 181.08 1xsa h THR 64 N 0.00 0.70 0.01 0.00 2.02 0.27 1.24 112.91 117.14 1xsa h THR 64 Ca -0.01 -0.05 -0.04 0.00 0.77 0.00 0.00 66.41 67.09 1xsa h THR 64 Cb 1.02 0.55 0.00 0.00 -1.74 0.00 0.00 68.15 67.99 1xsa h THR 64 CO 0.07 0.02 -0.17 0.06 0.37 0.00 0.00 175.52 175.88 1xsa h GLN 65 N 0.13 0.10 -0.38 6.66 3.07 -0.64 -2.67 115.11 121.39 1xsa h GLN 65 Ca 0.21 -0.12 -0.06 0.00 0.09 0.00 0.00 58.65 58.78 1xsa h GLN 65 Cb 0.30 0.04 -0.01 0.00 0.08 0.00 0.00 27.48 27.88 1xsa h GLN 65 CO -0.33 0.91 0.02 1.49 0.09 0.00 0.00 178.83 181.00 1xsa h GLU 66 N -0.66 0.66 -0.38 0.06 4.81 -1.25 5.19 114.58 123.01 1xsa h GLU 66 Ca -0.02 -0.20 -0.14 0.00 -0.13 0.00 0.00 59.36 58.87 1xsa h GLU 66 Cb 0.97 -0.06 -0.01 0.00 0.63 0.00 0.00 28.75 30.28 1xsa h GLU 66 CO 0.03 0.75 -0.31 0.93 -0.73 0.00 0.00 179.01 179.68 1xsa h GLU 67 N 0.48 0.83 0.00 1.92 4.39 0.14 -2.82 114.58 119.52 1xsa h GLU 67 Ca 0.11 -0.39 0.00 0.00 0.34 0.00 0.00 59.36 59.42 1xsa h GLU 67 Cb 0.44 -0.01 0.00 0.00 -0.10 0.00 0.00 28.75 29.08 1xsa h GLU 67 CO 0.02 1.02 -0.89 0.00 -1.16 0.00 0.00 179.01 177.99 1xsa n ALA 68 N -2.52 1.82 0.00 3.43 0.00 -1.03 -4.52 120.51 117.69 1xsa n ALA 68 Ca -0.01 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.43 1xsa n ALA 68 Cb 0.49 0.07 0.00 0.00 0.00 0.00 0.00 19.45 20.01 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 2.40 0.80 3.67 0.00 0.00 1.69 0.32 105.19 114.07 1xsa n GLY 69 Ca 0.00 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.65 1xsa n GLY 69 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1xsa s ILE 70 N -2.00 5.28 0.38 -0.61 1.01 -1.08 -4.22 121.20 119.96 1xsa s ILE 70 Ca 0.00 0.47 0.00 0.00 0.00 0.00 0.00 60.65 61.12 1xsa s ILE 70 Cb 0.00 -3.62 -0.03 0.00 0.01 0.00 0.00 42.46 38.82 1xsa s ILE 70 CO 0.00 0.30 0.59 -1.83 0.00 0.00 0.00 174.94 174.00 1xsa s GLU 71 N 1.13 3.41 0.56 2.79 -1.05 -1.26 -0.53 118.70 123.74 1xsa s GLU 71 Ca 0.14 -0.33 0.30 0.00 -0.15 0.00 0.00 54.97 54.93 1xsa s GLU 71 Cb -0.14 -2.62 1.65 0.00 -0.44 0.00 0.00 34.13 32.58 1xsa s GLU 71 CO 0.06 0.04 2.15 0.00 0.95 0.00 0.00 175.26 178.46 1xsa h ALA 72 N 0.65 1.29 -0.83 -0.84 0.00 -1.88 -2.37 119.26 115.28 1xsa h ALA 72 Ca -0.49 -0.06 0.17 0.00 0.00 0.00 0.00 54.91 54.52 1xsa h ALA 72 Cb 1.22 -0.01 -0.06 0.00 0.00 0.00 0.00 17.79 18.94 1xsa h ALA 72 CO 0.60 0.09 0.55 0.78 0.00 0.00 0.00 179.25 181.27 1xsa h GLY 73 N 0.61 0.87 -2.02 0.00 0.00 -2.00 0.16 103.07 100.69 1xsa h GLY 73 Ca -0.00 -0.21 0.00 0.00 0.00 0.00 0.00 47.33 47.12 1xsa h GLY 73 CO 0.01 0.04 0.00 0.61 0.00 0.00 0.00 176.54 177.20 1xsa n GLN 74 N -4.51 2.33 -4.45 4.80 10.64 -0.90 -4.93 117.38 120.37 1xsa n GLN 74 Ca 0.17 -2.03 -0.30 0.00 -1.83 0.00 0.00 57.00 53.00 1xsa n GLN 74 Cb 0.57 -1.47 -0.11 0.00 -0.86 0.00 0.00 30.24 28.37 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 -1.77 2.83 -0.16 2.61 1.43 0.54 -2.16 118.68 122.01 1xsa s LEU 75 Ca 0.31 -0.40 0.01 0.00 -1.03 0.00 0.00 54.13 53.03 1xsa s LEU 75 Cb 0.21 -1.65 0.01 0.00 0.03 0.00 0.00 46.19 44.78 1xsa s LEU 75 CO 0.30 0.22 -0.19 0.28 0.23 0.00 0.00 176.35 177.19 1xsa s THR 76 N -1.05 2.23 -0.46 5.49 -1.32 -0.93 -4.82 115.64 114.77 1xsa s THR 76 Ca 0.17 -0.91 -0.29 0.00 -1.21 0.00 0.00 61.69 59.46 1xsa s THR 76 Cb -0.11 -1.92 0.03 0.00 -1.51 0.00 0.00 72.50 68.99 1xsa s THR 76 CO 0.09 0.54 1.11 -0.63 -2.21 0.00 0.00 174.62 173.51 1xsa s ILE 77 N 0.95 4.26 0.44 5.08 -1.09 -1.26 -2.31 121.20 127.27 1xsa s ILE 77 Ca -0.03 1.22 0.17 0.00 -2.23 0.00 0.00 60.65 59.77 1xsa s ILE 77 Cb -0.15 -4.57 0.20 0.00 -1.58 0.00 0.00 42.46 36.36 1xsa s ILE 77 CO -0.04 -0.94 1.99 0.40 -1.23 0.00 0.00 174.94 175.12 1xsa h ILE 78 N 6.17 1.02 0.00 2.92 5.03 -1.57 -3.47 117.51 127.62 1xsa h ILE 78 Ca -0.23 -0.67 0.00 0.00 -0.12 0.00 0.00 64.86 63.85 1xsa h ILE 78 Cb 1.06 1.37 0.00 0.00 -3.03 0.00 0.00 36.82 36.22 1xsa h ILE 78 CO 1.11 0.18 0.00 -0.62 -0.68 0.00 0.00 178.15 178.14 1xsa n GLU 79 N -4.16 0.00 0.00 2.37 1.02 -1.23 -4.74 120.64 113.90 1xsa n GLU 79 Ca -0.02 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.12 1xsa n GLU 79 Cb 0.26 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 31.68 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 3.48 0.62 0.00 -1.26 -4.36 105.19 103.67 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 3.15 -0.26 1.61 2.19 -1.26 -5.04 117.98 118.37 1xsa s PHE 81 Ca 0.00 -0.31 -0.03 0.00 0.33 0.00 0.00 56.93 56.92 1xsa s PHE 81 Cb 0.00 -2.31 0.15 0.00 -1.31 0.00 0.00 43.02 39.54 1xsa s PHE 81 CO 0.00 -0.33 0.45 0.21 1.83 0.00 0.00 175.22 177.38 1xsa s LYS 82 N 1.66 0.41 0.18 10.12 2.36 -1.26 -3.97 119.74 129.24 1xsa s LYS 82 Ca 0.06 0.73 -0.11 0.00 -2.55 0.00 0.00 55.97 54.10 1xsa s LYS 82 Cb -0.16 -0.10 -0.00 0.00 -1.05 0.00 0.00 37.83 36.52 1xsa s LYS 82 CO 0.06 -0.60 0.34 1.03 1.55 0.00 0.00 175.35 177.74 1xsa s ARG 83 N 2.65 1.24 -0.83 4.03 1.81 -1.26 -5.03 118.95 121.57 1xsa s ARG 83 Ca 0.14 -1.15 -0.26 0.00 -1.72 0.00 0.00 55.73 52.74 1xsa s ARG 83 Cb -0.15 0.41 0.03 0.00 -0.45 0.00 0.00 34.95 34.79 1xsa s ARG 83 CO -0.17 -0.48 1.36 -1.21 -0.68 0.00 0.00 175.30 174.12 1xsa s GLU 84 N -3.97 3.29 0.08 3.54 2.02 -1.26 -2.95 118.70 119.46 1xsa s GLU 84 Ca 0.17 -0.49 -0.31 0.00 0.02 0.00 0.00 54.97 54.36 1xsa s GLU 84 Cb 0.02 -4.57 -0.08 0.00 0.10 0.00 0.00 34.13 29.60 1xsa s GLU 84 CO 0.01 -2.21 1.60 -1.17 0.02 0.00 0.00 175.26 173.51 1xsa s LEU 85 N 5.66 4.36 -0.04 1.80 2.96 6.40 -4.54 118.68 135.28 1xsa s LEU 85 Ca 0.40 2.46 0.04 0.00 -0.22 0.00 0.00 54.13 56.81 1xsa s LEU 85 Cb -0.06 -3.57 -0.00 0.00 0.50 0.00 0.00 46.19 43.06 1xsa s LEU 85 CO 0.07 -0.85 -0.17 0.20 -1.32 0.00 0.00 176.35 174.28 1xsa s ASN 86 N 2.08 2.11 0.19 3.68 0.02 -1.26 0.22 114.94 121.98 1xsa s ASN 86 Ca 0.72 -0.34 -0.12 0.00 -1.02 0.00 0.00 52.86 52.09 1xsa s ASN 86 Cb -0.39 -0.54 0.00 0.00 0.02 0.00 0.00 41.25 40.34 1xsa s ASN 86 CO 0.31 0.16 0.39 -0.72 0.02 0.00 0.00 177.10 177.27 1xsa s TYR 87 N -0.02 0.26 -1.44 2.20 1.13 -1.20 -4.81 117.35 113.47 1xsa s TYR 87 Ca -0.02 -0.62 0.13 0.00 -1.41 0.00 0.00 57.07 55.15 1xsa s TYR 87 Cb -0.11 0.12 0.06 0.00 -1.10 0.00 0.00 41.96 40.93 1xsa s TYR 87 CO 0.02 -0.84 0.84 1.33 -2.51 0.00 0.00 175.55 174.39 1xsa n VAL 88 N -0.29 0.00 0.00 -3.49 0.24 -1.26 -2.16 118.33 111.37 1xsa n VAL 88 Ca -0.07 -0.45 0.00 0.00 -2.04 0.00 0.00 64.34 61.78 1xsa n VAL 88 Cb 0.63 1.22 0.00 0.00 -1.47 0.00 0.00 33.84 34.22 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 0.38 0.00 -0.26 2.33 0.00 -1.26 0.30 120.51 122.00 1xsa n ALA 89 Ca 0.07 0.00 -0.07 0.00 0.00 0.00 0.00 53.44 53.44 1xsa n ALA 89 Cb 0.30 0.00 0.05 0.00 0.00 0.00 0.00 19.45 19.80 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 1.11 0.00 0.00 3.08 -2.06 -3.45 114.38 113.07 1xsa h ARG 90 Ca 0.00 -0.23 0.00 0.00 0.07 0.00 0.00 59.98 59.82 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 0.95 0.00 0.09 -1.07 0.00 0.00 179.97 179.94 1xsa n ASN 91 N -4.29 0.00 -4.38 7.04 3.02 0.88 -5.12 115.26 112.40 1xsa n ASN 91 Ca 0.06 0.00 -0.37 0.00 -0.03 0.00 0.00 54.58 54.24 1xsa n ASN 91 Cb 0.22 0.00 -0.13 0.00 -0.61 0.00 0.00 39.78 39.26 1xsa n ASN 91 CO 0.00 0.00 0.00 -0.54 -2.62 0.00 0.00 177.26 174.10 1xsa s LYS 92 N 0.00 3.33 -0.02 3.52 -0.14 -0.70 -4.93 119.74 120.81 1xsa s LYS 92 Ca 0.00 -0.69 -0.30 0.00 -1.36 0.00 0.00 55.97 53.61 1xsa s LYS 92 Cb 0.00 -3.32 -0.05 0.00 -1.68 0.00 0.00 37.83 32.78 1xsa s LYS 92 CO 0.00 -0.33 1.39 -1.25 -0.76 0.00 0.00 175.35 174.41 1xsa s PRO 93 N 1.54 4.28 0.09 -1.68 0.04 -1.26 -4.21 135.00 133.80 1xsa s PRO 93 Ca 0.04 1.94 0.03 0.00 0.04 0.00 0.00 61.00 63.05 1xsa s PRO 93 Cb -0.16 -3.61 -0.04 0.00 0.04 0.00 0.00 34.50 30.74 1xsa s PRO 93 CO 0.02 -0.59 -0.08 0.15 0.04 0.00 0.00 177.00 176.54 1xsa s LYS 94 N 2.54 0.79 0.17 4.56 1.02 -0.92 -4.98 119.74 122.92 1xsa s LYS 94 Ca 0.63 -1.15 -0.19 0.00 0.02 0.00 0.00 55.97 55.28 1xsa s LYS 94 Cb -0.30 -0.37 -0.08 0.00 -0.52 0.00 0.00 37.83 36.56 1xsa s LYS 94 CO 0.26 0.04 0.66 0.99 -0.92 0.00 0.00 175.35 176.37 1xsa s THR 95 N -2.70 4.65 -0.08 2.17 2.01 -0.24 -3.23 115.64 118.23 1xsa s THR 95 Ca 0.05 1.19 -0.04 0.00 0.31 0.00 0.00 61.69 63.20 1xsa s THR 95 Cb -0.01 -3.86 0.04 0.00 0.01 0.00 0.00 72.50 68.68 1xsa s THR 95 CO -0.02 0.30 0.19 -0.69 -0.69 0.00 0.00 174.62 173.71 1xsa s VAL 96 N -1.41 -0.04 -0.15 3.82 1.01 0.58 0.11 120.40 124.32 1xsa s VAL 96 Ca 0.39 0.13 -0.04 0.00 0.00 0.00 0.00 61.98 62.45 1xsa s VAL 96 Cb -0.17 -0.30 -0.03 0.00 0.00 0.00 0.00 36.38 35.88 1xsa s VAL 96 CO 0.21 0.05 -0.01 -0.63 0.00 0.00 0.00 175.10 174.72 1xsa s ILE 97 N 0.98 4.19 -0.12 2.22 1.01 0.14 0.98 121.20 130.59 1xsa s ILE 97 Ca -0.07 -0.26 0.01 0.00 0.00 0.00 0.00 60.65 60.33 1xsa s ILE 97 Cb -0.09 -2.84 -0.01 0.00 0.01 0.00 0.00 42.46 39.53 1xsa s ILE 97 CO -0.06 0.51 -0.16 -0.31 0.00 0.00 0.00 174.94 174.93 1xsa s TYR 98 N 0.12 2.76 0.25 3.97 1.51 -1.15 0.33 117.35 125.13 1xsa s TYR 98 Ca 0.01 -0.75 0.10 0.00 -1.01 0.00 0.00 57.07 55.42 1xsa s TYR 98 Cb -0.13 -1.82 -0.04 0.00 -0.11 0.00 0.00 41.96 39.86 1xsa s TYR 98 CO 0.02 -0.27 -0.08 -1.58 -1.11 0.00 0.00 175.55 172.53 1xsa s TRP 99 N 0.37 2.56 -0.07 2.71 0.51 -0.40 -4.09 118.94 120.53 1xsa s TRP 99 Ca -0.12 -0.26 -0.23 0.00 -2.12 0.00 0.00 56.10 53.37 1xsa s TRP 99 Cb -0.16 -1.16 -0.04 0.00 -0.81 0.00 0.00 33.47 31.30 1xsa s TRP 99 CO 0.06 0.62 0.70 -0.51 -0.51 0.00 0.00 176.95 177.31 1xsa s LEU 100 N -3.42 4.31 0.01 2.99 1.43 -1.25 0.46 118.68 123.20 1xsa s LEU 100 Ca 0.29 1.18 0.01 0.00 -1.03 0.00 0.00 54.13 54.58 1xsa s LEU 100 Cb -0.07 -3.08 -0.01 0.00 0.03 0.00 0.00 46.19 43.07 1xsa s LEU 100 CO 0.17 -0.12 -0.03 0.00 0.23 0.00 0.00 176.35 176.60 1xsa s ALA 101 N 0.83 0.19 -0.03 4.21 0.00 -0.27 -1.31 121.76 125.40 1xsa s ALA 101 Ca 0.37 -0.25 0.06 0.00 0.00 0.00 0.00 51.96 52.14 1xsa s ALA 101 Cb -0.18 0.01 -0.01 0.00 0.00 0.00 0.00 23.12 22.94 1xsa s ALA 101 CO 0.18 -0.01 -0.23 -2.00 0.00 0.00 0.00 175.76 173.71 1xsa s GLU 102 N -0.49 2.02 -0.28 0.00 2.12 -0.98 -1.65 118.70 119.45 1xsa s GLU 102 Ca -0.04 -0.81 -0.17 0.00 0.36 0.00 0.00 54.97 54.31 1xsa s GLU 102 Cb -0.04 -1.85 -0.03 0.00 0.26 0.00 0.00 34.13 32.48 1xsa s GLU 102 CO -0.00 0.43 0.48 0.14 -0.54 0.00 0.00 175.26 175.77 1xsa s VAL 103 N -0.36 5.08 -1.26 3.70 -7.23 -1.15 -2.19 120.40 116.99 1xsa s VAL 103 Ca 0.04 0.73 0.19 0.00 -1.81 0.00 0.00 61.98 61.13 1xsa s VAL 103 Cb -0.10 -3.82 0.26 0.00 0.56 0.00 0.00 36.38 33.28 1xsa s VAL 103 CO 0.01 0.05 1.60 2.29 -0.31 0.00 0.00 175.10 178.74 1xsa n LYS 104 N 5.53 0.17 -3.50 4.82 2.85 -0.92 -4.29 118.16 122.83 1xsa n LYS 104 Ca -0.05 0.13 -0.42 0.00 -1.05 0.00 0.00 58.31 56.92 1xsa n LYS 104 Cb 0.50 -1.50 -0.08 0.00 -0.65 0.00 0.00 35.03 33.30 1xsa n LYS 104 CO 0.00 0.00 0.00 -0.51 -0.05 0.00 0.00 177.40 176.84 1xsa s ASP 105 N -2.74 5.82 0.51 -5.58 -0.00 -1.26 -4.91 116.67 108.51 1xsa s ASP 105 Ca 0.15 -1.85 0.23 0.00 -0.00 0.00 0.00 52.55 51.08 1xsa s ASP 105 Cb 0.13 -2.06 1.34 0.00 -0.00 0.00 0.00 42.92 42.33 1xsa s ASP 105 CO 0.31 -0.72 1.99 0.22 -0.00 0.00 0.00 175.17 176.97 1xsa h TYR 106 N 8.56 0.07 -0.59 4.23 5.03 -1.97 0.40 116.97 132.69 1xsa h TYR 106 Ca -0.23 0.00 -0.20 0.00 2.58 0.00 0.00 58.73 60.88 1xsa h TYR 106 Cb 1.08 -0.02 -0.12 0.00 1.55 0.00 0.00 36.73 39.22 1xsa h TYR 106 CO 0.66 0.03 0.19 -3.47 -1.32 0.00 0.00 178.16 174.25 1xsa n ASP 107 N -4.40 4.03 -4.32 -2.11 4.64 -1.26 -5.02 116.55 108.11 1xsa n ASP 107 Ca 0.10 -3.35 -0.40 0.00 -1.38 0.00 0.00 54.79 49.76 1xsa n ASP 107 Cb 0.58 -0.69 0.01 0.00 -1.04 0.00 0.00 41.12 39.97 1xsa n ASP 107 CO 0.00 0.00 0.00 0.55 -0.82 0.00 0.00 177.20 176.93 1xsa n VAL 108 N -0.55 0.69 -3.13 5.18 3.14 0.14 -4.83 118.33 118.97 1xsa n VAL 108 Ca 0.38 -0.50 -0.43 0.00 -2.96 0.00 0.00 64.34 60.82 1xsa n VAL 108 Cb 1.25 -0.16 -0.06 0.00 -1.06 0.00 0.00 33.84 33.81 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 -1.22 3.18 -1.11 1.45 2.56 -1.26 -4.97 118.70 117.32 1xsa s GLU 109 Ca 0.60 -0.69 -0.22 0.00 0.00 0.00 0.00 54.97 54.66 1xsa s GLU 109 Cb -0.54 -4.05 0.04 0.00 2.00 0.00 0.00 34.13 31.58 1xsa s GLU 109 CO 0.63 -1.17 1.63 0.42 -0.56 0.00 0.00 175.26 176.20 1xsa s ILE 110 N 2.77 3.91 -0.28 -3.70 -1.09 -1.26 -4.45 121.20 117.10 1xsa s ILE 110 Ca 0.18 -1.10 -0.26 0.00 -2.23 0.00 0.00 60.65 57.24 1xsa s ILE 110 Cb -0.17 -4.96 0.01 0.00 -1.58 0.00 0.00 42.46 35.75 1xsa s ILE 110 CO 0.14 -1.80 0.93 -0.13 -1.23 0.00 0.00 174.94 172.86 1xsa s ARG 111 N 5.06 4.10 -0.52 2.79 0.52 0.94 -4.75 118.95 127.08 1xsa s ARG 111 Ca 0.53 0.96 -0.19 0.00 -0.52 0.00 0.00 55.73 56.51 1xsa s ARG 111 Cb 0.01 -3.70 0.07 0.00 0.52 0.00 0.00 34.95 31.85 1xsa s ARG 111 CO -0.02 -0.70 0.62 -0.51 0.02 0.00 0.00 175.30 174.72 1xsa s LEU 112 N 3.19 5.07 0.98 2.53 1.43 -1.19 0.58 118.68 131.28 1xsa s LEU 112 Ca 0.39 -1.02 -0.12 0.00 -1.03 0.00 0.00 54.13 52.35 1xsa s LEU 112 Cb -0.14 -2.41 0.18 0.00 0.03 0.00 0.00 46.19 43.85 1xsa s LEU 112 CO 0.11 -0.91 1.09 -0.44 0.23 0.00 0.00 176.35 176.43 1xsa s SER 113 N 2.84 2.73 -0.98 2.29 0.01 -1.06 -4.68 113.70 114.85 1xsa s SER 113 Ca 0.14 1.26 -0.25 0.00 1.31 0.00 0.00 55.95 58.40 1xsa s SER 113 Cb -0.20 -1.93 -0.24 0.00 0.21 0.00 0.00 66.02 63.86 1xsa s SER 113 CO 0.11 -3.07 2.55 1.57 0.41 0.00 0.00 173.24 174.80 1xsa n HIS 114 N -4.14 0.46 0.00 2.43 -0.00 -1.26 -3.17 115.22 109.54 1xsa n HIS 114 Ca 0.05 0.27 0.00 0.00 0.46 0.00 0.00 57.72 58.50 1xsa n HIS 114 Cb 0.57 -1.92 0.00 0.00 -0.12 0.00 0.00 29.99 28.51 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 7.77 0.00 -4.65 1.57 2.13 -1.26 -5.08 120.64 121.12 1xsa n GLU 115 Ca 0.65 0.00 -0.34 0.00 0.66 0.00 0.00 57.16 58.13 1xsa n GLU 115 Cb 0.08 0.00 -0.11 0.00 0.27 0.00 0.00 31.44 31.68 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 2.91 -0.17 4.31 3.76 -1.19 -4.10 115.29 120.81 1xsa s HIS 116 Ca 0.00 0.00 0.02 0.00 -0.15 0.00 0.00 55.06 54.93 1xsa s HIS 116 Cb 0.00 -1.70 0.06 0.00 1.11 0.00 0.00 32.58 32.04 1xsa s HIS 116 CO 0.00 0.31 1.04 1.04 -0.85 0.00 0.00 174.74 176.29 1xsa n GLN 117 N 2.24 2.97 -3.87 1.40 6.02 -1.23 -4.59 117.38 120.31 1xsa n GLN 117 Ca -0.18 -1.60 -0.14 0.00 -0.01 0.00 0.00 57.00 55.07 1xsa n GLN 117 Cb 0.53 -1.05 -0.15 0.00 1.02 0.00 0.00 30.24 30.59 1xsa n GLN 117 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 1xsa s ALA 118 N -1.00 0.13 -0.18 -1.58 0.00 -1.13 -4.97 121.76 113.03 1xsa s ALA 118 Ca 0.04 0.12 -0.14 0.00 0.00 0.00 0.00 51.96 51.98 1xsa s ALA 118 Cb 0.02 -0.16 0.05 0.00 0.00 0.00 0.00 23.12 23.04 1xsa s ALA 118 CO 0.03 -0.04 0.46 1.52 0.00 0.00 0.00 175.76 177.73 1xsa s TYR 119 N 0.56 -0.57 0.03 0.00 1.13 -1.26 -0.70 117.35 116.53 1xsa s TYR 119 Ca -0.05 1.31 -0.05 0.00 -1.41 0.00 0.00 57.07 56.88 1xsa s TYR 119 Cb -0.07 0.23 -0.01 0.00 -1.10 0.00 0.00 41.96 41.01 1xsa s TYR 119 CO -0.01 -0.29 0.08 1.03 -2.51 0.00 0.00 175.55 173.84 1xsa s ARG 120 N 0.67 0.51 -0.38 -3.49 0.52 -1.06 -5.00 118.95 110.72 1xsa s ARG 120 Ca -0.03 -0.65 -0.12 0.00 -0.52 0.00 0.00 55.73 54.40 1xsa s ARG 120 Cb -0.05 0.20 0.02 0.00 0.52 0.00 0.00 34.95 35.64 1xsa s ARG 120 CO -0.04 -0.12 0.23 -1.58 0.02 0.00 0.00 175.30 173.80 1xsa s TRP 121 N -2.13 3.24 0.35 -0.53 0.52 -1.26 -2.75 118.94 116.38 1xsa s TRP 121 Ca -0.09 -0.82 0.03 0.00 0.02 0.00 0.00 56.10 55.25 1xsa s TRP 121 Cb -0.04 -2.47 -0.04 0.00 -1.15 0.00 0.00 33.47 29.76 1xsa s TRP 121 CO -0.02 -0.61 0.10 -0.51 0.02 0.00 0.00 176.95 175.92 1xsa s LEU 122 N 1.60 2.01 0.00 2.99 1.43 0.21 -4.86 118.68 122.06 1xsa s LEU 122 Ca 0.03 -1.50 -0.10 0.00 -1.03 0.00 0.00 54.13 51.53 1xsa s LEU 122 Cb -0.19 -0.19 0.17 0.00 0.03 0.00 0.00 46.19 46.01 1xsa s LEU 122 CO 0.08 -0.77 1.07 0.61 0.23 0.00 0.00 176.35 177.56 1xsa n GLY 123 N -0.74 -0.80 0.11 -3.19 0.00 -1.26 0.37 105.19 99.68 1xsa n GLY 123 Ca -0.03 -1.80 -0.09 0.00 0.00 0.00 0.00 46.02 44.09 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 0.15 0.14 0.99 5.85 -1.88 0.13 115.31 120.69 1xsa h LEU 124 Ca -0.35 0.01 -0.00 0.00 0.84 0.00 0.00 57.88 58.38 1xsa h LEU 124 Cb 1.04 -0.02 -0.00 0.00 0.37 0.00 0.00 40.66 42.05 1xsa h LEU 124 CO 0.28 0.12 -0.09 1.05 -0.34 0.00 0.00 178.44 179.46 1xsa h GLU 125 N 0.22 -0.22 -0.42 1.25 4.11 -1.93 0.47 114.58 118.07 1xsa h GLU 125 Ca 0.09 0.01 -0.04 0.00 0.07 0.00 0.00 59.36 59.50 1xsa h GLU 125 Cb 0.03 0.05 -0.02 0.00 0.50 0.00 0.00 28.75 29.31 1xsa h GLU 125 CO -0.07 -0.14 0.11 1.49 0.07 0.00 0.00 179.01 180.47 1xsa h GLU 126 N -0.22 0.62 0.00 1.06 4.81 -1.89 -0.04 114.58 118.91 1xsa h GLU 126 Ca -0.01 -0.10 -0.07 0.00 -0.13 0.00 0.00 59.36 59.05 1xsa h GLU 126 Cb 0.19 -0.10 -0.01 0.00 0.63 0.00 0.00 28.75 29.46 1xsa h GLU 126 CO 0.01 0.56 -0.32 0.00 -0.73 0.00 0.00 179.01 178.52 1xsa h ALA 127 N 1.52 1.13 -0.40 2.92 0.00 -0.05 -2.94 119.26 121.45 1xsa h ALA 127 Ca 0.14 -0.30 -0.15 0.00 0.00 0.00 0.00 54.91 54.60 1xsa h ALA 127 Cb 0.22 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 17.95 1xsa h ALA 127 CO -0.00 0.41 -0.35 0.00 0.00 0.00 0.00 179.25 179.30 1xsa h GLN 129 N 0.77 0.02 -0.61 0.00 -0.00 -1.31 -2.57 115.11 111.41 1xsa h GLN 129 Ca 0.07 -0.01 0.03 0.00 -0.00 0.00 0.00 58.65 58.74 1xsa h GLN 129 Cb 0.95 0.00 -0.04 0.00 -0.00 0.00 0.00 27.48 28.39 1xsa h GLN 129 CO 0.09 0.50 0.37 -0.07 -0.00 0.00 0.00 178.83 179.72 1xsa h LEU 130 N -0.47 0.59 0.79 0.06 3.38 -1.57 -2.97 115.31 115.12 1xsa h LEU 130 Ca 0.00 0.01 -0.04 0.00 0.09 0.00 0.00 57.88 57.94 1xsa h LEU 130 Cb 0.50 -0.12 0.01 0.00 0.09 0.00 0.00 40.66 41.14 1xsa h LEU 130 CO 0.00 0.41 -0.39 0.00 0.09 0.00 0.00 178.44 178.55 1xsa h ALA 131 N 1.27 -1.07 0.00 1.53 0.00 -1.40 -3.38 119.26 116.21 1xsa h ALA 131 Ca 0.25 -0.23 0.00 0.00 0.00 0.00 0.00 54.91 54.93 1xsa h ALA 131 Cb 0.04 0.42 0.00 0.00 0.00 0.00 0.00 17.79 18.26 1xsa h ALA 131 CO -0.11 -1.11 0.00 0.00 0.00 0.00 0.00 179.25 178.03 1xsa n GLN 132 N -5.55 0.00 -3.86 0.00 10.64 -0.97 -4.89 117.38 112.75 1xsa n GLN 132 Ca -0.15 0.00 -0.36 0.00 -1.83 0.00 0.00 57.00 54.66 1xsa n GLN 132 Cb 0.43 -3.32 -0.07 0.00 -0.86 0.00 0.00 30.24 26.42 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 -2.12 3.51 0.21 2.61 0.08 -1.26 -4.99 117.98 116.02 1xsa s PHE 133 Ca 0.00 0.44 -0.10 0.00 0.12 0.00 0.00 56.93 57.39 1xsa s PHE 133 Cb 0.00 -2.01 0.18 0.00 -0.57 0.00 0.00 43.02 40.62 1xsa s PHE 133 CO 0.00 0.57 1.86 -0.22 -0.10 0.00 0.00 175.22 177.33 1xsa h LYS 134 N 5.57 0.90 -0.15 0.44 3.64 -1.96 0.28 116.57 125.29 1xsa h LYS 134 Ca -0.50 -0.05 -0.02 0.00 -1.27 0.00 0.00 60.65 58.81 1xsa h LYS 134 Cb 1.20 -0.20 -0.01 0.00 -0.41 0.00 0.00 32.23 32.81 1xsa h LYS 134 CO 0.64 0.60 0.02 0.93 -2.27 0.00 0.00 179.45 179.36 1xsa h GLU 135 N 0.93 0.26 -0.18 1.90 4.39 -1.94 -0.21 114.58 119.74 1xsa h GLU 135 Ca 0.28 -0.07 0.01 0.00 0.34 0.00 0.00 59.36 59.91 1xsa h GLU 135 Cb -0.04 -0.03 -0.01 0.00 -0.10 0.00 0.00 28.75 28.57 1xsa h GLU 135 CO -0.09 0.45 0.10 0.52 -1.16 0.00 0.00 179.01 178.84 1xsa h MET 136 N 0.03 0.21 -0.48 2.33 2.86 -1.85 3.89 114.93 121.91 1xsa h MET 136 Ca 0.05 -0.01 0.05 0.00 -2.06 0.00 0.00 59.70 57.73 1xsa h MET 136 Cb 0.33 -0.05 -0.05 0.00 0.06 0.00 0.00 31.60 31.89 1xsa h MET 136 CO 0.00 0.14 0.21 -0.22 1.06 0.00 0.00 176.91 178.10 1xsa h LYS 137 N 0.21 0.40 -0.14 1.72 3.64 -0.34 0.75 116.57 122.80 1xsa h LYS 137 Ca 0.07 -0.02 -0.18 0.00 -1.27 0.00 0.00 60.65 59.24 1xsa h LYS 137 Cb -0.00 -0.09 0.01 0.00 -0.41 0.00 0.00 32.23 31.73 1xsa h LYS 137 CO -0.03 0.26 -0.64 0.00 -2.27 0.00 0.00 179.45 176.77 1xsa h ALA 138 N 1.29 0.26 -1.00 5.00 0.00 -0.36 0.15 119.26 124.60 1xsa h ALA 138 Ca 0.22 -0.55 0.08 0.00 0.00 0.00 0.00 54.91 54.66 1xsa h ALA 138 Cb 0.19 -0.01 -0.07 0.00 0.00 0.00 0.00 17.79 17.89 1xsa h ALA 138 CO -0.19 0.54 0.64 0.00 0.00 0.00 0.00 179.25 180.23 1xsa h ALA 139 N 0.52 1.45 -0.12 0.00 0.00 0.82 3.61 119.26 125.54 1xsa h ALA 139 Ca -0.04 -0.01 -0.18 0.00 0.00 0.00 0.00 54.91 54.68 1xsa h ALA 139 Cb 1.27 -0.28 0.01 0.00 0.00 0.00 0.00 17.79 18.79 1xsa h ALA 139 CO 0.13 0.38 -0.62 -0.07 0.00 0.00 0.00 179.25 179.07 1xsa h LEU 140 N 1.12 0.75 -0.08 0.00 3.38 0.59 0.19 115.31 121.27 1xsa h LEU 140 Ca 0.45 -0.64 -0.05 0.00 0.09 0.00 0.00 57.88 57.73 1xsa h LEU 140 Cb 0.26 -0.22 -0.00 0.00 0.09 0.00 0.00 40.66 40.79 1xsa h LEU 140 CO -0.20 1.27 -0.13 -0.61 0.09 0.00 0.00 178.44 178.87 1xsa h GLN 141 N 0.29 0.23 -0.45 1.13 4.15 0.69 -0.56 115.11 120.58 1xsa h GLN 141 Ca -0.04 -0.14 -0.06 0.00 0.77 0.00 0.00 58.65 59.18 1xsa h GLN 141 Cb 1.26 0.01 -0.02 0.00 0.21 0.00 0.00 27.48 28.94 1xsa h GLN 141 CO 0.13 0.71 0.05 0.93 -1.93 0.00 0.00 178.83 178.71 1xsa h GLU 142 N -0.23 0.71 -0.48 1.69 5.08 0.67 -1.49 114.58 120.53 1xsa h GLU 142 Ca 0.01 -0.16 -0.02 0.00 -1.00 0.00 0.00 59.36 58.19 1xsa h GLU 142 Cb 0.69 -0.10 -0.02 0.00 0.50 0.00 0.00 28.75 29.82 1xsa h GLU 142 CO 0.03 0.70 0.23 0.78 -1.00 0.00 0.00 179.01 179.74 1xsa h GLY 143 N 0.93 0.74 1.59 -3.84 0.00 -0.49 -1.93 103.07 100.07 1xsa h GLY 143 Ca 0.14 -0.37 -0.02 0.00 0.00 0.00 0.00 47.33 47.09 1xsa h GLY 143 CO 0.01 0.35 0.17 0.45 0.00 0.00 0.00 176.54 177.53 1xsa h HIS 144 N 0.63 0.53 0.07 5.60 3.86 -0.43 -2.68 115.15 122.73 1xsa h HIS 144 Ca 0.16 -0.01 0.01 0.00 -1.16 0.00 0.00 60.37 59.38 1xsa h HIS 144 Cb 0.12 -0.17 -0.02 0.00 1.06 0.00 0.00 27.41 28.40 1xsa h HIS 144 CO -0.01 0.40 -0.14 0.37 0.86 0.00 0.00 177.93 179.42 1xsa h GLN 145 N 0.54 -0.26 -0.61 2.45 4.15 -0.48 -2.02 115.11 118.88 1xsa h GLN 145 Ca 0.14 0.02 -0.00 0.00 0.77 0.00 0.00 58.65 59.57 1xsa h GLN 145 Cb 0.08 0.06 -0.03 0.00 0.21 0.00 0.00 27.48 27.80 1xsa h GLN 145 CO -0.02 -0.18 0.36 0.35 -1.93 0.00 0.00 178.83 177.42 1xsa h PHE 146 N -0.27 0.81 -0.78 3.99 3.04 -1.35 -2.52 116.94 119.84 1xsa h PHE 146 Ca 0.02 -0.00 0.13 0.00 3.98 0.00 0.00 57.97 62.10 1xsa h PHE 146 Cb 0.29 -0.26 -0.09 0.00 2.56 0.00 0.00 35.95 38.45 1xsa h PHE 146 CO -0.16 0.55 0.38 -0.07 -2.02 0.00 0.00 178.31 176.99 1xsa h LEU 147 N 0.82 0.45 -2.09 0.59 3.38 -1.13 0.54 115.31 117.87 1xsa h LEU 147 Ca 0.22 0.09 -0.02 0.00 0.09 0.00 0.00 57.88 58.26 1xsa h LEU 147 Cb -0.01 0.02 -0.00 0.00 0.09 0.00 0.00 40.66 40.75 1xsa h LEU 147 CO -0.04 0.21 -0.08 0.00 0.09 0.00 0.00 178.44 178.62 1xsa n SER 149 N -3.78 0.63 0.00 0.00 7.64 0.19 -4.23 113.62 114.08 1xsa n SER 149 Ca -0.02 -1.32 0.00 0.00 1.01 0.00 0.00 58.87 58.54 1xsa n SER 149 Cb 0.18 -0.02 0.00 0.00 -1.01 0.00 0.00 64.21 63.37 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 -0.46 0.00 0.94 0.44 5.41 -0.21 -4.92 119.36 120.55 1xsa n ILE 150 Ca 0.19 0.00 0.04 0.00 1.00 0.00 0.00 62.75 63.99 1xsa n ILE 150 Cb 0.20 0.00 0.13 0.00 -0.71 0.00 0.00 39.64 39.26 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 1.82 -0.07 0.38 1.02 -1.26 -3.89 120.64 118.64 1xsa n GLU 151 Ca 0.00 -1.06 -0.04 0.00 -0.02 0.00 0.00 57.16 56.04 1xsa n GLU 151 Cb 0.00 -1.33 0.17 0.00 -0.02 0.00 0.00 31.44 30.27 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 3.38 1.11 0.00 0.62 0.00 -1.84 -3.52 119.26 119.01 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 0.51 -0.17 0.00 0.00 0.00 0.00 0.00 17.79 18.13 1xsa h ALA 152 CO 0.04 0.56 0.00 1.28 0.00 0.00 0.00 179.25 181.13