#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xsa h PRO 2 N 0.00 0.00 -6.50 1.61 0.13 -1.94 0.99 132.00 126.29 1xsa h PRO 2 Ca 0.00 0.00 -0.53 0.00 -0.87 0.00 0.00 66.00 64.60 1xsa h PRO 2 Cb 0.00 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 31.12 1xsa h PRO 2 CO 0.00 0.40 0.45 -0.51 -0.23 0.00 0.00 178.00 178.10 1xsa s LEU 3 N -7.09 4.41 -1.37 1.56 1.43 -1.26 -3.40 118.68 112.96 1xsa s LEU 3 Ca 0.00 1.87 -0.06 0.00 -1.03 0.00 0.00 54.13 54.91 1xsa s LEU 3 Cb 0.11 -3.58 0.01 0.00 0.03 0.00 0.00 46.19 42.76 1xsa s LEU 3 CO 0.69 -0.29 0.84 0.61 0.23 0.00 0.00 176.35 178.43 1xsa n GLY 4 N 2.76 -0.45 2.84 -3.19 0.00 -1.26 -4.11 105.19 101.78 1xsa n GLY 4 Ca 0.06 0.13 -0.01 0.00 0.00 0.00 0.00 46.02 46.20 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 -2.48 -5.57 -1.37 1.61 7.64 -1.22 -4.70 113.62 107.52 1xsa n SER 5 Ca -0.05 1.05 0.00 0.00 1.01 0.00 0.00 58.87 60.88 1xsa n SER 5 Cb 0.59 -2.19 0.00 0.00 -1.01 0.00 0.00 64.21 61.60 1xsa n SER 5 CO 0.00 0.00 0.00 0.23 -3.01 0.00 0.00 175.04 172.26 1xsa n MET 6 N 2.33 -3.62 -3.31 1.43 2.81 0.34 -4.79 117.12 112.31 1xsa n MET 6 Ca -0.06 2.81 -0.39 0.00 -1.81 0.00 0.00 57.70 58.24 1xsa n MET 6 Cb 0.10 -3.50 -0.07 0.00 -0.71 0.00 0.00 33.22 29.04 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 -5.18 3.56 0.00 3.04 0.00 -1.23 -4.78 121.76 117.17 1xsa s ALA 7 Ca 0.00 -0.54 0.00 0.00 0.00 0.00 0.00 51.96 51.42 1xsa s ALA 7 Cb 0.00 -2.76 0.00 0.00 0.00 0.00 0.00 23.12 20.36 1xsa s ALA 7 CO 0.00 -0.49 0.00 1.28 0.00 0.00 0.00 175.76 176.55 1xsa n LEU 8 N 4.92 0.42 -4.20 0.00 4.77 -1.26 -4.87 117.00 116.78 1xsa n LEU 8 Ca -0.06 0.17 -0.31 0.00 -0.03 0.00 0.00 56.01 55.78 1xsa n LEU 8 Cb 0.50 -0.36 -0.17 0.00 -2.33 0.00 0.00 43.42 41.07 1xsa n LEU 8 CO 0.40 -0.36 -0.55 0.00 -1.33 0.00 0.00 177.39 175.56 1xsa s ARG 9 N -0.71 2.71 0.36 3.23 1.70 -1.26 -2.80 118.95 122.17 1xsa s ARG 9 Ca 0.00 -0.81 0.09 0.00 -0.47 0.00 0.00 55.73 54.53 1xsa s ARG 9 Cb 0.00 -2.12 -0.06 0.00 -0.57 0.00 0.00 34.95 32.20 1xsa s ARG 9 CO 0.00 0.21 0.04 0.00 -1.08 0.00 0.00 175.30 174.47 1xsa s ALA 10 N 0.25 3.26 -0.04 7.88 0.00 0.81 -3.05 121.76 130.87 1xsa s ALA 10 Ca -0.14 -2.01 0.01 0.00 0.00 0.00 0.00 51.96 49.81 1xsa s ALA 10 Cb -0.16 -0.33 0.02 0.00 0.00 0.00 0.00 23.12 22.65 1xsa s ALA 10 CO 0.07 0.02 -0.02 0.00 0.00 0.00 0.00 175.76 175.83 1xsa s GLY 12 N 1.01 2.36 -0.23 0.00 0.00 1.28 -3.01 107.32 108.74 1xsa s GLY 12 Ca -0.10 -1.89 0.02 0.00 0.00 0.00 0.00 44.72 42.75 1xsa s GLY 12 CO -0.01 -1.91 -0.10 -2.27 0.00 0.00 0.00 173.10 168.81 1xsa s LEU 13 N -3.98 2.74 -0.52 0.66 0.20 -0.82 -2.76 118.68 114.21 1xsa s LEU 13 Ca 0.39 -1.12 -0.27 0.00 0.69 0.00 0.00 54.13 53.82 1xsa s LEU 13 Cb 0.02 -1.35 -0.01 0.00 -0.43 0.00 0.00 46.19 44.42 1xsa s LEU 13 CO 0.22 -0.17 1.75 -0.63 -0.29 0.00 0.00 176.35 177.23 1xsa s ILE 14 N 1.28 3.48 -0.11 6.68 -1.09 0.65 -4.36 121.20 127.73 1xsa s ILE 14 Ca -0.05 0.38 -0.08 0.00 -2.23 0.00 0.00 60.65 58.67 1xsa s ILE 14 Cb -0.18 -3.95 -0.04 0.00 -1.58 0.00 0.00 42.46 36.71 1xsa s ILE 14 CO -0.07 -0.81 0.17 -0.63 -1.23 0.00 0.00 174.94 172.37 1xsa s ILE 15 N 7.87 5.45 0.04 2.92 1.01 -1.26 0.40 121.20 137.62 1xsa s ILE 15 Ca 0.68 0.29 -0.21 0.00 0.00 0.00 0.00 60.65 61.41 1xsa s ILE 15 Cb -0.15 -3.44 0.05 0.00 0.01 0.00 0.00 42.46 38.92 1xsa s ILE 15 CO 0.25 0.60 0.49 0.72 0.00 0.00 0.00 174.94 177.00 1xsa s PHE 16 N -0.95 -0.38 -0.04 3.97 -0.12 -0.58 -2.10 117.98 117.80 1xsa s PHE 16 Ca 0.16 0.41 0.03 0.00 -0.05 0.00 0.00 56.93 57.48 1xsa s PHE 16 Cb -0.13 0.30 0.00 0.00 -0.63 0.00 0.00 43.02 42.57 1xsa s PHE 16 CO 0.05 -0.61 -0.12 0.50 -0.05 0.00 0.00 175.22 174.99 1xsa s ARG 17 N -2.38 1.32 -0.11 1.99 3.00 -0.26 -3.14 118.95 119.36 1xsa s ARG 17 Ca -0.06 -0.41 -0.05 0.00 -1.00 0.00 0.00 55.73 54.22 1xsa s ARG 17 Cb -0.01 -1.18 -0.04 0.00 0.00 0.00 0.00 34.95 33.73 1xsa s ARG 17 CO -0.01 0.13 0.08 -0.98 0.00 0.00 0.00 175.30 174.52 1xsa s ARG 18 N 0.25 3.31 0.71 5.12 1.70 -1.25 -0.27 118.95 128.51 1xsa s ARG 18 Ca -0.05 -0.26 -0.01 0.00 -0.47 0.00 0.00 55.73 54.93 1xsa s ARG 18 Cb -0.11 -3.04 0.14 0.00 -0.57 0.00 0.00 34.95 31.38 1xsa s ARG 18 CO 0.01 0.70 0.97 0.00 -1.08 0.00 0.00 175.30 175.91 1xsa h LEU 20 N 0.00 0.89 -7.42 0.00 3.38 -1.99 -3.46 115.31 106.71 1xsa h LEU 20 Ca -0.32 -0.01 0.15 0.00 0.09 0.00 0.00 57.88 57.80 1xsa h LEU 20 Cb 1.15 -0.20 -0.11 0.00 0.09 0.00 0.00 40.66 41.60 1xsa h LEU 20 CO 0.33 0.60 0.49 -0.51 0.09 0.00 0.00 178.44 179.44 1xsa s ILE 21 N -5.88 0.00 0.33 1.22 1.10 -1.26 -5.06 121.20 111.64 1xsa s ILE 21 Ca -0.11 -0.42 -0.29 0.00 -0.51 0.00 0.00 60.65 59.32 1xsa s ILE 21 Cb 0.19 -1.63 -0.11 0.00 0.15 0.00 0.00 42.46 41.06 1xsa s ILE 21 CO 0.79 0.00 1.51 -2.84 -2.11 0.00 0.00 174.94 172.30 1xsa s PRO 22 N -3.23 4.14 0.00 3.50 0.02 -1.26 -4.18 135.00 133.99 1xsa s PRO 22 Ca 0.10 2.53 0.00 0.00 0.02 0.00 0.00 61.00 63.65 1xsa s PRO 22 Cb -0.01 -3.01 0.00 0.00 0.02 0.00 0.00 34.50 31.50 1xsa s PRO 22 CO -0.02 -0.54 0.00 1.63 -0.33 0.00 0.00 177.00 177.74 1xsa n LYS 23 N 1.32 0.00 -0.11 5.54 4.76 -1.26 -4.85 118.16 123.56 1xsa n LYS 23 Ca 0.04 0.00 -0.19 0.00 -2.87 0.00 0.00 58.31 55.29 1xsa n LYS 23 Cb 0.39 0.00 -0.12 0.00 -1.84 0.00 0.00 35.03 33.45 1xsa n LYS 23 CO 0.00 0.00 0.00 1.55 -1.37 0.00 0.00 177.40 177.58 1xsa n VAL 24 N 0.00 1.54 -0.73 -0.18 3.14 -1.26 -4.87 118.33 115.97 1xsa n VAL 24 Ca 0.00 -0.57 0.00 0.00 -2.96 0.00 0.00 64.34 60.81 1xsa n VAL 24 Cb 0.00 -1.50 0.00 0.00 -1.06 0.00 0.00 33.84 31.28 1xsa n VAL 24 CO 0.00 0.00 0.00 -0.67 -6.46 0.00 0.00 176.83 169.70 1xsa n ASP 25 N -3.35 0.00 -0.06 6.55 4.64 -1.26 -4.93 116.55 118.14 1xsa n ASP 25 Ca -0.44 -0.37 0.14 0.00 -1.38 0.00 0.00 54.79 52.74 1xsa n ASP 25 Cb 0.99 0.00 0.64 0.00 -1.04 0.00 0.00 41.12 41.71 1xsa n ASP 25 CO 0.00 0.00 0.00 0.59 -0.82 0.00 0.00 177.20 176.97 1xsa n ASN 26 N 0.00 0.26 -1.55 1.67 5.03 -1.26 -5.02 115.26 114.39 1xsa n ASN 26 Ca 0.00 -0.30 0.00 0.00 0.87 0.00 0.00 54.58 55.15 1xsa n ASN 26 Cb 0.14 -0.17 0.00 0.00 -1.02 0.00 0.00 39.78 38.74 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 -1.16 -8.36 0.26 6.41 5.03 -1.26 -4.46 115.26 111.73 1xsa n ASN 27 Ca 0.13 1.51 0.11 0.00 0.87 0.00 0.00 54.58 57.19 1xsa n ASN 27 Cb 0.27 -4.81 0.71 0.00 -1.02 0.00 0.00 39.78 34.94 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 0.94 1.60 -2.70 5.41 0.00 -1.89 -3.42 119.26 119.20 1xsa h ALA 28 Ca 0.00 -0.07 -0.55 0.00 0.00 0.00 0.00 54.91 54.29 1xsa h ALA 28 Cb 0.44 -0.01 -0.04 0.00 0.00 0.00 0.00 17.79 18.18 1xsa h ALA 28 CO 0.00 0.10 0.11 0.42 0.00 0.00 0.00 179.25 179.87 1xsa s ILE 29 N -4.61 4.70 0.10 0.00 -1.09 -1.26 0.19 121.20 119.23 1xsa s ILE 29 Ca -0.04 1.52 0.04 0.00 -2.23 0.00 0.00 60.65 59.94 1xsa s ILE 29 Cb 0.15 -4.06 -0.04 0.00 -1.58 0.00 0.00 42.46 36.94 1xsa s ILE 29 CO 0.62 0.42 -0.10 -1.61 -1.23 0.00 0.00 174.94 173.04 1xsa s GLU 30 N -0.39 0.84 0.01 2.79 2.02 0.63 -4.50 118.70 120.09 1xsa s GLU 30 Ca 0.35 -1.15 0.03 0.00 0.02 0.00 0.00 54.97 54.23 1xsa s GLU 30 Cb -0.20 -0.55 -0.03 0.00 0.10 0.00 0.00 34.13 33.45 1xsa s GLU 30 CO 0.22 0.09 -0.07 -0.06 0.02 0.00 0.00 175.26 175.45 1xsa s PHE 31 N -2.38 2.87 -0.41 1.61 0.08 1.98 -1.10 117.98 120.63 1xsa s PHE 31 Ca 0.05 -0.05 -0.09 0.00 0.12 0.00 0.00 56.93 56.96 1xsa s PHE 31 Cb -0.03 -1.60 0.07 0.00 -0.57 0.00 0.00 43.02 40.89 1xsa s PHE 31 CO 0.00 0.37 0.24 -1.17 -0.10 0.00 0.00 175.22 174.55 1xsa s LEU 32 N -1.43 5.03 0.33 -0.37 2.96 -0.89 -0.44 118.68 123.86 1xsa s LEU 32 Ca 0.17 -1.43 0.08 0.00 -0.22 0.00 0.00 54.13 52.73 1xsa s LEU 32 Cb -0.11 -1.97 -0.04 0.00 0.50 0.00 0.00 46.19 44.57 1xsa s LEU 32 CO 0.07 -0.50 0.19 -0.76 -1.32 0.00 0.00 176.35 174.04 1xsa s LEU 33 N 1.43 3.41 -0.04 -0.68 1.43 -1.08 -4.63 118.68 118.52 1xsa s LEU 33 Ca 0.03 -0.64 0.04 0.00 -1.03 0.00 0.00 54.13 52.53 1xsa s LEU 33 Cb -0.22 -1.94 -0.00 0.00 0.03 0.00 0.00 46.19 44.05 1xsa s LEU 33 CO 0.02 -0.29 -0.15 -0.76 0.23 0.00 0.00 176.35 175.41 1xsa s LEU 34 N -3.89 1.87 -0.55 1.79 1.43 0.66 -2.63 118.68 117.36 1xsa s LEU 34 Ca 0.38 -0.31 -0.15 0.00 -1.03 0.00 0.00 54.13 53.03 1xsa s LEU 34 Cb -0.04 -0.86 0.14 0.00 0.03 0.00 0.00 46.19 45.46 1xsa s LEU 34 CO 0.24 0.13 0.50 -1.58 0.23 0.00 0.00 176.35 175.86 1xsa s GLN 35 N 0.10 2.96 0.29 1.70 0.74 0.47 -0.59 119.66 125.34 1xsa s GLN 35 Ca -0.04 -1.78 -0.30 0.00 0.05 0.00 0.00 55.36 53.29 1xsa s GLN 35 Cb -0.11 -4.25 -0.12 0.00 1.10 0.00 0.00 33.01 29.63 1xsa s GLN 35 CO 0.02 -1.31 1.56 0.00 -0.55 0.00 0.00 175.29 175.02 1xsa n ALA 36 N 5.09 2.35 1.03 1.58 0.00 -0.97 -3.33 120.51 126.25 1xsa n ALA 36 Ca -0.11 0.38 0.12 0.00 0.00 0.00 0.00 53.44 53.83 1xsa n ALA 36 Cb 0.41 -2.44 0.28 0.00 0.00 0.00 0.00 19.45 17.70 1xsa n ALA 36 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 1xsa n SER 37 N 2.06 0.53 -4.40 0.00 2.88 -1.26 -3.42 113.62 110.00 1xsa n SER 37 Ca 0.08 -0.28 -0.37 0.00 -1.33 0.00 0.00 58.87 56.97 1xsa n SER 37 Cb 0.36 0.20 -0.12 0.00 -0.75 0.00 0.00 64.21 63.90 1xsa n SER 37 CO 0.00 0.00 0.00 -1.81 -1.23 0.00 0.00 175.04 172.00 1xsa s ASP 38 N -2.95 5.18 0.00 -3.46 -0.00 -1.26 -4.75 116.67 109.43 1xsa s ASP 38 Ca 0.13 -0.45 0.00 0.00 -0.00 0.00 0.00 52.55 52.22 1xsa s ASP 38 Cb 0.18 -1.92 0.00 0.00 -0.00 0.00 0.00 42.92 41.18 1xsa s ASP 38 CO 0.67 -0.12 0.00 0.61 -0.00 0.00 0.00 175.17 176.33 1xsa n GLY 39 N 4.91 1.57 0.00 0.21 0.00 -1.26 -4.72 105.19 105.90 1xsa n GLY 39 Ca -0.15 -0.58 0.00 0.00 0.00 0.00 0.00 46.02 45.29 1xsa n GLY 39 CO 0.00 0.00 0.00 0.29 0.00 0.00 0.00 173.32 173.61 1xsa n ILE 40 N 0.00 0.00 -2.04 -0.61 -6.64 -1.26 -5.06 119.36 103.75 1xsa n ILE 40 Ca 0.00 0.00 -0.01 0.00 -1.77 0.00 0.00 62.75 60.97 1xsa n ILE 40 Cb 0.00 0.94 0.00 0.00 -1.44 0.00 0.00 39.64 39.14 1xsa n ILE 40 CO 0.00 0.00 0.00 1.41 -1.77 0.00 0.00 176.55 176.19 1xsa n HIS 41 N 0.00 -1.12 -4.64 4.28 8.25 -1.22 -5.06 115.22 115.71 1xsa n HIS 41 Ca 0.00 0.44 -0.31 0.00 -0.26 0.00 0.00 57.72 57.59 1xsa n HIS 41 Cb 0.39 -2.44 -0.13 0.00 1.12 0.00 0.00 29.99 28.94 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 -2.60 2.56 -0.05 4.41 -3.43 -1.25 -4.90 115.29 110.03 1xsa s HIS 42 Ca 0.03 -0.25 -0.17 0.00 -0.80 0.00 0.00 55.06 53.86 1xsa s HIS 42 Cb -0.01 -1.46 -0.05 0.00 -1.43 0.00 0.00 32.58 29.63 1xsa s HIS 42 CO 0.27 0.26 0.47 -1.58 -2.00 0.00 0.00 174.74 172.16 1xsa s TRP 43 N -0.93 3.63 -0.18 0.38 0.52 -1.26 -2.29 118.94 118.81 1xsa s TRP 43 Ca 0.15 0.98 -0.29 0.00 0.02 0.00 0.00 56.10 56.96 1xsa s TRP 43 Cb -0.10 -2.46 0.12 0.00 -1.15 0.00 0.00 33.47 29.87 1xsa s TRP 43 CO 0.05 0.38 0.97 -0.08 0.02 0.00 0.00 176.95 178.30 1xsa s THR 44 N -0.18 0.00 0.80 2.01 -1.32 0.24 -4.50 115.64 112.69 1xsa s THR 44 Ca 0.26 0.00 -0.11 0.00 -1.21 0.00 0.00 61.69 60.63 1xsa s THR 44 Cb -0.16 -1.00 0.07 0.00 -1.51 0.00 0.00 72.50 69.90 1xsa s THR 44 CO 0.13 0.00 1.09 -2.16 -2.21 0.00 0.00 174.62 171.46 1xsa s PRO 45 N -0.83 2.01 -0.87 7.08 0.04 -1.26 -0.25 135.00 140.93 1xsa s PRO 45 Ca -0.02 0.98 -0.20 0.00 0.04 0.00 0.00 61.00 61.80 1xsa s PRO 45 Cb -0.01 -1.88 -0.22 0.00 0.04 0.00 0.00 34.50 32.42 1xsa s PRO 45 CO 0.01 -1.76 2.37 -2.30 0.04 0.00 0.00 177.00 175.35 1xsa n PRO 46 N -3.58 0.31 -4.44 0.56 -0.02 -1.26 -4.79 135.00 121.78 1xsa n PRO 46 Ca 0.08 -0.25 -0.20 0.00 -2.02 0.00 0.00 63.50 61.11 1xsa n PRO 46 Cb 0.54 -2.24 -0.15 0.00 -0.02 0.00 0.00 33.50 31.63 1xsa n PRO 46 CO 0.00 0.00 0.00 -1.59 1.98 0.00 0.00 175.50 175.89 1xsa s LYS 47 N 8.12 0.92 0.18 -0.52 -2.85 -1.26 -1.94 119.74 122.40 1xsa s LYS 47 Ca 1.16 -0.35 -0.02 0.00 -1.00 0.00 0.00 55.97 55.77 1xsa s LYS 47 Cb -0.62 -0.87 -0.04 0.00 -2.06 0.00 0.00 37.83 34.24 1xsa s LYS 47 CO 0.37 0.18 0.13 0.20 0.10 0.00 0.00 175.35 176.33 1xsa s GLY 48 N -0.06 1.27 0.81 0.59 0.00 -1.16 -4.96 107.32 103.79 1xsa s GLY 48 Ca 0.01 -1.59 -0.12 0.00 0.00 0.00 0.00 44.72 43.02 1xsa s GLY 48 CO 0.00 -1.35 1.17 -1.58 0.00 0.00 0.00 173.10 171.34 1xsa s HIS 49 N -4.12 2.95 -0.17 1.90 2.46 -1.26 -1.95 115.29 115.10 1xsa s HIS 49 Ca 0.34 0.78 -0.12 0.00 0.47 0.00 0.00 55.06 56.53 1xsa s HIS 49 Cb 0.07 -3.46 -0.05 0.00 -0.13 0.00 0.00 32.58 29.01 1xsa s HIS 49 CO 0.09 -1.77 0.22 0.54 -2.47 0.00 0.00 174.74 171.35 1xsa s VAL 50 N -3.54 5.35 0.63 0.89 0.11 -1.17 -4.80 120.40 117.87 1xsa s VAL 50 Ca 0.62 0.39 -0.09 0.00 -2.93 0.00 0.00 61.98 59.96 1xsa s VAL 50 Cb -0.11 -3.55 -0.00 0.00 -1.53 0.00 0.00 36.38 31.18 1xsa s VAL 50 CO 0.50 0.43 0.99 -1.61 -3.33 0.00 0.00 175.10 172.08 1xsa s GLU 51 N 0.31 3.09 0.00 1.54 2.02 -1.26 -4.65 118.70 119.75 1xsa s GLU 51 Ca 0.13 0.36 0.02 0.00 0.02 0.00 0.00 54.97 55.49 1xsa s GLU 51 Cb -0.12 -2.14 0.09 0.00 0.10 0.00 0.00 34.13 32.06 1xsa s GLU 51 CO 0.02 -0.76 0.54 -0.35 0.02 0.00 0.00 175.26 174.73 1xsa n PRO 52 N -2.75 0.46 -1.86 0.39 -0.04 -1.26 -2.21 135.00 127.73 1xsa n PRO 52 Ca 0.05 0.00 0.03 0.00 -0.04 0.00 0.00 63.50 63.54 1xsa n PRO 52 Cb 0.56 -1.05 0.03 0.00 -0.04 0.00 0.00 33.50 33.00 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 -0.05 1.28 0.00 0.55 0.00 -1.26 -5.09 105.19 100.62 1xsa n GLY 53 Ca 0.01 -0.92 0.00 0.00 0.00 0.00 0.00 46.02 45.11 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 0.18 1.79 -4.45 1.61 -0.58 -0.94 -5.15 120.64 113.09 1xsa n GLU 54 Ca 0.07 0.00 -0.23 0.00 -0.42 0.00 0.00 57.16 56.58 1xsa n GLU 54 Cb 1.05 0.00 -0.09 0.00 -0.57 0.00 0.00 31.44 31.83 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 -0.01 2.35 -0.03 1.62 2.15 -1.26 -4.92 116.67 116.57 1xsa s ASP 55 Ca 0.00 -1.59 -0.15 0.00 0.43 0.00 0.00 52.55 51.24 1xsa s ASP 55 Cb 0.00 0.38 -0.08 0.00 -0.30 0.00 0.00 42.92 42.92 1xsa s ASP 55 CO 0.00 -0.87 0.63 0.44 -0.17 0.00 0.00 175.17 175.20 1xsa h ASP 56 N 1.97 -0.44 -0.23 -0.34 3.32 -1.98 -2.13 116.42 116.58 1xsa h ASP 56 Ca -0.36 0.02 -0.11 0.00 0.02 0.00 0.00 57.03 56.60 1xsa h ASP 56 Cb 1.26 0.11 -0.00 0.00 0.22 0.00 0.00 39.33 40.92 1xsa h ASP 56 CO 0.57 -0.04 -0.30 0.25 -1.72 0.00 0.00 179.24 178.00 1xsa h LEU 57 N -1.08 0.67 -1.46 1.55 5.85 -1.97 -2.22 115.31 116.66 1xsa h LEU 57 Ca -0.05 -0.50 0.19 0.00 0.84 0.00 0.00 57.88 58.35 1xsa h LEU 57 Cb 0.40 -0.19 -0.07 0.00 0.37 0.00 0.00 40.66 41.18 1xsa h LEU 57 CO 0.09 1.04 0.58 -0.33 -0.34 0.00 0.00 178.44 179.48 1xsa h GLU 58 N 0.31 0.46 -0.36 1.25 4.39 -1.98 0.61 114.58 119.26 1xsa h GLU 58 Ca 0.03 -0.03 -0.05 0.00 0.34 0.00 0.00 59.36 59.65 1xsa h GLU 58 Cb 0.88 -0.10 -0.01 0.00 -0.10 0.00 0.00 28.75 29.41 1xsa h GLU 58 CO 0.07 0.30 0.03 1.15 -1.16 0.00 0.00 179.01 179.41 1xsa h THR 59 N 0.47 1.25 -0.67 1.13 2.02 -0.98 1.21 112.91 117.34 1xsa h THR 59 Ca 0.46 -0.92 -0.02 0.00 0.77 0.00 0.00 66.41 66.70 1xsa h THR 59 Cb 1.04 1.14 -0.03 0.00 -1.74 0.00 0.00 68.15 68.55 1xsa h THR 59 CO -0.19 0.31 0.33 0.00 0.37 0.00 0.00 175.52 176.34 1xsa h ALA 60 N 0.89 0.87 -0.43 6.16 0.00 0.55 0.75 119.26 128.04 1xsa h ALA 60 Ca 0.11 -0.14 -0.08 0.00 0.00 0.00 0.00 54.91 54.80 1xsa h ALA 60 Cb 0.41 -0.27 -0.02 0.00 0.00 0.00 0.00 17.79 17.92 1xsa h ALA 60 CO 0.01 0.43 -0.05 -0.07 0.00 0.00 0.00 179.25 179.57 1xsa h LEU 61 N 0.93 0.70 -0.05 0.00 3.38 0.32 0.30 115.31 120.89 1xsa h LEU 61 Ca 0.23 -0.18 -0.00 0.00 0.09 0.00 0.00 57.88 58.02 1xsa h LEU 61 Cb 0.11 -0.19 -0.00 0.00 0.09 0.00 0.00 40.66 40.67 1xsa h LEU 61 CO -0.03 0.80 0.03 -0.09 0.09 0.00 0.00 178.44 179.24 1xsa h ARG 62 N 0.67 0.07 -0.00 1.13 2.43 0.28 -2.22 114.38 116.74 1xsa h ARG 62 Ca 0.13 -0.01 -0.11 0.00 -0.81 0.00 0.00 59.98 59.18 1xsa h ARG 62 Cb 0.49 -0.01 -0.02 0.00 -0.42 0.00 0.00 29.97 30.00 1xsa h ARG 62 CO 0.02 0.09 -0.54 0.00 -1.51 0.00 0.00 179.97 178.04 1xsa h ALA 63 N 0.97 1.11 -0.40 2.80 0.00 -0.62 -1.99 119.26 121.12 1xsa h ALA 63 Ca 0.02 -0.49 0.08 0.00 0.00 0.00 0.00 54.91 54.51 1xsa h ALA 63 Cb 0.04 -0.09 -0.07 0.00 0.00 0.00 0.00 17.79 17.68 1xsa h ALA 63 CO -0.00 0.67 -0.02 1.15 0.00 0.00 0.00 179.25 181.05 1xsa h THR 64 N 0.00 0.67 0.05 0.00 2.02 0.20 0.62 112.91 116.48 1xsa h THR 64 Ca -0.01 -0.03 -0.00 0.00 0.77 0.00 0.00 66.41 67.15 1xsa h THR 64 Cb 0.96 0.59 0.00 0.00 -1.74 0.00 0.00 68.15 67.95 1xsa h THR 64 CO 0.07 0.01 -0.03 -0.61 0.37 0.00 0.00 175.52 175.34 1xsa h GLN 65 N 0.08 -0.07 0.19 6.66 4.15 0.12 -1.98 115.11 124.25 1xsa h GLN 65 Ca 0.20 0.00 -0.01 0.00 0.77 0.00 0.00 58.65 59.61 1xsa h GLN 65 Cb 0.29 0.02 0.00 0.00 0.21 0.00 0.00 27.48 27.99 1xsa h GLN 65 CO -0.35 0.49 -0.09 1.49 -1.93 0.00 0.00 178.83 178.44 1xsa h GLU 66 N -0.93 -0.25 -0.19 1.69 4.81 -1.24 3.89 114.58 122.36 1xsa h GLU 66 Ca -0.01 0.02 -0.15 0.00 -0.13 0.00 0.00 59.36 59.09 1xsa h GLU 66 Cb 0.59 0.06 -0.01 0.00 0.63 0.00 0.00 28.75 30.02 1xsa h GLU 66 CO 0.01 -0.08 -0.51 0.93 -0.73 0.00 0.00 179.01 178.64 1xsa h GLU 67 N -0.37 0.54 0.00 1.92 5.08 0.08 -0.02 114.58 121.82 1xsa h GLU 67 Ca -0.03 -0.32 -0.06 0.00 -1.00 0.00 0.00 59.36 57.95 1xsa h GLU 67 Cb 0.28 0.03 -0.01 0.00 0.50 0.00 0.00 28.75 29.55 1xsa h GLU 67 CO 0.04 0.92 -1.42 0.00 -1.00 0.00 0.00 179.01 177.56 1xsa n ALA 68 N -2.51 2.05 -0.03 3.43 0.00 -1.01 -4.33 120.51 118.11 1xsa n ALA 68 Ca -0.03 -0.32 0.00 0.00 0.00 0.00 0.00 53.44 53.09 1xsa n ALA 68 Cb 0.58 -0.08 0.00 0.00 0.00 0.00 0.00 19.45 19.95 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 2.32 0.65 3.64 0.00 0.00 1.29 0.18 105.19 113.26 1xsa n GLY 69 Ca -0.06 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.60 1xsa n GLY 69 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1xsa s ILE 70 N -2.05 5.13 0.40 -0.61 1.01 -0.79 -4.26 121.20 120.04 1xsa s ILE 70 Ca 0.00 0.10 0.02 0.00 0.00 0.00 0.00 60.65 60.77 1xsa s ILE 70 Cb 0.00 -3.37 -0.01 0.00 0.01 0.00 0.00 42.46 39.09 1xsa s ILE 70 CO 0.00 0.38 0.59 -1.83 0.00 0.00 0.00 174.94 174.08 1xsa s GLU 71 N 0.89 3.14 0.56 2.79 -1.05 -1.26 0.20 118.70 123.96 1xsa s GLU 71 Ca 0.06 -0.64 0.31 0.00 -0.15 0.00 0.00 54.97 54.56 1xsa s GLU 71 Cb -0.13 -2.66 1.64 0.00 -0.44 0.00 0.00 34.13 32.54 1xsa s GLU 71 CO 0.03 -0.10 2.13 0.00 0.95 0.00 0.00 175.26 178.27 1xsa h ALA 72 N 0.61 1.23 -0.77 -0.84 0.00 -1.87 -2.28 119.26 115.33 1xsa h ALA 72 Ca -0.47 -0.07 0.15 0.00 0.00 0.00 0.00 54.91 54.53 1xsa h ALA 72 Cb 1.25 -0.01 -0.05 0.00 0.00 0.00 0.00 17.79 18.98 1xsa h ALA 72 CO 0.56 0.09 0.52 0.78 0.00 0.00 0.00 179.25 181.20 1xsa h GLY 73 N 0.77 0.74 -1.93 0.00 0.00 -2.00 0.14 103.07 100.79 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 0.06 0.00 0.61 0.00 0.00 0.00 176.54 177.22 1xsa n GLN 74 N -4.48 2.21 -4.34 4.80 10.64 -0.87 -4.93 117.38 120.40 1xsa n GLN 74 Ca 0.15 -1.98 -0.28 0.00 -1.83 0.00 0.00 57.00 53.06 1xsa n GLN 74 Cb 0.54 -1.45 -0.11 0.00 -0.86 0.00 0.00 30.24 28.36 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 -1.67 2.63 -0.15 2.61 1.43 0.50 -2.87 118.68 121.17 1xsa s LEU 75 Ca 0.30 -0.66 0.01 0.00 -1.03 0.00 0.00 54.13 52.75 1xsa s LEU 75 Cb 0.20 -1.43 0.01 0.00 0.03 0.00 0.00 46.19 44.99 1xsa s LEU 75 CO 0.28 0.15 -0.19 0.28 0.23 0.00 0.00 176.35 177.10 1xsa s THR 76 N -1.36 2.24 -0.58 5.49 -1.32 -0.92 -4.80 115.64 114.40 1xsa s THR 76 Ca 0.19 -0.91 -0.28 0.00 -1.21 0.00 0.00 61.69 59.48 1xsa s THR 76 Cb -0.10 -1.92 0.03 0.00 -1.51 0.00 0.00 72.50 69.00 1xsa s THR 76 CO 0.10 0.54 1.24 -0.63 -2.21 0.00 0.00 174.62 173.66 1xsa s ILE 77 N 0.93 3.96 0.51 5.08 -1.09 -1.26 -2.48 121.20 126.85 1xsa s ILE 77 Ca -0.04 0.85 0.17 0.00 -2.23 0.00 0.00 60.65 59.40 1xsa s ILE 77 Cb -0.15 -4.67 0.29 0.00 -1.58 0.00 0.00 42.46 36.36 1xsa s ILE 77 CO -0.04 -1.31 2.12 0.40 -1.23 0.00 0.00 174.94 174.88 1xsa h ILE 78 N 6.20 0.96 0.00 2.92 5.03 -1.79 -3.46 117.51 127.37 1xsa h ILE 78 Ca -0.25 -0.01 0.00 0.00 -0.12 0.00 0.00 64.86 64.47 1xsa h ILE 78 Cb 1.06 0.91 0.00 0.00 -3.03 0.00 0.00 36.82 35.77 1xsa h ILE 78 CO 1.19 0.01 0.00 -0.62 -0.68 0.00 0.00 178.15 178.04 1xsa n GLU 79 N -4.51 0.00 0.00 2.37 1.02 -1.24 -4.74 120.64 113.54 1xsa n GLU 79 Ca -0.00 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.14 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 3.52 0.62 0.00 -1.26 -4.37 105.19 103.70 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 3.16 -0.26 1.61 2.19 -1.26 -5.04 117.98 118.37 1xsa s PHE 81 Ca 0.00 -0.14 -0.03 0.00 0.33 0.00 0.00 56.93 57.09 1xsa s PHE 81 Cb 0.00 -2.30 0.15 0.00 -1.31 0.00 0.00 43.02 39.56 1xsa s PHE 81 CO 0.00 -0.24 0.49 0.21 1.83 0.00 0.00 175.22 177.52 1xsa s LYS 82 N 1.61 0.45 0.15 10.12 2.36 -1.26 -3.93 119.74 129.25 1xsa s LYS 82 Ca 0.07 0.87 -0.09 0.00 -2.55 0.00 0.00 55.97 54.26 1xsa s LYS 82 Cb -0.15 0.15 -0.00 0.00 -1.05 0.00 0.00 37.83 36.77 1xsa s LYS 82 CO 0.07 -0.54 0.28 1.03 1.55 0.00 0.00 175.35 177.74 1xsa s ARG 83 N 2.71 1.11 -0.67 4.03 1.81 -1.26 -5.01 118.95 121.68 1xsa s ARG 83 Ca 0.12 -1.12 -0.28 0.00 -1.72 0.00 0.00 55.73 52.74 1xsa s ARG 83 Cb -0.15 0.38 0.03 0.00 -0.45 0.00 0.00 34.95 34.76 1xsa s ARG 83 CO -0.18 -0.40 1.25 -1.21 -0.68 0.00 0.00 175.30 174.08 1xsa s GLU 84 N -3.94 3.32 -0.04 3.54 8.01 -1.26 -2.73 118.70 125.60 1xsa s GLU 84 Ca 0.15 -0.02 -0.30 0.00 0.01 0.00 0.00 54.97 54.81 1xsa s GLU 84 Cb 0.03 -4.11 -0.04 0.00 -4.31 0.00 0.00 34.13 25.70 1xsa s GLU 84 CO -0.02 -1.96 1.19 -1.17 0.01 0.00 0.00 175.26 173.31 1xsa s LEU 85 N 5.46 4.30 -0.13 1.80 2.96 7.63 -4.64 118.68 136.05 1xsa s LEU 85 Ca 0.39 1.84 -0.00 0.00 -0.22 0.00 0.00 54.13 56.14 1xsa s LEU 85 Cb -0.08 -3.56 0.02 0.00 0.50 0.00 0.00 46.19 43.07 1xsa s LEU 85 CO 0.19 -0.56 -0.11 0.20 -1.32 0.00 0.00 176.35 174.76 1xsa s ASN 86 N 1.40 2.46 0.16 3.68 0.02 -1.26 0.33 114.94 121.74 1xsa s ASN 86 Ca 0.56 -0.41 -0.13 0.00 -1.02 0.00 0.00 52.86 51.86 1xsa s ASN 86 Cb -0.25 -1.03 0.01 0.00 0.02 0.00 0.00 41.25 40.00 1xsa s ASN 86 CO 0.23 -0.08 0.38 -0.72 0.02 0.00 0.00 177.10 176.93 1xsa s TYR 87 N 1.58 0.08 -0.05 2.20 1.13 -1.23 -4.91 117.35 116.16 1xsa s TYR 87 Ca 0.05 -0.44 0.04 0.00 -1.41 0.00 0.00 57.07 55.31 1xsa s TYR 87 Cb -0.13 0.16 -0.02 0.00 -1.10 0.00 0.00 41.96 40.87 1xsa s TYR 87 CO -0.10 -0.77 -0.16 0.14 -2.51 0.00 0.00 175.55 172.16 1xsa s VAL 88 N -3.89 2.91 0.00 -3.49 -7.23 -1.26 -3.53 120.40 103.90 1xsa s VAL 88 Ca 0.10 -0.78 0.00 0.00 -1.81 0.00 0.00 61.98 59.50 1xsa s VAL 88 Cb 0.02 -2.13 0.00 0.00 0.56 0.00 0.00 36.38 34.83 1xsa s VAL 88 CO -0.04 0.59 0.00 0.00 -0.31 0.00 0.00 175.10 175.33 1xsa n ALA 89 N 2.39 2.07 -1.30 1.32 0.00 -1.26 -4.67 120.51 119.05 1xsa n ALA 89 Ca -0.17 0.00 -0.10 0.00 0.00 0.00 0.00 53.44 53.17 1xsa n ALA 89 Cb 0.52 0.44 0.21 0.00 0.00 0.00 0.00 19.45 20.62 1xsa n ALA 89 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 1xsa n ARG 90 N -2.42 2.26 -2.85 0.00 1.74 -1.26 -4.87 116.66 109.26 1xsa n ARG 90 Ca 0.00 -3.09 -0.14 0.00 -0.77 0.00 0.00 57.85 53.85 1xsa n ARG 90 Cb 0.44 -1.98 0.03 0.00 -1.02 0.00 0.00 32.46 29.92 1xsa n ARG 90 CO 0.00 0.00 0.00 0.09 -1.52 0.00 0.00 177.63 176.20 1xsa n ASN 91 N -0.98 -4.42 -3.47 0.55 3.02 -1.26 -4.99 115.26 103.70 1xsa n ASN 91 Ca 0.42 -0.22 -0.28 0.00 -0.03 0.00 0.00 54.58 54.47 1xsa n ASN 91 Cb 1.28 -3.21 -0.12 0.00 -0.61 0.00 0.00 39.78 37.12 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 -5.40 0.47 0.14 3.52 1.02 -1.26 -5.10 119.74 113.13 1xsa s LYS 92 Ca 0.23 -1.10 -0.31 0.00 0.02 0.00 0.00 55.97 54.81 1xsa s LYS 92 Cb -0.10 -1.21 -0.09 0.00 -0.52 0.00 0.00 37.83 35.90 1xsa s LYS 92 CO 0.29 -1.17 1.59 -1.25 -0.92 0.00 0.00 175.35 173.89 1xsa s PRO 93 N 1.34 4.21 0.05 -1.68 0.04 -1.26 -4.53 135.00 133.17 1xsa s PRO 93 Ca 0.16 2.34 -0.01 0.00 0.04 0.00 0.00 61.00 63.54 1xsa s PRO 93 Cb -0.21 -3.29 -0.04 0.00 0.04 0.00 0.00 34.50 31.01 1xsa s PRO 93 CO -0.08 -0.64 -0.03 0.15 0.04 0.00 0.00 177.00 176.44 1xsa s LYS 94 N 1.57 0.56 0.15 4.56 1.02 -1.23 -5.01 119.74 121.37 1xsa s LYS 94 Ca 0.71 -1.10 -0.29 0.00 0.02 0.00 0.00 55.97 55.31 1xsa s LYS 94 Cb -0.42 0.17 -0.07 0.00 -0.52 0.00 0.00 37.83 36.99 1xsa s LYS 94 CO 0.31 -0.09 0.92 0.99 -0.92 0.00 0.00 175.35 176.56 1xsa s THR 95 N -3.42 4.38 -0.03 2.17 2.01 -1.12 -3.53 115.64 116.10 1xsa s THR 95 Ca 0.03 2.00 0.01 0.00 0.31 0.00 0.00 61.69 64.04 1xsa s THR 95 Cb 0.04 -4.29 0.02 0.00 0.01 0.00 0.00 72.50 68.28 1xsa s THR 95 CO -0.08 0.40 -0.04 -0.69 -0.69 0.00 0.00 174.62 173.52 1xsa s VAL 96 N -0.47 0.43 -0.13 3.82 1.01 1.01 0.28 120.40 126.35 1xsa s VAL 96 Ca 0.43 -0.11 -0.04 0.00 0.00 0.00 0.00 61.98 62.26 1xsa s VAL 96 Cb -0.24 -0.45 -0.03 0.00 0.00 0.00 0.00 36.38 35.66 1xsa s VAL 96 CO 0.29 0.18 -0.00 -0.63 0.00 0.00 0.00 175.10 174.94 1xsa s ILE 97 N 0.64 4.22 -0.12 2.22 1.01 0.93 1.07 121.20 131.16 1xsa s ILE 97 Ca -0.08 -0.26 0.02 0.00 0.00 0.00 0.00 60.65 60.33 1xsa s ILE 97 Cb -0.11 -2.83 -0.01 0.00 0.01 0.00 0.00 42.46 39.52 1xsa s ILE 97 CO -0.00 0.53 -0.18 -0.31 0.00 0.00 0.00 174.94 174.97 1xsa s TYR 98 N -0.10 2.70 0.18 3.97 1.51 -1.10 0.39 117.35 124.90 1xsa s TYR 98 Ca 0.04 -0.92 0.10 0.00 -1.01 0.00 0.00 57.07 55.27 1xsa s TYR 98 Cb -0.13 -1.80 -0.04 0.00 -0.11 0.00 0.00 41.96 39.88 1xsa s TYR 98 CO 0.02 -0.37 -0.15 -1.58 -1.11 0.00 0.00 175.55 172.37 1xsa s TRP 99 N 0.47 2.52 0.13 2.71 0.51 -1.11 -3.99 118.94 120.17 1xsa s TRP 99 Ca -0.13 -0.27 -0.27 0.00 -2.12 0.00 0.00 56.10 53.32 1xsa s TRP 99 Cb -0.17 -1.24 -0.07 0.00 -0.81 0.00 0.00 33.47 31.18 1xsa s TRP 99 CO 0.05 0.50 0.84 -0.51 -0.51 0.00 0.00 176.95 177.32 1xsa s LEU 100 N -2.74 4.54 -0.04 2.99 1.43 -1.25 0.24 118.68 123.84 1xsa s LEU 100 Ca 0.23 1.66 -0.04 0.00 -1.03 0.00 0.00 54.13 54.95 1xsa s LEU 100 Cb -0.09 -3.38 0.01 0.00 0.03 0.00 0.00 46.19 42.76 1xsa s LEU 100 CO 0.13 0.08 0.11 0.00 0.23 0.00 0.00 176.35 176.90 1xsa s ALA 101 N -0.56 -0.27 -0.04 4.21 0.00 0.16 -2.10 121.76 123.17 1xsa s ALA 101 Ca 0.40 0.23 0.05 0.00 0.00 0.00 0.00 51.96 52.64 1xsa s ALA 101 Cb -0.23 -0.14 -0.01 0.00 0.00 0.00 0.00 23.12 22.74 1xsa s ALA 101 CO 0.27 -0.08 -0.19 -2.00 0.00 0.00 0.00 175.76 173.76 1xsa s GLU 102 N -0.17 1.87 -0.34 0.00 2.12 -1.04 -1.52 118.70 119.62 1xsa s GLU 102 Ca -0.02 -0.69 -0.19 0.00 0.36 0.00 0.00 54.97 54.43 1xsa s GLU 102 Cb -0.02 -1.66 -0.00 0.00 0.26 0.00 0.00 34.13 32.70 1xsa s GLU 102 CO 0.00 0.32 0.55 0.14 -0.54 0.00 0.00 175.26 175.73 1xsa s VAL 103 N -0.15 4.98 -1.31 3.70 -7.23 -1.19 -2.17 120.40 117.03 1xsa s VAL 103 Ca -0.00 0.45 0.18 0.00 -1.81 0.00 0.00 61.98 60.79 1xsa s VAL 103 Cb -0.11 -3.99 0.26 0.00 0.56 0.00 0.00 36.38 33.11 1xsa s VAL 103 CO 0.02 -0.22 1.54 2.29 -0.31 0.00 0.00 175.10 178.41 1xsa n LYS 104 N 5.82 0.18 -3.39 4.82 0.00 -1.14 -4.28 118.16 120.18 1xsa n LYS 104 Ca -0.04 0.14 -0.44 0.00 -0.00 0.00 0.00 58.31 57.97 1xsa n LYS 104 Cb 0.49 -1.50 -0.06 0.00 -0.00 0.00 0.00 35.03 33.96 1xsa n LYS 104 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.40 176.89 1xsa s ASP 105 N -2.69 6.05 0.53 -5.58 -0.00 -1.26 -4.90 116.67 108.82 1xsa s ASP 105 Ca 0.15 -1.77 0.23 0.00 -0.00 0.00 0.00 52.55 51.16 1xsa s ASP 105 Cb 0.12 -2.15 1.37 0.00 -0.00 0.00 0.00 42.92 42.25 1xsa s ASP 105 CO 0.28 -0.79 2.04 0.22 -0.00 0.00 0.00 175.17 176.93 1xsa h TYR 106 N 8.75 0.00 -0.65 4.23 5.03 -1.98 0.23 116.97 132.59 1xsa h TYR 106 Ca -0.27 0.00 -0.27 0.00 2.58 0.00 0.00 58.73 60.76 1xsa h TYR 106 Cb 1.09 0.00 -0.16 0.00 1.55 0.00 0.00 36.73 39.21 1xsa h TYR 106 CO 0.69 0.00 0.25 -3.47 -1.32 0.00 0.00 178.16 174.32 1xsa n ASP 107 N -4.41 3.67 -4.26 -2.11 4.64 -1.26 -5.03 116.55 107.79 1xsa n ASP 107 Ca 0.06 -3.49 -0.38 0.00 -1.38 0.00 0.00 54.79 49.60 1xsa n ASP 107 Cb 0.45 -0.72 0.03 0.00 -1.04 0.00 0.00 41.12 39.85 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 -0.80 0.57 -3.17 5.18 3.14 0.81 -4.83 118.33 119.24 1xsa n VAL 108 Ca 0.42 -0.47 -0.44 0.00 -2.96 0.00 0.00 64.34 60.89 1xsa n VAL 108 Cb 1.32 -0.23 -0.07 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 -1.73 3.13 -1.02 1.45 2.56 -1.26 -4.98 118.70 116.84 1xsa s GLU 109 Ca 0.56 -0.85 -0.23 0.00 0.00 0.00 0.00 54.97 54.45 1xsa s GLU 109 Cb -0.39 -4.08 0.04 0.00 2.00 0.00 0.00 34.13 31.71 1xsa s GLU 109 CO 0.67 -1.17 1.52 0.42 -0.56 0.00 0.00 175.26 176.15 1xsa s ILE 110 N 2.57 3.88 -0.23 -3.70 -1.09 -1.26 -4.37 121.20 116.99 1xsa s ILE 110 Ca 0.15 -0.78 -0.14 0.00 -2.23 0.00 0.00 60.65 57.65 1xsa s ILE 110 Cb -0.19 -4.95 -0.04 0.00 -1.58 0.00 0.00 42.46 35.70 1xsa s ILE 110 CO 0.12 -1.83 0.30 -0.13 -1.23 0.00 0.00 174.94 172.17 1xsa s ARG 111 N 5.16 4.11 -0.48 2.79 0.52 0.47 -4.83 118.95 126.70 1xsa s ARG 111 Ca 0.49 -0.01 -0.15 0.00 -0.52 0.00 0.00 55.73 55.55 1xsa s ARG 111 Cb -0.00 -3.55 0.09 0.00 0.52 0.00 0.00 34.95 32.00 1xsa s ARG 111 CO -0.08 -0.03 0.40 -0.51 0.02 0.00 0.00 175.30 175.10 1xsa s LEU 112 N 1.31 5.69 0.94 2.53 1.43 -1.23 0.16 118.68 129.51 1xsa s LEU 112 Ca 0.14 -1.45 -0.12 0.00 -1.03 0.00 0.00 54.13 51.67 1xsa s LEU 112 Cb -0.14 -2.16 0.15 0.00 0.03 0.00 0.00 46.19 44.06 1xsa s LEU 112 CO 0.07 -0.68 1.10 -0.44 0.23 0.00 0.00 176.35 176.64 1xsa s SER 113 N 2.74 3.19 -0.98 2.29 0.01 -0.02 -4.71 113.70 116.23 1xsa s SER 113 Ca 0.04 1.20 -0.24 0.00 1.31 0.00 0.00 55.95 58.26 1xsa s SER 113 Cb -0.25 -1.85 -0.25 0.00 0.21 0.00 0.00 66.02 63.88 1xsa s SER 113 CO 0.05 -2.78 2.48 1.57 0.41 0.00 0.00 173.24 174.97 1xsa n HIS 114 N -3.95 0.39 0.00 2.43 -0.00 -1.26 -2.93 115.22 109.91 1xsa n HIS 114 Ca 0.06 0.27 0.00 0.00 0.46 0.00 0.00 57.72 58.51 1xsa n HIS 114 Cb 0.57 -1.80 0.00 0.00 -0.12 0.00 0.00 29.99 28.64 1xsa n HIS 114 CO 0.00 0.00 0.00 0.39 0.46 0.00 0.00 176.34 177.19 1xsa n GLU 115 N 7.46 0.00 -4.96 1.57 1.02 -1.26 -5.01 120.64 119.45 1xsa n GLU 115 Ca 0.65 0.00 -0.30 0.00 -0.02 0.00 0.00 57.16 57.49 1xsa n GLU 115 Cb 0.06 0.00 -0.15 0.00 -0.02 0.00 0.00 31.44 31.33 1xsa n GLU 115 CO 0.00 0.00 0.00 -1.01 1.18 0.00 0.00 177.13 177.30 1xsa s HIS 116 N 0.00 2.34 0.00 -0.32 3.76 -1.15 -4.19 115.29 115.73 1xsa s HIS 116 Ca 0.00 -0.41 0.00 0.00 -0.15 0.00 0.00 55.06 54.50 1xsa s HIS 116 Cb 0.00 -1.41 0.00 0.00 1.11 0.00 0.00 32.58 32.28 1xsa s HIS 116 CO 0.00 0.11 0.85 1.04 -0.85 0.00 0.00 174.74 175.89 1xsa n GLN 117 N 1.87 2.11 -3.79 1.40 6.02 -1.25 -4.58 117.38 119.17 1xsa n GLN 117 Ca -0.17 -1.20 -0.13 0.00 -0.01 0.00 0.00 57.00 55.49 1xsa n GLN 117 Cb 0.52 -0.85 -0.14 0.00 1.02 0.00 0.00 30.24 30.79 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 -0.70 -0.27 -0.12 -1.58 0.00 -1.21 -4.98 121.76 112.90 1xsa s ALA 118 Ca 0.00 0.51 -0.18 0.00 0.00 0.00 0.00 51.96 52.28 1xsa s ALA 118 Cb 0.00 -0.33 0.04 0.00 0.00 0.00 0.00 23.12 22.84 1xsa s ALA 118 CO 0.00 -0.11 0.47 1.52 0.00 0.00 0.00 175.76 177.64 1xsa s TYR 119 N 0.65 -0.47 0.03 0.00 1.13 -1.26 -0.39 117.35 117.05 1xsa s TYR 119 Ca -0.05 1.03 -0.06 0.00 -1.41 0.00 0.00 57.07 56.58 1xsa s TYR 119 Cb -0.07 0.19 -0.01 0.00 -1.10 0.00 0.00 41.96 40.98 1xsa s TYR 119 CO -0.03 -0.34 0.11 1.03 -2.51 0.00 0.00 175.55 173.81 1xsa s ARG 120 N -0.33 0.59 -0.54 -3.49 0.52 -1.08 -4.98 118.95 109.64 1xsa s ARG 120 Ca -0.05 -0.70 -0.09 0.00 -0.52 0.00 0.00 55.73 54.37 1xsa s ARG 120 Cb -0.03 0.24 0.14 0.00 0.52 0.00 0.00 34.95 35.81 1xsa s ARG 120 CO 0.03 -0.15 0.42 -1.58 0.02 0.00 0.00 175.30 174.03 1xsa s TRP 121 N -2.48 3.45 0.48 -0.53 0.52 -1.25 -2.64 118.94 116.48 1xsa s TRP 121 Ca -0.06 -1.95 0.03 0.00 0.02 0.00 0.00 56.10 54.14 1xsa s TRP 121 Cb -0.02 -3.52 -0.03 0.00 -1.15 0.00 0.00 33.47 28.74 1xsa s TRP 121 CO -0.04 -0.98 0.01 -0.51 0.02 0.00 0.00 176.95 175.45 1xsa s LEU 122 N 1.07 2.48 0.00 2.99 1.02 0.41 -4.74 118.68 121.91 1xsa s LEU 122 Ca 0.08 -1.56 -0.07 0.00 0.02 0.00 0.00 54.13 52.60 1xsa s LEU 122 Cb -0.24 -0.78 0.16 0.00 0.02 0.00 0.00 46.19 45.35 1xsa s LEU 122 CO -0.02 -0.72 1.03 0.61 0.02 0.00 0.00 176.35 177.27 1xsa n GLY 123 N -1.16 -0.26 0.11 -3.19 0.00 -1.26 0.52 105.19 99.94 1xsa n GLY 123 Ca -0.14 -1.89 -0.08 0.00 0.00 0.00 0.00 46.02 43.91 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 -0.14 0.25 0.99 5.85 -1.86 0.46 115.31 120.86 1xsa h LEU 124 Ca -0.34 0.06 -0.00 0.00 0.84 0.00 0.00 57.88 58.44 1xsa h LEU 124 Cb 1.09 0.11 -0.01 0.00 0.37 0.00 0.00 40.66 42.22 1xsa h LEU 124 CO 0.30 -0.04 -0.19 1.05 -0.34 0.00 0.00 178.44 179.22 1xsa h GLU 125 N 0.03 -0.42 -0.52 1.25 4.11 -1.96 0.92 114.58 117.99 1xsa h GLU 125 Ca 0.10 0.03 -0.03 0.00 0.07 0.00 0.00 59.36 59.53 1xsa h GLU 125 Cb 0.15 0.10 -0.03 0.00 0.50 0.00 0.00 28.75 29.47 1xsa h GLU 125 CO -0.20 -0.28 0.18 1.49 0.07 0.00 0.00 179.01 180.27 1xsa h GLU 126 N -0.44 0.76 -0.13 1.06 4.81 -1.88 -0.67 114.58 118.10 1xsa h GLU 126 Ca -0.02 -0.12 -0.09 0.00 -0.13 0.00 0.00 59.36 59.00 1xsa h GLU 126 Cb 0.39 -0.13 -0.01 0.00 0.63 0.00 0.00 28.75 29.62 1xsa h GLU 126 CO -0.01 0.65 -0.34 0.00 -0.73 0.00 0.00 179.01 178.58 1xsa h ALA 127 N 1.45 1.19 -0.68 2.92 0.00 0.62 -2.71 119.26 122.05 1xsa h ALA 127 Ca 0.18 -0.36 -0.07 0.00 0.00 0.00 0.00 54.91 54.66 1xsa h ALA 127 Cb 0.19 -0.09 -0.03 0.00 0.00 0.00 0.00 17.79 17.86 1xsa h ALA 127 CO -0.01 0.54 0.16 0.00 0.00 0.00 0.00 179.25 179.94 1xsa h GLN 129 N 1.02 0.46 -0.23 0.00 -0.00 -1.20 -2.24 115.11 112.93 1xsa h GLN 129 Ca 0.21 -0.21 -0.03 0.00 -0.00 0.00 0.00 58.65 58.63 1xsa h GLN 129 Cb 0.37 -0.01 -0.01 0.00 -0.00 0.00 0.00 27.48 27.83 1xsa h GLN 129 CO 0.00 0.75 0.03 -0.07 -0.00 0.00 0.00 178.83 179.54 1xsa h LEU 130 N 0.17 0.36 0.40 0.06 3.38 -1.37 -3.16 115.31 115.15 1xsa h LEU 130 Ca 0.05 -0.27 -0.01 0.00 0.09 0.00 0.00 57.88 57.74 1xsa h LEU 130 Cb 0.61 -0.10 -0.02 0.00 0.09 0.00 0.00 40.66 41.25 1xsa h LEU 130 CO 0.03 0.54 -0.34 0.00 0.09 0.00 0.00 178.44 178.76 1xsa h ALA 131 N 0.84 -0.77 0.00 1.53 0.00 -0.90 -3.36 119.26 116.60 1xsa h ALA 131 Ca 0.07 -0.13 0.00 0.00 0.00 0.00 0.00 54.91 54.85 1xsa h ALA 131 Cb 0.34 0.47 0.00 0.00 0.00 0.00 0.00 17.79 18.60 1xsa h ALA 131 CO 0.01 -0.96 0.00 0.00 0.00 0.00 0.00 179.25 178.29 1xsa n GLN 132 N -5.46 0.00 -3.97 0.00 10.64 -0.84 -4.82 117.38 112.93 1xsa n GLN 132 Ca -0.10 0.00 -0.36 0.00 -1.83 0.00 0.00 57.00 54.71 1xsa n GLN 132 Cb 0.36 -3.47 -0.08 0.00 -0.86 0.00 0.00 30.24 26.19 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 -2.06 3.40 0.22 2.61 0.08 -1.26 -4.99 117.98 115.99 1xsa s PHE 133 Ca 0.00 0.32 -0.08 0.00 0.12 0.00 0.00 56.93 57.30 1xsa s PHE 133 Cb 0.00 -1.99 0.28 0.00 -0.57 0.00 0.00 43.02 40.74 1xsa s PHE 133 CO 0.00 0.47 1.83 -0.22 -0.10 0.00 0.00 175.22 177.19 1xsa h LYS 134 N 5.75 0.78 -0.26 0.44 3.64 -1.98 0.13 116.57 125.07 1xsa h LYS 134 Ca -0.47 -0.05 -0.04 0.00 -1.27 0.00 0.00 60.65 58.82 1xsa h LYS 134 Cb 1.19 -0.18 -0.01 0.00 -0.41 0.00 0.00 32.23 32.83 1xsa h LYS 134 CO 0.64 0.52 -0.00 0.93 -2.27 0.00 0.00 179.45 179.26 1xsa h GLU 135 N 0.80 0.46 -0.27 1.90 5.08 -1.94 -0.78 114.58 119.84 1xsa h GLU 135 Ca 0.33 -0.15 -0.00 0.00 -1.00 0.00 0.00 59.36 58.54 1xsa h GLU 135 Cb 0.18 -0.04 -0.01 0.00 0.50 0.00 0.00 28.75 29.38 1xsa h GLU 135 CO -0.18 0.63 0.16 0.52 -1.00 0.00 0.00 179.01 179.13 1xsa h MET 136 N 0.23 0.36 -0.55 2.33 2.86 -1.81 4.07 114.93 122.43 1xsa h MET 136 Ca 0.07 -0.04 0.03 0.00 -2.06 0.00 0.00 59.70 57.71 1xsa h MET 136 Cb 0.42 -0.07 -0.04 0.00 0.06 0.00 0.00 31.60 31.97 1xsa h MET 136 CO 0.01 0.30 0.32 0.87 1.06 0.00 0.00 176.91 179.47 1xsa h LYS 137 N 0.33 0.60 -0.13 1.72 1.57 -0.69 0.65 116.57 120.62 1xsa h LYS 137 Ca 0.09 -0.04 -0.11 0.00 -1.87 0.00 0.00 60.65 58.73 1xsa h LYS 137 Cb 0.03 -0.14 0.00 0.00 0.08 0.00 0.00 32.23 32.21 1xsa h LYS 137 CO -0.02 0.40 -0.36 0.00 -0.57 0.00 0.00 179.45 178.90 1xsa h ALA 138 N 1.26 0.22 -1.01 3.86 0.00 -0.42 0.77 119.26 123.94 1xsa h ALA 138 Ca 0.23 -0.44 0.07 0.00 0.00 0.00 0.00 54.91 54.77 1xsa h ALA 138 Cb 0.06 -0.03 -0.07 0.00 0.00 0.00 0.00 17.79 17.76 1xsa h ALA 138 CO -0.12 0.29 0.65 0.00 0.00 0.00 0.00 179.25 180.07 1xsa h ALA 139 N 0.52 1.40 -0.17 0.00 0.00 0.83 3.36 119.26 125.21 1xsa h ALA 139 Ca -0.01 -0.02 -0.18 0.00 0.00 0.00 0.00 54.91 54.70 1xsa h ALA 139 Cb 0.97 -0.30 0.01 0.00 0.00 0.00 0.00 17.79 18.47 1xsa h ALA 139 CO 0.08 0.43 -0.59 -0.07 0.00 0.00 0.00 179.25 179.10 1xsa h LEU 140 N 1.17 0.82 -0.05 0.00 3.38 0.44 0.78 115.31 121.85 1xsa h LEU 140 Ca 0.44 -0.60 -0.04 0.00 0.09 0.00 0.00 57.88 57.77 1xsa h LEU 140 Cb 0.18 -0.24 0.00 0.00 0.09 0.00 0.00 40.66 40.69 1xsa h LEU 140 CO -0.18 1.28 -0.12 -0.61 0.09 0.00 0.00 178.44 178.91 1xsa h GLN 141 N 0.41 0.18 -0.48 1.13 4.15 0.22 0.37 115.11 121.08 1xsa h GLN 141 Ca -0.03 -0.12 -0.07 0.00 0.77 0.00 0.00 58.65 59.21 1xsa h GLN 141 Cb 1.22 0.02 -0.02 0.00 0.21 0.00 0.00 27.48 28.90 1xsa h GLN 141 CO 0.13 0.70 0.03 0.93 -1.93 0.00 0.00 178.83 178.69 1xsa h GLU 142 N -0.33 0.78 -0.41 1.69 5.08 0.61 -0.51 114.58 121.49 1xsa h GLU 142 Ca 0.00 -0.20 -0.02 0.00 -1.00 0.00 0.00 59.36 58.14 1xsa h GLU 142 Cb 0.70 -0.10 -0.02 0.00 0.50 0.00 0.00 28.75 29.84 1xsa h GLU 142 CO 0.03 0.77 0.16 0.78 -1.00 0.00 0.00 179.01 179.75 1xsa h GLY 143 N 0.96 0.65 1.01 -3.84 0.00 -0.78 -2.07 103.07 99.01 1xsa h GLY 143 Ca 0.15 -0.36 0.04 0.00 0.00 0.00 0.00 47.33 47.16 1xsa h GLY 143 CO 0.01 0.34 0.58 0.45 0.00 0.00 0.00 176.54 177.92 1xsa h HIS 144 N 0.52 1.06 -0.50 5.60 3.86 -0.24 -1.89 115.15 123.56 1xsa h HIS 144 Ca 0.14 0.03 0.07 0.00 -1.16 0.00 0.00 60.37 59.44 1xsa h HIS 144 Cb 0.19 -0.36 -0.06 0.00 1.06 0.00 0.00 27.41 28.24 1xsa h HIS 144 CO -0.00 0.62 0.16 0.37 0.86 0.00 0.00 177.93 179.94 1xsa h GLN 145 N 1.10 0.32 -0.10 2.45 5.75 -0.40 -1.03 115.11 123.20 1xsa h GLN 145 Ca 0.35 -0.02 -0.01 0.00 -0.15 0.00 0.00 58.65 58.83 1xsa h GLN 145 Cb 0.03 -0.07 -0.00 0.00 1.07 0.00 0.00 27.48 28.50 1xsa h GLN 145 CO -0.11 0.21 0.04 0.35 -2.65 0.00 0.00 178.83 176.68 1xsa h PHE 146 N 0.33 0.16 -0.96 3.99 3.04 -1.11 -2.63 116.94 119.76 1xsa h PHE 146 Ca 0.24 -0.01 0.18 0.00 3.98 0.00 0.00 57.97 62.35 1xsa h PHE 146 Cb 0.27 -0.05 -0.10 0.00 2.56 0.00 0.00 35.95 38.63 1xsa h PHE 146 CO -0.17 0.27 0.56 -0.07 -2.02 0.00 0.00 178.31 176.87 1xsa h LEU 147 N 0.00 0.71 -2.01 0.59 3.38 -0.81 0.88 115.31 118.05 1xsa h LEU 147 Ca 0.03 0.10 -0.01 0.00 0.09 0.00 0.00 57.88 58.09 1xsa h LEU 147 Cb 0.18 -0.03 -0.00 0.00 0.09 0.00 0.00 40.66 40.90 1xsa h LEU 147 CO -0.00 0.26 -0.03 0.00 0.09 0.00 0.00 178.44 178.76 1xsa n SER 149 N -4.40 0.34 -0.24 0.00 2.88 0.30 -4.17 113.62 108.34 1xsa n SER 149 Ca -0.03 0.45 0.00 0.00 -1.33 0.00 0.00 58.87 57.96 1xsa n SER 149 Cb 0.11 -0.50 0.00 0.00 -0.75 0.00 0.00 64.21 63.07 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 -1.78 0.00 -0.11 2.46 5.41 0.16 -4.90 119.36 120.59 1xsa n ILE 150 Ca 0.06 0.00 0.05 0.00 1.00 0.00 0.00 62.75 63.86 1xsa n ILE 150 Cb 0.37 0.00 0.25 0.00 -0.71 0.00 0.00 39.64 39.56 1xsa n ILE 150 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 176.55 174.71 1xsa n GLU 151 N 0.00 3.31 -0.10 0.38 0.28 -1.26 -4.20 120.64 119.05 1xsa n GLU 151 Ca 0.00 -1.98 -0.12 0.00 -0.16 0.00 0.00 57.16 54.90 1xsa n GLU 151 Cb 0.00 -1.90 -0.04 0.00 1.43 0.00 0.00 31.44 30.93 1xsa n GLU 151 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97 1xsa h ALA 152 N 3.38 0.42 -0.03 -1.84 0.00 -1.81 -3.51 119.26 115.87 1xsa h ALA 152 Ca 0.00 -0.34 0.00 0.00 0.00 0.00 0.00 54.91 54.57 1xsa h ALA 152 Cb 1.33 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 19.03 1xsa h ALA 152 CO 0.27 0.33 0.00 1.28 0.00 0.00 0.00 179.25 181.13