#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1t18 s GLU 2 N 0.00 4.31 -0.88 3.17 0.41 0.41 -4.99 118.70 121.13 1t18 s GLU 2 Ca 0.00 1.04 -0.16 0.00 -0.41 0.00 0.00 54.97 55.45 1t18 s GLU 2 Cb 0.00 -3.57 0.19 0.00 -1.78 0.00 0.00 34.13 28.97 1t18 s GLU 2 CO 0.00 -0.32 0.92 -1.01 -0.49 0.00 0.00 175.26 174.36 1t18 s HIS 3 N 2.11 3.54 -0.09 1.61 3.76 -1.26 -4.47 115.29 120.49 1t18 s HIS 3 Ca 0.39 -1.80 0.01 0.00 -0.15 0.00 0.00 55.06 53.51 1t18 s HIS 3 Cb -0.17 -3.99 0.02 0.00 1.11 0.00 0.00 32.58 29.55 1t18 s HIS 3 CO 0.13 -1.18 -0.09 0.08 -0.85 0.00 0.00 174.74 172.83 1t18 s VAL 4 N 1.05 1.06 0.04 -0.90 1.01 -1.26 -5.14 120.40 116.26 1t18 s VAL 4 Ca 0.24 -0.36 -0.21 0.00 0.00 0.00 0.00 61.98 61.65 1t18 s VAL 4 Cb -0.08 -1.03 -0.06 0.00 0.00 0.00 0.00 36.38 35.21 1t18 s VAL 4 CO -0.09 0.36 0.61 0.00 0.00 0.00 0.00 175.10 175.98 1t18 s ALA 5 N 1.26 3.52 0.23 5.51 0.00 -1.26 -4.71 121.76 126.31 1t18 s ALA 5 Ca -0.03 0.07 -0.31 0.00 0.00 0.00 0.00 51.96 51.69 1t18 s ALA 5 Cb -0.14 -2.73 -0.11 0.00 0.00 0.00 0.00 23.12 20.14 1t18 s ALA 5 CO -0.03 0.27 1.60 0.12 0.00 0.00 0.00 175.76 177.71 1t18 s PHE 6 N -0.63 2.92 -0.30 0.00 2.19 -1.26 -1.84 117.98 119.05 1t18 s PHE 6 Ca 0.31 0.67 0.00 0.00 0.33 0.00 0.00 56.93 58.24 1t18 s PHE 6 Cb -0.19 -4.01 0.00 0.00 -1.31 0.00 0.00 43.02 37.51 1t18 s PHE 6 CO 0.19 -3.59 0.00 0.41 1.83 0.00 0.00 175.22 174.06 1t18 n GLY 7 N 3.04 0.60 3.76 13.12 0.00 -1.26 -5.02 105.19 119.44 1t18 n GLY 7 Ca 0.11 -0.65 -0.39 0.00 0.00 0.00 0.00 46.02 45.09 1t18 n GLY 7 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1t18 s SER 8 N -2.69 5.72 0.23 1.61 0.01 -0.77 -4.93 113.70 112.88 1t18 s SER 8 Ca 0.00 2.85 -0.08 0.00 1.31 0.00 0.00 55.95 60.03 1t18 s SER 8 Cb 0.00 -2.65 0.21 0.00 0.21 0.00 0.00 66.02 63.80 1t18 s SER 8 CO 0.00 -1.27 1.90 -0.08 0.41 0.00 0.00 173.24 174.19 1t18 h GLU 9 N 2.08 1.12 -0.85 12.44 4.57 -1.95 -3.07 114.58 128.92 1t18 h GLU 9 Ca -0.51 -0.07 -0.59 0.00 -1.18 0.00 0.00 59.36 57.01 1t18 h GLU 9 Cb 1.27 -0.25 -0.34 0.00 -0.16 0.00 0.00 28.75 29.27 1t18 h GLU 9 CO 0.60 0.74 0.08 -0.25 -1.18 0.00 0.00 179.01 179.00 1t18 n ASP 10 N -4.49 6.12 0.22 1.04 8.00 -1.26 -4.72 116.55 121.45 1t18 n ASP 10 Ca 0.10 -3.77 0.07 0.00 0.71 0.00 0.00 54.79 51.89 1t18 n ASP 10 Cb 0.03 -0.68 0.52 0.00 -0.02 0.00 0.00 41.12 40.97 1t18 n ASP 10 CO 0.00 0.00 0.00 -0.29 -0.39 0.00 0.00 177.20 176.52 1t18 h ILE 11 N 1.51 0.99 0.00 0.53 2.10 -1.92 -2.40 117.51 118.31 1t18 h ILE 11 Ca 0.48 -0.83 -0.10 0.00 1.08 0.00 0.00 64.86 65.50 1t18 h ILE 11 Cb 1.22 1.47 -0.01 0.00 -1.09 0.00 0.00 36.82 38.40 1t18 h ILE 11 CO 1.15 0.22 -0.49 1.05 -1.08 0.00 0.00 178.15 179.01 1t18 h GLU 12 N 0.00 0.00 -0.09 2.19 9.09 -1.88 -1.30 114.58 122.60 1t18 h GLU 12 Ca -0.00 0.00 -0.19 0.00 0.05 0.00 0.00 59.36 59.22 1t18 h GLU 12 Cb 0.45 0.00 0.01 0.00 -1.65 0.00 0.00 28.75 27.56 1t18 h GLU 12 CO 0.03 0.49 -0.69 -0.91 0.05 0.00 0.00 179.01 177.98 1t18 h ASN 13 N 0.00 0.75 -0.21 3.06 4.21 -1.82 -3.10 115.58 118.47 1t18 h ASN 13 Ca -0.00 -0.67 -0.04 0.00 1.21 0.00 0.00 56.30 56.79 1t18 h ASN 13 Cb 1.04 -0.23 -0.01 0.00 -1.12 0.00 0.00 38.32 38.01 1t18 h ASN 13 CO 0.06 1.31 -0.05 0.74 -1.29 0.00 0.00 177.43 178.21 1t18 h THR 14 N 0.26 1.28 0.00 2.81 2.02 -1.35 -2.72 112.91 115.20 1t18 h THR 14 Ca -0.06 -1.02 0.00 0.00 0.77 0.00 0.00 66.41 66.10 1t18 h THR 14 Cb 1.34 1.53 0.00 0.00 -1.74 0.00 0.00 68.15 69.28 1t18 h THR 14 CO 0.14 0.31 0.00 0.18 0.37 0.00 0.00 175.52 176.52 1t18 n LEU 15 N -4.62 0.00 0.18 2.58 4.32 -0.50 -2.64 117.00 116.32 1t18 n LEU 15 Ca -0.04 0.00 0.13 0.00 -0.02 0.00 0.00 56.01 56.08 1t18 n LEU 15 Cb 0.28 0.00 0.34 0.00 -1.62 0.00 0.00 43.42 42.42 1t18 n LEU 15 CO 0.38 0.00 0.86 0.00 -1.22 0.00 0.00 177.39 177.41 1t18 h ALA 16 N 3.30 1.00 -0.01 -1.18 0.00 -1.40 -3.17 119.26 117.80 1t18 h ALA 16 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 1t18 h ALA 16 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.79 1t18 h ALA 16 CO 0.00 0.00 -0.37 0.36 0.00 0.00 0.00 179.25 179.24 1t18 n LYS 17 N -2.74 1.23 -3.29 0.00 2.85 -1.08 -4.93 118.16 110.20 1t18 n LYS 17 Ca 0.04 -0.95 -0.39 0.00 -1.05 0.00 0.00 58.31 55.95 1t18 n LYS 17 Cb 0.44 -1.48 -0.07 0.00 -0.65 0.00 0.00 35.03 33.27 1t18 n LYS 17 CO 0.00 0.00 0.00 -1.64 -0.05 0.00 0.00 177.40 175.71 1t18 s MET 18 N -2.43 4.14 0.85 -1.58 -1.94 -1.20 -5.06 119.30 112.08 1t18 s MET 18 Ca 0.21 0.31 -0.13 0.00 -1.71 0.00 0.00 55.69 54.38 1t18 s MET 18 Cb 0.19 -3.59 0.11 0.00 2.01 0.00 0.00 34.83 33.55 1t18 s MET 18 CO 0.53 -0.19 1.21 -0.51 -0.01 0.00 0.00 175.02 176.05 1t18 s ASP 19 N 1.27 4.16 0.34 3.03 -0.00 -1.26 -4.77 116.67 119.44 1t18 s ASP 19 Ca 0.21 0.69 0.10 0.00 -0.00 0.00 0.00 52.55 53.56 1t18 s ASP 19 Cb -0.15 -1.10 0.87 0.00 -0.00 0.00 0.00 42.92 42.54 1t18 s ASP 19 CO 0.09 -2.12 1.78 -2.24 -0.00 0.00 0.00 175.17 172.69 1t18 h ASP 20 N -1.20 0.66 -0.60 0.27 -0.00 -2.00 0.34 116.42 113.88 1t18 h ASP 20 Ca -0.46 0.09 -0.05 0.00 -0.00 0.00 0.00 57.03 56.61 1t18 h ASP 20 Cb 1.31 -0.02 -0.03 0.00 -0.00 0.00 0.00 39.33 40.59 1t18 h ASP 20 CO 0.60 0.20 0.19 1.23 -0.00 0.00 0.00 179.24 181.46 1t18 h GLY 21 N 0.62 1.00 1.07 7.15 0.00 -2.00 -3.02 103.07 107.89 1t18 h GLY 21 Ca 0.58 -0.59 -0.13 0.00 0.00 0.00 0.00 47.33 47.18 1t18 h GLY 21 CO -0.35 0.56 -0.25 1.46 0.00 0.00 0.00 176.54 177.96 1t18 h GLN 22 N 0.85 0.90 -0.82 4.80 4.20 -1.32 -2.97 115.11 120.76 1t18 h GLN 22 Ca 0.19 -0.42 0.16 0.00 0.06 0.00 0.00 58.65 58.65 1t18 h GLN 22 Cb 0.29 -0.01 -0.06 0.00 0.30 0.00 0.00 27.48 28.00 1t18 h GLN 22 CO -0.01 1.07 0.54 -0.07 -0.67 0.00 0.00 178.83 179.69 1t18 h LEU 23 N 0.72 0.43 0.00 1.46 3.38 -1.18 0.14 115.31 120.27 1t18 h LEU 23 Ca 0.09 0.03 0.00 0.00 0.09 0.00 0.00 57.88 58.09 1t18 h LEU 23 Cb 0.82 -0.05 0.00 0.00 0.09 0.00 0.00 40.66 41.52 1t18 h LEU 23 CO 0.07 0.21 0.00 0.47 0.09 0.00 0.00 178.44 179.28 1t18 n ASP 24 N -4.50 0.00 -0.98 -0.43 8.00 -1.12 -2.31 116.55 115.21 1t18 n ASP 24 Ca 0.16 -0.29 0.08 0.00 0.71 0.00 0.00 54.79 55.45 1t18 n ASP 24 Cb 0.57 -0.07 0.24 0.00 -0.02 0.00 0.00 41.12 41.83 1t18 n ASP 24 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1t18 n GLY 25 N -0.15 3.06 3.85 0.44 0.00 0.50 -4.70 105.19 108.18 1t18 n GLY 25 Ca 0.09 -0.68 -0.32 0.00 0.00 0.00 0.00 46.02 45.11 1t18 n GLY 25 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1t18 s LEU 26 N -1.64 3.98 0.00 0.99 1.43 -0.98 -0.45 118.68 122.02 1t18 s LEU 26 Ca 0.36 1.32 0.24 0.00 -1.03 0.00 0.00 54.13 55.03 1t18 s LEU 26 Cb 0.23 -4.15 1.11 0.00 0.03 0.00 0.00 46.19 43.41 1t18 s LEU 26 CO 0.17 -0.28 1.80 0.00 0.23 0.00 0.00 176.35 178.27 1t18 n ALA 27 N -0.62 2.16 -2.15 4.21 0.00 -1.26 -4.73 120.51 118.11 1t18 n ALA 27 Ca 0.04 -0.09 -0.10 0.00 0.00 0.00 0.00 53.44 53.29 1t18 n ALA 27 Cb 0.53 -1.40 -0.10 0.00 0.00 0.00 0.00 19.45 18.49 1t18 n ALA 27 CO 0.00 0.00 0.00 -0.59 0.00 0.00 0.00 177.50 176.91 1t18 s PHE 28 N -2.87 0.82 0.32 0.00 -0.12 -1.26 -5.05 117.98 109.82 1t18 s PHE 28 Ca 0.15 -1.08 -0.29 0.00 -0.05 0.00 0.00 56.93 55.67 1t18 s PHE 28 Cb 0.16 -0.49 -0.10 0.00 -0.63 0.00 0.00 43.02 41.96 1t18 s PHE 28 CO 0.42 -0.35 1.24 0.20 -0.05 0.00 0.00 175.22 176.68 1t18 s GLY 29 N -3.03 3.01 -0.04 1.99 0.00 0.38 -4.63 107.32 105.00 1t18 s GLY 29 Ca 0.16 1.13 -0.02 0.00 0.00 0.00 0.00 44.72 46.00 1t18 s GLY 29 CO -0.03 1.76 0.07 0.00 0.00 0.00 0.00 173.10 174.90 1t18 s ALA 30 N -1.17 0.07 -0.06 3.20 0.00 -1.26 -1.43 121.76 121.12 1t18 s ALA 30 Ca 0.48 0.33 0.05 0.00 0.00 0.00 0.00 51.96 52.83 1t18 s ALA 30 Cb -0.37 -0.49 -0.01 0.00 0.00 0.00 0.00 23.12 22.26 1t18 s ALA 30 CO 0.48 -0.32 -0.22 0.42 0.00 0.00 0.00 175.76 176.12 1t18 s ILE 31 N 1.67 1.82 -0.19 0.00 1.01 0.05 -2.09 121.20 123.47 1t18 s ILE 31 Ca -0.02 -0.93 -0.05 0.00 0.00 0.00 0.00 60.65 59.66 1t18 s ILE 31 Cb -0.12 -1.55 -0.02 0.00 0.01 0.00 0.00 42.46 40.77 1t18 s ILE 31 CO -0.04 0.51 -0.01 -1.58 0.00 0.00 0.00 174.94 173.82 1t18 s GLN 32 N -0.02 3.62 0.14 2.79 0.74 -0.69 -1.20 119.66 125.04 1t18 s GLN 32 Ca -0.06 -0.53 0.08 0.00 0.05 0.00 0.00 55.36 54.91 1t18 s GLN 32 Cb -0.13 -3.02 -0.04 0.00 1.10 0.00 0.00 33.01 30.91 1t18 s GLN 32 CO 0.04 0.08 -0.10 -0.51 -0.55 0.00 0.00 175.29 174.24 1t18 s LEU 33 N 0.82 2.99 0.86 3.68 1.43 0.10 -0.32 118.68 128.23 1t18 s LEU 33 Ca -0.00 -0.48 -0.09 0.00 -1.03 0.00 0.00 54.13 52.53 1t18 s LEU 33 Cb -0.14 -1.74 0.17 0.00 0.03 0.00 0.00 46.19 44.50 1t18 s LEU 33 CO 0.02 0.14 1.18 1.51 0.23 0.00 0.00 176.35 179.43 1t18 s ASP 34 N -2.48 3.67 0.46 2.29 1.47 -0.71 0.49 116.67 121.86 1t18 s ASP 34 Ca 0.23 0.01 0.32 0.00 1.18 0.00 0.00 52.55 54.28 1t18 s ASP 34 Cb -0.10 -0.21 1.56 0.00 -0.34 0.00 0.00 42.92 43.83 1t18 s ASP 34 CO 0.14 -2.35 1.96 1.23 0.68 0.00 0.00 175.17 176.83 1t18 h GLY 35 N -1.16 0.00 -0.22 2.12 0.00 -1.82 -0.81 103.07 101.18 1t18 h GLY 35 Ca -0.41 0.00 0.00 0.00 0.00 0.00 0.00 47.33 46.92 1t18 h GLY 35 CO 0.40 0.00 -0.45 1.22 0.00 0.00 0.00 176.54 177.71 1t18 n ASP 36 N -2.68 1.38 0.00 0.19 8.00 -1.26 -4.95 116.55 117.23 1t18 n ASP 36 Ca -0.01 -1.10 0.00 0.00 0.71 0.00 0.00 54.79 54.39 1t18 n ASP 36 Cb 0.14 0.38 0.00 0.00 -0.02 0.00 0.00 41.12 41.62 1t18 n ASP 36 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1t18 n GLY 37 N 1.40 0.75 3.76 0.44 0.00 -0.31 -4.94 105.19 106.30 1t18 n GLY 37 Ca 0.10 -0.21 -0.40 0.00 0.00 0.00 0.00 46.02 45.51 1t18 n GLY 37 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 1t18 s ASN 38 N -2.19 7.29 -0.16 1.61 0.01 -1.26 -1.47 114.94 118.77 1t18 s ASN 38 Ca 0.00 2.14 -0.29 0.00 -0.71 0.00 0.00 52.86 54.00 1t18 s ASN 38 Cb 0.00 -2.61 -0.01 0.00 0.41 0.00 0.00 41.25 39.04 1t18 s ASN 38 CO 0.00 -0.12 1.06 -0.63 -1.51 0.00 0.00 177.10 175.90 1t18 s ILE 39 N -1.26 4.64 -0.12 0.60 1.01 -0.56 -1.74 121.20 123.77 1t18 s ILE 39 Ca 0.46 1.95 0.05 0.00 0.00 0.00 0.00 60.65 63.11 1t18 s ILE 39 Cb -0.29 -4.26 -0.11 0.00 0.01 0.00 0.00 42.46 37.82 1t18 s ILE 39 CO 0.36 -0.08 -0.05 0.18 0.00 0.00 0.00 174.94 175.35 1t18 n LEU 40 N 5.70 1.55 -4.00 2.97 4.77 0.56 -0.69 117.00 127.87 1t18 n LEU 40 Ca 0.11 -0.04 -0.10 0.00 -0.03 0.00 0.00 56.01 55.95 1t18 n LEU 40 Cb 0.47 -0.12 -0.11 0.00 -2.33 0.00 0.00 43.42 41.33 1t18 n LEU 40 CO 0.53 0.51 -0.37 -1.10 -1.33 0.00 0.00 177.39 175.63 1t18 s GLN 41 N -2.27 0.36 -0.30 3.23 -1.52 -1.15 -4.94 119.66 113.08 1t18 s GLN 41 Ca -0.12 -0.67 -0.00 0.00 -1.95 0.00 0.00 55.36 52.61 1t18 s GLN 41 Cb 0.04 0.05 0.19 0.00 -0.22 0.00 0.00 33.01 33.07 1t18 s GLN 41 CO 0.38 -0.04 0.59 -0.47 -0.25 0.00 0.00 175.29 175.50 1t18 s TYR 42 N -1.58 -1.61 0.60 0.91 6.14 -1.26 -1.70 117.35 118.85 1t18 s TYR 42 Ca -0.14 1.64 -0.01 0.00 0.64 0.00 0.00 57.07 59.20 1t18 s TYR 42 Cb -0.09 0.53 0.04 0.00 0.42 0.00 0.00 41.96 42.87 1t18 s TYR 42 CO -0.01 -0.89 0.86 0.54 0.64 0.00 0.00 175.55 176.68 1t18 s ASN 43 N 2.85 5.11 0.15 4.32 4.22 -0.89 -4.76 114.94 125.94 1t18 s ASN 43 Ca 0.20 0.14 -0.17 0.00 -2.14 0.00 0.00 52.86 50.89 1t18 s ASN 43 Cb -0.15 -0.94 0.06 0.00 1.28 0.00 0.00 41.25 41.50 1t18 s ASN 43 CO -0.21 -1.30 1.72 0.00 -2.04 0.00 0.00 177.10 175.26 1t18 h ALA 44 N -0.16 0.32 -0.79 3.54 0.00 -1.84 -2.11 119.26 118.23 1t18 h ALA 44 Ca -0.43 0.08 0.02 0.00 0.00 0.00 0.00 54.91 54.58 1t18 h ALA 44 Cb 1.30 0.13 -0.04 0.00 0.00 0.00 0.00 17.79 19.18 1t18 h ALA 44 CO 0.55 -0.38 0.52 0.00 0.00 0.00 0.00 179.25 179.94 1t18 h ALA 45 N 1.27 1.47 -0.68 0.00 0.00 -1.84 -0.05 119.26 119.43 1t18 h ALA 45 Ca 0.16 -0.05 -0.01 0.00 0.00 0.00 0.00 54.91 55.01 1t18 h ALA 45 Cb 0.20 -0.30 -0.03 0.00 0.00 0.00 0.00 17.79 17.66 1t18 h ALA 45 CO -0.25 0.47 0.38 0.37 0.00 0.00 0.00 179.25 180.23 1t18 h GLN 46 N 1.03 0.94 -0.01 0.00 5.75 -1.66 -2.26 115.11 118.90 1t18 h GLN 46 Ca 0.30 -0.10 -0.04 0.00 -0.15 0.00 0.00 58.65 58.66 1t18 h GLN 46 Cb -0.06 -0.19 -0.01 0.00 1.07 0.00 0.00 27.48 28.30 1t18 h GLN 46 CO -0.07 0.69 -0.19 0.78 -2.65 0.00 0.00 178.83 177.39 1t18 h GLY 47 N 0.92 0.02 1.75 2.39 0.00 -0.61 -1.03 103.07 106.51 1t18 h GLY 47 Ca 0.24 -0.01 -0.10 0.00 0.00 0.00 0.00 47.33 47.46 1t18 h GLY 47 CO -0.04 0.01 -0.37 -0.55 0.00 0.00 0.00 176.54 175.59 1t18 h ASP 48 N 0.02 0.29 0.24 0.19 3.32 -0.50 -1.27 116.42 118.71 1t18 h ASP 48 Ca 0.00 -0.11 -0.32 0.00 0.02 0.00 0.00 57.03 56.61 1t18 h ASP 48 Cb 0.34 -0.08 0.04 0.00 0.22 0.00 0.00 39.33 39.85 1t18 h ASP 48 CO 0.02 0.64 -1.42 0.40 -1.72 0.00 0.00 179.24 177.16 1t18 h ILE 49 N 0.24 1.29 0.00 0.35 2.04 -0.81 -3.38 117.51 117.24 1t18 h ILE 49 Ca 0.03 -2.68 0.00 0.00 1.00 0.00 0.00 64.86 63.21 1t18 h ILE 49 Cb 0.77 3.06 0.00 0.00 -0.74 0.00 0.00 36.82 39.91 1t18 h ILE 49 CO 0.06 0.80 -1.29 0.35 0.00 0.00 0.00 178.15 178.07 1t18 n THR 50 N -3.76 0.00 0.00 -0.27 -2.24 -0.59 -4.98 114.28 102.43 1t18 n THR 50 Ca -0.17 -0.23 0.00 0.00 -2.27 0.00 0.00 64.05 61.38 1t18 n THR 50 Cb 1.08 0.59 0.00 0.00 -2.10 0.00 0.00 70.33 69.90 1t18 n THR 50 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1t18 n GLY 51 N 1.44 2.39 3.77 3.38 0.00 -0.48 -4.97 105.19 110.71 1t18 n GLY 51 Ca 0.00 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.63 1t18 n GLY 51 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1t18 s ARG 52 N -0.24 4.17 -0.42 1.61 3.00 -1.25 -4.98 118.95 120.83 1t18 s ARG 52 Ca 0.00 2.00 -0.27 0.00 0.00 0.00 0.00 55.73 57.46 1t18 s ARG 52 Cb 0.00 -2.84 0.02 0.00 0.00 0.00 0.00 34.95 32.13 1t18 s ARG 52 CO 0.00 -0.27 1.00 0.34 0.00 0.00 0.00 175.30 176.37 1t18 s ASP 53 N -0.86 6.63 0.26 0.23 3.68 -1.26 -4.49 116.67 120.87 1t18 s ASP 53 Ca 0.54 0.45 -0.03 0.00 2.13 0.00 0.00 52.55 55.63 1t18 s ASP 53 Cb -0.35 -2.49 0.55 0.00 -1.45 0.00 0.00 42.92 39.18 1t18 s ASP 53 CO 0.45 -1.03 1.63 -0.65 0.13 0.00 0.00 175.17 175.70 1t18 h PRO 54 N 8.85 0.13 -0.17 4.34 0.11 -1.91 0.21 132.00 143.55 1t18 h PRO 54 Ca -0.23 -0.01 -0.02 0.00 0.11 0.00 0.00 66.00 65.85 1t18 h PRO 54 Cb 1.07 -0.03 -0.01 0.00 0.11 0.00 0.00 31.00 32.14 1t18 h PRO 54 CO 1.04 0.09 0.03 0.87 -0.21 0.00 0.00 178.00 179.82 1t18 h LYS 55 N 0.13 0.24 0.00 1.05 6.56 -1.93 -2.85 116.57 119.77 1t18 h LYS 55 Ca 0.47 -0.03 -0.04 0.00 -1.06 0.00 0.00 60.65 59.99 1t18 h LYS 55 Cb 0.89 -0.05 -0.01 0.00 -0.57 0.00 0.00 32.23 32.50 1t18 h LYS 55 CO -0.68 0.24 -0.20 1.96 -2.06 0.00 0.00 179.45 178.70 1t18 h GLN 56 N 0.24 0.00 0.00 3.15 4.20 -1.00 -3.24 115.11 118.46 1t18 h GLN 56 Ca 0.06 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.77 1t18 h GLN 56 Cb 0.12 0.00 0.00 0.00 0.30 0.00 0.00 27.48 27.90 1t18 h GLN 56 CO -0.00 0.20 -1.38 1.33 -0.67 0.00 0.00 178.83 178.31 1t18 n VAL 57 N -3.20 0.02 -2.10 -0.54 0.24 -1.09 -4.86 118.33 106.79 1t18 n VAL 57 Ca 0.02 -0.21 -0.42 0.00 -2.04 0.00 0.00 64.34 61.69 1t18 n VAL 57 Cb 0.54 0.55 -0.03 0.00 -1.47 0.00 0.00 33.84 33.43 1t18 n VAL 57 CO 0.00 0.00 0.00 -0.63 -2.14 0.00 0.00 176.83 174.06 1t18 s ILE 58 N -3.21 3.25 0.00 1.34 -1.09 -1.14 -2.20 121.20 118.16 1t18 s ILE 58 Ca 0.02 0.81 0.00 0.00 -2.23 0.00 0.00 60.65 59.24 1t18 s ILE 58 Cb 0.15 -3.52 0.00 0.00 -1.58 0.00 0.00 42.46 37.51 1t18 s ILE 58 CO 0.88 0.03 0.00 0.61 -1.23 0.00 0.00 174.94 175.23 1t18 n GLY 59 N 3.68 2.64 3.86 6.18 0.00 0.14 -5.00 105.19 116.69 1t18 n GLY 59 Ca 0.13 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.85 1t18 n GLY 59 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1t18 s LYS 60 N -0.26 2.49 -0.23 1.61 1.02 -0.93 -4.66 119.74 118.76 1t18 s LYS 60 Ca 0.00 0.48 -0.19 0.00 0.02 0.00 0.00 55.97 56.28 1t18 s LYS 60 Cb 0.00 -1.98 -0.02 0.00 -0.52 0.00 0.00 37.83 35.31 1t18 s LYS 60 CO 0.00 -1.30 0.58 1.21 -0.92 0.00 0.00 175.35 174.92 1t18 s ASN 61 N -4.22 6.57 0.15 2.83 3.84 -1.26 -1.50 114.94 121.34 1t18 s ASN 61 Ca 0.59 0.69 -0.16 0.00 0.21 0.00 0.00 52.86 54.19 1t18 s ASN 61 Cb -0.12 -2.32 0.06 0.00 -0.55 0.00 0.00 41.25 38.32 1t18 s ASN 61 CO 0.52 -0.29 1.74 0.15 -2.79 0.00 0.00 177.10 176.43 1t18 h PHE 62 N 7.74 0.15 0.00 0.43 3.57 -1.61 -0.82 116.94 126.40 1t18 h PHE 62 Ca -0.30 0.02 -0.14 0.00 3.53 0.00 0.00 57.97 61.08 1t18 h PHE 62 Cb 1.14 -0.02 -0.02 0.00 2.79 0.00 0.00 35.95 39.84 1t18 h PHE 62 CO 0.73 0.05 -0.69 0.74 -2.23 0.00 0.00 178.31 176.91 1t18 h PHE 63 N 0.22 0.00 0.00 0.41 0.04 -1.81 0.63 116.94 116.42 1t18 h PHE 63 Ca 0.16 0.00 -0.17 0.00 2.80 0.00 0.00 57.97 60.77 1t18 h PHE 63 Cb 0.17 0.00 -0.02 0.00 2.20 0.00 0.00 35.95 38.29 1t18 h PHE 63 CO -0.17 0.68 -1.04 -0.22 -0.60 0.00 0.00 178.31 176.96 1t18 h LYS 64 N 0.00 0.00 0.00 1.51 3.64 -1.84 -3.36 116.57 116.53 1t18 h LYS 64 Ca -0.01 0.00 -0.40 0.00 -1.27 0.00 0.00 60.65 58.97 1t18 h LYS 64 Cb 1.53 0.00 -0.06 0.00 -0.41 0.00 0.00 32.23 33.29 1t18 h LYS 64 CO 0.09 0.72 -2.22 -0.25 -2.27 0.00 0.00 179.45 175.52 1t18 n ASP 65 N -4.49 1.94 -0.05 4.20 8.00 -0.36 -4.67 116.55 121.13 1t18 n ASP 65 Ca -0.25 0.32 -0.22 0.00 0.71 0.00 0.00 54.79 55.35 1t18 n ASP 65 Cb 0.56 -0.83 -0.13 0.00 -0.02 0.00 0.00 41.12 40.71 1t18 n ASP 65 CO 0.00 0.00 0.00 0.58 -0.39 0.00 0.00 177.20 177.39 1t18 h VAL 66 N -0.89 0.85 -2.09 2.53 2.07 -1.41 -3.43 116.25 113.87 1t18 h VAL 66 Ca -0.60 -2.26 -0.57 0.00 0.82 0.00 0.00 66.70 64.09 1t18 h VAL 66 Cb 1.58 2.39 -0.40 0.00 -1.52 0.00 0.00 31.29 33.33 1t18 h VAL 66 CO -0.34 0.56 -0.89 0.00 0.02 0.00 0.00 177.57 176.92 1t18 n ALA 67 N -3.21 3.16 0.27 1.67 0.00 0.22 -4.92 120.51 117.69 1t18 n ALA 67 Ca -0.31 -4.00 0.17 0.00 0.00 0.00 0.00 53.44 49.30 1t18 n ALA 67 Cb 0.83 -0.85 0.84 0.00 0.00 0.00 0.00 19.45 20.27 1t18 n ALA 67 CO 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 177.50 176.50 1t18 h PRO 68 N 3.88 0.00 0.00 0.00 0.13 -1.75 -0.90 132.00 133.36 1t18 h PRO 68 Ca 0.12 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.25 1t18 h PRO 68 Cb 0.78 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.91 1t18 h PRO 68 CO 0.63 0.00 0.00 0.00 -0.23 0.00 0.00 178.00 178.40 1t18 n THR 70 N -2.50 0.00 -2.65 0.00 -2.24 -0.34 -4.67 114.28 101.88 1t18 n THR 70 Ca 0.03 -0.16 -0.42 0.00 -2.27 0.00 0.00 64.05 61.23 1t18 n THR 70 Cb 0.33 0.43 -0.02 0.00 -2.10 0.00 0.00 70.33 68.98 1t18 n THR 70 CO 0.00 0.00 0.00 -0.62 -0.57 0.00 0.00 175.07 173.88 1t18 s ASP 71 N -2.38 6.68 -0.10 3.42 2.15 -0.59 -1.70 116.67 124.16 1t18 s ASP 71 Ca 0.28 -2.00 -0.30 0.00 0.43 0.00 0.00 52.55 50.96 1t18 s ASP 71 Cb 0.20 -2.53 0.10 0.00 -0.30 0.00 0.00 42.92 40.38 1t18 s ASP 71 CO 0.47 -1.27 0.86 -0.55 -0.17 0.00 0.00 175.17 174.51 1t18 s SER 72 N 4.35 -0.49 0.51 -0.34 0.15 -1.26 -4.98 113.70 111.64 1t18 s SER 72 Ca 0.46 0.49 0.23 0.00 0.70 0.00 0.00 55.95 57.84 1t18 s SER 72 Cb 0.00 0.41 1.34 0.00 -1.71 0.00 0.00 66.02 66.06 1t18 s SER 72 CO -0.03 -0.48 1.99 -0.65 1.20 0.00 0.00 173.24 175.27 1t18 h PRO 73 N 2.69 0.07 0.00 5.44 0.11 -1.93 -0.05 132.00 138.32 1t18 h PRO 73 Ca -0.22 -0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.88 1t18 h PRO 73 Cb 1.16 -0.02 0.00 0.00 0.11 0.00 0.00 31.00 32.26 1t18 h PRO 73 CO 0.34 0.05 0.00 0.93 -0.21 0.00 0.00 178.00 179.11 1t18 h GLU 74 N 0.07 0.00 0.00 1.05 3.07 -1.96 -3.00 114.58 113.82 1t18 h GLU 74 Ca 0.26 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 59.12 1t18 h GLU 74 Cb 0.96 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 28.87 1t18 h GLU 74 CO -0.02 0.00 0.00 0.34 -1.40 0.00 0.00 179.01 177.93 1t18 n PHE 75 N -2.95 0.00 -0.27 4.33 -0.00 -0.93 -4.70 117.46 112.94 1t18 n PHE 75 Ca 0.01 0.00 0.04 0.00 -0.00 0.00 0.00 57.45 57.50 1t18 n PHE 75 Cb 0.32 0.06 0.26 0.00 -0.00 0.00 0.00 39.48 40.11 1t18 n PHE 75 CO 0.00 0.00 0.00 -0.92 -0.00 0.00 0.00 176.76 175.84 1t18 h TYR 76 N 0.00 0.99 -0.62 -5.13 3.20 -0.52 -1.92 116.97 112.98 1t18 h TYR 76 Ca 0.00 0.03 0.03 0.00 3.14 0.00 0.00 58.73 61.92 1t18 h TYR 76 Cb 0.00 -0.33 -0.04 0.00 1.54 0.00 0.00 36.73 37.90 1t18 h TYR 76 CO 0.00 0.54 0.38 0.78 -1.64 0.00 0.00 178.16 178.21 1t18 h GLY 77 N 0.99 0.89 1.33 1.82 0.00 -0.90 -0.36 103.07 106.84 1t18 h GLY 77 Ca 0.36 -0.28 -0.10 0.00 0.00 0.00 0.00 47.33 47.31 1t18 h GLY 77 CO -0.13 0.23 -0.16 0.50 0.00 0.00 0.00 176.54 176.99 1t18 h LYS 78 N 0.74 0.78 0.47 4.80 1.57 -1.28 -2.58 116.57 121.08 1t18 h LYS 78 Ca 0.25 -0.28 -0.02 0.00 -1.87 0.00 0.00 60.65 58.73 1t18 h LYS 78 Cb 0.03 -0.05 0.00 0.00 0.08 0.00 0.00 32.23 32.29 1t18 h LYS 78 CO -0.11 0.89 -0.23 0.35 -0.57 0.00 0.00 179.45 179.78 1t18 h PHE 79 N 0.70 -0.59 -0.73 -1.35 3.57 -0.94 -2.13 116.94 115.46 1t18 h PHE 79 Ca 0.11 -0.01 0.09 0.00 3.53 0.00 0.00 57.97 61.69 1t18 h PHE 79 Cb 0.65 0.20 -0.05 0.00 2.79 0.00 0.00 35.95 39.54 1t18 h PHE 79 CO 0.03 -0.33 0.48 1.57 -2.23 0.00 0.00 178.31 177.83 1t18 h LYS 80 N -0.70 0.63 -0.20 1.11 2.10 -1.04 -0.52 116.57 117.95 1t18 h LYS 80 Ca -0.07 -0.04 -0.04 0.00 -2.00 0.00 0.00 60.65 58.51 1t18 h LYS 80 Cb 0.52 -0.14 -0.01 0.00 -0.90 0.00 0.00 32.23 31.70 1t18 h LYS 80 CO 0.11 0.42 -0.04 1.49 -2.00 0.00 0.00 179.45 179.43 1t18 h GLU 81 N 0.65 0.37 -0.12 0.07 4.22 -1.39 -1.70 114.58 116.69 1t18 h GLU 81 Ca 0.34 -0.14 0.01 0.00 0.08 0.00 0.00 59.36 59.64 1t18 h GLU 81 Cb 0.45 -0.02 -0.01 0.00 0.50 0.00 0.00 28.75 29.66 1t18 h GLU 81 CO -0.12 0.61 0.06 0.78 -2.18 0.00 0.00 179.01 178.16 1t18 h GLY 82 N 0.10 0.15 0.73 1.92 0.00 -0.59 0.35 103.07 105.72 1t18 h GLY 82 Ca 0.05 -0.04 0.05 0.00 0.00 0.00 0.00 47.33 47.39 1t18 h GLY 82 CO 0.02 0.04 0.34 -2.08 0.00 0.00 0.00 176.54 174.85 1t18 h VAL 83 N 0.12 0.98 -0.06 4.60 2.07 -1.14 0.99 116.25 123.82 1t18 h VAL 83 Ca 0.05 -0.22 -0.08 0.00 0.82 0.00 0.00 66.70 67.26 1t18 h VAL 83 Cb 0.01 0.28 -0.01 0.00 -1.52 0.00 0.00 31.29 30.05 1t18 h VAL 83 CO -0.03 0.12 -0.35 0.00 0.02 0.00 0.00 177.57 177.33 1t18 h ALA 84 N 1.31 1.31 0.00 1.67 0.00 -0.92 -2.81 119.26 119.83 1t18 h ALA 84 Ca 0.27 -0.34 -0.03 0.00 0.00 0.00 0.00 54.91 54.81 1t18 h ALA 84 Cb 0.14 -0.07 -0.00 0.00 0.00 0.00 0.00 17.79 17.85 1t18 h ALA 84 CO -0.16 0.49 -0.75 0.77 0.00 0.00 0.00 179.25 179.60 1t18 h SER 85 N 0.10 0.00 0.00 0.00 0.02 0.75 -3.48 113.55 110.95 1t18 h SER 85 Ca 0.01 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.96 1t18 h SER 85 Cb 0.67 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.21 1t18 h SER 85 CO 0.05 0.10 0.00 0.61 -1.14 0.00 0.00 176.83 176.44 1t18 n GLY 86 N 1.19 0.47 3.25 -3.77 0.00 0.33 -5.02 105.19 101.64 1t18 n GLY 86 Ca 0.00 -0.51 -0.13 0.00 0.00 0.00 0.00 46.02 45.39 1t18 n GLY 86 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1t18 s ASN 87 N -2.46 -0.38 -0.24 1.61 2.20 -0.89 -5.01 114.94 109.78 1t18 s ASN 87 Ca 0.00 0.73 -0.12 0.00 -0.94 0.00 0.00 52.86 52.53 1t18 s ASN 87 Cb 0.00 0.74 0.09 0.00 -2.00 0.00 0.00 41.25 40.07 1t18 s ASN 87 CO 0.00 -0.13 0.56 -0.22 -2.94 0.00 0.00 177.10 174.38 1t18 s LEU 88 N 0.20 -0.70 -0.30 3.54 2.96 -1.26 -4.27 118.68 118.86 1t18 s LEU 88 Ca -0.00 1.27 0.04 0.00 -0.22 0.00 0.00 54.13 55.22 1t18 s LEU 88 Cb -0.03 1.92 0.18 0.00 0.50 0.00 0.00 46.19 48.76 1t18 s LEU 88 CO 0.00 -0.22 0.50 0.21 -1.32 0.00 0.00 176.35 175.52 1t18 s ASN 89 N 1.97 -0.62 -0.07 3.68 2.47 -1.24 -1.35 114.94 119.79 1t18 s ASN 89 Ca -0.08 -0.15 -0.15 0.00 0.42 0.00 0.00 52.86 52.90 1t18 s ASN 89 Cb -0.08 1.56 0.03 0.00 -1.45 0.00 0.00 41.25 41.31 1t18 s ASN 89 CO -0.17 -0.32 0.36 0.28 -3.72 0.00 0.00 177.10 173.53 1t18 s THR 90 N 2.64 0.03 -0.04 -5.21 -1.32 -0.53 -5.00 115.64 106.20 1t18 s THR 90 Ca 0.10 -0.26 -0.00 0.00 -1.21 0.00 0.00 61.69 60.32 1t18 s THR 90 Cb -0.11 -0.60 0.03 0.00 -1.51 0.00 0.00 72.50 70.30 1t18 s THR 90 CO -0.27 -0.14 -0.01 -0.32 -2.21 0.00 0.00 174.62 171.67 1t18 s MET 91 N -0.72 0.48 0.16 7.08 0.00 -1.26 -0.73 119.30 124.31 1t18 s MET 91 Ca -0.08 0.06 -0.19 0.00 0.00 0.00 0.00 55.69 55.48 1t18 s MET 91 Cb -0.04 -0.70 0.04 0.00 0.00 0.00 0.00 34.83 34.14 1t18 s MET 91 CO 0.03 -0.18 0.51 -0.59 0.00 0.00 0.00 175.02 174.79 1t18 s PHE 92 N 1.33 -0.29 0.20 4.11 -0.71 0.06 -4.98 117.98 117.69 1t18 s PHE 92 Ca -0.05 0.00 -0.02 0.00 -1.04 0.00 0.00 56.93 55.82 1t18 s PHE 92 Cb -0.13 0.41 -0.05 0.00 -1.21 0.00 0.00 43.02 42.04 1t18 s PHE 92 CO -0.02 -0.82 0.41 -1.21 -1.34 0.00 0.00 175.22 172.23 1t18 s GLU 93 N -3.81 3.56 0.18 1.99 2.02 -1.26 0.55 118.70 121.93 1t18 s GLU 93 Ca 0.04 -0.22 -0.19 0.00 0.02 0.00 0.00 54.97 54.62 1t18 s GLU 93 Cb -0.00 -2.81 0.04 0.00 0.10 0.00 0.00 34.13 31.46 1t18 s GLU 93 CO -0.09 0.39 0.53 -0.47 0.02 0.00 0.00 175.26 175.64 1t18 s TYR 94 N -1.84 -0.26 -0.15 1.61 5.04 -0.52 -4.92 117.35 116.30 1t18 s TYR 94 Ca 0.40 -0.05 0.01 0.00 -2.44 0.00 0.00 57.07 54.99 1t18 s TYR 94 Cb -0.11 0.43 0.00 0.00 0.35 0.00 0.00 41.96 42.63 1t18 s TYR 94 CO 0.28 -0.87 -0.17 0.99 -1.34 0.00 0.00 175.55 174.44 1t18 s THR 95 N -3.83 2.52 -0.24 4.34 2.01 -1.26 -1.33 115.64 117.84 1t18 s THR 95 Ca 0.06 -0.82 -0.18 0.00 0.31 0.00 0.00 61.69 61.05 1t18 s THR 95 Cb -0.01 -2.05 -0.03 0.00 0.01 0.00 0.00 72.50 70.42 1t18 s THR 95 CO -0.07 0.52 0.53 -0.36 -0.69 0.00 0.00 174.62 174.55 1t18 s PHE 96 N 0.86 3.30 0.00 4.92 0.08 0.10 -4.88 117.98 122.36 1t18 s PHE 96 Ca -0.05 0.69 0.01 0.00 0.12 0.00 0.00 56.93 57.70 1t18 s PHE 96 Cb -0.15 -2.72 0.02 0.00 -0.57 0.00 0.00 43.02 39.60 1t18 s PHE 96 CO -0.01 -0.23 0.99 -0.40 -0.10 0.00 0.00 175.22 175.46 1t18 n ASP 97 N 5.34 0.04 -4.55 1.36 5.75 -1.26 -0.95 116.55 122.28 1t18 n ASP 97 Ca -0.04 -1.97 -0.43 0.00 -0.01 0.00 0.00 54.79 52.35 1t18 n ASP 97 Cb 0.50 -0.20 -0.06 0.00 -1.03 0.00 0.00 41.12 40.33 1t18 n ASP 97 CO 0.00 0.00 0.00 -0.47 -0.11 0.00 0.00 177.20 176.62 1t18 s TYR 98 N 0.00 3.05 -1.60 2.11 5.04 -1.26 -4.19 117.35 120.49 1t18 s TYR 98 Ca 0.01 0.21 0.00 0.00 -2.44 0.00 0.00 57.07 54.86 1t18 s TYR 98 Cb 0.02 -3.47 0.00 0.00 0.35 0.00 0.00 41.96 38.85 1t18 s TYR 98 CO -0.01 -0.86 0.00 1.04 -1.34 0.00 0.00 175.55 174.38 1t18 n GLN 99 N 6.47 -1.38 -3.70 4.97 6.02 -1.26 -4.94 117.38 123.56 1t18 n GLN 99 Ca 0.01 0.92 -0.10 0.00 -0.01 0.00 0.00 57.00 57.82 1t18 n GLN 99 Cb 0.48 -5.36 -0.04 0.00 1.02 0.00 0.00 30.24 26.35 1t18 n GLN 99 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 1t18 s MET 100 N -4.58 1.36 0.23 -1.09 0.23 -1.26 -5.10 119.30 109.09 1t18 s MET 100 Ca 0.00 -0.81 -0.30 0.00 -1.03 0.00 0.00 55.69 53.55 1t18 s MET 100 Cb 0.00 0.53 -0.09 0.00 -1.53 0.00 0.00 34.83 33.73 1t18 s MET 100 CO 0.00 -0.58 1.34 0.99 -2.03 0.00 0.00 175.02 174.74 1t18 s THR 101 N -3.86 2.99 -0.22 3.16 2.01 -1.26 -4.74 115.64 113.73 1t18 s THR 101 Ca 0.08 0.85 -0.36 0.00 0.31 0.00 0.00 61.69 62.57 1t18 s THR 101 Cb -0.01 -3.54 -0.13 0.00 0.01 0.00 0.00 72.50 68.84 1t18 s THR 101 CO -0.04 0.14 1.94 -2.65 -0.69 0.00 0.00 174.62 173.31 1t18 n PRO 102 N 2.26 1.59 -4.35 4.92 -0.02 -1.26 -4.74 135.00 133.40 1t18 n PRO 102 Ca 0.05 0.55 -0.31 0.00 -2.02 0.00 0.00 63.50 61.77 1t18 n PRO 102 Cb 0.42 -2.46 -0.16 0.00 -0.02 0.00 0.00 33.50 31.27 1t18 n PRO 102 CO 0.00 0.00 0.00 0.99 1.98 0.00 0.00 175.50 178.47 1t18 s THR 103 N 4.93 1.82 -0.03 3.45 2.01 -0.12 -4.94 115.64 122.76 1t18 s THR 103 Ca 0.99 -0.81 -0.26 0.00 0.31 0.00 0.00 61.69 61.92 1t18 s THR 103 Cb -0.83 -1.65 -0.04 0.00 0.01 0.00 0.00 72.50 69.99 1t18 s THR 103 CO 0.55 0.50 0.79 -0.75 -0.69 0.00 0.00 174.62 175.02 1t18 s LYS 104 N 1.11 4.49 0.06 4.92 2.20 -1.26 -0.73 119.74 130.53 1t18 s LYS 104 Ca -0.02 1.07 0.01 0.00 -0.36 0.00 0.00 55.97 56.68 1t18 s LYS 104 Cb -0.14 -3.43 -0.03 0.00 -1.51 0.00 0.00 37.83 32.71 1t18 s LYS 104 CO -0.06 0.08 -0.06 0.14 -0.36 0.00 0.00 175.35 175.08 1t18 s VAL 105 N 0.69 0.51 -0.20 4.02 -7.23 -0.44 -3.10 120.40 114.63 1t18 s VAL 105 Ca 0.42 -1.48 -0.12 0.00 -1.81 0.00 0.00 61.98 58.99 1t18 s VAL 105 Cb -0.19 -1.09 -0.05 0.00 0.56 0.00 0.00 36.38 35.61 1t18 s VAL 105 CO 0.22 -0.66 0.23 -0.75 -0.31 0.00 0.00 175.10 173.82 1t18 s LYS 106 N -2.72 4.16 -0.13 4.82 2.20 0.54 -1.44 119.74 127.17 1t18 s LYS 106 Ca -0.00 -0.09 -0.01 0.00 -0.36 0.00 0.00 55.97 55.51 1t18 s LYS 106 Cb -0.02 -3.48 -0.02 0.00 -1.51 0.00 0.00 37.83 32.80 1t18 s LYS 106 CO -0.03 0.15 -0.11 0.08 -0.36 0.00 0.00 175.35 175.08 1t18 s VAL 107 N 0.78 3.26 -0.18 4.02 1.01 0.19 -2.24 120.40 127.24 1t18 s VAL 107 Ca 0.12 -0.60 0.01 0.00 0.00 0.00 0.00 61.98 61.51 1t18 s VAL 107 Cb -0.13 -2.37 0.03 0.00 0.00 0.00 0.00 36.38 33.90 1t18 s VAL 107 CO 0.03 0.53 -0.17 -2.28 0.00 0.00 0.00 175.10 173.21 1t18 s HIS 108 N 0.21 2.66 -0.16 5.22 5.04 0.59 -0.76 115.29 128.09 1t18 s HIS 108 Ca -0.07 -1.62 -0.06 0.00 -1.54 0.00 0.00 55.06 51.77 1t18 s HIS 108 Cb -0.15 -1.82 -0.04 0.00 0.04 0.00 0.00 32.58 30.61 1t18 s HIS 108 CO 0.05 -0.78 0.05 -1.64 -2.34 0.00 0.00 174.74 170.08 1t18 s MET 109 N 1.32 3.74 -0.18 2.88 -1.94 0.09 -0.18 119.30 125.03 1t18 s MET 109 Ca 0.03 -0.34 -0.15 0.00 -1.71 0.00 0.00 55.69 53.52 1t18 s MET 109 Cb -0.14 -3.12 0.05 0.00 2.01 0.00 0.00 34.83 33.63 1t18 s MET 109 CO -0.11 0.40 0.47 0.21 -0.01 0.00 0.00 175.02 175.98 1t18 s LYS 110 N 0.01 0.52 0.35 2.03 2.20 -0.47 -1.45 119.74 122.93 1t18 s LYS 110 Ca 0.05 0.73 -0.28 0.00 -0.36 0.00 0.00 55.97 56.11 1t18 s LYS 110 Cb -0.12 0.19 -0.11 0.00 -1.51 0.00 0.00 37.83 36.27 1t18 s LYS 110 CO 0.01 -0.09 1.47 1.17 -0.36 0.00 0.00 175.35 177.55 1t18 n LYS 111 N 3.27 2.58 -1.47 4.03 4.81 -0.46 -0.69 118.16 130.23 1t18 n LYS 111 Ca -0.16 0.91 -0.29 0.00 -0.87 0.00 0.00 58.31 57.90 1t18 n LYS 111 Cb 0.56 -2.62 0.15 0.00 0.02 0.00 0.00 35.03 33.14 1t18 n LYS 111 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 1t18 s ALA 112 N -0.89 1.61 0.01 3.14 0.00 -0.26 -4.78 121.76 120.59 1t18 s ALA 112 Ca 0.56 -0.53 -0.24 0.00 0.00 0.00 0.00 51.96 51.75 1t18 s ALA 112 Cb -0.50 -3.03 -0.17 0.00 0.00 0.00 0.00 23.12 19.41 1t18 s ALA 112 CO 0.61 -2.42 1.32 1.25 0.00 0.00 0.00 175.76 176.51 1t18 h LEU 113 N -1.60 0.15-10.32 0.00 6.46 -1.87 -3.46 115.31 104.67 1t18 h LEU 113 Ca -0.51 -0.46 -0.46 0.00 -0.12 0.00 0.00 57.88 56.33 1t18 h LEU 113 Cb 1.33 -0.04 0.02 0.00 -0.73 0.00 0.00 40.66 41.23 1t18 h LEU 113 CO 0.60 0.58 -0.19 -0.55 -0.62 0.00 0.00 178.44 178.26 1t18 s SER 114 N -5.84 5.98 0.00 1.25 0.15 -1.26 -5.04 113.70 108.94 1t18 s SER 114 Ca -0.15 0.20 0.00 0.00 0.70 0.00 0.00 55.95 56.70 1t18 s SER 114 Cb 0.03 -1.58 0.00 0.00 -1.71 0.00 0.00 66.02 62.77 1t18 s SER 114 CO 0.71 -0.53 0.00 0.61 1.20 0.00 0.00 173.24 175.23 1t18 n GLY 115 N -1.89 0.48 2.73 9.45 0.00 -1.26 -3.69 105.19 111.02 1t18 n GLY 115 Ca -0.01 -0.37 -0.39 0.00 0.00 0.00 0.00 46.02 45.24 1t18 n GLY 115 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1t18 n ASP 116 N -2.39 7.43 -4.40 1.61 2.03 -1.26 -4.90 116.55 114.66 1t18 n ASP 116 Ca 0.00 -3.67 -0.28 0.00 0.52 0.00 0.00 54.79 51.35 1t18 n ASP 116 Cb 0.00 -1.15 -0.12 0.00 -0.72 0.00 0.00 41.12 39.13 1t18 n ASP 116 CO 0.00 0.00 0.00 -0.94 -1.92 0.00 0.00 177.20 174.34 1t18 s SER 117 N -0.98 3.34 0.01 1.67 1.04 -1.24 -2.37 113.70 115.17 1t18 s SER 117 Ca 0.47 -0.79 0.01 0.00 0.48 0.00 0.00 55.95 56.12 1t18 s SER 117 Cb 0.31 -0.23 -0.01 0.00 0.10 0.00 0.00 66.02 66.19 1t18 s SER 117 CO -0.25 0.15 -0.04 -0.31 0.98 0.00 0.00 173.24 173.77 1t18 s TYR 118 N -1.30 0.35 0.01 5.02 1.51 0.18 -1.10 117.35 122.02 1t18 s TYR 118 Ca 0.16 -0.18 -0.06 0.00 -1.01 0.00 0.00 57.07 55.98 1t18 s TYR 118 Cb -0.09 -0.22 -0.05 0.00 -0.11 0.00 0.00 41.96 41.49 1t18 s TYR 118 CO 0.07 -0.04 0.27 -1.58 -1.11 0.00 0.00 175.55 173.17 1t18 s TRP 119 N -0.44 3.57 -0.21 2.71 0.52 0.14 0.01 118.94 125.24 1t18 s TRP 119 Ca -0.02 0.57 -0.00 0.00 0.02 0.00 0.00 56.10 56.67 1t18 s TRP 119 Cb -0.04 -1.99 0.05 0.00 -1.15 0.00 0.00 33.47 30.35 1t18 s TRP 119 CO -0.00 0.61 -0.04 0.08 0.02 0.00 0.00 176.95 177.61 1t18 s VAL 120 N -1.31 1.25 -0.05 4.03 1.01 -0.34 -1.37 120.40 123.61 1t18 s VAL 120 Ca 0.28 -0.93 0.03 0.00 0.00 0.00 0.00 61.98 61.36 1t18 s VAL 120 Cb -0.13 -1.52 -0.03 0.00 0.00 0.00 0.00 36.38 34.70 1t18 s VAL 120 CO 0.16 -0.04 -0.12 -0.36 0.00 0.00 0.00 175.10 174.75 1t18 s PHE 121 N 1.54 2.78 -0.02 5.22 0.08 0.75 -0.77 117.98 127.56 1t18 s PHE 121 Ca -0.03 -0.09 -0.00 0.00 0.12 0.00 0.00 56.93 56.92 1t18 s PHE 121 Cb -0.17 -1.65 0.02 0.00 -0.57 0.00 0.00 43.02 40.65 1t18 s PHE 121 CO -0.07 0.24 0.03 0.08 -0.10 0.00 0.00 175.22 175.41 1t18 s VAL 122 N -0.77 -0.04 0.03 -0.44 1.01 -0.52 -0.30 120.40 119.38 1t18 s VAL 122 Ca 0.12 0.16 -0.04 0.00 0.00 0.00 0.00 61.98 62.22 1t18 s VAL 122 Cb -0.11 -0.08 -0.02 0.00 0.00 0.00 0.00 36.38 36.18 1t18 s VAL 122 CO 0.01 0.07 0.05 -1.59 0.00 0.00 0.00 175.10 173.64 1t18 s LYS 123 N 0.80 0.52 0.56 2.72 -2.85 -0.95 -0.47 119.74 120.07 1t18 s LYS 123 Ca -0.07 -0.77 -0.19 0.00 -1.00 0.00 0.00 55.97 53.95 1t18 s LYS 123 Cb -0.09 0.20 -0.05 0.00 -2.06 0.00 0.00 37.83 35.82 1t18 s LYS 123 CO -0.02 -0.12 1.12 1.03 0.10 0.00 0.00 175.35 177.46 1t18 s ARG 124 N -2.46 3.30 0.00 1.78 0.52 -1.26 -0.34 118.95 120.49 1t18 s ARG 124 Ca -0.06 1.55 0.00 0.00 -0.52 0.00 0.00 55.73 56.70 1t18 s ARG 124 Cb -0.02 -2.00 0.00 0.00 0.52 0.00 0.00 34.95 33.44 1t18 s ARG 124 CO -0.04 -0.88 0.33 1.33 0.02 0.00 0.00 175.30 176.06