#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1jxf s ASN 2 N 0.00 1.44 0.08 0.00 -0.87 -1.26 -4.82 114.94 109.51 1jxf s ASN 2 Ca 0.00 -1.68 -0.30 0.00 -1.57 0.00 0.00 52.86 49.31 1jxf s ASN 2 Cb 0.00 0.59 -0.06 0.00 -0.02 0.00 0.00 41.25 41.77 1jxf s ASN 2 CO 0.00 -1.15 1.15 0.00 -2.57 0.00 0.00 177.10 174.53 1jxf s ALA 3 N -3.29 3.35 -0.17 0.60 0.00 -1.18 -4.78 121.76 116.28 1jxf s ALA 3 Ca 0.37 0.80 -0.20 0.00 0.00 0.00 0.00 51.96 52.94 1jxf s ALA 3 Cb 0.01 -3.41 -0.03 0.00 0.00 0.00 0.00 23.12 19.69 1jxf s ALA 3 CO 0.25 -0.36 0.56 0.99 0.00 0.00 0.00 175.76 177.20 1jxf s THR 4 N 0.80 5.09 -0.29 0.00 2.01 -1.26 -0.26 115.64 121.73 1jxf s THR 4 Ca 0.56 1.07 -0.02 0.00 0.31 0.00 0.00 61.69 63.60 1jxf s THR 4 Cb -0.28 -3.89 0.12 0.00 0.01 0.00 0.00 72.50 68.46 1jxf s THR 4 CO 0.30 0.19 0.21 -0.69 -0.69 0.00 0.00 174.62 173.94 1jxf s VAL 5 N 1.49 -0.23 0.02 3.82 1.01 -0.73 -4.39 120.40 121.37 1jxf s VAL 5 Ca 0.27 -0.61 -0.22 0.00 0.00 0.00 0.00 61.98 61.42 1jxf s VAL 5 Cb -0.16 -0.97 -0.06 0.00 0.00 0.00 0.00 36.38 35.20 1jxf s VAL 5 CO 0.11 -0.59 0.65 -0.54 0.00 0.00 0.00 175.10 174.73 1jxf s LYS 6 N 2.23 4.37 0.00 2.72 1.02 0.82 -2.98 119.74 127.93 1jxf s LYS 6 Ca 0.09 0.85 0.00 0.00 0.02 0.00 0.00 55.97 56.93 1jxf s LYS 6 Cb -0.15 -3.34 0.00 0.00 -0.52 0.00 0.00 37.83 33.82 1jxf s LYS 6 CO -0.34 0.36 0.00 -1.33 -0.92 0.00 0.00 175.35 173.12 1jxf n MET 7 N 2.67 0.00 -1.68 1.68 2.81 -1.03 -1.49 117.12 120.08 1jxf n MET 7 Ca -0.06 0.00 -0.61 0.00 -1.81 0.00 0.00 57.70 55.22 1jxf n MET 7 Cb 0.51 0.00 -0.08 0.00 -0.71 0.00 0.00 33.22 32.93 1jxf n MET 7 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 1jxf n GLY 8 N 3.84 0.39 3.09 3.03 0.00 -1.25 -4.27 105.19 110.01 1jxf n GLY 8 Ca 0.00 0.91 -0.36 0.00 0.00 0.00 0.00 46.02 46.56 1jxf n GLY 8 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1jxf n SER 9 N 3.92 -3.81 -3.61 1.61 3.41 -0.75 -4.04 113.62 110.35 1jxf n SER 9 Ca 0.26 0.08 -0.41 0.00 -0.26 0.00 0.00 58.87 58.54 1jxf n SER 9 Cb 0.06 -0.73 -0.03 0.00 -0.26 0.00 0.00 64.21 63.25 1jxf n SER 9 CO 0.00 0.00 0.00 -0.67 -0.16 0.00 0.00 175.04 174.21 1jxf n ASP 10 N 2.21 3.52 -2.24 4.04 2.03 -1.26 -3.79 116.55 121.06 1jxf n ASP 10 Ca -0.01 -2.71 -0.02 0.00 0.52 0.00 0.00 54.79 52.58 1jxf n ASP 10 Cb 0.65 -1.34 -0.02 0.00 -0.72 0.00 0.00 41.12 39.70 1jxf n ASP 10 CO 0.00 0.00 0.00 -0.24 -1.92 0.00 0.00 177.20 175.04 1jxf n SER 11 N 6.51 -3.33 0.00 1.67 2.88 -1.26 -4.97 113.62 115.11 1jxf n SER 11 Ca 0.52 0.90 0.00 0.00 -1.33 0.00 0.00 58.87 58.95 1jxf n SER 11 Cb 0.37 -3.78 0.00 0.00 -0.75 0.00 0.00 64.21 60.05 1jxf n SER 11 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1jxf n GLY 12 N 0.78 -1.43 3.00 0.46 0.00 -1.26 -5.11 105.19 101.63 1jxf n GLY 12 Ca -0.14 0.53 -0.13 0.00 0.00 0.00 0.00 46.02 46.28 1jxf n GLY 12 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1jxf s ALA 13 N -0.12 -0.40 -0.68 4.61 0.00 -1.26 -5.06 121.76 118.85 1jxf s ALA 13 Ca 0.00 0.74 -0.27 0.00 0.00 0.00 0.00 51.96 52.43 1jxf s ALA 13 Cb 0.00 -0.47 0.01 0.00 0.00 0.00 0.00 23.12 22.65 1jxf s ALA 13 CO 0.00 -0.15 1.56 -0.48 0.00 0.00 0.00 175.76 176.69 1jxf s LEU 14 N 0.94 3.22 -0.06 0.00 2.34 -1.26 -1.80 118.68 122.07 1jxf s LEU 14 Ca -0.07 -0.07 -0.07 0.00 0.06 0.00 0.00 54.13 53.98 1jxf s LEU 14 Cb -0.09 -2.55 0.02 0.00 -0.56 0.00 0.00 46.19 43.01 1jxf s LEU 14 CO -0.05 -2.10 0.18 0.68 -1.06 0.00 0.00 176.35 173.99 1jxf s VAL 15 N 7.37 0.02 -0.12 1.48 -7.23 -1.26 -4.74 120.40 115.91 1jxf s VAL 15 Ca 0.51 -0.13 -0.29 0.00 -1.81 0.00 0.00 61.98 60.25 1jxf s VAL 15 Cb -0.10 -0.30 -0.01 0.00 0.56 0.00 0.00 36.38 36.53 1jxf s VAL 15 CO 0.18 -0.07 1.01 -0.36 -0.31 0.00 0.00 175.10 175.54 1jxf s PHE 16 N -0.20 3.50 -0.02 2.82 0.08 -1.26 -3.78 117.98 119.12 1jxf s PHE 16 Ca -0.03 1.58 0.00 0.00 0.12 0.00 0.00 56.93 58.61 1jxf s PHE 16 Cb -0.02 -3.19 0.02 0.00 -0.57 0.00 0.00 43.02 39.25 1jxf s PHE 16 CO 0.01 -0.25 -0.00 -1.21 -0.10 0.00 0.00 175.22 173.67 1jxf s GLU 17 N 2.11 0.26 0.11 0.44 2.02 -0.56 -1.11 118.70 121.97 1jxf s GLU 17 Ca 0.48 0.05 -0.30 0.00 0.02 0.00 0.00 54.97 55.22 1jxf s GLU 17 Cb -0.18 -0.41 -0.06 0.00 0.10 0.00 0.00 34.13 33.58 1jxf s GLU 17 CO 0.17 -0.10 1.15 -1.25 0.02 0.00 0.00 175.26 175.25 1jxf s PRO 18 N 0.81 4.51 0.41 0.39 0.04 -1.26 -0.13 135.00 139.77 1jxf s PRO 18 Ca -0.08 1.74 0.26 0.00 0.04 0.00 0.00 61.00 62.96 1jxf s PRO 18 Cb -0.11 -3.32 1.35 0.00 0.04 0.00 0.00 34.50 32.46 1jxf s PRO 18 CO -0.01 -0.11 1.63 0.66 0.04 0.00 0.00 177.00 179.21 1jxf h SER 19 N 6.03 0.30 -3.25 6.66 4.64 -1.49 -3.32 113.55 123.12 1jxf h SER 19 Ca -0.43 0.16 -0.48 0.00 -0.47 0.00 0.00 61.79 60.56 1jxf h SER 19 Cb 1.21 0.14 -0.38 0.00 -0.31 0.00 0.00 62.40 63.06 1jxf h SER 19 CO 0.77 -0.19 -0.78 -0.89 -0.87 0.00 0.00 176.83 174.87 1jxf s THR 20 N -5.39 0.62 0.03 2.95 2.01 -1.26 -1.03 115.64 113.57 1jxf s THR 20 Ca -0.08 -0.17 0.06 0.00 0.31 0.00 0.00 61.69 61.81 1jxf s THR 20 Cb 0.30 -0.81 -0.03 0.00 0.01 0.00 0.00 72.50 71.97 1jxf s THR 20 CO 0.81 0.19 -0.15 0.68 -0.69 0.00 0.00 174.62 175.46 1jxf s VAL 21 N 1.86 3.03 -0.27 3.82 -7.23 -1.17 -5.04 120.40 115.41 1jxf s VAL 21 Ca 0.03 -1.06 -0.02 0.00 -1.81 0.00 0.00 61.98 59.13 1jxf s VAL 21 Cb -0.13 -2.29 0.09 0.00 0.56 0.00 0.00 36.38 34.60 1jxf s VAL 21 CO -0.07 0.36 0.07 -0.89 -0.31 0.00 0.00 175.10 174.27 1jxf s THR 22 N -0.94 0.69 0.51 5.32 2.01 -1.26 -1.41 115.64 120.57 1jxf s THR 22 Ca 0.15 -1.05 0.05 0.00 0.31 0.00 0.00 61.69 61.16 1jxf s THR 22 Cb -0.11 -1.39 0.02 0.00 0.01 0.00 0.00 72.50 71.03 1jxf s THR 22 CO 0.06 -0.51 0.32 0.27 -0.69 0.00 0.00 174.62 174.07 1jxf s ILE 23 N 1.74 1.74 0.99 1.82 -4.36 -0.94 -5.00 121.20 117.19 1jxf s ILE 23 Ca 0.05 -1.58 -0.15 0.00 -0.26 0.00 0.00 60.65 58.72 1jxf s ILE 23 Cb -0.17 -2.32 0.19 0.00 1.25 0.00 0.00 42.46 41.41 1jxf s ILE 23 CO -0.20 0.00 1.17 -0.54 0.24 0.00 0.00 174.94 175.61 1jxf s LYS 24 N -4.17 0.48 -0.11 0.37 3.01 -1.26 -2.11 119.74 115.95 1jxf s LYS 24 Ca 0.32 0.05 -0.17 0.00 -1.01 0.00 0.00 55.97 55.16 1jxf s LYS 24 Cb -0.01 -1.78 -0.04 0.00 -1.01 0.00 0.00 37.83 34.98 1jxf s LYS 24 CO 0.19 -2.60 0.43 0.00 0.51 0.00 0.00 175.35 173.88 1jxf s ALA 25 N -3.36 3.52 0.00 5.17 0.00 -1.26 -3.83 121.76 122.01 1jxf s ALA 25 Ca 0.68 -0.25 0.00 0.00 0.00 0.00 0.00 51.96 52.39 1jxf s ALA 25 Cb -0.11 -2.57 0.00 0.00 0.00 0.00 0.00 23.12 20.44 1jxf s ALA 25 CO 0.54 0.07 0.00 0.41 0.00 0.00 0.00 175.76 176.78 1jxf n GLY 26 N 3.14 0.78 3.97 0.00 0.00 0.78 -4.94 105.19 108.91 1jxf n GLY 26 Ca -0.09 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.67 1jxf n GLY 26 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1jxf s GLU 27 N -0.90 1.16 0.51 1.61 2.12 -1.21 -4.72 118.70 117.28 1jxf s GLU 27 Ca 0.00 -0.81 0.01 0.00 0.36 0.00 0.00 54.97 54.53 1jxf s GLU 27 Cb 0.00 -2.10 -0.00 0.00 0.26 0.00 0.00 34.13 32.28 1jxf s GLU 27 CO 0.00 -1.93 0.02 -1.21 -0.54 0.00 0.00 175.26 171.60 1jxf s GLU 28 N -5.50 2.20 0.06 4.30 8.01 -1.26 -0.74 118.70 125.77 1jxf s GLU 28 Ca 0.70 -2.42 -0.00 0.00 0.01 0.00 0.00 54.97 53.25 1jxf s GLU 28 Cb -0.04 -1.38 -0.04 0.00 -4.31 0.00 0.00 34.13 28.35 1jxf s GLU 28 CO 0.49 -0.43 -0.04 0.08 0.01 0.00 0.00 175.26 175.37 1jxf s VAL 29 N -2.94 0.32 0.10 2.63 1.01 -0.94 -3.10 120.40 117.48 1jxf s VAL 29 Ca 0.04 -1.84 0.06 0.00 0.00 0.00 0.00 61.98 60.23 1jxf s VAL 29 Cb 0.00 -1.57 -0.03 0.00 0.00 0.00 0.00 36.38 34.78 1jxf s VAL 29 CO 0.02 -0.96 -0.15 -0.75 0.00 0.00 0.00 175.10 173.27 1jxf s LYS 30 N -3.90 0.93 0.17 2.72 2.20 0.64 -2.22 119.74 120.29 1jxf s LYS 30 Ca 0.08 -1.10 0.10 0.00 -0.36 0.00 0.00 55.97 54.69 1jxf s LYS 30 Cb 0.07 -0.90 -0.04 0.00 -1.51 0.00 0.00 37.83 35.45 1jxf s LYS 30 CO -0.09 0.19 -0.20 -1.58 -0.36 0.00 0.00 175.35 173.31 1jxf s TRP 31 N -1.67 2.00 -0.12 4.03 0.51 -0.60 -1.78 118.94 121.32 1jxf s TRP 31 Ca 0.04 -0.42 -0.03 0.00 -2.12 0.00 0.00 56.10 53.56 1jxf s TRP 31 Cb -0.08 -1.00 0.05 0.00 -0.81 0.00 0.00 33.47 31.63 1jxf s TRP 31 CO 0.03 0.39 0.06 0.08 -0.51 0.00 0.00 176.95 177.00 1jxf s VAL 32 N -1.88 0.06 0.04 4.03 1.01 -1.16 -3.13 120.40 119.37 1jxf s VAL 32 Ca 0.17 0.02 -0.22 0.00 0.00 0.00 0.00 61.98 61.95 1jxf s VAL 32 Cb -0.07 -0.49 -0.06 0.00 0.00 0.00 0.00 36.38 35.77 1jxf s VAL 32 CO 0.08 -0.03 0.67 0.21 0.00 0.00 0.00 175.10 176.02 1jxf s ASN 33 N 2.08 7.10 0.00 3.32 2.47 -1.01 -2.46 114.94 126.45 1jxf s ASN 33 Ca 0.03 1.31 0.00 0.00 0.42 0.00 0.00 52.86 54.62 1jxf s ASN 33 Cb -0.14 -2.41 0.00 0.00 -1.45 0.00 0.00 41.25 37.25 1jxf s ASN 33 CO -0.06 0.10 0.00 0.59 -3.72 0.00 0.00 177.10 174.00 1jxf n ASN 34 N 2.56 0.00 -3.96 -4.21 3.02 -1.26 -4.58 115.26 106.84 1jxf n ASN 34 Ca -0.06 0.00 -0.26 0.00 -0.03 0.00 0.00 54.58 54.24 1jxf n ASN 34 Cb 0.50 0.00 -0.08 0.00 -0.61 0.00 0.00 39.78 39.60 1jxf n ASN 34 CO 0.00 0.00 0.00 -0.54 -2.62 0.00 0.00 177.26 174.10 1jxf s LYS 35 N 0.00 1.96 -0.22 3.52 1.02 -1.25 -4.91 119.74 119.87 1jxf s LYS 35 Ca 0.00 -2.21 -0.00 0.00 0.02 0.00 0.00 55.97 53.78 1jxf s LYS 35 Cb 0.00 -0.46 -0.01 0.00 -0.52 0.00 0.00 37.83 36.84 1jxf s LYS 35 CO 0.00 -0.55 0.18 1.28 -0.92 0.00 0.00 175.35 175.35 1jxf n LEU 36 N -0.92 -2.51 -4.95 3.17 4.32 -1.26 -4.54 117.00 110.31 1jxf n LEU 36 Ca -0.05 -0.12 -0.23 0.00 -0.02 0.00 0.00 56.01 55.59 1jxf n LEU 36 Cb 0.64 -1.01 -0.01 0.00 -1.62 0.00 0.00 43.42 41.43 1jxf n LEU 36 CO 0.34 0.05 0.18 -0.55 -1.22 0.00 0.00 177.39 176.19 1jxf s SER 37 N -3.18 6.19 0.63 -1.43 0.15 -1.26 -4.21 113.70 110.58 1jxf s SER 37 Ca 0.04 0.36 -0.14 0.00 0.70 0.00 0.00 55.95 56.91 1jxf s SER 37 Cb -0.00 -1.88 -0.02 0.00 -1.71 0.00 0.00 66.02 62.40 1jxf s SER 37 CO 0.14 -0.37 1.05 -2.16 1.20 0.00 0.00 173.24 173.10 1jxf s PRO 38 N -4.34 3.21 -0.30 5.44 0.04 -1.26 -5.12 135.00 132.68 1jxf s PRO 38 Ca 0.42 1.09 -0.03 0.00 0.04 0.00 0.00 61.00 62.51 1jxf s PRO 38 Cb -0.10 -2.02 0.10 0.00 0.04 0.00 0.00 34.50 32.52 1jxf s PRO 38 CO 0.36 -0.89 0.12 -1.01 0.04 0.00 0.00 177.00 175.62 1jxf s HIS 39 N -2.70 0.88 0.63 0.56 3.76 -1.26 -4.76 115.29 112.40 1jxf s HIS 39 Ca 0.61 -1.24 0.03 0.00 -0.15 0.00 0.00 55.06 54.31 1jxf s HIS 39 Cb -0.15 -1.22 0.09 0.00 1.11 0.00 0.00 32.58 32.41 1jxf s HIS 39 CO 0.44 -0.85 0.87 -0.80 -0.85 0.00 0.00 174.74 173.55 1jxf s ASN 40 N 1.87 4.82 -0.32 1.40 -0.87 -1.26 -4.37 114.94 116.21 1jxf s ASN 40 Ca 0.10 -0.44 -0.01 0.00 -1.57 0.00 0.00 52.86 50.94 1jxf s ASN 40 Cb -0.17 -0.14 0.11 0.00 -0.02 0.00 0.00 41.25 41.03 1jxf s ASN 40 CO -0.31 -1.51 0.13 -0.63 -2.57 0.00 0.00 177.10 172.21 1jxf s ILE 41 N -2.88 0.60 -0.18 0.60 1.01 -1.26 -4.21 121.20 114.87 1jxf s ILE 41 Ca 0.63 -1.33 -0.05 0.00 0.00 0.00 0.00 60.65 59.90 1jxf s ILE 41 Cb -0.07 -1.46 -0.03 0.00 0.01 0.00 0.00 42.46 40.92 1jxf s ILE 41 CO 0.41 -0.73 -0.01 0.68 0.00 0.00 0.00 174.94 175.29 1jxf s VAL 42 N 1.61 3.99 -0.37 2.92 -7.23 -0.68 -0.22 120.40 120.42 1jxf s VAL 42 Ca 0.11 -0.31 -0.15 0.00 -1.81 0.00 0.00 61.98 59.82 1jxf s VAL 42 Cb -0.18 -2.78 0.00 0.00 0.56 0.00 0.00 36.38 33.98 1jxf s VAL 42 CO -0.25 0.46 0.35 -0.36 -0.31 0.00 0.00 175.10 174.99 1jxf s PHE 43 N 0.70 3.21 -0.45 2.82 0.40 -1.26 -0.45 117.98 122.95 1jxf s PHE 43 Ca -0.01 -0.25 -0.20 0.00 -0.60 0.00 0.00 56.93 55.88 1jxf s PHE 43 Cb -0.14 -2.68 0.03 0.00 0.51 0.00 0.00 43.02 40.74 1jxf s PHE 43 CO 0.02 -0.52 0.63 0.00 0.70 0.00 0.00 175.22 176.05 1jxf s ALA 44 N 1.94 3.35 -0.87 5.36 0.00 0.15 -4.72 121.76 126.97 1jxf s ALA 44 Ca 0.10 -1.30 -0.25 0.00 0.00 0.00 0.00 51.96 50.51 1jxf s ALA 44 Cb -0.17 -3.30 -0.21 0.00 0.00 0.00 0.00 23.12 19.45 1jxf s ALA 44 CO 0.12 -1.81 2.50 0.00 0.00 0.00 0.00 175.76 176.56 1jxf n ALA 45 N 6.22 0.58 -3.84 0.00 0.00 -1.26 -3.66 120.51 118.56 1jxf n ALA 45 Ca -0.03 -0.65 -0.28 0.00 0.00 0.00 0.00 53.44 52.49 1jxf n ALA 45 Cb 0.48 -2.60 -0.12 0.00 0.00 0.00 0.00 19.45 17.21 1jxf n ALA 45 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.50 177.84 1jxf s ASP 46 N 7.96 4.41 0.00 0.00 2.15 -1.26 -4.72 116.67 125.20 1jxf s ASP 46 Ca 1.23 -3.74 0.00 0.00 0.43 0.00 0.00 52.55 50.47 1jxf s ASP 46 Cb -0.83 -1.49 0.00 0.00 -0.30 0.00 0.00 42.92 40.30 1jxf s ASP 46 CO 0.42 -0.10 0.00 0.61 -0.17 0.00 0.00 175.17 175.93 1jxf n GLY 47 N 2.10 2.06 3.99 2.66 0.00 -1.26 -4.55 105.19 110.20 1jxf n GLY 47 Ca 0.21 -0.38 -0.24 0.00 0.00 0.00 0.00 46.02 45.60 1jxf n GLY 47 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1jxf s VAL 48 N -1.30 2.03 0.21 1.61 0.11 -1.25 -4.88 120.40 116.94 1jxf s VAL 48 Ca 0.00 -0.57 -0.30 0.00 -2.93 0.00 0.00 61.98 58.18 1jxf s VAL 48 Cb 0.00 -2.47 -0.08 0.00 -1.53 0.00 0.00 36.38 32.30 1jxf s VAL 48 CO 0.00 0.00 1.03 -1.81 -3.33 0.00 0.00 175.10 170.99 1jxf s ASP 49 N -4.81 7.42 0.02 3.54 1.01 -1.26 -4.89 116.67 117.71 1jxf s ASP 49 Ca 0.68 2.05 -0.08 0.00 0.71 0.00 0.00 52.55 55.91 1jxf s ASP 49 Cb -0.04 -2.61 -0.03 0.00 1.01 0.00 0.00 42.92 41.25 1jxf s ASP 49 CO 0.46 -0.06 1.12 0.00 0.21 0.00 0.00 175.17 176.90 1jxf h ALA 50 N 4.54 -0.69 -0.98 5.23 0.00 -1.97 0.20 119.26 125.60 1jxf h ALA 50 Ca -0.45 -0.03 0.16 0.00 0.00 0.00 0.00 54.91 54.59 1jxf h ALA 50 Cb 1.21 0.51 -0.16 0.00 0.00 0.00 0.00 17.79 19.35 1jxf h ALA 50 CO 0.70 -0.72 -0.37 -0.44 0.00 0.00 0.00 179.25 178.41 1jxf h ASP 51 N -0.18 -1.37 -0.00 0.00 5.19 -1.97 0.96 116.42 119.04 1jxf h ASP 51 Ca -0.00 0.31 0.00 0.00 -0.62 0.00 0.00 57.03 56.72 1jxf h ASP 51 Cb 0.18 0.73 -0.01 0.00 0.18 0.00 0.00 39.33 40.41 1jxf h ASP 51 CO -0.05 -0.29 -0.09 0.74 -3.12 0.00 0.00 179.24 176.42 1jxf h THR 52 N -0.01 0.00 -0.27 0.35 2.02 -1.81 0.23 112.91 113.42 1jxf h THR 52 Ca 0.36 0.00 0.08 0.00 0.77 0.00 0.00 66.41 67.61 1jxf h THR 52 Cb 0.61 0.00 -0.01 0.00 -1.74 0.00 0.00 68.15 67.01 1jxf h THR 52 CO -0.98 0.00 0.46 0.00 0.37 0.00 0.00 175.52 175.37 1jxf h ALA 53 N -1.31 1.86 -0.62 6.16 0.00 0.89 0.80 119.26 127.03 1jxf h ALA 53 Ca 0.00 -0.01 -0.04 0.00 0.00 0.00 0.00 54.91 54.86 1jxf h ALA 53 Cb 0.12 0.02 -0.03 0.00 0.00 0.00 0.00 17.79 17.90 1jxf h ALA 53 CO -0.06 -0.60 0.21 0.00 0.00 0.00 0.00 179.25 178.80 1jxf h ALA 54 N 1.33 1.20 0.02 0.00 0.00 0.42 0.91 119.26 123.14 1jxf h ALA 54 Ca 0.13 -0.19 -0.21 0.00 0.00 0.00 0.00 54.91 54.64 1jxf h ALA 54 Cb 1.05 -0.25 -0.01 0.00 0.00 0.00 0.00 17.79 18.59 1jxf h ALA 54 CO -0.00 0.57 -0.96 -0.22 0.00 0.00 0.00 179.25 178.63 1jxf h LYS 55 N 0.91 0.21 -0.01 0.00 3.64 0.15 -2.88 116.57 118.59 1jxf h LYS 55 Ca 0.21 -0.26 0.00 0.00 -1.27 0.00 0.00 60.65 59.33 1jxf h LYS 55 Cb 0.23 0.08 0.00 0.00 -0.41 0.00 0.00 32.23 32.13 1jxf h LYS 55 CO -0.01 1.02 -0.03 1.28 -2.27 0.00 0.00 179.45 179.43 1jxf n LEU 56 N -3.61 0.72 -4.62 5.20 4.32 -0.81 -4.77 117.00 113.42 1jxf n LEU 56 Ca -0.04 -0.20 -0.42 0.00 -0.02 0.00 0.00 56.01 55.32 1jxf n LEU 56 Cb 0.86 -0.04 -0.04 0.00 -1.62 0.00 0.00 43.42 42.58 1jxf n LEU 56 CO 0.49 0.12 0.72 -0.55 -1.22 0.00 0.00 177.39 176.95 1jxf s SER 57 N -2.12 6.76 0.46 -1.43 0.15 0.31 -4.55 113.70 113.28 1jxf s SER 57 Ca 0.39 0.81 0.02 0.00 0.70 0.00 0.00 55.95 57.87 1jxf s SER 57 Cb 0.21 -2.45 0.01 0.00 -1.71 0.00 0.00 66.02 62.07 1jxf s SER 57 CO 0.38 -0.70 0.67 -1.00 1.20 0.00 0.00 173.24 173.79 1jxf s HIS 58 N 3.18 3.08 -0.36 3.44 3.76 0.69 -4.84 115.29 124.25 1jxf s HIS 58 Ca 0.37 0.07 0.03 0.00 -0.15 0.00 0.00 55.06 55.37 1jxf s HIS 58 Cb -0.14 -2.40 0.31 0.00 1.11 0.00 0.00 32.58 31.46 1jxf s HIS 58 CO 0.13 -0.46 1.28 1.63 -0.85 0.00 0.00 174.74 176.47 1jxf n LYS 59 N -2.08 0.33 -5.06 1.40 5.02 -1.22 -3.58 118.16 112.97 1jxf n LYS 59 Ca 0.03 -0.97 -0.32 0.00 -2.02 0.00 0.00 58.31 55.03 1jxf n LYS 59 Cb 0.58 -0.41 -0.16 0.00 -0.02 0.00 0.00 35.03 35.02 1jxf n LYS 59 CO 0.00 0.00 0.00 0.20 -0.52 0.00 0.00 177.40 177.08 1jxf s GLY 60 N -0.49 1.39 0.27 0.72 0.00 -1.26 -5.01 107.32 102.94 1jxf s GLY 60 Ca 0.23 -0.95 -0.31 0.00 0.00 0.00 0.00 44.72 43.69 1jxf s GLY 60 CO -0.15 -0.27 1.57 -0.10 0.00 0.00 0.00 173.10 174.15 1jxf n LEU 61 N 3.56 4.06 -4.15 0.66 -0.00 -1.26 -4.47 117.00 115.40 1jxf n LEU 61 Ca -0.19 1.14 -0.38 0.00 -0.00 0.00 0.00 56.01 56.58 1jxf n LEU 61 Cb 0.53 -1.56 -0.10 0.00 -0.00 0.00 0.00 43.42 42.29 1jxf n LEU 61 CO 0.29 0.02 -0.10 0.00 -0.00 0.00 0.00 177.39 177.60 1jxf s ALA 62 N 0.10 3.27 0.00 1.96 0.00 -1.26 -4.83 121.76 121.00 1jxf s ALA 62 Ca 0.66 -2.60 0.16 0.00 0.00 0.00 0.00 51.96 50.18 1jxf s ALA 62 Cb -0.53 -2.57 0.27 0.00 0.00 0.00 0.00 23.12 20.28 1jxf s ALA 62 CO 0.47 -1.86 1.09 1.19 0.00 0.00 0.00 175.76 176.64 1jxf n PHE 63 N 4.60 0.00 -3.67 0.00 3.01 -1.26 -4.00 117.46 116.15 1jxf n PHE 63 Ca -0.03 -0.43 -0.18 0.00 1.01 0.00 0.00 57.45 57.82 1jxf n PHE 63 Cb 0.41 0.03 -0.16 0.00 -0.01 0.00 0.00 39.48 39.75 1jxf n PHE 63 CO 0.00 0.00 0.00 0.00 1.01 0.00 0.00 176.76 177.77 1jxf s ALA 64 N 0.00 -0.05 -0.97 4.37 0.00 -1.26 -5.05 121.76 118.79 1jxf s ALA 64 Ca 0.21 0.44 -0.25 0.00 0.00 0.00 0.00 51.96 52.37 1jxf s ALA 64 Cb 0.24 -0.77 -0.18 0.00 0.00 0.00 0.00 23.12 22.41 1jxf s ALA 64 CO -0.11 -0.56 1.96 0.00 0.00 0.00 0.00 175.76 177.06 1jxf n ALA 65 N 5.32 1.32 0.00 0.00 0.00 -1.26 -2.76 120.51 123.13 1jxf n ALA 65 Ca -0.04 -2.74 0.00 0.00 0.00 0.00 0.00 53.44 50.65 1jxf n ALA 65 Cb 0.50 -3.48 0.00 0.00 0.00 0.00 0.00 19.45 16.47 1jxf n ALA 65 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1jxf n GLY 66 N 5.67 0.00 3.55 0.00 0.00 -1.26 -5.16 105.19 107.99 1jxf n GLY 66 Ca 0.44 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 46.12 1jxf n GLY 66 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1jxf s GLU 67 N 0.00 3.16 -0.08 1.61 0.41 -1.11 -5.06 118.70 117.63 1jxf s GLU 67 Ca 0.00 -0.53 -0.03 0.00 -0.41 0.00 0.00 54.97 54.00 1jxf s GLU 67 Cb 0.00 -2.74 0.05 0.00 -1.78 0.00 0.00 34.13 29.66 1jxf s GLU 67 CO 0.00 0.48 0.16 -1.12 -0.49 0.00 0.00 175.26 174.30 1jxf s SER 68 N -0.31 0.48 0.53 -0.19 0.01 -1.26 -2.40 113.70 110.57 1jxf s SER 68 Ca 0.05 0.35 0.07 0.00 1.31 0.00 0.00 55.95 57.72 1jxf s SER 68 Cb -0.13 0.28 0.06 0.00 0.21 0.00 0.00 66.02 66.45 1jxf s SER 68 CO 0.02 -0.22 0.73 -0.36 0.41 0.00 0.00 173.24 173.82 1jxf s PHE 69 N 2.00 2.12 0.01 2.43 0.08 -1.18 -4.84 117.98 118.60 1jxf s PHE 69 Ca -0.00 -0.47 -0.05 0.00 0.12 0.00 0.00 56.93 56.52 1jxf s PHE 69 Cb -0.12 -2.43 -0.01 0.00 -0.57 0.00 0.00 43.02 39.90 1jxf s PHE 69 CO -0.06 -0.91 0.10 0.99 -0.10 0.00 0.00 175.22 175.23 1jxf s THR 70 N -2.61 0.10 0.07 0.64 2.01 -1.26 -1.55 115.64 113.03 1jxf s THR 70 Ca 0.59 -0.83 0.00 0.00 0.31 0.00 0.00 61.69 61.76 1jxf s THR 70 Cb -0.08 -0.51 -0.04 0.00 0.01 0.00 0.00 72.50 71.88 1jxf s THR 70 CO 0.37 -0.46 -0.05 -0.55 -0.69 0.00 0.00 174.62 173.25 1jxf s SER 71 N -1.58 0.74 -0.35 3.53 0.15 -0.94 -4.97 113.70 110.28 1jxf s SER 71 Ca -0.13 -0.95 -0.10 0.00 0.70 0.00 0.00 55.95 55.48 1jxf s SER 71 Cb -0.07 0.15 0.02 0.00 -1.71 0.00 0.00 66.02 64.41 1jxf s SER 71 CO -0.00 -0.51 0.17 -0.89 1.20 0.00 0.00 173.24 173.21 1jxf s THR 72 N -3.53 4.46 -0.98 6.45 2.01 -1.26 -2.21 115.64 120.58 1jxf s THR 72 Ca 0.07 -0.77 -0.01 0.00 0.31 0.00 0.00 61.69 61.29 1jxf s THR 72 Cb 0.05 -3.43 0.32 0.00 0.01 0.00 0.00 72.50 69.45 1jxf s THR 72 CO -0.07 -0.14 1.65 0.49 -0.69 0.00 0.00 174.62 175.86 1jxf n PHE 73 N 4.97 2.83 -0.04 4.92 3.01 0.08 -4.74 117.46 128.48 1jxf n PHE 73 Ca -0.12 -2.76 -0.01 0.00 1.01 0.00 0.00 57.45 55.57 1jxf n PHE 73 Cb 0.47 -1.12 -0.00 0.00 -0.01 0.00 0.00 39.48 38.82 1jxf n PHE 73 CO 0.00 0.00 0.00 1.79 1.01 0.00 0.00 176.76 179.56 1jxf h THR 74 N 2.54 0.00 -2.89 4.37 1.35 -1.85 0.22 112.91 116.66 1jxf h THR 74 Ca 0.42 -0.74 -0.54 0.00 -0.55 0.00 0.00 66.41 65.00 1jxf h THR 74 Cb 0.40 0.00 0.01 0.00 -1.73 0.00 0.00 68.15 66.83 1jxf h THR 74 CO 1.16 0.00 0.84 -0.70 -0.25 0.00 0.00 175.52 176.57 1jxf s GLU 75 N -1.51 4.28 -0.38 4.72 2.56 -1.26 -3.33 118.70 123.76 1jxf s GLU 75 Ca -0.02 2.07 -0.29 0.00 0.00 0.00 0.00 54.97 56.73 1jxf s GLU 75 Cb 0.00 -3.49 0.01 0.00 2.00 0.00 0.00 34.13 32.65 1jxf s GLU 75 CO 0.03 -0.57 1.40 -1.25 -0.56 0.00 0.00 175.26 174.31 1jxf s PRO 76 N 2.10 3.65 0.00 4.30 0.04 -1.26 -4.83 135.00 139.00 1jxf s PRO 76 Ca 0.66 1.03 0.00 0.00 0.04 0.00 0.00 61.00 62.73 1jxf s PRO 76 Cb -0.34 -4.00 0.00 0.00 0.04 0.00 0.00 34.50 30.20 1jxf s PRO 76 CO 0.29 -1.47 0.00 0.41 0.04 0.00 0.00 177.00 176.27 1jxf n GLY 77 N 4.91 2.83 2.75 0.56 0.00 -1.21 -4.96 105.19 110.08 1jxf n GLY 77 Ca 0.16 -0.27 -0.20 0.00 0.00 0.00 0.00 46.02 45.72 1jxf n GLY 77 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1jxf s THR 78 N -0.46 -0.24 -0.40 2.61 2.01 -1.26 -2.00 115.64 115.90 1jxf s THR 78 Ca 0.00 0.06 -0.11 0.00 0.31 0.00 0.00 61.69 61.95 1jxf s THR 78 Cb 0.00 -0.50 0.05 0.00 0.01 0.00 0.00 72.50 72.06 1jxf s THR 78 CO 0.00 -0.08 0.25 -0.31 -0.69 0.00 0.00 174.62 173.79 1jxf s TYR 79 N 2.27 3.27 -0.61 4.92 1.51 -1.19 -3.81 117.35 123.71 1jxf s TYR 79 Ca 0.04 -1.07 -0.24 0.00 -1.01 0.00 0.00 57.07 54.79 1jxf s TYR 79 Cb -0.14 -2.66 0.05 0.00 -0.11 0.00 0.00 41.96 39.09 1jxf s TYR 79 CO -0.09 -0.71 1.01 0.99 -1.11 0.00 0.00 175.55 175.64 1jxf s THR 80 N 1.54 4.26 0.10 -0.71 2.01 -1.24 -2.20 115.64 119.40 1jxf s THR 80 Ca 0.03 0.15 0.07 0.00 0.31 0.00 0.00 61.69 62.24 1jxf s THR 80 Cb -0.21 -4.64 -0.04 0.00 0.01 0.00 0.00 72.50 67.62 1jxf s THR 80 CO 0.06 -1.32 -0.10 -0.72 -0.69 0.00 0.00 174.62 171.85 1jxf s TYR 81 N 4.27 2.75 0.34 4.92 1.13 -1.25 0.30 117.35 129.81 1jxf s TYR 81 Ca 0.29 -0.15 0.03 0.00 -1.41 0.00 0.00 57.07 55.84 1jxf s TYR 81 Cb -0.13 -1.45 -0.01 0.00 -1.10 0.00 0.00 41.96 39.27 1jxf s TYR 81 CO 0.16 0.42 0.38 2.48 -2.51 0.00 0.00 175.55 176.49 1jxf n TYR 82 N 0.77 -1.12 -2.74 -3.49 0.18 0.40 -0.29 117.16 110.86 1jxf n TYR 82 Ca -0.13 -2.58 -0.38 0.00 1.88 0.00 0.00 57.90 56.68 1jxf n TYR 82 Cb 0.52 0.42 -0.06 0.00 -0.38 0.00 0.00 39.34 39.84 1jxf n TYR 82 CO 0.00 0.00 0.00 0.00 -2.08 0.00 0.00 176.86 174.78 1jxf h GLU 84 N 3.46 -0.00 0.00 0.00 4.81 -1.94 -1.91 114.58 119.00 1jxf h GLU 84 Ca -0.46 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 58.77 1jxf h GLU 84 Cb 1.20 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.58 1jxf h GLU 84 CO 0.66 0.79 0.00 -0.35 -0.73 0.00 0.00 179.01 179.38 1jxf n PRO 85 N -4.71 0.75 -2.68 0.92 -0.04 -1.26 -3.13 135.00 124.86 1jxf n PRO 85 Ca -0.09 0.00 -0.08 0.00 -0.04 0.00 0.00 63.50 63.29 1jxf n PRO 85 Cb 0.39 -1.49 0.05 0.00 -0.04 0.00 0.00 33.50 32.41 1jxf n PRO 85 CO 0.00 0.00 0.00 0.72 -0.04 0.00 0.00 175.50 176.18 1jxf n HIS 86 N -0.99 0.58 -1.89 0.54 8.25 -1.20 -4.95 115.22 115.55 1jxf n HIS 86 Ca 0.18 -2.61 -0.36 0.00 -0.26 0.00 0.00 57.72 54.67 1jxf n HIS 86 Cb 0.08 -0.05 -0.00 0.00 1.12 0.00 0.00 29.99 31.14 1jxf n HIS 86 CO 0.00 0.00 0.00 2.89 0.64 0.00 0.00 176.34 179.87 1jxf n ARG 87 N -0.19 3.32 0.00 -0.41 1.85 -0.72 -4.17 116.66 116.33 1jxf n ARG 87 Ca 0.07 -3.28 0.00 0.00 -1.00 0.00 0.00 57.85 53.64 1jxf n ARG 87 Cb 0.82 -2.31 0.00 0.00 -1.05 0.00 0.00 32.46 29.93 1jxf n ARG 87 CO 0.00 0.00 0.00 0.41 -0.01 0.00 0.00 177.63 178.03 1jxf n GLY 88 N 0.36 -0.29 1.32 2.89 0.00 -1.26 -5.05 105.19 103.15 1jxf n GLY 88 Ca 0.52 0.10 0.00 0.00 0.00 0.00 0.00 46.02 46.64 1jxf n GLY 88 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1jxf n ALA 89 N 0.00 2.68 0.00 4.61 0.00 -1.26 -5.06 120.51 121.48 1jxf n ALA 89 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 1jxf n ALA 89 Cb 0.00 0.03 0.00 0.00 0.00 0.00 0.00 19.45 19.48 1jxf n ALA 89 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1jxf n GLY 90 N 1.59 0.00 2.56 0.00 0.00 -1.26 -5.14 105.19 102.95 1jxf n GLY 90 Ca 0.00 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.74 1jxf n GLY 90 CO 0.00 0.00 0.00 -0.29 0.00 0.00 0.00 173.32 173.03 1jxf s MET 91 N 0.00 0.23 0.08 1.61 -2.45 -1.26 -4.97 119.30 112.53 1jxf s MET 91 Ca 0.00 -0.53 -0.08 0.00 -1.25 0.00 0.00 55.69 53.84 1jxf s MET 91 Cb 0.00 -1.10 -0.01 0.00 1.25 0.00 0.00 34.83 34.97 1jxf s MET 91 CO 0.00 -1.03 0.15 0.08 1.05 0.00 0.00 175.02 175.27 1jxf s VAL 92 N 2.07 0.15 0.52 10.11 1.01 -1.26 -3.59 120.40 129.41 1jxf s VAL 92 Ca 0.10 -1.24 0.03 0.00 0.00 0.00 0.00 61.98 60.86 1jxf s VAL 92 Cb -0.16 -1.30 0.00 0.00 0.00 0.00 0.00 36.38 34.92 1jxf s VAL 92 CO -0.34 -0.68 0.12 -0.83 0.00 0.00 0.00 175.10 173.37 1jxf s GLY 93 N -2.76 2.82 -0.30 4.51 0.00 0.60 -4.59 107.32 107.60 1jxf s GLY 93 Ca 0.04 -0.68 -0.01 0.00 0.00 0.00 0.00 44.72 44.07 1jxf s GLY 93 CO -0.10 -2.12 0.26 1.25 0.00 0.00 0.00 173.10 172.39 1jxf s LYS 94 N -3.99 0.32 0.40 2.90 2.47 -0.19 -3.88 119.74 117.76 1jxf s LYS 94 Ca 0.15 -0.31 -0.23 0.00 -1.56 0.00 0.00 55.97 54.02 1jxf s LYS 94 Cb 0.01 -0.79 -0.10 0.00 -1.46 0.00 0.00 37.83 35.48 1jxf s LYS 94 CO 0.09 -1.04 0.97 0.08 0.16 0.00 0.00 175.35 175.60 1jxf s VAL 95 N 2.21 4.21 -0.09 4.02 1.01 -0.93 -3.03 120.40 127.80 1jxf s VAL 95 Ca 0.10 1.54 -0.03 0.00 0.00 0.00 0.00 61.98 63.58 1jxf s VAL 95 Cb -0.15 -3.72 0.05 0.00 0.00 0.00 0.00 36.38 32.56 1jxf s VAL 95 CO -0.31 -0.14 0.17 -0.69 0.00 0.00 0.00 175.10 174.13 1jxf s VAL 96 N -1.94 -0.21 -0.04 2.92 1.01 -0.50 -3.18 120.40 118.46 1jxf s VAL 96 Ca 0.59 0.29 0.07 0.00 0.00 0.00 0.00 61.98 62.92 1jxf s VAL 96 Cb -0.14 -0.30 -0.01 0.00 0.00 0.00 0.00 36.38 35.92 1jxf s VAL 96 CO 0.18 0.12 -0.24 -0.69 0.00 0.00 0.00 175.10 174.47 1jxf s VAL 97 N 1.95 1.97 -2.50 2.92 1.01 -0.85 -2.21 120.40 122.70 1jxf s VAL 97 Ca -0.01 -1.04 0.28 0.00 0.00 0.00 0.00 61.98 61.21 1jxf s VAL 97 Cb -0.12 -1.65 0.55 0.00 0.00 0.00 0.00 36.38 35.16 1jxf s VAL 97 CO -0.06 0.55 1.75 0.47 0.00 0.00 0.00 175.10 177.81