#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 2.87 0.22 0.00 2.20 -1.26 -4.02 114.94 114.94 1jxf s ASN 2 Ca 0.00 0.67 0.09 0.00 -0.94 0.00 0.00 52.86 52.68 1jxf s ASN 2 Cb 0.00 -1.01 -0.05 0.00 -2.00 0.00 0.00 41.25 38.19 1jxf s ASN 2 CO 0.00 -2.92 -0.17 0.00 -2.94 0.00 0.00 177.10 171.07 1jxf s ALA 3 N -3.42 2.24 0.00 3.54 0.00 -1.25 -4.94 121.76 117.93 1jxf s ALA 3 Ca 0.68 -1.68 0.03 0.00 0.00 0.00 0.00 51.96 50.99 1jxf s ALA 3 Cb -0.10 -0.17 -0.01 0.00 0.00 0.00 0.00 23.12 22.84 1jxf s ALA 3 CO 0.54 0.18 -0.09 0.99 0.00 0.00 0.00 175.76 177.38 1jxf s THR 4 N -2.56 0.68 0.02 0.00 2.01 -1.26 -1.71 115.64 112.81 1jxf s THR 4 Ca 0.23 -0.46 0.00 0.00 0.31 0.00 0.00 61.69 61.77 1jxf s THR 4 Cb -0.03 -0.59 -0.02 0.00 0.01 0.00 0.00 72.50 71.87 1jxf s THR 4 CO 0.09 0.12 -0.03 -0.69 -0.69 0.00 0.00 174.62 173.42 1jxf s VAL 5 N -0.34 0.14 -0.11 3.82 1.01 -0.42 -4.14 120.40 120.36 1jxf s VAL 5 Ca 0.02 -0.78 0.00 0.00 0.00 0.00 0.00 61.98 61.23 1jxf s VAL 5 Cb -0.04 -0.26 0.02 0.00 0.00 0.00 0.00 36.38 36.11 1jxf s VAL 5 CO -0.00 -0.40 -0.10 -0.54 0.00 0.00 0.00 175.10 174.06 1jxf s LYS 6 N -1.23 1.72 -0.67 2.72 1.02 -0.76 0.14 119.74 122.68 1jxf s LYS 6 Ca -0.13 -0.35 -0.08 0.00 0.02 0.00 0.00 55.97 55.44 1jxf s LYS 6 Cb -0.08 -1.66 -0.07 0.00 -0.52 0.00 0.00 37.83 35.50 1jxf s LYS 6 CO -0.01 -0.20 1.84 -0.12 -0.92 0.00 0.00 175.35 175.94 1jxf n MET 7 N 4.68 1.49 0.00 1.68 1.56 0.23 -4.03 117.12 122.74 1jxf n MET 7 Ca -0.15 -1.30 0.00 0.00 -0.27 0.00 0.00 57.70 55.97 1jxf n MET 7 Cb 0.50 -2.43 0.00 0.00 2.15 0.00 0.00 33.22 33.44 1jxf n MET 7 CO 0.00 0.00 0.00 0.41 -0.73 0.00 0.00 175.97 175.65 1jxf n GLY 8 N 3.98 0.59 3.47 -5.12 0.00 -0.98 -3.92 105.19 103.21 1jxf n GLY 8 Ca 0.36 -2.17 -0.23 0.00 0.00 0.00 0.00 46.02 43.98 1jxf n GLY 8 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1jxf s SER 9 N -4.00 3.32 -0.34 1.61 0.15 -1.10 -4.79 113.70 108.54 1jxf s SER 9 Ca 0.00 -1.12 -0.01 0.00 0.70 0.00 0.00 55.95 55.52 1jxf s SER 9 Cb 0.00 -0.27 0.25 0.00 -1.71 0.00 0.00 66.02 64.30 1jxf s SER 9 CO 0.00 -0.15 1.96 -0.67 1.20 0.00 0.00 173.24 175.58 1jxf n ASP 10 N -0.64 6.24 0.00 5.45 2.03 -1.26 -4.31 116.55 124.06 1jxf n ASP 10 Ca -0.05 -3.11 0.00 0.00 0.52 0.00 0.00 54.79 52.15 1jxf n ASP 10 Cb 0.62 -1.01 0.00 0.00 -0.72 0.00 0.00 41.12 40.01 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 0.16 0.00 0.00 1.67 2.88 -1.26 -5.07 113.62 111.99 1jxf n SER 11 Ca 0.33 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.87 1jxf n SER 11 Cb 0.65 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 64.11 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 1.62 0.00 2.68 0.46 0.00 -1.26 -5.12 105.19 103.57 1jxf n GLY 12 Ca 0.00 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.73 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 0.00 1.23 -0.67 4.61 0.00 -1.26 -5.05 121.76 120.61 1jxf s ALA 13 Ca 0.00 -1.41 -0.27 0.00 0.00 0.00 0.00 51.96 50.28 1jxf s ALA 13 Cb 0.00 -1.51 0.00 0.00 0.00 0.00 0.00 23.12 21.61 1jxf s ALA 13 CO 0.00 -1.61 1.58 -1.17 0.00 0.00 0.00 175.76 174.56 1jxf s LEU 14 N 1.78 3.23 0.26 0.00 0.20 -1.26 -2.72 118.68 120.17 1jxf s LEU 14 Ca 0.09 -0.03 -0.04 0.00 0.69 0.00 0.00 54.13 54.84 1jxf s LEU 14 Cb -0.17 -2.55 -0.02 0.00 -0.43 0.00 0.00 46.19 43.02 1jxf s LEU 14 CO -0.27 -2.12 0.33 0.68 -0.29 0.00 0.00 176.35 174.68 1jxf s VAL 15 N 7.47 0.00 -0.39 1.68 -7.23 -1.26 -4.83 120.40 115.84 1jxf s VAL 15 Ca 0.52 -1.74 -0.08 0.00 -1.81 0.00 0.00 61.98 58.87 1jxf s VAL 15 Cb -0.10 -2.45 0.07 0.00 0.56 0.00 0.00 36.38 34.45 1jxf s VAL 15 CO 0.18 0.00 0.20 -0.36 -0.31 0.00 0.00 175.10 174.81 1jxf s PHE 16 N -3.76 3.33 -0.03 2.82 0.08 -1.26 -2.33 117.98 116.82 1jxf s PHE 16 Ca 0.33 -1.56 -0.01 0.00 0.12 0.00 0.00 56.93 55.81 1jxf s PHE 16 Cb 0.03 -2.72 0.02 0.00 -0.57 0.00 0.00 43.02 39.78 1jxf s PHE 16 CO 0.15 -0.81 0.07 -1.21 -0.10 0.00 0.00 175.22 173.32 1jxf s GLU 17 N 1.39 0.03 0.15 0.44 2.02 -1.26 -1.87 118.70 119.61 1jxf s GLU 17 Ca 0.02 0.19 -0.30 0.00 0.02 0.00 0.00 54.97 54.90 1jxf s GLU 17 Cb -0.22 -0.12 -0.07 0.00 0.10 0.00 0.00 34.13 33.82 1jxf s GLU 17 CO 0.02 -0.11 1.13 -1.25 0.02 0.00 0.00 175.26 175.07 1jxf s PRO 18 N 0.70 4.55 0.61 0.39 0.04 -1.26 -1.83 135.00 138.20 1jxf s PRO 18 Ca -0.06 1.74 0.36 0.00 0.04 0.00 0.00 61.00 63.09 1jxf s PRO 18 Cb -0.08 -3.29 2.00 0.00 0.04 0.00 0.00 34.50 33.17 1jxf s PRO 18 CO -0.03 -0.01 2.26 1.03 0.04 0.00 0.00 177.00 180.29 1jxf h SER 19 N 5.51 0.00 -3.27 6.66 0.87 -1.65 -3.39 113.55 118.28 1jxf h SER 19 Ca -0.44 0.00 -0.37 0.00 -1.23 0.00 0.00 61.79 59.75 1jxf h SER 19 Cb 1.21 0.00 -0.39 0.00 -0.44 0.00 0.00 62.40 62.78 1jxf h SER 19 CO 0.74 0.02 -0.74 -0.89 -0.53 0.00 0.00 176.83 175.44 1jxf s THR 20 N -4.26 -0.12 0.12 2.23 2.01 -1.26 0.14 115.64 114.50 1jxf s THR 20 Ca -0.04 0.37 0.10 0.00 0.31 0.00 0.00 61.69 62.42 1jxf s THR 20 Cb 0.13 -0.20 -0.04 0.00 0.01 0.00 0.00 72.50 72.40 1jxf s THR 20 CO 0.49 0.13 -0.23 0.68 -0.69 0.00 0.00 174.62 175.01 1jxf s VAL 21 N 2.17 2.54 -0.05 3.82 -7.23 -1.17 -5.03 120.40 115.46 1jxf s VAL 21 Ca 0.05 -1.62 0.00 0.00 -1.81 0.00 0.00 61.98 58.60 1jxf s VAL 21 Cb -0.12 -2.14 0.03 0.00 0.56 0.00 0.00 36.38 34.70 1jxf s VAL 21 CO -0.04 0.11 -0.01 -0.89 -0.31 0.00 0.00 175.10 173.96 1jxf s THR 22 N -1.09 0.34 0.35 5.32 2.01 -1.26 -1.29 115.64 120.02 1jxf s THR 22 Ca 0.16 0.04 0.05 0.00 0.31 0.00 0.00 61.69 62.25 1jxf s THR 22 Cb -0.10 -0.43 -0.02 0.00 0.01 0.00 0.00 72.50 71.95 1jxf s THR 22 CO 0.08 0.20 0.35 0.27 -0.69 0.00 0.00 174.62 174.83 1jxf s ILE 23 N 1.28 0.00 1.01 1.82 -5.25 -0.97 -4.84 121.20 114.25 1jxf s ILE 23 Ca -0.06 -1.88 -0.17 0.00 -0.99 0.00 0.00 60.65 57.56 1jxf s ILE 23 Cb -0.13 -2.56 0.21 0.00 2.95 0.00 0.00 42.46 42.93 1jxf s ILE 23 CO -0.02 0.00 1.28 -0.54 -1.79 0.00 0.00 174.94 173.87 1jxf s LYS 24 N -3.24 0.31 -0.79 0.37 -0.14 -1.26 -1.18 119.74 113.80 1jxf s LYS 24 Ca 0.38 -0.32 -0.15 0.00 -1.36 0.00 0.00 55.97 54.52 1jxf s LYS 24 Cb 0.01 -1.80 0.19 0.00 -1.68 0.00 0.00 37.83 34.56 1jxf s LYS 24 CO 0.27 -2.65 0.77 0.00 -0.76 0.00 0.00 175.35 172.98 1jxf s ALA 25 N -3.70 3.92 0.00 5.17 0.00 -1.26 -3.92 121.76 121.97 1jxf s ALA 25 Ca 0.73 -3.11 0.00 0.00 0.00 0.00 0.00 51.96 49.58 1jxf s ALA 25 Cb -0.05 -3.55 0.00 0.00 0.00 0.00 0.00 23.12 19.52 1jxf s ALA 25 CO 0.53 -2.33 0.00 0.41 0.00 0.00 0.00 175.76 174.37 1jxf n GLY 26 N 4.36 0.73 3.78 0.00 0.00 -0.24 -4.80 105.19 109.03 1jxf n GLY 26 Ca 0.10 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.83 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 0.00 0.92 0.01 1.61 2.56 -1.25 -4.65 118.70 117.89 1jxf s GLU 27 Ca 0.00 0.20 0.08 0.00 0.00 0.00 0.00 54.97 55.25 1jxf s GLU 27 Cb 0.00 -1.82 -0.03 0.00 2.00 0.00 0.00 34.13 34.28 1jxf s GLU 27 CO 0.00 -2.33 -0.24 -2.00 -0.56 0.00 0.00 175.26 170.13 1jxf s GLU 28 N -5.35 2.04 -0.00 4.30 2.12 -1.26 -1.41 118.70 119.14 1jxf s GLU 28 Ca 0.65 -0.97 0.02 0.00 0.36 0.00 0.00 54.97 55.03 1jxf s GLU 28 Cb -0.13 -2.08 -0.03 0.00 0.26 0.00 0.00 34.13 32.14 1jxf s GLU 28 CO 0.53 0.55 -0.03 0.08 -0.54 0.00 0.00 175.26 175.86 1jxf s VAL 29 N -0.73 3.95 0.16 3.70 1.01 -0.90 -3.94 120.40 123.64 1jxf s VAL 29 Ca 0.11 -0.66 0.09 0.00 0.00 0.00 0.00 61.98 61.53 1jxf s VAL 29 Cb -0.10 -2.74 -0.04 0.00 0.00 0.00 0.00 36.38 33.50 1jxf s VAL 29 CO 0.01 0.39 -0.14 -0.75 0.00 0.00 0.00 175.10 174.61 1jxf s LYS 30 N -1.47 1.91 0.40 2.72 2.20 -0.69 -1.91 119.74 122.90 1jxf s LYS 30 Ca 0.18 -1.27 0.07 0.00 -0.36 0.00 0.00 55.97 54.59 1jxf s LYS 30 Cb -0.11 -2.11 -0.08 0.00 -1.51 0.00 0.00 37.83 34.02 1jxf s LYS 30 CO 0.09 0.45 0.00 -1.58 -0.36 0.00 0.00 175.35 173.95 1jxf s TRP 31 N -1.52 2.47 -0.05 4.03 0.51 -0.43 -1.30 118.94 122.65 1jxf s TRP 31 Ca 0.22 -0.68 0.00 0.00 -2.12 0.00 0.00 56.10 53.53 1jxf s TRP 31 Cb -0.09 -1.71 0.02 0.00 -0.81 0.00 0.00 33.47 30.88 1jxf s TRP 31 CO 0.13 0.43 -0.02 0.08 -0.51 0.00 0.00 176.95 177.06 1jxf s VAL 32 N -2.74 0.42 0.55 4.03 1.01 0.38 -3.44 120.40 120.60 1jxf s VAL 32 Ca 0.35 -0.01 -0.18 0.00 0.00 0.00 0.00 61.98 62.15 1jxf s VAL 32 Cb 0.09 -0.50 -0.06 0.00 0.00 0.00 0.00 36.38 35.91 1jxf s VAL 32 CO 0.18 0.22 1.05 0.21 0.00 0.00 0.00 175.10 176.76 1jxf s ASN 33 N 1.29 6.02 0.00 3.32 2.47 0.12 0.78 114.94 128.94 1jxf s ASN 33 Ca -0.05 1.88 0.00 0.00 0.42 0.00 0.00 52.86 55.11 1jxf s ASN 33 Cb -0.13 -2.55 0.00 0.00 -1.45 0.00 0.00 41.25 37.12 1jxf s ASN 33 CO -0.02 -1.00 0.00 -3.20 -3.72 0.00 0.00 177.10 169.16 1jxf n ASN 34 N -1.55 0.24 -4.75 -4.21 2.85 -1.25 -4.74 115.26 101.85 1jxf n ASN 34 Ca 0.09 0.00 -0.20 0.00 -0.11 0.00 0.00 54.58 54.36 1jxf n ASN 34 Cb 0.53 0.00 0.04 0.00 1.24 0.00 0.00 39.78 41.59 1jxf n ASN 34 CO 0.00 0.00 0.00 0.29 -2.11 0.00 0.00 177.26 175.44 1jxf n LYS 35 N 0.00 0.66 -2.65 1.20 4.76 -1.26 -4.73 118.16 116.14 1jxf n LYS 35 Ca 0.00 -3.06 -0.04 0.00 -2.87 0.00 0.00 58.31 52.34 1jxf n LYS 35 Cb 0.00 -0.04 0.01 0.00 -1.84 0.00 0.00 35.03 33.17 1jxf n LYS 35 CO 0.00 0.00 0.00 1.28 -1.37 0.00 0.00 177.40 177.31 1jxf n LEU 36 N 0.00 -2.25 -4.68 -0.35 4.32 -1.26 -4.95 117.00 107.82 1jxf n LEU 36 Ca 0.10 -0.09 -0.29 0.00 -0.02 0.00 0.00 56.01 55.70 1jxf n LEU 36 Cb 0.58 -0.94 0.16 0.00 -1.62 0.00 0.00 43.42 41.60 1jxf n LEU 36 CO 0.36 0.11 0.65 -0.44 -1.22 0.00 0.00 177.39 176.85 1jxf s SER 37 N -3.07 3.01 0.70 -1.43 0.01 -1.26 -4.59 113.70 107.07 1jxf s SER 37 Ca 0.09 1.49 -0.11 0.00 1.31 0.00 0.00 55.95 58.73 1jxf s SER 37 Cb -0.04 -2.16 0.01 0.00 0.21 0.00 0.00 66.02 64.04 1jxf s SER 37 CO 0.13 -2.93 1.06 -2.16 0.41 0.00 0.00 173.24 169.75 1jxf s PRO 38 N -4.87 2.92 -0.11 12.44 0.04 -1.26 -5.18 135.00 138.98 1jxf s PRO 38 Ca 0.64 0.95 -0.04 0.00 0.04 0.00 0.00 61.00 62.59 1jxf s PRO 38 Cb -0.19 -1.99 0.05 0.00 0.04 0.00 0.00 34.50 32.42 1jxf s PRO 38 CO 0.58 -1.11 0.23 -1.01 0.04 0.00 0.00 177.00 175.73 1jxf s HIS 39 N -3.05 -0.33 0.11 0.56 3.76 -1.26 -4.88 115.29 110.19 1jxf s HIS 39 Ca 0.58 0.82 0.01 0.00 -0.15 0.00 0.00 55.06 56.32 1jxf s HIS 39 Cb -0.14 -0.07 -0.04 0.00 1.11 0.00 0.00 32.58 33.44 1jxf s HIS 39 CO 0.55 -0.30 -0.03 0.54 -0.85 0.00 0.00 174.74 174.65 1jxf s ASN 40 N 2.04 0.95 -0.40 1.40 4.22 -1.26 -3.81 114.94 118.08 1jxf s ASN 40 Ca -0.02 -1.06 0.01 0.00 -2.14 0.00 0.00 52.86 49.66 1jxf s ASN 40 Cb -0.12 0.14 0.11 0.00 1.28 0.00 0.00 41.25 42.66 1jxf s ASN 40 CO -0.08 -0.54 0.15 -0.63 -2.04 0.00 0.00 177.10 173.96 1jxf s ILE 41 N -3.73 2.78 -0.19 0.54 1.01 -1.19 -4.44 121.20 115.98 1jxf s ILE 41 Ca 0.14 -2.34 -0.09 0.00 0.00 0.00 0.00 60.65 58.37 1jxf s ILE 41 Cb 0.06 -2.96 -0.05 0.00 0.01 0.00 0.00 42.46 39.52 1jxf s ILE 41 CO -0.03 -0.67 0.10 0.68 0.00 0.00 0.00 174.94 175.02 1jxf s VAL 42 N 0.86 5.14 -0.54 2.92 -7.23 -1.16 -0.72 120.40 119.67 1jxf s VAL 42 Ca 0.11 0.09 -0.17 0.00 -1.81 0.00 0.00 61.98 60.20 1jxf s VAL 42 Cb -0.21 -3.33 0.10 0.00 0.56 0.00 0.00 36.38 33.50 1jxf s VAL 42 CO -0.06 0.46 0.56 -0.36 -0.31 0.00 0.00 175.10 175.40 1jxf s PHE 43 N 0.28 3.14 -0.64 2.82 0.40 -1.26 -2.17 117.98 120.54 1jxf s PHE 43 Ca 0.06 -1.00 -0.27 0.00 -0.60 0.00 0.00 56.93 55.13 1jxf s PHE 43 Cb -0.12 -3.70 0.03 0.00 0.51 0.00 0.00 43.02 39.75 1jxf s PHE 43 CO -0.01 -1.06 1.18 0.00 0.70 0.00 0.00 175.22 176.03 1jxf s ALA 44 N 2.11 2.93 -0.99 5.36 0.00 0.35 -4.68 121.76 126.84 1jxf s ALA 44 Ca 0.08 -1.16 -0.26 0.00 0.00 0.00 0.00 51.96 50.62 1jxf s ALA 44 Cb -0.25 -4.08 -0.24 0.00 0.00 0.00 0.00 23.12 18.55 1jxf s ALA 44 CO 0.06 -2.88 2.54 0.00 0.00 0.00 0.00 175.76 175.47 1jxf n ALA 45 N 8.64 0.48 -3.64 0.00 0.00 -1.26 -4.12 120.51 120.61 1jxf n ALA 45 Ca 0.05 -0.40 -0.27 0.00 0.00 0.00 0.00 53.44 52.81 1jxf n ALA 45 Cb 0.49 -2.27 -0.10 0.00 0.00 0.00 0.00 19.45 17.56 1jxf n ALA 45 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.50 177.25 1jxf n ASP 46 N 9.21 2.30 0.00 0.00 8.00 -1.26 -4.75 116.55 130.05 1jxf n ASP 46 Ca 0.66 -3.06 0.00 0.00 0.71 0.00 0.00 54.79 53.09 1jxf n ASP 46 Cb 0.05 -0.69 0.00 0.00 -0.02 0.00 0.00 41.12 40.46 1jxf n ASP 46 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1jxf n GLY 47 N 1.83 1.43 3.50 0.44 0.00 -1.26 -4.60 105.19 106.53 1jxf n GLY 47 Ca 0.24 -0.33 -0.21 0.00 0.00 0.00 0.00 46.02 45.73 1jxf n GLY 47 CO 0.00 0.00 0.00 1.55 0.00 0.00 0.00 173.32 174.87 1jxf n VAL 48 N 0.00 0.00 -1.49 1.61 3.14 -1.25 -4.79 118.33 115.55 1jxf n VAL 48 Ca 0.00 -1.43 -0.29 0.00 -2.96 0.00 0.00 64.34 59.66 1jxf n VAL 48 Cb 0.00 -0.93 0.14 0.00 -1.06 0.00 0.00 33.84 31.99 1jxf n VAL 48 CO 0.00 0.00 0.00 -1.81 -6.46 0.00 0.00 176.83 168.56 1jxf s ASP 49 N -4.65 3.46 0.00 6.55 1.01 -1.26 -4.91 116.67 116.87 1jxf s ASP 49 Ca 0.60 1.02 0.00 0.00 0.71 0.00 0.00 52.55 54.87 1jxf s ASP 49 Cb -0.03 -1.61 0.00 0.00 1.01 0.00 0.00 42.92 42.28 1jxf s ASP 49 CO 0.39 -2.59 0.17 0.00 0.21 0.00 0.00 175.17 173.36 1jxf n ALA 50 N -3.80 -0.08 -0.35 5.23 0.00 -1.26 -2.02 120.51 118.23 1jxf n ALA 50 Ca 0.06 0.00 0.24 0.00 0.00 0.00 0.00 53.44 53.74 1jxf n ALA 50 Cb 0.59 0.00 0.50 0.00 0.00 0.00 0.00 19.45 20.53 1jxf n ALA 50 CO 0.00 0.00 0.00 -0.44 0.00 0.00 0.00 177.50 177.06 1jxf h ASP 51 N 0.00 0.48 0.90 0.00 5.19 -1.97 0.83 116.42 121.85 1jxf h ASP 51 Ca 0.00 0.12 -0.04 0.00 -0.62 0.00 0.00 57.03 56.49 1jxf h ASP 51 Cb 0.00 0.05 0.01 0.00 0.18 0.00 0.00 39.33 39.57 1jxf h ASP 51 CO 0.00 0.02 -0.47 0.74 -3.12 0.00 0.00 179.24 176.40 1jxf h THR 52 N 0.38 0.00 0.00 0.35 2.02 -1.96 -1.80 112.91 111.89 1jxf h THR 52 Ca 0.66 0.00 -0.00 0.00 0.77 0.00 0.00 66.41 67.84 1jxf h THR 52 Cb 1.63 0.00 -0.00 0.00 -1.74 0.00 0.00 68.15 68.04 1jxf h THR 52 CO -0.40 0.00 -0.01 0.00 0.37 0.00 0.00 175.52 175.47 1jxf h ALA 53 N -1.33 1.04 0.41 6.16 0.00 -0.39 -2.11 119.26 123.05 1jxf h ALA 53 Ca -0.12 -0.01 -0.02 0.00 0.00 0.00 0.00 54.91 54.76 1jxf h ALA 53 Cb 0.98 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.77 1jxf h ALA 53 CO 0.18 0.01 -0.20 0.00 0.00 0.00 0.00 179.25 179.25 1jxf h ALA 54 N 1.99 -0.55 -0.47 0.00 0.00 0.14 1.39 119.26 121.75 1jxf h ALA 54 Ca -0.00 -0.14 -0.08 0.00 0.00 0.00 0.00 54.91 54.69 1jxf h ALA 54 Cb 0.20 0.21 -0.02 0.00 0.00 0.00 0.00 17.79 18.18 1jxf h ALA 54 CO 0.00 -0.77 -0.01 -0.22 0.00 0.00 0.00 179.25 178.24 1jxf h LYS 55 N -0.63 0.80 0.00 0.00 3.64 -0.89 -0.58 116.57 118.92 1jxf h LYS 55 Ca -0.06 -0.22 0.00 0.00 -1.27 0.00 0.00 60.65 59.10 1jxf h LYS 55 Cb 0.46 -0.09 0.00 0.00 -0.41 0.00 0.00 32.23 32.20 1jxf h LYS 55 CO 0.09 0.81 0.00 1.28 -2.27 0.00 0.00 179.45 179.36 1jxf n LEU 56 N -4.21 0.00 -4.61 5.20 4.32 -0.84 -4.68 117.00 112.19 1jxf n LEU 56 Ca 0.02 0.36 -0.42 0.00 -0.02 0.00 0.00 56.01 55.95 1jxf n LEU 56 Cb 0.31 -0.36 -0.04 0.00 -1.62 0.00 0.00 43.42 41.71 1jxf n LEU 56 CO 0.42 -0.04 0.66 -0.44 -1.22 0.00 0.00 177.39 176.78 1jxf s SER 57 N -2.72 6.68 -0.67 -1.43 0.01 0.47 -4.53 113.70 111.52 1jxf s SER 57 Ca 0.21 0.63 -0.20 0.00 1.31 0.00 0.00 55.95 57.90 1jxf s SER 57 Cb 0.18 -2.43 0.09 0.00 0.21 0.00 0.00 66.02 64.07 1jxf s SER 57 CO 0.44 -0.72 0.87 -1.00 0.41 0.00 0.00 173.24 173.24 1jxf s HIS 58 N 3.17 2.88 -0.36 2.43 3.76 0.11 -4.82 115.29 122.45 1jxf s HIS 58 Ca 0.35 -0.84 0.08 0.00 -0.15 0.00 0.00 55.06 54.49 1jxf s HIS 58 Cb -0.13 -4.17 0.66 0.00 1.11 0.00 0.00 32.58 30.05 1jxf s HIS 58 CO 0.15 -1.48 1.77 1.63 -0.85 0.00 0.00 174.74 175.96 1jxf n LYS 59 N 6.95 2.77 -3.69 1.40 5.02 -1.26 -3.19 118.16 126.16 1jxf n LYS 59 Ca -0.03 -3.07 -0.36 0.00 -2.02 0.00 0.00 58.31 52.84 1jxf n LYS 59 Cb 0.45 -2.11 -0.07 0.00 -0.02 0.00 0.00 35.03 33.27 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 -1.47 2.12 0.07 0.72 0.00 -1.26 -5.07 107.32 102.44 1jxf s GLY 60 Ca 0.53 -0.60 -0.28 0.00 0.00 0.00 0.00 44.72 44.37 1jxf s GLY 60 CO 0.10 0.13 0.88 1.08 0.00 0.00 0.00 173.10 175.29 1jxf s LEU 61 N 0.10 4.47 -0.19 0.66 1.02 -1.26 -4.64 118.68 118.84 1jxf s LEU 61 Ca 0.12 1.63 -0.01 0.00 0.02 0.00 0.00 54.13 55.89 1jxf s LEU 61 Cb -0.12 -3.44 0.05 0.00 0.02 0.00 0.00 46.19 42.71 1jxf s LEU 61 CO 0.01 -0.05 -0.00 0.00 0.02 0.00 0.00 176.35 176.33 1jxf s ALA 62 N 0.06 1.28 -0.42 4.21 0.00 -1.25 -5.01 121.76 120.64 1jxf s ALA 62 Ca 0.44 -0.82 0.08 0.00 0.00 0.00 0.00 51.96 51.66 1jxf s ALA 62 Cb -0.22 -1.19 0.43 0.00 0.00 0.00 0.00 23.12 22.14 1jxf s ALA 62 CO 0.27 -1.04 1.06 1.19 0.00 0.00 0.00 175.76 177.23 1jxf n PHE 63 N 4.94 2.87 -3.92 0.00 3.72 -1.26 -4.34 117.46 119.47 1jxf n PHE 63 Ca -0.10 -3.09 -0.11 0.00 -0.05 0.00 0.00 57.45 54.11 1jxf n PHE 63 Cb 0.47 -0.17 -0.12 0.00 -0.94 0.00 0.00 39.48 38.71 1jxf n PHE 63 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 176.76 176.71 1jxf s ALA 64 N -3.42 0.03 -1.55 4.37 0.00 -1.26 -5.05 121.76 114.88 1jxf s ALA 64 Ca 0.43 -0.27 -0.10 0.00 0.00 0.00 0.00 51.96 52.02 1jxf s ALA 64 Cb 0.41 0.07 -0.03 0.00 0.00 0.00 0.00 23.12 23.56 1jxf s ALA 64 CO -0.13 -0.09 2.72 0.00 0.00 0.00 0.00 175.76 178.26 1jxf n ALA 65 N 2.31 7.04 0.00 0.00 0.00 -1.26 -3.37 120.51 125.23 1jxf n ALA 65 Ca -0.18 -3.70 0.00 0.00 0.00 0.00 0.00 53.44 49.56 1jxf n ALA 65 Cb 0.57 -3.31 0.00 0.00 0.00 0.00 0.00 19.45 16.71 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 3.39 0.00 3.31 0.00 0.00 -1.26 -5.10 105.19 105.53 1jxf n GLY 66 Ca 0.71 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 46.40 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 3.27 -0.06 1.61 0.41 -1.22 -5.01 118.70 117.71 1jxf s GLU 67 Ca 0.00 -0.74 0.02 0.00 -0.41 0.00 0.00 54.97 53.84 1jxf s GLU 67 Cb 0.00 -2.57 0.02 0.00 -1.78 0.00 0.00 34.13 29.80 1jxf s GLU 67 CO 0.00 0.14 -0.09 -1.12 -0.49 0.00 0.00 175.26 173.70 1jxf s SER 68 N 0.50 1.45 0.43 -0.19 0.01 -1.26 0.13 113.70 114.76 1jxf s SER 68 Ca -0.11 -0.23 0.05 0.00 1.31 0.00 0.00 55.95 56.97 1jxf s SER 68 Cb -0.16 -0.68 0.01 0.00 0.21 0.00 0.00 66.02 65.40 1jxf s SER 68 CO 0.05 -0.00 0.60 -0.36 0.41 0.00 0.00 173.24 173.93 1jxf s PHE 69 N 0.77 2.96 -0.01 2.43 0.08 -1.22 -4.83 117.98 118.16 1jxf s PHE 69 Ca -0.13 -0.19 -0.00 0.00 0.12 0.00 0.00 56.93 56.73 1jxf s PHE 69 Cb -0.15 -2.34 0.00 0.00 -0.57 0.00 0.00 43.02 39.96 1jxf s PHE 69 CO 0.02 -0.39 0.01 0.95 -0.10 0.00 0.00 175.22 175.71 1jxf s THR 70 N -2.41 -0.01 -0.03 0.64 -4.23 -1.26 -1.32 115.64 107.02 1jxf s THR 70 Ca 0.52 0.03 -0.00 0.00 -1.18 0.00 0.00 61.69 61.05 1jxf s THR 70 Cb -0.10 -0.03 0.03 0.00 1.34 0.00 0.00 72.50 73.74 1jxf s THR 70 CO 0.34 0.01 0.01 -0.55 -0.54 0.00 0.00 174.62 173.90 1jxf s SER 71 N 0.13 0.52 -0.07 3.99 0.15 -0.80 -4.99 113.70 112.63 1jxf s SER 71 Ca -0.01 -0.00 -0.30 0.00 0.70 0.00 0.00 55.95 56.34 1jxf s SER 71 Cb -0.02 -0.20 -0.03 0.00 -1.71 0.00 0.00 66.02 64.07 1jxf s SER 71 CO -0.00 -0.13 1.17 -0.89 1.20 0.00 0.00 173.24 174.59 1jxf s THR 72 N 1.24 4.34 -0.68 6.45 2.01 -1.26 -2.13 115.64 125.62 1jxf s THR 72 Ca -0.07 1.66 -0.00 0.00 0.31 0.00 0.00 61.69 63.59 1jxf s THR 72 Cb -0.13 -4.07 0.41 0.00 0.01 0.00 0.00 72.50 68.72 1jxf s THR 72 CO -0.02 -0.01 1.85 0.49 -0.69 0.00 0.00 174.62 176.24 1jxf n PHE 73 N 5.23 3.11 0.19 4.92 3.01 -0.50 -4.73 117.46 128.69 1jxf n PHE 73 Ca 0.11 -2.68 -0.08 0.00 1.01 0.00 0.00 57.45 55.81 1jxf n PHE 73 Cb 0.47 -1.10 -0.04 0.00 -0.01 0.00 0.00 39.48 38.80 1jxf n PHE 73 CO 0.00 0.00 0.00 1.15 1.01 0.00 0.00 176.76 178.92 1jxf h THR 74 N 1.67 0.00 -2.77 4.37 2.02 -1.83 -0.61 112.91 115.77 1jxf h THR 74 Ca 0.54 -0.10 -0.54 0.00 0.77 0.00 0.00 66.41 67.08 1jxf h THR 74 Cb 0.59 0.00 0.00 0.00 -1.74 0.00 0.00 68.15 67.01 1jxf h THR 74 CO 1.37 0.00 0.95 -0.70 0.37 0.00 0.00 175.52 177.51 1jxf s GLU 75 N -3.71 4.23 0.16 6.66 2.56 -1.26 -3.90 118.70 123.44 1jxf s GLU 75 Ca -0.07 2.13 -0.30 0.00 0.00 0.00 0.00 54.97 56.73 1jxf s GLU 75 Cb 0.01 -3.67 -0.07 0.00 2.00 0.00 0.00 34.13 32.39 1jxf s GLU 75 CO 0.22 -0.69 1.13 -1.25 -0.56 0.00 0.00 175.26 174.10 1jxf s PRO 76 N 2.86 4.56 0.00 4.30 0.04 -1.26 -4.91 135.00 140.58 1jxf s PRO 76 Ca 0.69 1.74 0.00 0.00 0.04 0.00 0.00 61.00 63.47 1jxf s PRO 76 Cb -0.35 -3.28 0.00 0.00 0.04 0.00 0.00 34.50 30.91 1jxf s PRO 76 CO 0.29 0.00 0.00 0.41 0.04 0.00 0.00 177.00 177.74 1jxf n GLY 77 N 2.23 -0.81 3.21 0.56 0.00 -1.25 -5.01 105.19 104.12 1jxf n GLY 77 Ca 0.04 -0.94 -0.34 0.00 0.00 0.00 0.00 46.02 44.77 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 -3.00 2.89 -0.55 2.61 2.01 -1.26 -2.39 115.64 115.95 1jxf s THR 78 Ca 0.00 -0.95 -0.08 0.00 0.31 0.00 0.00 61.69 60.97 1jxf s THR 78 Cb 0.00 -2.44 0.14 0.00 0.01 0.00 0.00 72.50 70.21 1jxf s THR 78 CO 0.00 0.25 0.42 -0.31 -0.69 0.00 0.00 174.62 174.28 1jxf s TYR 79 N 1.34 3.48 -0.43 4.92 2.02 -1.18 -3.77 117.35 123.74 1jxf s TYR 79 Ca 0.01 -2.11 -0.28 0.00 -0.37 0.00 0.00 57.07 54.32 1jxf s TYR 79 Cb -0.16 -3.46 0.03 0.00 -0.40 0.00 0.00 41.96 37.96 1jxf s TYR 79 CO -0.05 -0.96 1.09 0.99 -1.57 0.00 0.00 175.55 175.05 1jxf s THR 80 N 0.87 4.33 -0.05 -0.71 2.01 -1.26 -1.73 115.64 119.10 1jxf s THR 80 Ca 0.10 1.30 0.06 0.00 0.31 0.00 0.00 61.69 63.45 1jxf s THR 80 Cb -0.22 -4.53 -0.02 0.00 0.01 0.00 0.00 72.50 67.74 1jxf s THR 80 CO -0.03 -0.84 -0.22 -0.72 -0.69 0.00 0.00 174.62 172.12 1jxf s TYR 81 N 4.13 2.49 0.33 4.92 1.13 -0.92 -0.49 117.35 128.93 1jxf s TYR 81 Ca 0.46 -0.57 0.06 0.00 -1.41 0.00 0.00 57.07 55.61 1jxf s TYR 81 Cb -0.09 -1.60 -0.02 0.00 -1.10 0.00 0.00 41.96 39.14 1jxf s TYR 81 CO 0.26 -0.11 0.31 2.48 -2.51 0.00 0.00 175.55 175.98 1jxf n TYR 82 N 2.79 -0.90 -2.75 -3.49 0.18 -0.92 -0.29 117.16 111.77 1jxf n TYR 82 Ca -0.17 -2.68 -0.30 0.00 1.88 0.00 0.00 57.90 56.63 1jxf n TYR 82 Cb 0.52 0.33 -0.03 0.00 -0.38 0.00 0.00 39.34 39.79 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 1.05 -0.03 0.00 0.00 5.08 -1.95 -0.47 114.58 118.27 1jxf h GLU 84 Ca -0.47 0.00 -0.09 0.00 -1.00 0.00 0.00 59.36 57.80 1jxf h GLU 84 Cb 1.19 0.01 -0.01 0.00 0.50 0.00 0.00 28.75 30.43 1jxf h GLU 84 CO 0.63 0.39 -0.44 -1.00 -1.00 0.00 0.00 179.01 177.59 1jxf h PRO 85 N -0.99 0.00 -0.42 2.33 0.13 -1.95 -3.02 132.00 128.08 1jxf h PRO 85 Ca -0.00 0.00 -0.18 0.00 -0.87 0.00 0.00 66.00 64.95 1jxf h PRO 85 Cb 0.43 0.00 -0.11 0.00 0.13 0.00 0.00 31.00 31.45 1jxf h PRO 85 CO 0.00 0.44 0.03 0.72 -0.23 0.00 0.00 178.00 178.96 1jxf n HIS 86 N -3.42 1.32 -0.99 1.56 8.25 -1.26 -4.89 115.22 115.80 1jxf n HIS 86 Ca 0.01 -1.46 -0.43 0.00 -0.26 0.00 0.00 57.72 55.57 1jxf n HIS 86 Cb 0.60 -0.51 -0.08 0.00 1.12 0.00 0.00 29.99 31.12 1jxf n HIS 86 CO 0.00 0.00 0.00 -2.13 0.64 0.00 0.00 176.34 174.85 1jxf n ARG 87 N -0.97 1.04 0.00 -0.41 0.63 -0.18 -1.76 116.66 115.02 1jxf n ARG 87 Ca 0.34 -1.61 0.00 0.00 -0.92 0.00 0.00 57.85 55.66 1jxf n ARG 87 Cb 1.09 -2.84 0.00 0.00 0.45 0.00 0.00 32.46 31.16 1jxf n ARG 87 CO 0.00 0.00 0.00 0.41 -2.51 0.00 0.00 177.63 175.53 1jxf n GLY 88 N 4.73 1.04 1.34 5.14 0.00 -1.26 -5.01 105.19 111.17 1jxf n GLY 88 Ca 0.49 0.00 -0.07 0.00 0.00 0.00 0.00 46.02 46.44 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 4.48 0.00 4.61 0.00 -0.72 -4.87 120.51 124.00 1jxf n ALA 89 Ca 0.00 -3.06 0.00 0.00 0.00 0.00 0.00 53.44 50.38 1jxf n ALA 89 Cb 0.00 -0.86 0.00 0.00 0.00 0.00 0.00 19.45 18.59 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 -1.09 2.27 3.42 0.00 0.00 -1.26 -5.00 105.19 103.54 1jxf n GLY 90 Ca 0.37 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 46.03 1jxf n GLY 90 CO 0.00 0.00 0.00 -3.16 0.00 0.00 0.00 173.32 170.16 1jxf s MET 91 N -0.47 3.61 0.20 1.61 0.00 -1.26 -4.91 119.30 118.08 1jxf s MET 91 Ca 0.00 -0.50 -0.08 0.00 0.00 0.00 0.00 55.69 55.11 1jxf s MET 91 Cb 0.00 -3.25 -0.02 0.00 0.00 0.00 0.00 34.83 31.57 1jxf s MET 91 CO 0.00 -0.17 0.30 0.08 0.00 0.00 0.00 175.02 175.23 1jxf s VAL 92 N 1.52 0.03 0.04 5.16 1.01 -1.26 -4.40 120.40 122.50 1jxf s VAL 92 Ca 0.06 -1.56 0.04 0.00 0.00 0.00 0.00 61.98 60.52 1jxf s VAL 92 Cb -0.15 -2.12 -0.02 0.00 0.00 0.00 0.00 36.38 34.09 1jxf s VAL 92 CO 0.02 -0.14 -0.13 -0.83 0.00 0.00 0.00 175.10 174.02 1jxf s GLY 93 N -3.03 0.75 -0.30 4.51 0.00 0.61 -4.52 107.32 105.33 1jxf s GLY 93 Ca 0.24 -0.83 -0.03 0.00 0.00 0.00 0.00 44.72 44.11 1jxf s GLY 93 CO 0.06 -0.82 0.14 1.25 0.00 0.00 0.00 173.10 173.72 1jxf s LYS 94 N -1.26 0.32 0.53 2.90 2.20 0.12 -2.17 119.74 122.37 1jxf s LYS 94 Ca -0.00 -0.73 -0.16 0.00 -0.36 0.00 0.00 55.97 54.72 1jxf s LYS 94 Cb -0.08 -1.31 -0.07 0.00 -1.51 0.00 0.00 37.83 34.86 1jxf s LYS 94 CO 0.01 -1.04 1.00 0.08 -0.36 0.00 0.00 175.35 175.04 1jxf s VAL 95 N 1.88 4.44 -0.10 4.02 1.01 -0.70 -3.05 120.40 127.90 1jxf s VAL 95 Ca 0.10 1.17 -0.04 0.00 0.00 0.00 0.00 61.98 63.21 1jxf s VAL 95 Cb -0.17 -3.68 0.05 0.00 0.00 0.00 0.00 36.38 32.58 1jxf s VAL 95 CO -0.30 -0.67 0.19 -0.69 0.00 0.00 0.00 175.10 173.63 1jxf s VAL 96 N -2.61 -0.29 -0.05 2.92 1.01 -0.41 -3.08 120.40 117.89 1jxf s VAL 96 Ca 0.59 0.32 0.02 0.00 0.00 0.00 0.00 61.98 62.92 1jxf s VAL 96 Cb -0.11 -0.34 -0.03 0.00 0.00 0.00 0.00 36.38 35.90 1jxf s VAL 96 CO 0.32 0.13 -0.09 -0.69 0.00 0.00 0.00 175.10 174.77 1jxf s VAL 97 N 2.24 3.48 -2.59 2.92 1.01 -1.01 -2.29 120.40 124.17 1jxf s VAL 97 Ca 0.02 -0.62 0.27 0.00 0.00 0.00 0.00 61.98 61.65 1jxf s VAL 97 Cb -0.12 -2.42 0.49 0.00 0.00 0.00 0.00 36.38 34.32 1jxf s VAL 97 CO -0.07 0.56 1.66 -0.67 0.00 0.00 0.00 175.10 176.58