#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 2.45 -0.06 0.00 4.22 -1.26 -4.90 114.94 115.38 1jxf s ASN 2 Ca 0.00 -1.38 -0.30 0.00 -2.14 0.00 0.00 52.86 49.04 1jxf s ASN 2 Cb 0.00 -0.08 -0.03 0.00 1.28 0.00 0.00 41.25 42.42 1jxf s ASN 2 CO 0.00 -0.61 1.22 0.00 -2.04 0.00 0.00 177.10 175.67 1jxf s ALA 3 N -3.27 3.52 -0.30 3.54 0.00 -1.09 -4.97 121.76 119.19 1jxf s ALA 3 Ca 0.36 0.62 -0.14 0.00 0.00 0.00 0.00 51.96 52.80 1jxf s ALA 3 Cb 0.09 -3.53 -0.03 0.00 0.00 0.00 0.00 23.12 19.65 1jxf s ALA 3 CO 0.16 -0.81 0.33 0.99 0.00 0.00 0.00 175.76 176.42 1jxf s THR 4 N 2.35 5.21 0.08 0.00 2.01 -1.26 -1.72 115.64 122.31 1jxf s THR 4 Ca 0.56 0.30 0.01 0.00 0.31 0.00 0.00 61.69 62.87 1jxf s THR 4 Cb -0.25 -3.70 -0.04 0.00 0.01 0.00 0.00 72.50 68.52 1jxf s THR 4 CO 0.21 0.10 -0.06 -0.69 -0.69 0.00 0.00 174.62 173.49 1jxf s VAL 5 N 1.98 0.56 0.11 3.82 1.01 -0.41 -4.33 120.40 123.12 1jxf s VAL 5 Ca 0.12 -1.85 -0.00 0.00 0.00 0.00 0.00 61.98 60.25 1jxf s VAL 5 Cb -0.16 -1.57 -0.04 0.00 0.00 0.00 0.00 36.38 34.60 1jxf s VAL 5 CO 0.11 -0.88 0.00 -0.54 0.00 0.00 0.00 175.10 173.79 1jxf s LYS 6 N -3.72 0.84 -0.04 2.72 1.02 -1.16 -1.35 119.74 118.05 1jxf s LYS 6 Ca 0.09 -1.37 0.14 0.00 0.02 0.00 0.00 55.97 54.86 1jxf s LYS 6 Cb 0.05 0.08 -0.22 0.00 -0.52 0.00 0.00 37.83 37.23 1jxf s LYS 6 CO -0.06 -0.15 0.63 0.00 -0.92 0.00 0.00 175.35 174.84 1jxf n MET 7 N -0.04 0.64 -4.27 1.68 0.00 -1.12 -4.09 117.12 109.91 1jxf n MET 7 Ca -0.09 0.24 -0.23 0.00 0.00 0.00 0.00 57.70 57.62 1jxf n MET 7 Cb 0.62 -1.76 -0.07 0.00 0.00 0.00 0.00 33.22 32.01 1jxf n MET 7 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 175.97 176.38 1jxf n GLY 8 N 1.54 3.16 3.70 3.17 0.00 -1.25 -4.13 105.19 111.38 1jxf n GLY 8 Ca -0.17 -2.04 -0.33 0.00 0.00 0.00 0.00 46.02 43.48 1jxf n GLY 8 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1jxf s SER 9 N -3.37 5.21 -1.00 1.61 0.01 -1.07 -4.84 113.70 110.25 1jxf s SER 9 Ca 0.26 0.04 -0.07 0.00 1.31 0.00 0.00 55.95 57.48 1jxf s SER 9 Cb 0.01 -1.40 -0.11 0.00 0.21 0.00 0.00 66.02 64.74 1jxf s SER 9 CO 0.18 0.29 2.72 -0.67 0.41 0.00 0.00 173.24 176.17 1jxf n ASP 10 N 1.48 6.46 0.00 2.44 2.03 -1.26 -3.77 116.55 123.92 1jxf n ASP 10 Ca -0.15 -2.42 0.00 0.00 0.52 0.00 0.00 54.79 52.74 1jxf n ASP 10 Cb 0.53 -1.31 0.00 0.00 -0.72 0.00 0.00 41.12 39.61 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 3.54 0.00 0.00 1.67 2.88 -1.26 -5.07 113.62 115.38 1jxf n SER 11 Ca 0.57 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 58.11 1jxf n SER 11 Cb 0.33 0.16 0.00 0.00 -0.75 0.00 0.00 64.21 63.94 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 -0.38 0.00 2.94 0.46 0.00 -1.25 -5.12 105.19 101.85 1jxf n GLY 12 Ca 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 46.02 45.88 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 -0.36 -0.75 4.61 0.00 -1.26 -5.08 121.76 118.92 1jxf s ALA 13 Ca 0.00 0.76 -0.27 0.00 0.00 0.00 0.00 51.96 52.46 1jxf s ALA 13 Cb 0.00 -0.77 0.03 0.00 0.00 0.00 0.00 23.12 22.38 1jxf s ALA 13 CO 0.00 -0.44 1.30 -0.48 0.00 0.00 0.00 175.76 176.14 1jxf s LEU 14 N 1.92 3.18 0.18 0.00 0.05 -1.26 -2.60 118.68 120.15 1jxf s LEU 14 Ca -0.02 -0.48 -0.06 0.00 0.05 0.00 0.00 54.13 53.61 1jxf s LEU 14 Cb -0.12 -2.56 -0.02 0.00 -2.05 0.00 0.00 46.19 41.44 1jxf s LEU 14 CO -0.07 -1.84 0.24 0.68 -0.55 0.00 0.00 176.35 174.81 1jxf s VAL 15 N 5.78 0.05 -0.31 1.48 -7.23 -1.26 -4.83 120.40 114.08 1jxf s VAL 15 Ca 0.36 -1.62 -0.07 0.00 -1.81 0.00 0.00 61.98 58.84 1jxf s VAL 15 Cb -0.08 -2.08 0.01 0.00 0.56 0.00 0.00 36.38 34.80 1jxf s VAL 15 CO 0.14 -0.22 0.10 -0.36 -0.31 0.00 0.00 175.10 174.45 1jxf s PHE 16 N -4.03 3.17 -0.09 2.82 0.08 -1.26 -3.74 117.98 114.92 1jxf s PHE 16 Ca 0.24 -0.98 -0.04 0.00 0.12 0.00 0.00 56.93 56.27 1jxf s PHE 16 Cb 0.04 -2.28 0.04 0.00 -0.57 0.00 0.00 43.02 40.26 1jxf s PHE 16 CO 0.04 -0.58 0.21 -2.00 -0.10 0.00 0.00 175.22 172.79 1jxf s GLU 17 N 1.51 0.16 0.03 0.44 2.12 -1.26 -1.43 118.70 120.27 1jxf s GLU 17 Ca 0.02 0.48 -0.30 0.00 0.36 0.00 0.00 54.97 55.53 1jxf s GLU 17 Cb -0.18 -0.14 -0.05 0.00 0.26 0.00 0.00 34.13 34.02 1jxf s GLU 17 CO 0.03 -0.17 1.17 -1.25 -0.54 0.00 0.00 175.26 174.51 1jxf s PRO 18 N 1.28 4.43 0.30 4.30 0.04 -1.26 -2.98 135.00 141.11 1jxf s PRO 18 Ca -0.09 1.71 0.02 0.00 0.04 0.00 0.00 61.00 62.69 1jxf s PRO 18 Cb -0.11 -3.40 0.58 0.00 0.04 0.00 0.00 34.50 31.61 1jxf s PRO 18 CO -0.08 -0.27 1.87 0.66 0.04 0.00 0.00 177.00 179.22 1jxf h SER 19 N 6.93 0.89 -3.75 6.66 4.64 -1.55 -3.40 113.55 123.96 1jxf h SER 19 Ca -0.40 0.03 -0.62 0.00 -0.47 0.00 0.00 61.79 60.33 1jxf h SER 19 Cb 1.21 -0.15 -0.32 0.00 -0.31 0.00 0.00 62.40 62.83 1jxf h SER 19 CO 0.82 0.51 -0.86 -0.89 -0.87 0.00 0.00 176.83 175.53 1jxf s THR 20 N -5.90 1.74 0.06 2.95 2.01 -1.26 -0.36 115.64 114.88 1jxf s THR 20 Ca -0.11 -0.87 0.02 0.00 0.31 0.00 0.00 61.69 61.04 1jxf s THR 20 Cb 0.21 -1.49 -0.03 0.00 0.01 0.00 0.00 72.50 71.20 1jxf s THR 20 CO 0.80 0.49 -0.08 0.68 -0.69 0.00 0.00 174.62 175.83 1jxf s VAL 21 N 0.12 0.62 -0.28 3.82 -7.23 -1.14 -5.03 120.40 111.28 1jxf s VAL 21 Ca -0.08 -1.41 -0.02 0.00 -1.81 0.00 0.00 61.98 58.66 1jxf s VAL 21 Cb -0.14 -1.02 0.09 0.00 0.56 0.00 0.00 36.38 35.86 1jxf s VAL 21 CO 0.04 -0.56 0.09 -0.89 -0.31 0.00 0.00 175.10 173.48 1jxf s THR 22 N -2.20 0.64 0.54 5.32 2.01 -1.26 -2.40 115.64 118.28 1jxf s THR 22 Ca -0.02 -1.12 0.04 0.00 0.31 0.00 0.00 61.69 60.91 1jxf s THR 22 Cb -0.04 -1.42 0.04 0.00 0.01 0.00 0.00 72.50 71.09 1jxf s THR 22 CO -0.01 -0.59 0.35 2.30 -0.69 0.00 0.00 174.62 175.98 1jxf n ILE 23 N 4.96 0.00 -1.99 1.82 -5.35 -1.18 -5.05 119.36 112.56 1jxf n ILE 23 Ca -0.04 -2.19 -0.29 0.00 -0.27 0.00 0.00 62.75 59.95 1jxf n ILE 23 Cb 0.43 0.04 0.18 0.00 -1.74 0.00 0.00 39.64 38.56 1jxf n ILE 23 CO 0.00 0.00 0.00 -0.54 -1.76 0.00 0.00 176.55 174.25 1jxf s LYS 24 N -4.18 0.65 -0.88 6.28 1.02 -1.26 -3.03 119.74 118.35 1jxf s LYS 24 Ca 0.27 -0.50 -0.14 0.00 0.02 0.00 0.00 55.97 55.61 1jxf s LYS 24 Cb -0.02 -1.88 0.21 0.00 -0.52 0.00 0.00 37.83 35.62 1jxf s LYS 24 CO 0.17 -2.38 0.87 0.00 -0.92 0.00 0.00 175.35 173.09 1jxf s ALA 25 N -3.85 4.02 0.00 5.17 0.00 -1.26 -3.87 121.76 121.97 1jxf s ALA 25 Ca 0.74 -3.28 0.00 0.00 0.00 0.00 0.00 51.96 49.42 1jxf s ALA 25 Cb -0.04 -3.62 0.00 0.00 0.00 0.00 0.00 23.12 19.46 1jxf s ALA 25 CO 0.53 -2.40 0.00 0.41 0.00 0.00 0.00 175.76 174.29 1jxf n GLY 26 N 4.12 0.57 3.67 0.00 0.00 -0.63 -4.86 105.19 108.06 1jxf n GLY 26 Ca 0.17 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.89 1jxf n GLY 26 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11 1jxf n GLU 27 N 0.00 -2.20 -4.55 1.61 4.07 -1.25 -4.65 120.64 113.67 1jxf n GLU 27 Ca 0.00 -1.90 -0.25 0.00 -0.06 0.00 0.00 57.16 54.95 1jxf n GLU 27 Cb 0.00 -1.50 -0.10 0.00 -0.06 0.00 0.00 31.44 29.78 1jxf n GLU 27 CO 0.00 0.00 0.00 -1.21 -0.06 0.00 0.00 177.13 175.86 1jxf s GLU 28 N -5.69 1.84 0.07 5.31 8.01 -1.26 -1.29 118.70 125.69 1jxf s GLU 28 Ca 0.73 -2.06 0.05 0.00 0.01 0.00 0.00 54.97 53.70 1jxf s GLU 28 Cb -0.04 -1.15 -0.03 0.00 -4.31 0.00 0.00 34.13 28.59 1jxf s GLU 28 CO 0.53 -0.20 -0.15 0.08 0.01 0.00 0.00 175.26 175.54 1jxf s VAL 29 N -3.06 1.16 -0.02 2.63 1.01 -0.89 -2.66 120.40 118.58 1jxf s VAL 29 Ca 0.31 -1.28 0.07 0.00 0.00 0.00 0.00 61.98 61.07 1jxf s VAL 29 Cb 0.08 -1.10 -0.02 0.00 0.00 0.00 0.00 36.38 35.34 1jxf s VAL 29 CO 0.15 -0.18 -0.22 -0.75 0.00 0.00 0.00 175.10 174.11 1jxf s LYS 30 N -1.67 1.76 -0.19 2.72 2.20 -0.70 -1.83 119.74 122.04 1jxf s LYS 30 Ca -0.01 -0.77 0.01 0.00 -0.36 0.00 0.00 55.97 54.84 1jxf s LYS 30 Cb -0.10 -1.69 0.02 0.00 -1.51 0.00 0.00 37.83 34.55 1jxf s LYS 30 CO 0.02 0.46 -0.19 -1.58 -0.36 0.00 0.00 175.35 173.71 1jxf s TRP 31 N -0.49 2.81 0.13 4.03 0.51 -0.67 -1.29 118.94 123.97 1jxf s TRP 31 Ca 0.08 -1.62 -0.19 0.00 -2.12 0.00 0.00 56.10 52.25 1jxf s TRP 31 Cb -0.08 -1.93 -0.07 0.00 -0.81 0.00 0.00 33.47 30.57 1jxf s TRP 31 CO -0.01 -0.79 0.63 0.08 -0.51 0.00 0.00 176.95 176.35 1jxf s VAL 32 N 1.30 4.67 0.17 4.03 1.01 -0.46 -1.43 120.40 129.69 1jxf s VAL 32 Ca 0.05 1.23 -0.30 0.00 0.00 0.00 0.00 61.98 62.95 1jxf s VAL 32 Cb -0.13 -3.89 -0.07 0.00 0.00 0.00 0.00 36.38 32.28 1jxf s VAL 32 CO -0.12 0.41 1.04 0.21 0.00 0.00 0.00 175.10 176.64 1jxf s ASN 33 N -1.35 7.39 0.35 3.32 3.84 -1.25 -2.78 114.94 124.46 1jxf s ASN 33 Ca 0.35 1.99 0.05 0.00 0.21 0.00 0.00 52.86 55.46 1jxf s ASN 33 Cb -0.19 -2.60 -0.02 0.00 -0.55 0.00 0.00 41.25 37.89 1jxf s ASN 33 CO 0.21 -0.11 0.19 -3.20 -2.79 0.00 0.00 177.10 171.39 1jxf n ASN 34 N 2.29 0.42 -3.98 -4.21 2.85 -1.26 -4.66 115.26 106.71 1jxf n ASN 34 Ca 0.02 -3.04 -0.30 0.00 -0.11 0.00 0.00 54.58 51.14 1jxf n ASN 34 Cb 0.47 1.22 0.21 0.00 1.24 0.00 0.00 39.78 42.92 1jxf n ASN 34 CO 0.00 0.00 0.00 -1.59 -2.11 0.00 0.00 177.26 173.56 1jxf s LYS 35 N -3.38 -0.24 -0.08 1.20 -2.85 -1.26 -4.55 119.74 108.57 1jxf s LYS 35 Ca 0.27 -0.25 -0.00 0.00 -1.00 0.00 0.00 55.97 54.99 1jxf s LYS 35 Cb 0.01 -1.73 0.00 0.00 -2.06 0.00 0.00 37.83 34.06 1jxf s LYS 35 CO 0.19 -3.03 0.07 1.28 0.10 0.00 0.00 175.35 173.96 1jxf n LEU 36 N -4.24 -2.12 -4.93 2.77 4.77 -1.26 -4.66 117.00 107.34 1jxf n LEU 36 Ca 0.14 -0.04 -0.26 0.00 -0.03 0.00 0.00 56.01 55.83 1jxf n LEU 36 Cb 0.59 -0.67 0.01 0.00 -2.33 0.00 0.00 43.42 41.02 1jxf n LEU 36 CO 0.45 0.03 0.40 -0.94 -1.33 0.00 0.00 177.39 176.00 1jxf s SER 37 N -3.07 5.94 0.79 -1.43 1.04 -1.26 -4.39 113.70 111.33 1jxf s SER 37 Ca 0.01 0.64 -0.11 0.00 0.48 0.00 0.00 55.95 56.97 1jxf s SER 37 Cb -0.00 -1.87 0.07 0.00 0.10 0.00 0.00 66.02 64.32 1jxf s SER 37 CO 0.05 -0.73 1.10 -2.16 0.98 0.00 0.00 173.24 172.47 1jxf s PRO 38 N -4.72 2.11 -0.29 4.02 0.04 -1.26 -5.11 135.00 129.79 1jxf s PRO 38 Ca 0.49 0.66 -0.04 0.00 0.04 0.00 0.00 61.00 62.14 1jxf s PRO 38 Cb -0.10 -1.92 0.10 0.00 0.04 0.00 0.00 34.50 32.62 1jxf s PRO 38 CO 0.42 -1.61 0.13 -1.01 0.04 0.00 0.00 177.00 174.98 1jxf s HIS 39 N -3.15 0.35 0.80 0.56 3.76 -1.25 -4.93 115.29 111.43 1jxf s HIS 39 Ca 0.61 -0.90 -0.05 0.00 -0.15 0.00 0.00 55.06 54.56 1jxf s HIS 39 Cb -0.14 -0.92 0.16 0.00 1.11 0.00 0.00 32.58 32.79 1jxf s HIS 39 CO 0.54 -0.83 1.10 -0.80 -0.85 0.00 0.00 174.74 173.90 1jxf s ASN 40 N 2.08 3.92 -0.28 1.40 -0.87 -1.26 -4.07 114.94 115.86 1jxf s ASN 40 Ca 0.09 -0.22 -0.02 0.00 -1.57 0.00 0.00 52.86 51.14 1jxf s ASN 40 Cb -0.16 -0.03 0.12 0.00 -0.02 0.00 0.00 41.25 41.15 1jxf s ASN 40 CO -0.37 -2.17 0.22 -0.63 -2.57 0.00 0.00 177.10 171.59 1jxf s ILE 41 N -3.38 -0.26 -0.20 0.60 1.01 -1.03 -4.54 121.20 113.40 1jxf s ILE 41 Ca 0.69 -0.56 -0.02 0.00 0.00 0.00 0.00 60.65 60.76 1jxf s ILE 41 Cb -0.04 -0.95 -0.00 0.00 0.01 0.00 0.00 42.46 41.48 1jxf s ILE 41 CO 0.47 -0.55 -0.10 0.68 0.00 0.00 0.00 174.94 175.45 1jxf s VAL 42 N 2.25 2.96 -0.58 2.92 -7.23 -1.10 -1.12 120.40 118.50 1jxf s VAL 42 Ca 0.09 -0.64 -0.19 0.00 -1.81 0.00 0.00 61.98 59.43 1jxf s VAL 42 Cb -0.15 -2.31 0.10 0.00 0.56 0.00 0.00 36.38 34.58 1jxf s VAL 42 CO -0.32 0.47 0.70 -0.36 -0.31 0.00 0.00 175.10 175.27 1jxf s PHE 43 N 1.32 3.00 -0.53 2.82 0.08 -1.26 -1.99 117.98 121.42 1jxf s PHE 43 Ca 0.04 -0.90 -0.28 0.00 0.12 0.00 0.00 56.93 55.91 1jxf s PHE 43 Cb -0.14 -3.96 0.01 0.00 -0.57 0.00 0.00 43.02 38.37 1jxf s PHE 43 CO -0.05 -1.27 1.40 0.00 -0.10 0.00 0.00 175.22 175.20 1jxf s ALA 44 N 2.70 2.87 -0.80 5.36 0.00 0.13 -4.64 121.76 127.36 1jxf s ALA 44 Ca 0.12 -0.56 -0.24 0.00 0.00 0.00 0.00 51.96 51.28 1jxf s ALA 44 Cb -0.23 -4.06 -0.18 0.00 0.00 0.00 0.00 23.12 18.64 1jxf s ALA 44 CO 0.07 -2.80 2.45 0.00 0.00 0.00 0.00 175.76 175.48 1jxf n ALA 45 N 9.36 0.62 -3.49 0.00 0.00 -1.26 -3.72 120.51 122.01 1jxf n ALA 45 Ca 0.13 -0.82 -0.35 0.00 0.00 0.00 0.00 53.44 52.40 1jxf n ALA 45 Cb 0.49 -2.79 -0.06 0.00 0.00 0.00 0.00 19.45 17.09 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 12.85 4.45 0.00 0.00 8.00 -1.26 -4.57 116.55 136.02 1jxf n ASP 46 Ca 0.54 -3.25 0.00 0.00 0.71 0.00 0.00 54.79 52.78 1jxf n ASP 46 Cb 0.29 -0.99 0.00 0.00 -0.02 0.00 0.00 41.12 40.40 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 1.80 2.01 4.00 0.44 0.00 -1.26 -4.66 105.19 107.51 1jxf n GLY 47 Ca 0.24 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 46.05 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 -2.05 2.31 0.09 1.61 0.11 -1.26 -4.84 120.40 116.37 1jxf s VAL 48 Ca 0.00 -0.72 -0.30 0.00 -2.93 0.00 0.00 61.98 58.02 1jxf s VAL 48 Cb 0.00 -2.58 -0.06 0.00 -1.53 0.00 0.00 36.38 32.21 1jxf s VAL 48 CO 0.00 0.00 1.16 -1.81 -3.33 0.00 0.00 175.10 171.12 1jxf s ASP 49 N -4.63 7.14 0.20 3.54 1.01 -1.26 -4.85 116.67 117.82 1jxf s ASP 49 Ca 0.63 2.03 -0.10 0.00 0.71 0.00 0.00 52.55 55.81 1jxf s ASP 49 Cb -0.07 -2.59 0.25 0.00 1.01 0.00 0.00 42.92 41.53 1jxf s ASP 49 CO 0.41 -0.39 1.73 0.00 0.21 0.00 0.00 175.17 177.13 1jxf h ALA 50 N 6.30 0.71 -0.27 5.23 0.00 -1.97 -0.20 119.26 129.07 1jxf h ALA 50 Ca -0.42 0.09 0.06 0.00 0.00 0.00 0.00 54.91 54.64 1jxf h ALA 50 Cb 1.21 0.09 -0.08 0.00 0.00 0.00 0.00 17.79 19.02 1jxf h ALA 50 CO 0.78 -0.24 -0.33 -0.44 0.00 0.00 0.00 179.25 179.02 1jxf h ASP 51 N 0.34 -1.08 0.20 0.00 5.19 -1.99 0.28 116.42 119.37 1jxf h ASP 51 Ca 0.29 0.17 -0.01 0.00 -0.62 0.00 0.00 57.03 56.87 1jxf h ASP 51 Cb 0.37 0.48 -0.01 0.00 0.18 0.00 0.00 39.33 40.36 1jxf h ASP 51 CO -0.32 -0.34 -0.18 0.74 -3.12 0.00 0.00 179.24 176.01 1jxf h THR 52 N -0.33 0.00 -1.47 0.35 2.02 -1.67 -0.81 112.91 111.00 1jxf h THR 52 Ca 0.13 0.00 0.43 0.00 0.77 0.00 0.00 66.41 67.74 1jxf h THR 52 Cb 0.55 0.00 -0.06 0.00 -1.74 0.00 0.00 68.15 66.90 1jxf h THR 52 CO -0.45 0.00 1.18 0.00 0.37 0.00 0.00 175.52 176.62 1jxf h ALA 53 N -1.48 3.38 -0.15 6.16 0.00 -0.81 0.36 119.26 126.72 1jxf h ALA 53 Ca -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 54.91 54.83 1jxf h ALA 53 Cb 0.32 0.11 0.00 0.00 0.00 0.00 0.00 17.79 18.22 1jxf h ALA 53 CO -0.01 -1.94 0.00 0.00 0.00 0.00 0.00 179.25 177.30 1jxf n ALA 54 N -2.69 -0.43 0.03 0.00 0.00 0.97 0.18 120.51 118.57 1jxf n ALA 54 Ca 0.33 0.00 0.19 0.00 0.00 0.00 0.00 53.44 53.96 1jxf n ALA 54 Cb 1.63 0.00 0.69 0.00 0.00 0.00 0.00 19.45 21.77 1jxf n ALA 54 CO 0.00 0.00 0.00 0.87 0.00 0.00 0.00 177.50 178.37 1jxf h LYS 55 N 0.00 0.00 -0.03 0.00 1.57 -0.39 0.57 116.57 118.29 1jxf h LYS 55 Ca 0.00 0.00 -0.16 0.00 -1.87 0.00 0.00 60.65 58.62 1jxf h LYS 55 Cb 0.00 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 32.30 1jxf h LYS 55 CO 0.00 0.00 -0.69 -0.07 -0.57 0.00 0.00 179.45 178.12 1jxf h LEU 56 N 0.00 0.20 -9.92 2.94 3.38 -0.23 -3.44 115.31 108.23 1jxf h LEU 56 Ca 0.23 -0.13 -0.48 0.00 0.09 0.00 0.00 57.88 57.59 1jxf h LEU 56 Cb 0.92 -0.06 0.00 0.00 0.09 0.00 0.00 40.66 41.62 1jxf h LEU 56 CO -0.00 0.83 0.40 -0.94 0.09 0.00 0.00 178.44 178.81 1jxf s SER 57 N -6.89 7.01 -0.30 -0.43 1.04 0.48 -4.87 113.70 109.75 1jxf s SER 57 Ca -0.03 1.99 -0.03 0.00 0.48 0.00 0.00 55.95 58.37 1jxf s SER 57 Cb 0.12 -2.59 0.10 0.00 0.10 0.00 0.00 66.02 63.75 1jxf s SER 57 CO 0.80 -0.31 0.12 -1.38 0.98 0.00 0.00 173.24 173.46 1jxf s HIS 58 N -1.60 0.85 -0.98 5.02 -3.43 -0.27 -4.89 115.29 109.98 1jxf s HIS 58 Ca 0.54 -1.23 -0.07 0.00 -0.80 0.00 0.00 55.06 53.50 1jxf s HIS 58 Cb -0.22 -1.20 -0.03 0.00 -1.43 0.00 0.00 32.58 29.70 1jxf s HIS 58 CO 0.28 -0.85 2.88 1.63 -2.00 0.00 0.00 174.74 176.68 1jxf n LYS 59 N 5.03 3.40 -3.23 -0.38 5.02 -1.21 -2.47 118.16 124.32 1jxf n LYS 59 Ca -0.04 -2.39 -0.32 0.00 -2.02 0.00 0.00 58.31 53.55 1jxf n LYS 59 Cb 0.42 -2.46 -0.05 0.00 -0.02 0.00 0.00 35.03 32.91 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 1.22 2.22 0.05 0.72 0.00 -1.26 -4.92 107.32 105.34 1jxf s GLY 60 Ca 0.62 -0.18 -0.23 0.00 0.00 0.00 0.00 44.72 44.93 1jxf s GLY 60 CO -0.09 -0.01 0.70 1.08 0.00 0.00 0.00 173.10 174.78 1jxf s LEU 61 N -3.08 4.47 -0.31 0.66 2.01 -1.26 -4.18 118.68 116.98 1jxf s LEU 61 Ca 0.50 1.37 -0.06 0.00 0.01 0.00 0.00 54.13 55.95 1jxf s LEU 61 Cb -0.11 -3.12 0.03 0.00 0.01 0.00 0.00 46.19 43.00 1jxf s LEU 61 CO 0.22 0.09 0.07 0.00 1.01 0.00 0.00 176.35 177.74 1jxf s ALA 62 N -0.33 3.01 0.00 4.21 0.00 -1.26 -4.84 121.76 122.55 1jxf s ALA 62 Ca 0.35 -1.60 0.00 0.00 0.00 0.00 0.00 51.96 50.71 1jxf s ALA 62 Cb -0.20 -2.15 0.00 0.00 0.00 0.00 0.00 23.12 20.77 1jxf s ALA 62 CO 0.21 -1.11 0.00 1.19 0.00 0.00 0.00 175.76 176.05 1jxf n PHE 63 N 4.81 -0.01 -2.97 0.00 3.01 -1.26 -3.91 117.46 117.13 1jxf n PHE 63 Ca -0.14 0.00 -0.42 0.00 1.01 0.00 0.00 57.45 57.91 1jxf n PHE 63 Cb 0.46 0.32 -0.05 0.00 -0.01 0.00 0.00 39.48 40.20 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 -1.63 3.55 -0.39 4.37 0.00 -1.26 -4.99 121.76 121.40 1jxf s ALA 64 Ca 0.00 -0.42 -0.29 0.00 0.00 0.00 0.00 51.96 51.25 1jxf s ALA 64 Cb 0.00 -3.26 0.00 0.00 0.00 0.00 0.00 23.12 19.86 1jxf s ALA 64 CO 0.00 -1.13 1.54 0.00 0.00 0.00 0.00 175.76 176.17 1jxf s ALA 65 N 2.88 2.98 0.00 0.00 0.00 -1.26 -2.87 121.76 123.48 1jxf s ALA 65 Ca 0.31 -0.03 0.00 0.00 0.00 0.00 0.00 51.96 52.25 1jxf s ALA 65 Cb -0.14 -3.97 0.00 0.00 0.00 0.00 0.00 23.12 19.01 1jxf s ALA 65 CO 0.12 -2.49 0.00 0.41 0.00 0.00 0.00 175.76 173.80 1jxf n GLY 66 N 5.20 0.84 3.61 0.00 0.00 -1.26 -5.08 105.19 108.50 1jxf n GLY 66 Ca 0.19 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.78 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 3.92 0.18 1.61 0.41 -1.14 -4.86 118.70 118.82 1jxf s GLU 67 Ca 0.00 0.70 0.06 0.00 -0.41 0.00 0.00 54.97 55.33 1jxf s GLU 67 Cb 0.00 -3.77 -0.04 0.00 -1.78 0.00 0.00 34.13 28.54 1jxf s GLU 67 CO 0.00 -0.89 0.07 -1.12 -0.49 0.00 0.00 175.26 172.84 1jxf s SER 68 N 1.78 5.13 0.42 -0.19 0.01 -1.26 -3.88 113.70 115.71 1jxf s SER 68 Ca 0.39 -0.29 0.08 0.00 1.31 0.00 0.00 55.95 57.44 1jxf s SER 68 Cb -0.12 -1.22 -0.02 0.00 0.21 0.00 0.00 66.02 64.87 1jxf s SER 68 CO 0.17 0.07 0.36 -0.36 0.41 0.00 0.00 173.24 173.88 1jxf s PHE 69 N -1.81 2.70 0.02 2.43 0.08 -0.51 -4.91 117.98 115.98 1jxf s PHE 69 Ca 0.30 -0.50 -0.04 0.00 0.12 0.00 0.00 56.93 56.80 1jxf s PHE 69 Cb -0.09 -2.15 -0.01 0.00 -0.57 0.00 0.00 43.02 40.19 1jxf s PHE 69 CO 0.21 -0.09 0.07 0.99 -0.10 0.00 0.00 175.22 176.30 1jxf s THR 70 N -2.49 0.12 0.09 0.64 2.01 -1.26 -1.66 115.64 113.09 1jxf s THR 70 Ca 0.47 -0.98 -0.04 0.00 0.31 0.00 0.00 61.69 61.45 1jxf s THR 70 Cb -0.02 -0.65 -0.02 0.00 0.01 0.00 0.00 72.50 71.81 1jxf s THR 70 CO 0.27 -0.54 0.09 -0.94 -0.69 0.00 0.00 174.62 172.82 1jxf s SER 71 N -1.80 0.29 -0.29 3.53 1.04 -0.76 -4.96 113.70 110.74 1jxf s SER 71 Ca -0.10 -0.90 -0.01 0.00 0.48 0.00 0.00 55.95 55.42 1jxf s SER 71 Cb -0.05 0.29 0.05 0.00 0.10 0.00 0.00 66.02 66.41 1jxf s SER 71 CO -0.02 -0.70 -0.03 -0.89 0.98 0.00 0.00 173.24 172.58 1jxf s THR 72 N -3.93 2.83 -0.58 2.02 2.01 -1.26 -2.10 115.64 114.63 1jxf s THR 72 Ca 0.10 -1.40 -0.03 0.00 0.31 0.00 0.00 61.69 60.67 1jxf s THR 72 Cb 0.06 -2.61 0.16 0.00 0.01 0.00 0.00 72.50 70.12 1jxf s THR 72 CO -0.07 -0.06 2.51 0.49 -0.69 0.00 0.00 174.62 176.79 1jxf n PHE 73 N 4.59 2.07 0.13 4.92 3.01 -0.41 -4.60 117.46 127.17 1jxf n PHE 73 Ca -0.14 -2.08 -0.11 0.00 1.01 0.00 0.00 57.45 56.14 1jxf n PHE 73 Cb 0.43 -1.31 -0.07 0.00 -0.01 0.00 0.00 39.48 38.52 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 1.97 0.58 -2.88 4.37 2.02 -1.83 -1.67 112.91 115.49 1jxf h THR 74 Ca 0.45 -0.82 -0.55 0.00 0.77 0.00 0.00 66.41 66.26 1jxf h THR 74 Cb 0.49 0.93 -0.01 0.00 -1.74 0.00 0.00 68.15 67.82 1jxf h THR 74 CO 1.07 0.13 0.88 -1.61 0.37 0.00 0.00 175.52 176.36 1jxf s GLU 75 N -3.82 4.26 0.01 6.66 8.01 -1.26 -4.02 118.70 128.54 1jxf s GLU 75 Ca -0.12 1.91 -0.30 0.00 0.01 0.00 0.00 54.97 56.46 1jxf s GLU 75 Cb 0.01 -3.68 -0.05 0.00 -4.31 0.00 0.00 34.13 26.10 1jxf s GLU 75 CO 0.44 -0.64 1.19 -1.25 0.01 0.00 0.00 175.26 175.01 1jxf s PRO 76 N 2.90 4.41 0.00 0.39 0.04 -1.26 -4.90 135.00 136.58 1jxf s PRO 76 Ca 0.63 1.71 0.00 0.00 0.04 0.00 0.00 61.00 63.38 1jxf s PRO 76 Cb -0.29 -3.44 0.00 0.00 0.04 0.00 0.00 34.50 30.81 1jxf s PRO 76 CO 0.24 -0.32 0.00 0.41 0.04 0.00 0.00 177.00 177.37 1jxf n GLY 77 N 3.26 1.29 2.53 0.56 0.00 -1.24 -5.01 105.19 106.58 1jxf n GLY 77 Ca 0.10 -0.31 -0.29 0.00 0.00 0.00 0.00 46.02 45.51 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 -1.10 0.33 -0.03 2.61 2.01 -1.26 -2.44 115.64 115.76 1jxf s THR 78 Ca 0.00 -1.64 -0.18 0.00 0.31 0.00 0.00 61.69 60.18 1jxf s THR 78 Cb 0.00 -1.25 -0.05 0.00 0.01 0.00 0.00 72.50 71.20 1jxf s THR 78 CO 0.00 -0.91 0.51 -0.31 -0.69 0.00 0.00 174.62 173.22 1jxf s TYR 79 N 1.19 3.66 -0.27 4.92 2.02 -1.07 -4.00 117.35 123.80 1jxf s TYR 79 Ca 0.16 1.07 0.02 0.00 -0.37 0.00 0.00 57.07 57.94 1jxf s TYR 79 Cb -0.22 -2.50 0.06 0.00 -0.40 0.00 0.00 41.96 38.90 1jxf s TYR 79 CO -0.08 0.40 -0.07 0.99 -1.57 0.00 0.00 175.55 175.22 1jxf s THR 80 N -0.29 2.40 -0.09 -0.71 2.01 -1.24 -0.32 115.64 117.39 1jxf s THR 80 Ca 0.27 -1.59 -0.01 0.00 0.31 0.00 0.00 61.69 60.67 1jxf s THR 80 Cb -0.17 -2.42 -0.03 0.00 0.01 0.00 0.00 72.50 69.89 1jxf s THR 80 CO 0.14 -0.07 -0.04 -0.72 -0.69 0.00 0.00 174.62 173.25 1jxf s TYR 81 N 1.14 3.04 0.34 4.92 1.13 0.12 0.17 117.35 128.21 1jxf s TYR 81 Ca -0.07 0.02 0.02 0.00 -1.41 0.00 0.00 57.07 55.63 1jxf s TYR 81 Cb -0.20 -1.79 -0.01 0.00 -1.10 0.00 0.00 41.96 38.86 1jxf s TYR 81 CO -0.04 0.31 0.40 2.48 -2.51 0.00 0.00 175.55 176.19 1jxf n TYR 82 N 2.45 -1.18 -2.70 -3.49 0.18 -0.84 0.10 117.16 111.68 1jxf n TYR 82 Ca -0.18 -2.54 -0.41 0.00 1.88 0.00 0.00 57.90 56.65 1jxf n TYR 82 Cb 0.53 0.44 -0.05 0.00 -0.38 0.00 0.00 39.34 39.89 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 5.01 -0.26 -0.05 0.00 4.81 -1.94 0.44 114.58 122.59 1jxf h GLU 84 Ca -0.44 0.02 -0.19 0.00 -0.13 0.00 0.00 59.36 58.61 1jxf h GLU 84 Cb 1.21 0.06 0.01 0.00 0.63 0.00 0.00 28.75 30.66 1jxf h GLU 84 CO 0.70 0.02 -0.73 -1.00 -0.73 0.00 0.00 179.01 177.27 1jxf h PRO 85 N -0.52 0.58 -1.89 0.92 0.13 -1.94 -3.27 132.00 126.01 1jxf h PRO 85 Ca -0.03 -0.56 -0.76 0.00 -0.87 0.00 0.00 66.00 63.79 1jxf h PRO 85 Cb 0.39 0.14 -0.28 0.00 0.13 0.00 0.00 31.00 31.39 1jxf h PRO 85 CO 0.04 1.18 1.01 0.72 -0.23 0.00 0.00 178.00 180.72 1jxf n HIS 86 N -4.08 3.01 -0.10 1.56 8.25 -1.24 -4.66 115.22 117.98 1jxf n HIS 86 Ca -0.10 -2.41 -0.10 0.00 -0.26 0.00 0.00 57.72 54.86 1jxf n HIS 86 Cb 0.73 -1.19 -0.03 0.00 1.12 0.00 0.00 29.99 30.62 1jxf n HIS 86 CO 0.00 0.00 0.00 -0.09 0.64 0.00 0.00 176.34 176.89 1jxf h ARG 87 N 2.89 0.46 -1.83 -0.41 1.12 -0.96 -3.14 114.38 112.51 1jxf h ARG 87 Ca 0.57 -0.10 -0.70 0.00 -1.11 0.00 0.00 59.98 58.64 1jxf h ARG 87 Cb 0.12 -0.07 -0.33 0.00 -0.01 0.00 0.00 29.97 29.68 1jxf h ARG 87 CO 1.44 0.51 0.33 0.41 -3.11 0.00 0.00 179.97 179.55 1jxf n GLY 88 N -0.62 5.73 2.57 2.80 0.00 -1.26 -4.57 105.19 109.84 1jxf n GLY 88 Ca -0.02 -2.60 -0.20 0.00 0.00 0.00 0.00 46.02 43.20 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 -0.50 3.97 -4.33 4.61 0.00 -1.19 -4.93 120.51 118.15 1jxf n ALA 89 Ca 0.47 -3.84 -0.37 0.00 0.00 0.00 0.00 53.44 49.71 1jxf n ALA 89 Cb 0.40 -0.77 -0.06 0.00 0.00 0.00 0.00 19.45 19.03 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 -0.18 -0.35 2.56 0.00 0.00 -1.26 -4.90 105.19 101.05 1jxf n GLY 90 Ca 0.25 0.12 -0.29 0.00 0.00 0.00 0.00 46.02 46.10 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 -7.08 0.32 0.20 1.61 0.00 -1.26 -4.78 119.30 108.31 1jxf s MET 91 Ca 0.57 -0.72 -0.08 0.00 0.00 0.00 0.00 55.69 55.46 1jxf s MET 91 Cb -0.32 -1.30 -0.02 0.00 0.00 0.00 0.00 34.83 33.20 1jxf s MET 91 CO 0.97 -1.04 0.30 0.08 0.00 0.00 0.00 175.02 175.33 1jxf s VAL 92 N 1.88 0.03 -0.06 10.11 1.01 -1.26 -3.65 120.40 128.46 1jxf s VAL 92 Ca 0.10 -1.59 -0.02 0.00 0.00 0.00 0.00 61.98 60.47 1jxf s VAL 92 Cb -0.17 -2.16 0.04 0.00 0.00 0.00 0.00 36.38 34.08 1jxf s VAL 92 CO -0.30 -0.12 0.11 -0.83 0.00 0.00 0.00 175.10 173.96 1jxf s GLY 93 N -3.04 0.09 -0.26 4.51 0.00 0.29 -4.55 107.32 104.35 1jxf s GLY 93 Ca 0.25 0.44 -0.08 0.00 0.00 0.00 0.00 44.72 45.33 1jxf s GLY 93 CO 0.07 1.27 0.09 0.54 0.00 0.00 0.00 173.10 175.07 1jxf s LYS 94 N 1.79 3.68 -0.09 2.90 1.02 0.51 -0.70 119.74 128.86 1jxf s LYS 94 Ca -0.01 -0.46 -0.02 0.00 0.02 0.00 0.00 55.97 55.50 1jxf s LYS 94 Cb -0.12 -3.38 -0.03 0.00 -0.52 0.00 0.00 37.83 33.77 1jxf s LYS 94 CO -0.05 -0.20 -0.01 0.08 -0.92 0.00 0.00 175.35 174.25 1jxf s VAL 95 N 1.64 4.17 -0.19 3.17 1.01 0.56 -2.89 120.40 127.88 1jxf s VAL 95 Ca 0.06 -0.30 -0.01 0.00 0.00 0.00 0.00 61.98 61.74 1jxf s VAL 95 Cb -0.15 -2.75 0.05 0.00 0.00 0.00 0.00 36.38 33.53 1jxf s VAL 95 CO 0.05 0.59 -0.01 -0.69 0.00 0.00 0.00 175.10 175.04 1jxf s VAL 96 N -0.73 0.90 -0.11 2.92 1.01 -1.01 -2.60 120.40 120.78 1jxf s VAL 96 Ca 0.11 -0.68 -0.05 0.00 0.00 0.00 0.00 61.98 61.37 1jxf s VAL 96 Cb -0.12 -1.24 -0.04 0.00 0.00 0.00 0.00 36.38 34.99 1jxf s VAL 96 CO 0.02 -0.06 0.07 -0.69 0.00 0.00 0.00 175.10 174.44 1jxf s VAL 97 N 1.70 4.86 -1.81 2.92 1.01 -1.02 -3.12 120.40 124.93 1jxf s VAL 97 Ca -0.01 -0.04 0.14 0.00 0.00 0.00 0.00 61.98 62.08 1jxf s VAL 97 Cb -0.17 -3.09 0.11 0.00 0.00 0.00 0.00 36.38 33.24 1jxf s VAL 97 CO -0.07 0.59 0.96 0.47 0.00 0.00 0.00 175.10 177.05