#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 -0.23 0.00 0.01 -1.26 -4.80 114.94 110.10 1jxf s ASN 2 Ca 0.00 -1.68 -0.24 0.00 -0.71 0.00 0.00 52.86 50.23 1jxf s ASN 2 Cb 0.00 0.60 -0.01 0.00 0.41 0.00 0.00 41.25 42.25 1jxf s ASN 2 CO 0.00 -1.15 0.81 0.00 -1.51 0.00 0.00 177.10 175.25 1jxf s ALA 3 N -3.28 3.62 -0.04 0.60 0.00 -1.20 -4.86 121.76 116.60 1jxf s ALA 3 Ca 0.37 -0.13 -0.18 0.00 0.00 0.00 0.00 51.96 52.03 1jxf s ALA 3 Cb 0.01 -3.24 -0.05 0.00 0.00 0.00 0.00 23.12 19.84 1jxf s ALA 3 CO 0.25 -0.85 0.48 0.99 0.00 0.00 0.00 175.76 176.63 1jxf s THR 4 N 2.65 5.05 -0.21 0.00 2.01 -1.26 -0.30 115.64 123.58 1jxf s THR 4 Ca 0.35 0.98 -0.04 0.00 0.31 0.00 0.00 61.69 63.29 1jxf s THR 4 Cb -0.16 -3.81 0.09 0.00 0.01 0.00 0.00 72.50 68.64 1jxf s THR 4 CO 0.08 0.44 0.21 -0.69 -0.69 0.00 0.00 174.62 173.97 1jxf s VAL 5 N -0.21 -0.29 0.25 3.82 1.01 -0.76 -4.52 120.40 119.70 1jxf s VAL 5 Ca 0.26 -0.17 -0.29 0.00 0.00 0.00 0.00 61.98 61.79 1jxf s VAL 5 Cb -0.16 -0.70 -0.09 0.00 0.00 0.00 0.00 36.38 35.43 1jxf s VAL 5 CO 0.13 -0.25 0.92 -1.59 0.00 0.00 0.00 175.10 174.31 1jxf s LYS 6 N 2.30 4.77 -0.20 2.72 -2.85 -1.05 -2.87 119.74 122.55 1jxf s LYS 6 Ca 0.07 1.42 0.02 0.00 -1.00 0.00 0.00 55.97 56.48 1jxf s LYS 6 Cb -0.16 -3.17 0.33 0.00 -2.06 0.00 0.00 37.83 32.77 1jxf s LYS 6 CO -0.14 0.47 1.40 -1.33 0.10 0.00 0.00 175.35 175.85 1jxf n MET 7 N 1.29 1.72 0.00 1.78 2.81 -0.93 -3.28 117.12 120.50 1jxf n MET 7 Ca -0.01 -1.44 0.00 0.00 -1.81 0.00 0.00 57.70 54.44 1jxf n MET 7 Cb 0.48 -1.59 0.00 0.00 -0.71 0.00 0.00 33.22 31.40 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 -0.23 2.10 3.44 3.03 0.00 -1.13 -4.49 105.19 107.92 1jxf n GLY 8 Ca 0.27 -0.05 -0.14 0.00 0.00 0.00 0.00 46.02 46.10 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 2.00 -0.55 -1.02 1.61 0.01 -1.08 -4.20 113.70 110.47 1jxf s SER 9 Ca 0.00 0.97 -0.07 0.00 1.31 0.00 0.00 55.95 58.16 1jxf s SER 9 Cb 0.00 0.98 -0.08 0.00 0.21 0.00 0.00 66.02 67.13 1jxf s SER 9 CO 0.00 -0.26 2.48 -0.67 0.41 0.00 0.00 173.24 175.19 1jxf n ASP 10 N 2.42 6.02 0.00 2.44 2.03 -1.26 -3.58 116.55 124.63 1jxf n ASP 10 Ca -0.15 -2.39 0.00 0.00 0.52 0.00 0.00 54.79 52.78 1jxf n ASP 10 Cb 0.56 -1.24 0.00 0.00 -0.72 0.00 0.00 41.12 39.73 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 3.79 0.00 0.00 1.67 2.88 -1.26 -5.07 113.62 115.63 1jxf n SER 11 Ca 0.54 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 58.08 1jxf n SER 11 Cb 0.24 0.32 0.00 0.00 -0.75 0.00 0.00 64.21 64.01 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 -0.53 0.00 2.98 0.46 0.00 -1.23 -5.14 105.19 101.73 1jxf n GLY 12 Ca 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 45.89 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 -0.41 -0.73 4.61 0.00 -1.26 -5.07 121.76 118.89 1jxf s ALA 13 Ca 0.00 0.84 -0.27 0.00 0.00 0.00 0.00 51.96 52.53 1jxf s ALA 13 Cb 0.00 -0.59 0.03 0.00 0.00 0.00 0.00 23.12 22.56 1jxf s ALA 13 CO 0.00 -0.23 1.24 -0.48 0.00 0.00 0.00 175.76 176.30 1jxf s LEU 14 N 1.35 3.29 -0.07 0.00 2.34 -1.26 -2.62 118.68 121.71 1jxf s LEU 14 Ca -0.08 -0.50 -0.06 0.00 0.06 0.00 0.00 54.13 53.55 1jxf s LEU 14 Cb -0.11 -2.56 0.02 0.00 -0.56 0.00 0.00 46.19 42.98 1jxf s LEU 14 CO -0.07 -1.79 0.18 0.68 -1.06 0.00 0.00 176.35 174.29 1jxf s VAL 15 N 5.55 -0.00 -0.42 1.48 -7.23 -1.26 -4.73 120.40 113.78 1jxf s VAL 15 Ca 0.34 0.02 -0.27 0.00 -1.81 0.00 0.00 61.98 60.26 1jxf s VAL 15 Cb -0.09 -0.27 0.02 0.00 0.56 0.00 0.00 36.38 36.61 1jxf s VAL 15 CO 0.15 0.01 1.00 -0.36 -0.31 0.00 0.00 175.10 175.58 1jxf s PHE 16 N 0.21 2.98 -0.07 2.82 0.08 -1.26 -2.83 117.98 119.91 1jxf s PHE 16 Ca -0.01 0.70 -0.04 0.00 0.12 0.00 0.00 56.93 57.70 1jxf s PHE 16 Cb -0.02 -3.94 0.04 0.00 -0.57 0.00 0.00 43.02 38.52 1jxf s PHE 16 CO -0.01 -1.01 0.16 -2.00 -0.10 0.00 0.00 175.22 172.27 1jxf s GLU 17 N 3.82 0.13 0.10 0.44 2.12 -1.21 -1.75 118.70 122.35 1jxf s GLU 17 Ca 0.41 0.37 -0.30 0.00 0.36 0.00 0.00 54.97 55.81 1jxf s GLU 17 Cb -0.10 -0.12 -0.06 0.00 0.26 0.00 0.00 34.13 34.10 1jxf s GLU 17 CO 0.24 -0.14 1.15 -1.25 -0.54 0.00 0.00 175.26 174.72 1jxf s PRO 18 N 0.99 4.49 0.37 4.30 0.04 -1.26 -2.53 135.00 141.40 1jxf s PRO 18 Ca -0.07 1.73 0.09 0.00 0.04 0.00 0.00 61.00 62.79 1jxf s PRO 18 Cb -0.09 -3.33 0.84 0.00 0.04 0.00 0.00 34.50 31.96 1jxf s PRO 18 CO -0.05 -0.13 1.92 0.66 0.04 0.00 0.00 177.00 179.44 1jxf h SER 19 N 6.19 0.60 -3.31 6.66 4.64 -1.65 -3.39 113.55 123.29 1jxf h SER 19 Ca -0.43 0.02 -0.63 0.00 -0.47 0.00 0.00 61.79 60.29 1jxf h SER 19 Cb 1.21 -0.10 -0.34 0.00 -0.31 0.00 0.00 62.40 62.87 1jxf h SER 19 CO 0.78 0.34 -0.86 -0.89 -0.87 0.00 0.00 176.83 175.33 1jxf s THR 20 N -5.62 1.76 0.01 2.95 2.01 -1.26 0.42 115.64 115.91 1jxf s THR 20 Ca -0.09 -0.82 0.03 0.00 0.31 0.00 0.00 61.69 61.11 1jxf s THR 20 Cb 0.21 -1.55 -0.01 0.00 0.01 0.00 0.00 72.50 71.15 1jxf s THR 20 CO 0.78 0.49 -0.09 0.68 -0.69 0.00 0.00 174.62 175.79 1jxf s VAL 21 N 0.63 0.66 -0.21 3.82 -7.23 -1.20 -5.04 120.40 111.83 1jxf s VAL 21 Ca -0.13 -0.63 -0.01 0.00 -1.81 0.00 0.00 61.98 59.40 1jxf s VAL 21 Cb -0.16 -0.61 0.06 0.00 0.56 0.00 0.00 36.38 36.22 1jxf s VAL 21 CO 0.04 -0.00 -0.03 -0.89 -0.31 0.00 0.00 175.10 173.91 1jxf s THR 22 N -0.60 1.14 0.52 5.32 2.01 -1.26 -1.72 115.64 121.06 1jxf s THR 22 Ca -0.01 -0.91 0.02 0.00 0.31 0.00 0.00 61.69 61.10 1jxf s THR 22 Cb -0.05 -1.47 0.02 0.00 0.01 0.00 0.00 72.50 71.01 1jxf s THR 22 CO 0.00 -0.09 0.15 2.30 -0.69 0.00 0.00 174.62 176.29 1jxf n ILE 23 N 4.82 0.00 -1.49 1.82 -5.35 -1.13 -4.98 119.36 113.06 1jxf n ILE 23 Ca -0.11 -2.28 -0.29 0.00 -0.27 0.00 0.00 62.75 59.79 1jxf n ILE 23 Cb 0.46 0.28 0.17 0.00 -1.74 0.00 0.00 39.64 38.81 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 -3.96 0.46 -0.47 6.28 1.02 -1.26 -0.43 119.74 121.37 1jxf s LYS 24 Ca 0.11 0.08 -0.16 0.00 0.02 0.00 0.00 55.97 56.03 1jxf s LYS 24 Cb -0.01 -1.78 0.07 0.00 -0.52 0.00 0.00 37.83 35.59 1jxf s LYS 24 CO 0.07 -2.62 0.42 0.00 -0.92 0.00 0.00 175.35 172.30 1jxf s ALA 25 N -3.32 3.54 0.00 5.17 0.00 -1.23 -3.83 121.76 122.09 1jxf s ALA 25 Ca 0.67 -2.05 0.00 0.00 0.00 0.00 0.00 51.96 50.58 1jxf s ALA 25 Cb -0.12 -3.10 0.00 0.00 0.00 0.00 0.00 23.12 19.91 1jxf s ALA 25 CO 0.54 -1.75 0.00 0.41 0.00 0.00 0.00 175.76 174.96 1jxf n GLY 26 N 5.20 0.67 3.88 0.00 0.00 0.90 -4.91 105.19 110.93 1jxf n GLY 26 Ca -0.12 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.67 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 -0.10 -4.52 1.61 4.07 -1.19 -4.74 120.64 115.78 1jxf n GLU 27 Ca 0.00 -2.72 -0.32 0.00 -0.06 0.00 0.00 57.16 54.06 1jxf n GLU 27 Cb 0.00 -0.66 -0.05 0.00 -0.06 0.00 0.00 31.44 30.67 1jxf n GLU 27 CO 0.00 0.00 0.00 0.39 -0.06 0.00 0.00 177.13 177.46 1jxf n GLU 28 N -2.84 0.71 -4.00 5.31 4.71 -1.26 0.21 120.64 123.47 1jxf n GLU 28 Ca 0.16 -3.75 -0.10 0.00 -0.01 0.00 0.00 57.16 53.47 1jxf n GLU 28 Cb 0.59 0.83 -0.11 0.00 -1.01 0.00 0.00 31.44 31.74 1jxf n GLU 28 CO 0.00 0.00 0.00 0.08 0.09 0.00 0.00 177.13 177.30 1jxf s VAL 29 N -2.87 0.19 0.22 2.62 1.01 -1.07 -3.20 120.40 117.30 1jxf s VAL 29 Ca 0.09 -1.00 0.10 0.00 0.00 0.00 0.00 61.98 61.18 1jxf s VAL 29 Cb -0.01 -0.40 -0.04 0.00 0.00 0.00 0.00 36.38 35.92 1jxf s VAL 29 CO 0.06 -0.52 -0.15 -0.75 0.00 0.00 0.00 175.10 173.74 1jxf s LYS 30 N -1.65 1.84 -0.27 2.72 2.20 0.59 -1.75 119.74 123.42 1jxf s LYS 30 Ca -0.13 -1.48 -0.02 0.00 -0.36 0.00 0.00 55.97 53.97 1jxf s LYS 30 Cb -0.09 -1.98 0.09 0.00 -1.51 0.00 0.00 37.83 34.35 1jxf s LYS 30 CO -0.01 0.39 0.10 -1.58 -0.36 0.00 0.00 175.35 173.88 1jxf s TRP 31 N -1.96 1.03 0.21 4.03 0.51 -0.47 -1.83 118.94 120.46 1jxf s TRP 31 Ca 0.26 -1.21 -0.17 0.00 -2.12 0.00 0.00 56.10 52.86 1jxf s TRP 31 Cb -0.07 -1.26 -0.08 0.00 -0.81 0.00 0.00 33.47 31.25 1jxf s TRP 31 CO 0.14 -0.79 0.66 0.08 -0.51 0.00 0.00 176.95 176.53 1jxf s VAL 32 N 1.85 4.69 0.10 4.03 1.01 -1.14 -2.21 120.40 128.74 1jxf s VAL 32 Ca 0.07 1.05 0.05 0.00 0.00 0.00 0.00 61.98 63.16 1jxf s VAL 32 Cb -0.17 -3.77 -0.04 0.00 0.00 0.00 0.00 36.38 32.40 1jxf s VAL 32 CO -0.25 0.14 -0.02 0.21 0.00 0.00 0.00 175.10 175.19 1jxf s ASN 33 N -1.80 4.90 0.00 3.32 2.47 -1.26 -2.19 114.94 120.38 1jxf s ASN 33 Ca 0.43 -0.23 0.00 0.00 0.42 0.00 0.00 52.86 53.48 1jxf s ASN 33 Cb -0.15 -1.12 0.00 0.00 -1.45 0.00 0.00 41.25 38.53 1jxf s ASN 33 CO 0.20 0.17 0.00 0.59 -3.72 0.00 0.00 177.10 174.33 1jxf n ASN 34 N 0.51 0.00 -3.74 -4.21 4.13 -1.26 -4.42 115.26 106.26 1jxf n ASN 34 Ca -0.11 0.00 -0.16 0.00 1.68 0.00 0.00 54.58 55.99 1jxf n ASN 34 Cb 0.52 0.00 -0.09 0.00 -1.54 0.00 0.00 39.78 38.67 1jxf n ASN 34 CO 0.00 0.00 0.00 -0.54 0.28 0.00 0.00 177.26 177.00 1jxf s LYS 35 N -0.08 1.51 -0.09 3.52 1.02 -1.26 -4.68 119.74 119.68 1jxf s LYS 35 Ca 0.00 -1.83 -0.00 0.00 0.02 0.00 0.00 55.97 54.16 1jxf s LYS 35 Cb 0.00 0.31 -0.00 0.00 -0.52 0.00 0.00 37.83 37.61 1jxf s LYS 35 CO 0.00 -0.54 0.07 1.28 -0.92 0.00 0.00 175.35 175.25 1jxf n LEU 36 N -0.46 -2.18 -4.97 3.17 4.77 -1.26 -4.79 117.00 111.28 1jxf n LEU 36 Ca 0.05 -0.05 -0.21 0.00 -0.03 0.00 0.00 56.01 55.77 1jxf n LEU 36 Cb 0.64 -0.70 -0.01 0.00 -2.33 0.00 0.00 43.42 41.02 1jxf n LEU 36 CO 0.32 0.02 0.04 -0.94 -1.33 0.00 0.00 177.39 175.50 1jxf s SER 37 N -3.08 6.17 0.72 -1.43 1.04 -1.26 -4.26 113.70 111.59 1jxf s SER 37 Ca 0.01 0.04 -0.11 0.00 0.48 0.00 0.00 55.95 56.37 1jxf s SER 37 Cb -0.00 -1.65 0.02 0.00 0.10 0.00 0.00 66.02 64.49 1jxf s SER 37 CO 0.05 -0.26 1.07 -2.16 0.98 0.00 0.00 173.24 172.93 1jxf s PRO 38 N -4.12 2.77 -0.04 4.02 0.04 -1.26 -5.11 135.00 131.30 1jxf s PRO 38 Ca 0.39 0.89 -0.01 0.00 0.04 0.00 0.00 61.00 62.31 1jxf s PRO 38 Cb -0.09 -1.98 0.03 0.00 0.04 0.00 0.00 34.50 32.50 1jxf s PRO 38 CO 0.31 -1.20 0.04 -1.01 0.04 0.00 0.00 177.00 175.18 1jxf s HIS 39 N -3.07 0.21 0.54 0.56 3.76 -1.24 -5.00 115.29 111.05 1jxf s HIS 39 Ca 0.59 0.12 0.05 0.00 -0.15 0.00 0.00 55.06 55.67 1jxf s HIS 39 Cb -0.14 -0.50 0.05 0.00 1.11 0.00 0.00 32.58 33.10 1jxf s HIS 39 CO 0.55 -0.19 0.40 0.27 -0.85 0.00 0.00 174.74 174.92 1jxf n ASN 40 N 4.95 2.75 -3.53 1.40 6.94 -1.26 -4.14 115.26 122.37 1jxf n ASN 40 Ca -0.11 -2.88 -0.25 0.00 -0.02 0.00 0.00 54.58 51.32 1jxf n ASN 40 Cb 0.50 -0.04 -0.14 0.00 -2.36 0.00 0.00 39.78 37.74 1jxf n ASN 40 CO 0.00 0.00 0.00 -0.63 -1.03 0.00 0.00 177.26 175.60 1jxf s ILE 41 N -2.71 -0.15 -0.14 1.53 1.01 -1.26 -4.82 121.20 114.66 1jxf s ILE 41 Ca 0.31 -0.51 -0.04 0.00 0.00 0.00 0.00 60.65 60.41 1jxf s ILE 41 Cb -0.02 -0.85 -0.03 0.00 0.01 0.00 0.00 42.46 41.56 1jxf s ILE 41 CO 0.19 -0.53 -0.01 0.68 0.00 0.00 0.00 174.94 175.28 1jxf s VAL 42 N 2.17 4.18 -0.41 2.92 -7.23 -1.23 0.15 120.40 120.95 1jxf s VAL 42 Ca 0.07 -0.27 -0.11 0.00 -1.81 0.00 0.00 61.98 59.86 1jxf s VAL 42 Cb -0.16 -2.81 0.06 0.00 0.56 0.00 0.00 36.38 34.03 1jxf s VAL 42 CO -0.27 0.52 0.27 -0.36 -0.31 0.00 0.00 175.10 174.95 1jxf s PHE 43 N -0.05 3.29 -0.43 2.82 0.40 -1.26 -2.33 117.98 120.41 1jxf s PHE 43 Ca 0.03 -1.26 -0.26 0.00 -0.60 0.00 0.00 56.93 54.85 1jxf s PHE 43 Cb -0.13 -2.83 0.02 0.00 0.51 0.00 0.00 43.02 40.59 1jxf s PHE 43 CO 0.02 -0.78 0.93 0.00 0.70 0.00 0.00 175.22 176.09 1jxf s ALA 44 N 1.50 3.28 -0.77 5.36 0.00 0.13 -4.70 121.76 126.55 1jxf s ALA 44 Ca 0.03 -0.68 -0.25 0.00 0.00 0.00 0.00 51.96 51.06 1jxf s ALA 44 Cb -0.22 -3.62 -0.17 0.00 0.00 0.00 0.00 23.12 19.11 1jxf s ALA 44 CO 0.04 -1.93 2.46 0.00 0.00 0.00 0.00 175.76 176.33 1jxf n ALA 45 N 7.08 0.61 -3.71 0.00 0.00 -1.26 -3.57 120.51 119.65 1jxf n ALA 45 Ca 0.07 -0.82 -0.28 0.00 0.00 0.00 0.00 53.44 52.41 1jxf n ALA 45 Cb 0.48 -2.83 -0.11 0.00 0.00 0.00 0.00 19.45 17.00 1jxf n ALA 45 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.50 174.03 1jxf n ASP 46 N 13.33 2.77 0.00 0.00 -0.08 -1.26 -4.71 116.55 126.60 1jxf n ASP 46 Ca 0.52 -3.17 0.00 0.00 -1.51 0.00 0.00 54.79 50.63 1jxf n ASP 46 Cb 0.31 -0.71 0.00 0.00 2.34 0.00 0.00 41.12 43.06 1jxf n ASP 46 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 1jxf n GLY 47 N 1.75 1.49 4.01 0.27 0.00 -1.26 -4.63 105.19 106.82 1jxf n GLY 47 Ca 0.23 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 46.04 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 -1.74 2.19 -0.01 1.61 0.11 -1.23 -4.82 120.40 116.51 1jxf s VAL 48 Ca 0.00 -0.81 -0.30 0.00 -2.93 0.00 0.00 61.98 57.94 1jxf s VAL 48 Cb 0.00 -2.38 -0.04 0.00 -1.53 0.00 0.00 36.38 32.43 1jxf s VAL 48 CO 0.00 0.00 1.09 -1.81 -3.33 0.00 0.00 175.10 171.05 1jxf s ASP 49 N -4.68 7.20 0.11 3.54 1.11 -1.26 -4.89 116.67 117.81 1jxf s ASP 49 Ca 0.63 1.78 -0.25 0.00 0.18 0.00 0.00 52.55 54.89 1jxf s ASP 49 Cb -0.06 -2.57 -0.08 0.00 1.07 0.00 0.00 42.92 41.29 1jxf s ASP 49 CO 0.41 -0.41 1.43 0.00 1.18 0.00 0.00 175.17 177.78 1jxf h ALA 50 N 6.97 -0.61 -0.32 5.23 0.00 -1.97 0.35 119.26 128.91 1jxf h ALA 50 Ca -0.38 0.03 0.04 0.00 0.00 0.00 0.00 54.91 54.59 1jxf h ALA 50 Cb 1.20 1.12 -0.06 0.00 0.00 0.00 0.00 17.79 20.04 1jxf h ALA 50 CO 0.81 -0.85 -0.41 -0.44 0.00 0.00 0.00 179.25 178.35 1jxf h ASP 51 N -0.22 -1.39 -0.56 0.00 5.19 -1.97 1.26 116.42 118.72 1jxf h ASP 51 Ca 0.08 0.18 0.05 0.00 -0.62 0.00 0.00 57.03 56.73 1jxf h ASP 51 Cb 0.43 0.57 -0.08 0.00 0.18 0.00 0.00 39.33 40.43 1jxf h ASP 51 CO -0.55 -0.29 -0.44 0.74 -3.12 0.00 0.00 179.24 175.58 1jxf h THR 52 N -0.28 0.00 -0.22 0.35 2.02 -1.65 1.52 112.91 114.64 1jxf h THR 52 Ca 0.06 0.00 0.06 0.00 0.77 0.00 0.00 66.41 67.30 1jxf h THR 52 Cb 0.43 0.00 -0.01 0.00 -1.74 0.00 0.00 68.15 66.84 1jxf h THR 52 CO -0.45 0.00 0.21 0.00 0.37 0.00 0.00 175.52 175.65 1jxf h ALA 53 N -0.07 1.93 -0.60 6.16 0.00 0.50 0.13 119.26 127.32 1jxf h ALA 53 Ca 0.09 -0.01 -0.03 0.00 0.00 0.00 0.00 54.91 54.97 1jxf h ALA 53 Cb 0.38 0.02 -0.03 0.00 0.00 0.00 0.00 17.79 18.16 1jxf h ALA 53 CO -0.60 -0.33 0.27 0.00 0.00 0.00 0.00 179.25 178.60 1jxf h ALA 54 N 1.78 0.78 0.00 0.00 0.00 1.18 1.59 119.26 124.59 1jxf h ALA 54 Ca 0.10 -0.14 0.00 0.00 0.00 0.00 0.00 54.91 54.87 1jxf h ALA 54 Cb 0.53 -0.24 0.00 0.00 0.00 0.00 0.00 17.79 18.08 1jxf h ALA 54 CO -0.00 0.36 0.00 -0.22 0.00 0.00 0.00 179.25 179.39 1jxf h LYS 55 N 0.83 0.00 -0.04 0.00 3.64 0.12 -2.22 116.57 118.90 1jxf h LYS 55 Ca 0.21 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.59 1jxf h LYS 55 Cb 0.15 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 31.97 1jxf h LYS 55 CO -0.02 0.00 0.00 1.28 -2.27 0.00 0.00 179.45 178.44 1jxf n LEU 56 N -2.50 2.50 -4.56 5.20 4.32 -0.28 -4.82 117.00 116.86 1jxf n LEU 56 Ca 0.03 -1.04 -0.43 0.00 -0.02 0.00 0.00 56.01 54.55 1jxf n LEU 56 Cb 0.33 -0.01 -0.05 0.00 -1.62 0.00 0.00 43.42 42.07 1jxf n LEU 56 CO 0.26 0.45 0.59 -0.55 -1.22 0.00 0.00 177.39 176.92 1jxf s SER 57 N -1.44 6.47 0.67 -1.43 0.15 0.53 -4.54 113.70 114.11 1jxf s SER 57 Ca 0.21 0.07 -0.04 0.00 0.70 0.00 0.00 55.95 56.89 1jxf s SER 57 Cb 0.15 -2.40 0.06 0.00 -1.71 0.00 0.00 66.02 62.12 1jxf s SER 57 CO 0.22 -0.87 0.96 -1.00 1.20 0.00 0.00 173.24 173.75 1jxf s HIS 58 N 3.28 2.81 -0.30 3.44 3.76 0.12 -4.81 115.29 123.58 1jxf s HIS 58 Ca 0.31 0.28 0.03 0.00 -0.15 0.00 0.00 55.06 55.54 1jxf s HIS 58 Cb -0.12 -3.09 0.32 0.00 1.11 0.00 0.00 32.58 30.80 1jxf s HIS 58 CO 0.21 -1.31 1.44 1.63 -0.85 0.00 0.00 174.74 175.86 1jxf n LYS 59 N -2.78 0.03 -3.51 1.40 4.76 -1.19 -3.47 118.16 113.39 1jxf n LYS 59 Ca 0.08 -0.54 -0.21 0.00 -2.87 0.00 0.00 58.31 54.78 1jxf n LYS 59 Cb 0.60 -0.03 -0.02 0.00 -1.84 0.00 0.00 35.03 33.75 1jxf n LYS 59 CO 0.00 0.00 0.00 0.20 -1.37 0.00 0.00 177.40 176.23 1jxf s GLY 60 N -0.04 2.12 -0.66 0.72 0.00 -1.26 -4.98 107.32 103.23 1jxf s GLY 60 Ca 0.21 -1.80 0.06 0.00 0.00 0.00 0.00 44.72 43.18 1jxf s GLY 60 CO -0.21 -1.71 0.61 1.04 0.00 0.00 0.00 173.10 172.83 1jxf n LEU 61 N -1.67 3.15 -4.78 0.66 7.99 -1.26 -4.13 117.00 116.96 1jxf n LEU 61 Ca 0.04 -5.28 -0.36 0.00 -0.01 0.00 0.00 56.01 50.40 1jxf n LEU 61 Cb 0.62 -0.62 -0.05 0.00 -0.11 0.00 0.00 43.42 43.25 1jxf n LEU 61 CO 0.41 1.91 0.70 0.00 -1.51 0.00 0.00 177.39 178.90 1jxf s ALA 62 N -1.88 3.14 0.00 -1.18 0.00 -1.26 -4.94 121.76 115.64 1jxf s ALA 62 Ca 0.33 0.61 0.00 0.00 0.00 0.00 0.00 51.96 52.89 1jxf s ALA 62 Cb 0.06 -3.23 0.00 0.00 0.00 0.00 0.00 23.12 19.95 1jxf s ALA 62 CO -0.10 -0.03 0.00 1.19 0.00 0.00 0.00 175.76 176.83 1jxf n PHE 63 N 0.15 0.00 -2.55 0.00 3.72 -1.26 -3.66 117.46 113.86 1jxf n PHE 63 Ca 0.04 0.00 -0.42 0.00 -0.05 0.00 0.00 57.45 57.02 1jxf n PHE 63 Cb 0.50 0.15 -0.03 0.00 -0.94 0.00 0.00 39.48 39.16 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 -1.55 3.34 -1.06 4.37 0.00 -1.26 -4.93 121.76 120.67 1jxf s ALA 64 Ca 0.00 0.66 -0.23 0.00 0.00 0.00 0.00 51.96 52.39 1jxf s ALA 64 Cb 0.00 -3.42 -0.02 0.00 0.00 0.00 0.00 23.12 19.67 1jxf s ALA 64 CO 0.00 -0.44 1.81 0.00 0.00 0.00 0.00 175.76 177.13 1jxf s ALA 65 N 1.35 2.14 0.00 0.00 0.00 -1.26 -2.99 121.76 121.00 1jxf s ALA 65 Ca 0.55 -2.03 0.00 0.00 0.00 0.00 0.00 51.96 50.48 1jxf s ALA 65 Cb -0.25 -4.60 0.00 0.00 0.00 0.00 0.00 23.12 18.28 1jxf s ALA 65 CO 0.26 -4.47 0.00 0.41 0.00 0.00 0.00 175.76 171.96 1jxf n GLY 66 N 6.38 0.08 3.69 0.00 0.00 -1.26 -5.01 105.19 109.07 1jxf n GLY 66 Ca 0.41 -0.01 -0.42 0.00 0.00 0.00 0.00 46.02 46.00 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 4.37 0.04 1.61 0.41 -1.16 -4.90 118.70 119.07 1jxf s GLU 67 Ca 0.00 1.69 0.07 0.00 -0.41 0.00 0.00 54.97 56.32 1jxf s GLU 67 Cb 0.00 -3.52 -0.02 0.00 -1.78 0.00 0.00 34.13 28.81 1jxf s GLU 67 CO 0.00 -0.40 -0.20 -1.12 -0.49 0.00 0.00 175.26 173.05 1jxf s SER 68 N 1.40 2.37 0.55 -0.19 0.01 -1.26 -4.22 113.70 112.36 1jxf s SER 68 Ca 0.57 -0.51 0.00 0.00 1.31 0.00 0.00 55.95 57.32 1jxf s SER 68 Cb -0.26 -0.20 0.03 0.00 0.21 0.00 0.00 66.02 65.81 1jxf s SER 68 CO 0.24 0.15 0.78 -0.36 0.41 0.00 0.00 173.24 174.46 1jxf s PHE 69 N -0.79 2.93 0.05 2.43 0.08 -0.94 -4.85 117.98 116.89 1jxf s PHE 69 Ca 0.07 0.09 -0.01 0.00 0.12 0.00 0.00 56.93 57.19 1jxf s PHE 69 Cb -0.09 -2.73 -0.03 0.00 -0.57 0.00 0.00 43.02 39.60 1jxf s PHE 69 CO 0.02 -0.85 -0.01 0.99 -0.10 0.00 0.00 175.22 175.27 1jxf s THR 70 N -2.78 0.19 0.26 0.64 2.01 -1.26 -1.37 115.64 113.33 1jxf s THR 70 Ca 0.56 -1.58 -0.02 0.00 0.31 0.00 0.00 61.69 60.96 1jxf s THR 70 Cb -0.10 -1.26 -0.02 0.00 0.01 0.00 0.00 72.50 71.13 1jxf s THR 70 CO 0.39 -0.87 0.30 -0.94 -0.69 0.00 0.00 174.62 172.81 1jxf s SER 71 N -2.62 0.55 -0.22 3.53 1.04 -0.71 -4.97 113.70 110.31 1jxf s SER 71 Ca 0.02 -1.39 -0.01 0.00 0.48 0.00 0.00 55.95 55.06 1jxf s SER 71 Cb 0.04 0.51 0.02 0.00 0.10 0.00 0.00 66.02 66.69 1jxf s SER 71 CO -0.08 -1.04 -0.12 -0.89 0.98 0.00 0.00 173.24 172.10 1jxf s THR 72 N -3.77 2.59 -0.93 2.02 2.01 -1.26 -2.58 115.64 113.72 1jxf s THR 72 Ca 0.34 -0.94 -0.00 0.00 0.31 0.00 0.00 61.69 61.40 1jxf s THR 72 Cb 0.03 -2.22 0.31 0.00 0.01 0.00 0.00 72.50 70.63 1jxf s THR 72 CO 0.16 0.36 1.43 0.49 -0.69 0.00 0.00 174.62 176.37 1jxf n PHE 73 N 4.65 2.88 -0.09 4.92 3.01 0.13 -4.73 117.46 128.24 1jxf n PHE 73 Ca -0.18 -3.00 -0.18 0.00 1.01 0.00 0.00 57.45 55.11 1jxf n PHE 73 Cb 0.49 -1.03 -0.10 0.00 -0.01 0.00 0.00 39.48 38.83 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 2.90 0.93 -2.77 4.37 1.35 -1.85 0.26 112.91 118.09 1jxf h THR 74 Ca 0.31 -2.02 -0.56 0.00 -0.55 0.00 0.00 66.41 63.59 1jxf h THR 74 Cb 0.50 2.07 -0.02 0.00 -1.73 0.00 0.00 68.15 68.97 1jxf h THR 74 CO 1.14 0.31 0.98 -0.70 -0.25 0.00 0.00 175.52 177.01 1jxf s GLU 75 N -2.29 4.21 -0.50 4.72 2.56 -1.26 -3.89 118.70 122.26 1jxf s GLU 75 Ca -0.24 1.92 -0.28 0.00 0.00 0.00 0.00 54.97 56.36 1jxf s GLU 75 Cb 0.04 -3.86 0.01 0.00 2.00 0.00 0.00 34.13 32.32 1jxf s GLU 75 CO 0.54 -0.76 1.46 -1.25 -0.56 0.00 0.00 175.26 174.69 1jxf s PRO 76 N 3.69 3.36 0.00 4.30 0.04 -1.26 -4.80 135.00 140.34 1jxf s PRO 76 Ca 0.64 0.69 0.00 0.00 0.04 0.00 0.00 61.00 62.37 1jxf s PRO 76 Cb -0.27 -4.11 0.00 0.00 0.04 0.00 0.00 34.50 30.16 1jxf s PRO 76 CO 0.22 -1.84 0.00 0.41 0.04 0.00 0.00 177.00 175.83 1jxf n GLY 77 N 5.23 2.23 3.15 0.56 0.00 -1.24 -4.98 105.19 110.14 1jxf n GLY 77 Ca 0.15 -0.40 -0.25 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 -1.19 1.41 -0.33 2.61 2.01 -1.26 -2.07 115.64 116.81 1jxf s THR 78 Ca 0.00 -0.73 0.00 0.00 0.31 0.00 0.00 61.69 61.27 1jxf s THR 78 Cb 0.00 -1.19 0.10 0.00 0.01 0.00 0.00 72.50 71.42 1jxf s THR 78 CO 0.00 0.40 0.11 -0.31 -0.69 0.00 0.00 174.62 174.13 1jxf s TYR 79 N -0.18 2.09 -0.58 4.92 2.02 -0.88 -3.56 117.35 121.18 1jxf s TYR 79 Ca 0.01 -2.05 -0.28 0.00 -0.37 0.00 0.00 57.07 54.39 1jxf s TYR 79 Cb -0.09 -1.95 0.03 0.00 -0.40 0.00 0.00 41.96 39.55 1jxf s TYR 79 CO 0.01 -0.88 1.16 0.99 -1.57 0.00 0.00 175.55 175.26 1jxf s THR 80 N 1.33 4.06 -0.20 -0.71 2.01 -1.23 -1.63 115.64 119.26 1jxf s THR 80 Ca 0.11 0.81 -0.00 0.00 0.31 0.00 0.00 61.69 62.91 1jxf s THR 80 Cb -0.19 -4.70 0.02 0.00 0.01 0.00 0.00 72.50 67.64 1jxf s THR 80 CO -0.19 -1.32 -0.14 -0.72 -0.69 0.00 0.00 174.62 171.56 1jxf s TYR 81 N 4.82 2.89 0.50 4.92 1.13 -0.22 0.19 117.35 131.58 1jxf s TYR 81 Ca 0.41 -1.50 0.01 0.00 -1.41 0.00 0.00 57.07 54.58 1jxf s TYR 81 Cb -0.08 -1.98 0.01 0.00 -1.10 0.00 0.00 41.96 38.81 1jxf s TYR 81 CO 0.24 -0.74 0.10 2.48 -2.51 0.00 0.00 175.55 175.12 1jxf n TYR 82 N 4.66 0.73 -2.90 -3.49 0.18 -0.99 -0.89 117.16 114.45 1jxf n TYR 82 Ca -0.19 -2.40 -0.41 0.00 1.88 0.00 0.00 57.90 56.78 1jxf n TYR 82 Cb 0.49 -0.35 -0.04 0.00 -0.38 0.00 0.00 39.34 39.06 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 6.99 -0.16 0.07 0.00 4.81 -1.93 0.66 114.58 125.02 1jxf h GLU 84 Ca -0.36 0.01 -0.00 0.00 -0.13 0.00 0.00 59.36 58.88 1jxf h GLU 84 Cb 1.18 0.04 0.00 0.00 0.63 0.00 0.00 28.75 30.59 1jxf h GLU 84 CO 0.79 -0.11 -0.03 -1.00 -0.73 0.00 0.00 179.01 177.92 1jxf h PRO 85 N -0.17 -0.09 -1.74 0.92 0.13 -1.98 -3.28 132.00 125.78 1jxf h PRO 85 Ca 0.11 0.01 -0.37 0.00 -0.87 0.00 0.00 66.00 64.88 1jxf h PRO 85 Cb 0.34 0.02 -0.14 0.00 0.13 0.00 0.00 31.00 31.35 1jxf h PRO 85 CO -0.28 0.48 0.34 0.72 -0.23 0.00 0.00 178.00 179.03 1jxf n HIS 86 N -4.81 1.41 0.33 1.56 8.25 -1.18 -4.53 115.22 116.26 1jxf n HIS 86 Ca -0.08 -1.90 -0.15 0.00 -0.26 0.00 0.00 57.72 55.33 1jxf n HIS 86 Cb 0.30 -1.14 -0.08 0.00 1.12 0.00 0.00 29.99 30.20 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 2.11 -0.82 -2.47 -0.41 2.43 0.28 -3.31 114.38 112.19 1jxf h ARG 87 Ca 0.31 0.06 -0.72 0.00 -0.81 0.00 0.00 59.98 58.82 1jxf h ARG 87 Cb 0.88 0.19 -0.34 0.00 -0.42 0.00 0.00 29.97 30.28 1jxf h ARG 87 CO 0.74 -0.50 0.27 0.41 -1.51 0.00 0.00 179.97 179.39 1jxf n GLY 88 N -0.79 5.41 1.58 2.80 0.00 -1.26 -4.52 105.19 108.41 1jxf n GLY 88 Ca -0.12 -2.70 0.00 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 0.59 2.85 0.00 4.61 0.00 -1.25 -5.05 120.51 122.26 1jxf n ALA 89 Ca 0.33 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.77 1jxf n ALA 89 Cb 0.34 0.07 0.00 0.00 0.00 0.00 0.00 19.45 19.86 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 1.72 0.00 2.70 0.00 0.00 -1.26 -5.14 105.19 103.21 1jxf n GLY 90 Ca 0.00 0.00 -0.20 0.00 0.00 0.00 0.00 46.02 45.82 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 0.31 0.06 1.61 0.00 -1.25 -4.78 119.30 115.26 1jxf s MET 91 Ca 0.00 -0.30 -0.08 0.00 0.00 0.00 0.00 55.69 55.31 1jxf s MET 91 Cb 0.00 -0.80 -0.00 0.00 0.00 0.00 0.00 34.83 34.03 1jxf s MET 91 CO 0.00 -1.04 0.16 0.08 0.00 0.00 0.00 175.02 174.22 1jxf s VAL 92 N 2.22 0.14 -0.03 10.11 1.01 -1.26 -2.65 120.40 129.93 1jxf s VAL 92 Ca 0.10 -1.11 -0.01 0.00 0.00 0.00 0.00 61.98 60.95 1jxf s VAL 92 Cb -0.15 -1.13 0.03 0.00 0.00 0.00 0.00 36.38 35.14 1jxf s VAL 92 CO -0.32 -0.62 0.05 -0.83 0.00 0.00 0.00 175.10 173.38 1jxf s GLY 93 N -2.47 0.18 -0.42 4.51 0.00 -0.07 -4.46 107.32 104.59 1jxf s GLY 93 Ca -0.00 0.22 -0.16 0.00 0.00 0.00 0.00 44.72 44.78 1jxf s GLY 93 CO -0.07 1.11 0.36 1.25 0.00 0.00 0.00 173.10 175.74 1jxf s LYS 94 N 1.73 3.01 0.25 2.90 2.20 0.17 -1.05 119.74 128.95 1jxf s LYS 94 Ca -0.01 -0.97 -0.16 0.00 -0.36 0.00 0.00 55.97 54.48 1jxf s LYS 94 Cb -0.12 -3.99 -0.08 0.00 -1.51 0.00 0.00 37.83 32.12 1jxf s LYS 94 CO -0.03 -0.82 0.68 0.08 -0.36 0.00 0.00 175.35 174.91 1jxf s VAL 95 N 1.83 4.70 -0.01 4.02 1.01 -0.65 -3.25 120.40 128.06 1jxf s VAL 95 Ca 0.07 0.98 -0.00 0.00 0.00 0.00 0.00 61.98 63.03 1jxf s VAL 95 Cb -0.19 -3.71 0.01 0.00 0.00 0.00 0.00 36.38 32.49 1jxf s VAL 95 CO 0.11 0.01 0.02 -0.69 0.00 0.00 0.00 175.10 174.55 1jxf s VAL 96 N -1.74 -0.02 -0.02 2.92 1.01 -0.70 -2.08 120.40 119.77 1jxf s VAL 96 Ca 0.47 0.07 0.07 0.00 0.00 0.00 0.00 61.98 62.59 1jxf s VAL 96 Cb -0.13 -0.05 -0.02 0.00 0.00 0.00 0.00 36.38 36.19 1jxf s VAL 96 CO 0.19 0.03 -0.22 -0.69 0.00 0.00 0.00 175.10 174.41 1jxf s VAL 97 N 0.37 1.74 -0.05 2.92 1.01 -0.88 -2.82 120.40 122.69 1jxf s VAL 97 Ca -0.03 -0.94 0.00 0.00 0.00 0.00 0.00 61.98 61.02 1jxf s VAL 97 Cb -0.04 -1.44 0.00 0.00 0.00 0.00 0.00 36.38 34.90 1jxf s VAL 97 CO -0.01 0.49 0.51 -0.67 0.00 0.00 0.00 175.10 175.42