#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 4.32 -0.24 0.00 2.20 -1.26 -4.94 114.94 115.02 1jxf s ASN 2 Ca 0.00 -1.43 -0.25 0.00 -0.94 0.00 0.00 52.86 50.24 1jxf s ASN 2 Cb 0.00 0.31 -0.00 0.00 -2.00 0.00 0.00 41.25 39.55 1jxf s ASN 2 CO 0.00 -0.88 0.87 0.00 -2.94 0.00 0.00 177.10 174.15 1jxf s ALA 3 N -2.80 3.65 -0.17 3.54 0.00 -1.05 -4.91 121.76 120.03 1jxf s ALA 3 Ca 0.21 -0.07 -0.17 0.00 0.00 0.00 0.00 51.96 51.93 1jxf s ALA 3 Cb 0.01 -3.33 -0.04 0.00 0.00 0.00 0.00 23.12 19.76 1jxf s ALA 3 CO 0.12 -0.94 0.45 0.99 0.00 0.00 0.00 175.76 176.38 1jxf s THR 4 N 2.88 5.18 -0.24 0.00 2.01 -1.26 -1.24 115.64 122.97 1jxf s THR 4 Ca 0.37 0.84 -0.04 0.00 0.31 0.00 0.00 61.69 63.17 1jxf s THR 4 Cb -0.15 -3.78 0.08 0.00 0.01 0.00 0.00 72.50 68.66 1jxf s THR 4 CO 0.07 0.26 0.10 -0.69 -0.69 0.00 0.00 174.62 173.68 1jxf s VAL 5 N 1.12 0.16 -0.17 3.82 1.01 -0.44 -4.46 120.40 121.44 1jxf s VAL 5 Ca 0.22 -0.65 -0.23 0.00 0.00 0.00 0.00 61.98 61.32 1jxf s VAL 5 Cb -0.15 -0.98 -0.02 0.00 0.00 0.00 0.00 36.38 35.23 1jxf s VAL 5 CO 0.09 -0.51 0.71 -0.54 0.00 0.00 0.00 175.10 174.84 1jxf s LYS 6 N 2.00 4.27 -0.15 2.72 3.01 -0.40 -3.17 119.74 128.02 1jxf s LYS 6 Ca 0.06 0.79 -0.03 0.00 -1.01 0.00 0.00 55.97 55.78 1jxf s LYS 6 Cb -0.16 -3.56 -0.04 0.00 -1.01 0.00 0.00 37.83 33.05 1jxf s LYS 6 CO -0.23 -0.23 2.73 0.00 0.51 0.00 0.00 175.35 178.13 1jxf n MET 7 N 4.94 1.77 0.00 1.68 0.00 -1.22 -1.95 117.12 122.34 1jxf n MET 7 Ca 0.01 -1.10 0.00 0.00 0.00 0.00 0.00 57.70 56.61 1jxf n MET 7 Cb 0.50 -1.69 0.00 0.00 0.00 0.00 0.00 33.22 32.03 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 1.52 1.34 3.72 3.17 0.00 0.67 -4.36 105.19 111.24 1jxf n GLY 8 Ca 0.30 -0.64 -0.35 0.00 0.00 0.00 0.00 46.02 45.32 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 0.00 5.54 -1.17 1.61 0.01 -1.21 -4.78 113.70 113.68 1jxf s SER 9 Ca 0.00 0.21 -0.10 0.00 1.31 0.00 0.00 55.95 57.37 1jxf s SER 9 Cb 0.00 -1.67 -0.07 0.00 0.21 0.00 0.00 66.02 64.49 1jxf s SER 9 CO 0.00 0.36 2.36 0.47 0.41 0.00 0.00 173.24 176.84 1jxf n ASP 10 N 2.28 5.67 0.12 2.44 8.00 -1.26 -3.53 116.55 130.27 1jxf n ASP 10 Ca -0.19 -2.50 0.00 0.00 0.71 0.00 0.00 54.79 52.81 1jxf n ASP 10 Cb 0.54 -1.30 0.00 0.00 -0.02 0.00 0.00 41.12 40.34 1jxf n ASP 10 CO 0.00 0.00 0.00 -0.24 -0.39 0.00 0.00 177.20 176.57 1jxf n SER 11 N 4.66 -0.89 0.00 -2.24 2.88 -1.26 -5.07 113.62 111.70 1jxf n SER 11 Ca 0.57 0.44 0.00 0.00 -1.33 0.00 0.00 58.87 58.54 1jxf n SER 11 Cb 0.23 0.99 0.00 0.00 -0.75 0.00 0.00 64.21 64.68 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 0.74 0.00 3.22 0.46 0.00 -1.23 -5.17 105.19 103.21 1jxf n GLY 12 Ca 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 46.02 45.93 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 0.07 -0.41 4.61 0.00 -1.26 -5.10 121.76 119.67 1jxf s ALA 13 Ca 0.00 -0.87 -0.05 0.00 0.00 0.00 0.00 51.96 51.03 1jxf s ALA 13 Cb 0.00 0.61 0.10 0.00 0.00 0.00 0.00 23.12 23.83 1jxf s ALA 13 CO 0.00 -0.53 0.22 -0.48 0.00 0.00 0.00 175.76 174.98 1jxf s LEU 14 N -2.92 5.20 0.32 0.00 2.34 -1.26 -3.35 118.68 119.00 1jxf s LEU 14 Ca 0.11 -1.83 0.02 0.00 0.06 0.00 0.00 54.13 52.49 1jxf s LEU 14 Cb 0.05 -1.89 -0.02 0.00 -0.56 0.00 0.00 46.19 43.78 1jxf s LEU 14 CO -0.06 -0.55 0.34 0.68 -1.06 0.00 0.00 176.35 175.70 1jxf s VAL 15 N 1.25 0.00 -0.17 1.48 -7.23 -1.26 -4.86 120.40 109.60 1jxf s VAL 15 Ca 0.05 -1.84 0.01 0.00 -1.81 0.00 0.00 61.98 58.40 1jxf s VAL 15 Cb -0.23 -2.54 0.02 0.00 0.56 0.00 0.00 36.38 34.19 1jxf s VAL 15 CO -0.02 0.00 -0.17 -0.36 -0.31 0.00 0.00 175.10 174.24 1jxf s PHE 16 N -3.40 2.54 -0.09 2.82 0.08 -1.26 -0.24 117.98 118.43 1jxf s PHE 16 Ca 0.36 -1.50 -0.04 0.00 0.12 0.00 0.00 56.93 55.87 1jxf s PHE 16 Cb 0.02 -1.78 0.04 0.00 -0.57 0.00 0.00 43.02 40.73 1jxf s PHE 16 CO 0.23 -0.75 0.20 -2.00 -0.10 0.00 0.00 175.22 172.80 1jxf s GLU 17 N 1.37 0.16 0.20 0.44 2.56 -0.82 -2.11 118.70 120.50 1jxf s GLU 17 Ca 0.04 0.45 -0.30 0.00 0.00 0.00 0.00 54.97 55.17 1jxf s GLU 17 Cb -0.13 -0.13 -0.08 0.00 2.00 0.00 0.00 34.13 35.78 1jxf s GLU 17 CO -0.12 -0.16 1.11 -1.25 -0.56 0.00 0.00 175.26 174.29 1jxf s PRO 18 N 1.17 4.59 0.40 4.30 0.04 -1.26 -1.27 135.00 142.97 1jxf s PRO 18 Ca -0.09 1.75 0.12 0.00 0.04 0.00 0.00 61.00 62.82 1jxf s PRO 18 Cb -0.10 -3.26 0.94 0.00 0.04 0.00 0.00 34.50 32.12 1jxf s PRO 18 CO -0.07 0.09 1.93 0.66 0.04 0.00 0.00 177.00 179.65 1jxf h SER 19 N 4.86 0.49 -4.14 6.66 4.64 -1.78 -3.41 113.55 120.88 1jxf h SER 19 Ca -0.45 0.02 -0.41 0.00 -0.47 0.00 0.00 61.79 60.48 1jxf h SER 19 Cb 1.21 -0.08 -0.28 0.00 -0.31 0.00 0.00 62.40 62.94 1jxf h SER 19 CO 0.72 0.28 -0.78 -0.89 -0.87 0.00 0.00 176.83 175.28 1jxf s THR 20 N -5.51 0.82 0.03 2.95 2.01 -1.26 -0.64 115.64 114.04 1jxf s THR 20 Ca -0.09 -0.54 -0.04 0.00 0.31 0.00 0.00 61.69 61.33 1jxf s THR 20 Cb 0.21 -0.70 -0.01 0.00 0.01 0.00 0.00 72.50 72.00 1jxf s THR 20 CO 0.77 0.16 0.07 0.68 -0.69 0.00 0.00 174.62 175.60 1jxf s VAL 21 N -0.39 0.13 -0.30 3.82 -7.23 -1.22 -5.05 120.40 110.15 1jxf s VAL 21 Ca 0.03 -1.03 -0.01 0.00 -1.81 0.00 0.00 61.98 59.16 1jxf s VAL 21 Cb -0.05 -0.72 0.10 0.00 0.56 0.00 0.00 36.38 36.27 1jxf s VAL 21 CO -0.00 -0.57 0.09 -0.89 -0.31 0.00 0.00 175.10 173.42 1jxf s THR 22 N -2.23 0.88 0.53 5.32 2.01 -1.26 -2.32 115.64 118.57 1jxf s THR 22 Ca -0.08 -1.34 0.05 0.00 0.31 0.00 0.00 61.69 60.62 1jxf s THR 22 Cb -0.04 -1.64 0.05 0.00 0.01 0.00 0.00 72.50 70.88 1jxf s THR 22 CO -0.03 -0.63 0.37 2.30 -0.69 0.00 0.00 174.62 175.95 1jxf n ILE 23 N 4.85 0.00 -1.63 1.82 -6.64 -1.17 -5.01 119.36 111.59 1jxf n ILE 23 Ca -0.03 -2.14 -0.30 0.00 -1.77 0.00 0.00 62.75 58.51 1jxf n ILE 23 Cb 0.42 -0.00 0.22 0.00 -1.44 0.00 0.00 39.64 38.84 1jxf n ILE 23 CO 0.00 0.00 0.00 -0.54 -1.77 0.00 0.00 176.55 174.24 1jxf s LYS 24 N -4.17 -0.35 -0.47 6.28 1.02 -1.26 -2.03 119.74 118.76 1jxf s LYS 24 Ca 0.28 -0.41 -0.15 0.00 0.02 0.00 0.00 55.97 55.71 1jxf s LYS 24 Cb -0.02 -1.73 0.08 0.00 -0.52 0.00 0.00 37.83 35.64 1jxf s LYS 24 CO 0.18 -3.08 0.39 0.00 -0.92 0.00 0.00 175.35 171.92 1jxf s ALA 25 N -3.62 3.54 0.00 5.17 0.00 -1.26 -4.02 121.76 121.56 1jxf s ALA 25 Ca 0.75 -2.15 0.00 0.00 0.00 0.00 0.00 51.96 50.56 1jxf s ALA 25 Cb -0.04 -3.04 0.00 0.00 0.00 0.00 0.00 23.12 20.04 1jxf s ALA 25 CO 0.54 -1.74 0.00 0.41 0.00 0.00 0.00 175.76 174.97 1jxf n GLY 26 N 5.17 1.58 3.96 0.00 0.00 0.24 -4.80 105.19 111.34 1jxf n GLY 26 Ca -0.12 0.00 -0.22 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 0.07 -4.65 1.61 2.13 -1.25 -4.76 120.64 113.78 1jxf n GLU 27 Ca 0.00 -2.88 -0.28 0.00 0.66 0.00 0.00 57.16 54.67 1jxf n GLU 27 Cb 0.00 -0.56 -0.14 0.00 0.27 0.00 0.00 31.44 31.01 1jxf n GLU 27 CO 0.00 0.00 0.00 -2.00 -0.41 0.00 0.00 177.13 174.72 1jxf s GLU 28 N -5.03 1.50 -0.11 5.31 2.56 -1.26 -0.21 118.70 121.47 1jxf s GLU 28 Ca 0.66 -1.09 0.03 0.00 0.00 0.00 0.00 54.97 54.57 1jxf s GLU 28 Cb -0.04 -1.72 0.01 0.00 2.00 0.00 0.00 34.13 34.37 1jxf s GLU 28 CO 0.43 0.43 -0.21 0.08 -0.56 0.00 0.00 175.26 175.44 1jxf s VAL 29 N -0.89 1.87 0.05 3.70 1.01 -0.84 -2.51 120.40 122.79 1jxf s VAL 29 Ca 0.10 -0.89 -0.00 0.00 0.00 0.00 0.00 61.98 61.18 1jxf s VAL 29 Cb -0.10 -1.65 -0.04 0.00 0.00 0.00 0.00 36.38 34.60 1jxf s VAL 29 CO 0.03 0.52 0.21 -0.75 0.00 0.00 0.00 175.10 175.10 1jxf s LYS 30 N 0.60 3.44 -0.10 2.72 2.20 -0.37 -2.18 119.74 126.05 1jxf s LYS 30 Ca -0.14 -0.42 0.03 0.00 -0.36 0.00 0.00 55.97 55.08 1jxf s LYS 30 Cb -0.17 -3.05 0.01 0.00 -1.51 0.00 0.00 37.83 33.12 1jxf s LYS 30 CO 0.04 0.62 -0.19 -1.58 -0.36 0.00 0.00 175.35 173.88 1jxf s TRP 31 N -1.49 2.15 0.00 4.03 0.51 -0.89 -1.32 118.94 121.93 1jxf s TRP 31 Ca 0.34 -0.91 -0.22 0.00 -2.12 0.00 0.00 56.10 53.19 1jxf s TRP 31 Cb -0.13 -1.48 -0.05 0.00 -0.81 0.00 0.00 33.47 30.99 1jxf s TRP 31 CO 0.27 -0.41 0.63 0.08 -0.51 0.00 0.00 176.95 177.01 1jxf s VAL 32 N 0.61 4.88 -0.21 4.03 1.01 -1.19 -2.26 120.40 127.29 1jxf s VAL 32 Ca -0.14 1.33 -0.29 0.00 0.00 0.00 0.00 61.98 62.88 1jxf s VAL 32 Cb -0.16 -3.97 -0.00 0.00 0.00 0.00 0.00 36.38 32.24 1jxf s VAL 32 CO 0.04 0.40 1.15 0.21 0.00 0.00 0.00 175.10 176.89 1jxf s ASN 33 N -0.09 7.02 0.22 3.32 3.84 -1.16 -3.43 114.94 124.67 1jxf s ASN 33 Ca 0.33 1.51 0.03 0.00 0.21 0.00 0.00 52.86 54.94 1jxf s ASN 33 Cb -0.19 -2.54 0.03 0.00 -0.55 0.00 0.00 41.25 38.01 1jxf s ASN 33 CO 0.18 -0.73 0.29 -3.20 -2.79 0.00 0.00 177.10 170.85 1jxf n ASN 34 N 6.50 0.96 -4.05 -4.21 2.85 -1.26 -4.45 115.26 111.60 1jxf n ASN 34 Ca 0.13 -1.62 -0.30 0.00 -0.11 0.00 0.00 54.58 52.68 1jxf n ASN 34 Cb 0.46 -0.14 0.20 0.00 1.24 0.00 0.00 39.78 41.53 1jxf n ASN 34 CO 0.00 0.00 0.00 -0.54 -2.11 0.00 0.00 177.26 174.61 1jxf s LYS 35 N -3.00 0.49 -0.37 1.20 -0.14 -1.26 -4.43 119.74 112.23 1jxf s LYS 35 Ca 0.22 -0.46 -0.01 0.00 -1.36 0.00 0.00 55.97 54.36 1jxf s LYS 35 Cb -0.02 -1.83 0.00 0.00 -1.68 0.00 0.00 37.83 34.30 1jxf s LYS 35 CO 0.14 -2.51 0.11 1.28 -0.76 0.00 0.00 175.35 173.61 1jxf n LEU 36 N -3.82 -1.68 -4.74 3.17 4.32 -1.26 -4.92 117.00 108.07 1jxf n LEU 36 Ca 0.16 -0.05 -0.31 0.00 -0.02 0.00 0.00 56.01 55.79 1jxf n LEU 36 Cb 0.59 -1.07 0.11 0.00 -1.62 0.00 0.00 43.42 41.44 1jxf n LEU 36 CO 0.45 0.03 0.69 -0.44 -1.22 0.00 0.00 177.39 176.90 1jxf s SER 37 N -2.90 4.06 0.50 -1.43 0.01 -1.26 -4.42 113.70 108.25 1jxf s SER 37 Ca 0.06 1.81 -0.19 0.00 1.31 0.00 0.00 55.95 58.93 1jxf s SER 37 Cb -0.02 -2.47 -0.08 0.00 0.21 0.00 0.00 66.02 63.66 1jxf s SER 37 CO 0.07 -2.32 1.04 -2.16 0.41 0.00 0.00 173.24 170.28 1jxf s PRO 38 N -4.87 3.74 -0.30 12.44 0.04 -1.26 -5.12 135.00 139.67 1jxf s PRO 38 Ca 0.62 1.33 -0.01 0.00 0.04 0.00 0.00 61.00 62.98 1jxf s PRO 38 Cb -0.18 -2.09 0.10 0.00 0.04 0.00 0.00 34.50 32.37 1jxf s PRO 38 CO 0.57 -0.48 0.09 -1.01 0.04 0.00 0.00 177.00 176.21 1jxf s HIS 39 N -2.07 1.65 0.55 0.56 3.76 -1.23 -4.92 115.29 113.59 1jxf s HIS 39 Ca 0.67 -1.67 0.09 0.00 -0.15 0.00 0.00 55.06 54.00 1jxf s HIS 39 Cb -0.16 -1.65 0.07 0.00 1.11 0.00 0.00 32.58 31.95 1jxf s HIS 39 CO 0.23 -0.86 0.75 0.54 -0.85 0.00 0.00 174.74 174.55 1jxf s ASN 40 N 1.64 5.18 -0.26 1.40 4.22 -1.26 -4.52 114.94 121.34 1jxf s ASN 40 Ca 0.09 -0.79 -0.03 0.00 -2.14 0.00 0.00 52.86 49.99 1jxf s ASN 40 Cb -0.17 0.15 0.09 0.00 1.28 0.00 0.00 41.25 42.59 1jxf s ASN 40 CO -0.24 -1.25 0.10 -0.63 -2.04 0.00 0.00 177.10 173.04 1jxf s ILE 41 N -2.62 0.23 -0.20 0.54 1.01 -1.08 -4.65 121.20 114.43 1jxf s ILE 41 Ca 0.60 -0.77 -0.06 0.00 0.00 0.00 0.00 60.65 60.43 1jxf s ILE 41 Cb -0.06 -1.07 -0.03 0.00 0.01 0.00 0.00 42.46 41.31 1jxf s ILE 41 CO 0.38 -0.56 0.03 0.68 0.00 0.00 0.00 174.94 175.47 1jxf s VAL 42 N 1.96 4.24 -0.66 2.92 -7.23 -1.22 0.15 120.40 120.57 1jxf s VAL 42 Ca 0.06 -0.22 -0.15 0.00 -1.81 0.00 0.00 61.98 59.87 1jxf s VAL 42 Cb -0.16 -2.92 0.17 0.00 0.56 0.00 0.00 36.38 34.02 1jxf s VAL 42 CO -0.25 0.42 0.60 -0.36 -0.31 0.00 0.00 175.10 175.20 1jxf s PHE 43 N 0.91 3.47 -0.01 2.82 0.08 -1.26 -2.27 117.98 121.72 1jxf s PHE 43 Ca 0.02 -1.62 -0.30 0.00 0.12 0.00 0.00 56.93 55.15 1jxf s PHE 43 Cb -0.14 -3.79 -0.04 0.00 -0.57 0.00 0.00 43.02 38.48 1jxf s PHE 43 CO 0.02 -1.00 1.19 0.00 -0.10 0.00 0.00 175.22 175.33 1jxf s ALA 44 N 0.98 3.43 -0.87 5.36 0.00 -0.78 -4.70 121.76 125.18 1jxf s ALA 44 Ca 0.09 0.71 -0.22 0.00 0.00 0.00 0.00 51.96 52.54 1jxf s ALA 44 Cb -0.22 -3.48 -0.22 0.00 0.00 0.00 0.00 23.12 19.21 1jxf s ALA 44 CO -0.02 -0.60 2.43 0.00 0.00 0.00 0.00 175.76 177.56 1jxf n ALA 45 N 4.63 0.66 -2.60 0.00 0.00 -1.26 -4.20 120.51 117.73 1jxf n ALA 45 Ca 0.10 -0.77 -0.27 0.00 0.00 0.00 0.00 53.44 52.50 1jxf n ALA 45 Cb 0.47 -2.66 -0.01 0.00 0.00 0.00 0.00 19.45 17.24 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 11.38 4.73 0.00 0.00 2.03 -1.26 -4.69 116.55 128.73 1jxf n ASP 46 Ca 0.58 -3.71 0.00 0.00 0.52 0.00 0.00 54.79 52.18 1jxf n ASP 46 Cb 0.23 -0.50 0.00 0.00 -0.72 0.00 0.00 41.12 40.12 1jxf n ASP 46 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1jxf n GLY 47 N -0.41 1.07 3.72 0.27 0.00 -1.26 -4.71 105.19 103.86 1jxf n GLY 47 Ca 0.37 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 46.08 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 -1.29 1.30 0.30 1.61 0.11 -1.26 -4.58 120.40 116.59 1jxf s VAL 48 Ca 0.00 -2.00 -0.28 0.00 -2.93 0.00 0.00 61.98 56.77 1jxf s VAL 48 Cb 0.00 -2.35 -0.09 0.00 -1.53 0.00 0.00 36.38 32.41 1jxf s VAL 48 CO 0.00 0.00 1.05 -1.81 -3.33 0.00 0.00 175.10 171.01 1jxf s ASP 49 N -3.83 7.23 0.49 3.54 1.11 -1.26 -4.72 116.67 119.24 1jxf s ASP 49 Ca 0.13 2.13 0.20 0.00 0.18 0.00 0.00 52.55 55.19 1jxf s ASP 49 Cb 0.03 -2.61 1.25 0.00 1.07 0.00 0.00 42.92 42.67 1jxf s ASP 49 CO 0.07 -0.16 2.06 0.00 1.18 0.00 0.00 175.17 178.32 1jxf h ALA 50 N 3.55 1.60 0.52 5.23 0.00 -1.96 0.14 119.26 128.35 1jxf h ALA 50 Ca -0.47 -0.11 -0.03 0.00 0.00 0.00 0.00 54.91 54.30 1jxf h ALA 50 Cb 1.21 -0.02 0.01 0.00 0.00 0.00 0.00 17.79 18.98 1jxf h ALA 50 CO 0.66 0.15 -0.25 -0.44 0.00 0.00 0.00 179.25 179.38 1jxf h ASP 51 N 0.00 -0.59 -0.04 0.00 3.32 -1.98 0.35 116.42 117.48 1jxf h ASP 51 Ca -0.00 0.02 0.01 0.00 0.02 0.00 0.00 57.03 57.08 1jxf h ASP 51 Cb 0.25 0.15 -0.00 0.00 0.22 0.00 0.00 39.33 39.95 1jxf h ASP 51 CO 0.02 -0.21 0.04 0.00 -1.72 0.00 0.00 179.24 177.37 1jxf h THR 52 N -1.11 0.47 0.00 0.35 1.03 -1.91 0.36 112.91 112.09 1jxf h THR 52 Ca -0.07 0.00 -0.02 0.00 -0.01 0.00 0.00 66.41 66.31 1jxf h THR 52 Cb 0.53 0.96 -0.00 0.00 -1.07 0.00 0.00 68.15 68.57 1jxf h THR 52 CO 0.12 0.00 -0.58 0.00 -0.01 0.00 0.00 175.52 175.04 1jxf h ALA 53 N 1.94 0.73 0.20 0.00 0.00 -0.63 -2.83 119.26 118.67 1jxf h ALA 53 Ca 0.02 -0.11 -0.01 0.00 0.00 0.00 0.00 54.91 54.81 1jxf h ALA 53 Cb 0.11 0.02 0.00 0.00 0.00 0.00 0.00 17.79 17.91 1jxf h ALA 53 CO -0.00 0.13 -0.10 0.00 0.00 0.00 0.00 179.25 179.28 1jxf h ALA 54 N 1.91 -0.27 -0.31 0.00 0.00 0.39 1.04 119.26 122.01 1jxf h ALA 54 Ca -0.01 -0.14 -0.13 0.00 0.00 0.00 0.00 54.91 54.62 1jxf h ALA 54 Cb 1.08 0.10 -0.01 0.00 0.00 0.00 0.00 17.79 18.97 1jxf h ALA 54 CO 0.01 -0.54 -0.35 -0.22 0.00 0.00 0.00 179.25 178.15 1jxf h LYS 55 N -0.49 0.70 0.00 0.00 1.63 -1.62 -2.26 116.57 114.53 1jxf h LYS 55 Ca -0.03 -0.33 -0.03 0.00 -0.85 0.00 0.00 60.65 59.41 1jxf h LYS 55 Cb 0.37 -0.00 -0.00 0.00 -0.60 0.00 0.00 32.23 31.99 1jxf h LYS 55 CO 0.05 0.94 -0.15 -0.07 -3.45 0.00 0.00 179.45 176.77 1jxf h LEU 56 N 0.58 0.00-10.27 5.20 3.38 -1.36 -3.44 115.31 109.41 1jxf h LEU 56 Ca 0.06 0.00 -0.49 0.00 0.09 0.00 0.00 57.88 57.54 1jxf h LEU 56 Cb 0.87 0.00 0.03 0.00 0.09 0.00 0.00 40.66 41.65 1jxf h LEU 56 CO 0.08 0.15 0.35 -0.44 0.09 0.00 0.00 178.44 178.66 1jxf s SER 57 N -6.03 6.42 -0.30 -0.43 0.01 0.36 -4.69 113.70 109.03 1jxf s SER 57 Ca 0.01 1.41 -0.02 0.00 1.31 0.00 0.00 55.95 58.66 1jxf s SER 57 Cb 0.10 -2.45 0.10 0.00 0.21 0.00 0.00 66.02 63.97 1jxf s SER 57 CO 0.60 -0.69 0.10 -1.00 0.41 0.00 0.00 173.24 172.67 1jxf s HIS 58 N -2.84 1.31 -0.15 2.43 3.76 0.40 -4.89 115.29 115.31 1jxf s HIS 58 Ca 0.56 -1.48 -0.18 0.00 -0.15 0.00 0.00 55.06 53.81 1jxf s HIS 58 Cb -0.10 -1.47 -0.15 0.00 1.11 0.00 0.00 32.58 31.96 1jxf s HIS 58 CO 0.42 -0.86 0.31 0.87 -0.85 0.00 0.00 174.74 174.63 1jxf h LYS 59 N 8.18 0.00 -5.51 1.40 1.57 -1.92 -2.86 116.57 117.43 1jxf h LYS 59 Ca -0.15 0.00 -0.63 0.00 -1.87 0.00 0.00 60.65 57.99 1jxf h LYS 59 Cb 1.02 0.00 -0.06 0.00 0.08 0.00 0.00 32.23 33.26 1jxf h LYS 59 CO 0.46 0.66 1.54 0.41 -0.57 0.00 0.00 179.45 181.95 1jxf n GLY 60 N 1.59 -0.31 3.00 3.86 0.00 -1.26 -4.85 105.19 107.23 1jxf n GLY 60 Ca -0.14 1.13 -0.17 0.00 0.00 0.00 0.00 46.02 46.84 1jxf n GLY 60 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 1jxf n LEU 61 N 9.05 -1.09 -3.76 0.99 7.99 -1.26 -4.89 117.00 124.03 1jxf n LEU 61 Ca 0.60 -0.47 -0.13 0.00 -0.01 0.00 0.00 56.01 56.01 1jxf n LEU 61 Cb 0.00 -0.77 -0.13 0.00 -0.11 0.00 0.00 43.42 42.41 1jxf n LEU 61 CO 0.91 -3.42 -0.16 0.00 -1.51 0.00 0.00 177.39 173.20 1jxf s ALA 62 N -2.06 -0.45 -0.26 -1.18 0.00 -1.26 -4.97 121.76 111.58 1jxf s ALA 62 Ca 0.37 0.74 0.16 0.00 0.00 0.00 0.00 51.96 53.22 1jxf s ALA 62 Cb -0.06 -0.46 0.48 0.00 0.00 0.00 0.00 23.12 23.07 1jxf s ALA 62 CO 0.31 -0.15 1.15 1.19 0.00 0.00 0.00 175.76 178.26 1jxf n PHE 63 N 3.75 1.85 -3.74 0.00 3.01 -1.26 -3.50 117.46 117.58 1jxf n PHE 63 Ca -0.21 -2.11 -0.16 0.00 1.01 0.00 0.00 57.45 55.99 1jxf n PHE 63 Cb 0.55 -0.28 -0.16 0.00 -0.01 0.00 0.00 39.48 39.58 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 -3.58 -0.02 -1.18 4.37 0.00 -1.26 -5.07 121.76 115.01 1jxf s ALA 64 Ca 0.38 0.42 -0.11 0.00 0.00 0.00 0.00 51.96 52.65 1jxf s ALA 64 Cb 0.36 -0.41 0.21 0.00 0.00 0.00 0.00 23.12 23.28 1jxf s ALA 64 CO -0.01 -0.22 1.41 0.00 0.00 0.00 0.00 175.76 176.94 1jxf n ALA 65 N 4.46 4.29 0.00 0.00 0.00 -1.26 -3.84 120.51 124.16 1jxf n ALA 65 Ca -0.22 -4.42 0.00 0.00 0.00 0.00 0.00 53.44 48.80 1jxf n ALA 65 Cb 0.50 -2.82 0.00 0.00 0.00 0.00 0.00 19.45 17.14 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 3.28 0.26 3.80 0.00 0.00 -1.26 -5.03 105.19 106.23 1jxf n GLY 66 Ca 0.33 -0.01 -0.34 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 3.62 -0.01 1.61 0.41 -1.25 -4.80 118.70 118.29 1jxf s GLU 67 Ca 0.00 1.32 0.02 0.00 -0.41 0.00 0.00 54.97 55.89 1jxf s GLU 67 Cb 0.00 -2.07 -0.00 0.00 -1.78 0.00 0.00 34.13 30.28 1jxf s GLU 67 CO 0.00 -0.57 -0.06 -1.12 -0.49 0.00 0.00 175.26 173.02 1jxf s SER 68 N -2.25 0.68 0.79 -0.19 0.01 -1.26 -2.97 113.70 108.52 1jxf s SER 68 Ca 0.66 -0.10 -0.11 0.00 1.31 0.00 0.00 55.95 57.71 1jxf s SER 68 Cb -0.17 -0.09 0.08 0.00 0.21 0.00 0.00 66.02 66.06 1jxf s SER 68 CO 0.26 0.06 1.15 -0.36 0.41 0.00 0.00 173.24 174.76 1jxf s PHE 69 N -0.09 2.85 0.00 2.43 0.08 -0.96 -4.78 117.98 117.52 1jxf s PHE 69 Ca 0.02 0.65 -0.01 0.00 0.12 0.00 0.00 56.93 57.70 1jxf s PHE 69 Cb -0.03 -3.46 -0.01 0.00 -0.57 0.00 0.00 43.02 38.95 1jxf s PHE 69 CO -0.00 -1.75 0.02 0.95 -0.10 0.00 0.00 175.22 174.34 1jxf s THR 70 N -3.52 0.05 0.06 0.64 -4.23 -1.26 -2.10 115.64 105.29 1jxf s THR 70 Ca 0.62 -0.41 -0.03 0.00 -1.18 0.00 0.00 61.69 60.70 1jxf s THR 70 Cb -0.10 -0.17 -0.03 0.00 1.34 0.00 0.00 72.50 73.54 1jxf s THR 70 CO 0.48 -0.22 0.03 -0.94 -0.54 0.00 0.00 174.62 173.43 1jxf s SER 71 N -0.67 0.39 -0.17 3.99 1.04 -0.92 -4.97 113.70 112.39 1jxf s SER 71 Ca -0.07 -0.92 -0.03 0.00 0.48 0.00 0.00 55.95 55.40 1jxf s SER 71 Cb -0.05 0.24 -0.02 0.00 0.10 0.00 0.00 66.02 66.29 1jxf s SER 71 CO -0.00 -0.64 -0.05 -0.89 0.98 0.00 0.00 173.24 172.63 1jxf s THR 72 N -3.91 3.64 -0.76 2.02 2.01 -1.26 -1.99 115.64 115.39 1jxf s THR 72 Ca 0.07 -0.44 0.00 0.00 0.31 0.00 0.00 61.69 61.64 1jxf s THR 72 Cb 0.07 -2.60 0.36 0.00 0.01 0.00 0.00 72.50 70.34 1jxf s THR 72 CO -0.10 0.48 1.69 0.49 -0.69 0.00 0.00 174.62 176.50 1jxf n PHE 73 N 3.83 3.13 0.15 4.92 3.01 0.70 -4.75 117.46 128.46 1jxf n PHE 73 Ca -0.18 -2.68 -0.07 0.00 1.01 0.00 0.00 57.45 55.53 1jxf n PHE 73 Cb 0.52 -0.87 -0.03 0.00 -0.01 0.00 0.00 39.48 39.09 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 2.25 0.00 -2.58 4.37 2.02 -1.86 0.68 112.91 117.79 1jxf h THR 74 Ca 0.47 -0.53 -0.55 0.00 0.77 0.00 0.00 66.41 66.57 1jxf h THR 74 Cb 0.32 0.00 -0.01 0.00 -1.74 0.00 0.00 68.15 66.73 1jxf h THR 74 CO 1.21 0.00 1.11 -1.61 0.37 0.00 0.00 175.52 176.60 1jxf s GLU 75 N -3.06 4.13 -0.52 6.66 8.01 -1.26 -3.99 118.70 128.67 1jxf s GLU 75 Ca -0.07 2.20 -0.28 0.00 0.01 0.00 0.00 54.97 56.83 1jxf s GLU 75 Cb 0.01 -4.02 0.01 0.00 -4.31 0.00 0.00 34.13 25.82 1jxf s GLU 75 CO 0.20 -0.91 1.47 -1.25 0.01 0.00 0.00 175.26 174.78 1jxf s PRO 76 N 4.17 3.32 0.00 0.39 0.04 -1.26 -4.84 135.00 136.82 1jxf s PRO 76 Ca 0.75 0.64 0.00 0.00 0.04 0.00 0.00 61.00 62.43 1jxf s PRO 76 Cb -0.34 -4.12 0.00 0.00 0.04 0.00 0.00 34.50 30.08 1jxf s PRO 76 CO 0.31 -1.90 0.00 0.41 0.04 0.00 0.00 177.00 175.86 1jxf n GLY 77 N 5.26 3.84 2.57 0.56 0.00 -1.26 -4.96 105.19 111.20 1jxf n GLY 77 Ca 0.15 -0.56 -0.29 0.00 0.00 0.00 0.00 46.02 45.32 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 0.12 0.17 2.61 2.01 -1.26 -2.56 115.64 116.27 1jxf s THR 78 Ca 0.00 -0.95 -0.14 0.00 0.31 0.00 0.00 61.69 60.91 1jxf s THR 78 Cb 0.00 -1.12 -0.07 0.00 0.01 0.00 0.00 72.50 71.32 1jxf s THR 78 CO 0.00 -0.74 0.57 -0.31 -0.69 0.00 0.00 174.62 173.45 1jxf s TYR 79 N 1.94 3.59 -0.20 4.92 1.51 -1.16 -4.11 117.35 123.83 1jxf s TYR 79 Ca 0.10 1.08 -0.01 0.00 -1.01 0.00 0.00 57.07 57.23 1jxf s TYR 79 Cb -0.17 -2.39 0.05 0.00 -0.11 0.00 0.00 41.96 39.34 1jxf s TYR 79 CO -0.32 0.40 -0.02 0.99 -1.11 0.00 0.00 175.55 175.48 1jxf s THR 80 N -1.51 1.04 -0.05 -0.71 2.01 -1.26 -0.99 115.64 114.16 1jxf s THR 80 Ca 0.40 -0.78 0.03 0.00 0.31 0.00 0.00 61.69 61.65 1jxf s THR 80 Cb -0.15 -1.35 -0.03 0.00 0.01 0.00 0.00 72.50 70.99 1jxf s THR 80 CO 0.19 -0.05 -0.14 -0.72 -0.69 0.00 0.00 174.62 173.21 1jxf s TYR 81 N 1.64 2.71 0.34 4.92 1.13 -1.25 -1.87 117.35 124.96 1jxf s TYR 81 Ca -0.02 -0.19 0.05 0.00 -1.41 0.00 0.00 57.07 55.51 1jxf s TYR 81 Cb -0.17 -1.64 -0.03 0.00 -1.10 0.00 0.00 41.96 39.02 1jxf s TYR 81 CO -0.07 0.16 0.22 1.52 -2.51 0.00 0.00 175.55 174.87 1jxf s TYR 82 N -0.66 1.71 0.05 -3.49 -0.85 -0.96 -1.08 117.35 112.06 1jxf s TYR 82 Ca 0.10 -1.53 -0.28 0.00 -0.52 0.00 0.00 57.07 54.85 1jxf s TYR 82 Cb -0.11 -0.83 -0.05 0.00 0.38 0.00 0.00 41.96 41.35 1jxf s TYR 82 CO 0.01 -0.68 0.88 0.00 -1.52 0.00 0.00 175.55 174.24 1jxf h GLU 84 N 6.01 -0.06 -0.02 0.00 5.08 -1.95 0.51 114.58 124.16 1jxf h GLU 84 Ca -0.43 0.00 -0.09 0.00 -1.00 0.00 0.00 59.36 57.85 1jxf h GLU 84 Cb 1.21 0.01 0.01 0.00 0.50 0.00 0.00 28.75 30.48 1jxf h GLU 84 CO 0.73 -0.04 -0.33 -1.00 -1.00 0.00 0.00 179.01 177.36 1jxf h PRO 85 N -0.06 0.26 -1.52 2.33 0.13 -1.94 -3.25 132.00 127.94 1jxf h PRO 85 Ca 0.06 -0.25 -0.49 0.00 -0.87 0.00 0.00 66.00 64.45 1jxf h PRO 85 Cb 0.15 0.07 -0.20 0.00 0.13 0.00 0.00 31.00 31.15 1jxf h PRO 85 CO -0.13 0.95 0.59 0.72 -0.23 0.00 0.00 178.00 179.89 1jxf n HIS 86 N -4.43 2.11 0.10 1.56 8.25 -1.17 -4.52 115.22 117.11 1jxf n HIS 86 Ca -0.09 -2.27 -0.13 0.00 -0.26 0.00 0.00 57.72 54.96 1jxf n HIS 86 Cb 0.53 -1.19 -0.08 0.00 1.12 0.00 0.00 29.99 30.37 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 2.04 -0.26 -1.88 -0.41 1.12 -0.01 -3.31 114.38 111.67 1jxf h ARG 87 Ca 0.42 0.02 -0.68 0.00 -1.11 0.00 0.00 59.98 58.62 1jxf h ARG 87 Cb 0.77 0.06 -0.35 0.00 -0.01 0.00 0.00 29.97 30.45 1jxf h ARG 87 CO 1.06 0.10 0.16 0.41 -3.11 0.00 0.00 179.97 178.59 1jxf n GLY 88 N -0.10 5.80 0.19 2.80 0.00 -1.26 -4.50 105.19 108.12 1jxf n GLY 88 Ca -0.09 -2.64 0.00 0.00 0.00 0.00 0.00 46.02 43.29 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 -0.42 2.18 0.00 4.61 0.00 -1.25 -5.04 120.51 120.59 1jxf n ALA 89 Ca 0.45 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.89 1jxf n ALA 89 Cb 0.42 0.47 0.00 0.00 0.00 0.00 0.00 19.45 20.33 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 3.28 0.08 2.69 0.00 0.00 -1.26 -5.14 105.19 104.84 1jxf n GLY 90 Ca 0.00 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 45.81 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 0.29 0.22 1.61 -2.45 -1.25 -5.01 119.30 112.71 1jxf s MET 91 Ca 0.00 -0.29 -0.07 0.00 -1.25 0.00 0.00 55.69 54.08 1jxf s MET 91 Cb 0.00 -0.82 -0.02 0.00 1.25 0.00 0.00 34.83 35.24 1jxf s MET 91 CO 0.00 -1.03 0.30 0.08 1.05 0.00 0.00 175.02 175.42 1jxf s VAL 92 N 2.24 0.01 0.32 10.11 1.01 -1.26 -3.22 120.40 129.61 1jxf s VAL 92 Ca 0.10 -1.68 0.04 0.00 0.00 0.00 0.00 61.98 60.43 1jxf s VAL 92 Cb -0.15 -2.30 -0.03 0.00 0.00 0.00 0.00 36.38 33.89 1jxf s VAL 92 CO -0.33 -0.03 0.17 -0.83 0.00 0.00 0.00 175.10 174.08 1jxf s GLY 93 N -3.08 2.17 -0.07 4.51 0.00 -0.24 -4.65 107.32 105.95 1jxf s GLY 93 Ca 0.29 -1.73 -0.05 0.00 0.00 0.00 0.00 44.72 43.23 1jxf s GLY 93 CO 0.10 -1.60 0.18 1.25 0.00 0.00 0.00 173.10 173.02 1jxf s LYS 94 N -3.75 0.17 0.11 2.90 2.20 0.18 -3.77 119.74 117.77 1jxf s LYS 94 Ca 0.35 0.34 0.10 0.00 -0.36 0.00 0.00 55.97 56.40 1jxf s LYS 94 Cb 0.04 -0.03 -0.04 0.00 -1.51 0.00 0.00 37.83 36.29 1jxf s LYS 94 CO 0.19 -0.10 -0.26 0.08 -0.36 0.00 0.00 175.35 174.90 1jxf s VAL 95 N 0.67 2.14 -0.13 4.02 1.01 -0.16 -3.44 120.40 124.51 1jxf s VAL 95 Ca -0.05 -1.63 -0.03 0.00 0.00 0.00 0.00 61.98 60.27 1jxf s VAL 95 Cb -0.06 -1.88 0.05 0.00 0.00 0.00 0.00 36.38 34.48 1jxf s VAL 95 CO -0.03 0.13 0.06 -0.69 0.00 0.00 0.00 175.10 174.57 1jxf s VAL 96 N -1.01 0.07 -0.02 2.92 1.01 -0.98 -3.01 120.40 119.39 1jxf s VAL 96 Ca 0.12 -0.05 -0.10 0.00 0.00 0.00 0.00 61.98 61.96 1jxf s VAL 96 Cb -0.10 -0.54 -0.05 0.00 0.00 0.00 0.00 36.38 35.69 1jxf s VAL 96 CO 0.05 -0.09 0.30 -0.69 0.00 0.00 0.00 175.10 174.67 1jxf s VAL 97 N 2.08 5.24 -2.54 2.92 1.01 -1.06 -3.04 120.40 125.00 1jxf s VAL 97 Ca 0.03 0.43 0.28 0.00 0.00 0.00 0.00 61.98 62.71 1jxf s VAL 97 Cb -0.15 -3.58 0.52 0.00 0.00 0.00 0.00 36.38 33.17 1jxf s VAL 97 CO -0.07 0.48 1.71 -0.67 0.00 0.00 0.00 175.10 176.56