#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 6.26 -0.05 0.00 2.20 -1.26 -4.78 114.94 117.31 1jxf s ASN 2 Ca 0.00 0.50 -0.02 0.00 -0.94 0.00 0.00 52.86 52.40 1jxf s ASN 2 Cb 0.00 -2.02 -0.04 0.00 -2.00 0.00 0.00 41.25 37.19 1jxf s ASN 2 CO 0.00 -0.36 0.07 0.00 -2.94 0.00 0.00 177.10 173.87 1jxf s ALA 3 N -2.39 3.57 -0.08 3.54 0.00 -1.21 -5.01 121.76 120.18 1jxf s ALA 3 Ca 0.42 -0.80 0.05 0.00 0.00 0.00 0.00 51.96 51.62 1jxf s ALA 3 Cb -0.10 -1.64 -0.00 0.00 0.00 0.00 0.00 23.12 21.38 1jxf s ALA 3 CO 0.37 0.65 -0.24 0.99 0.00 0.00 0.00 175.76 177.53 1jxf s THR 4 N -1.08 2.03 -0.10 0.00 2.01 -1.26 -0.50 115.64 116.74 1jxf s THR 4 Ca 0.19 -1.02 -0.04 0.00 0.31 0.00 0.00 61.69 61.13 1jxf s THR 4 Cb -0.12 -1.74 0.05 0.00 0.01 0.00 0.00 72.50 70.70 1jxf s THR 4 CO 0.09 0.56 0.17 -0.69 -0.69 0.00 0.00 174.62 174.06 1jxf s VAL 5 N 0.17 -0.28 0.24 3.82 1.01 -0.74 -4.47 120.40 120.15 1jxf s VAL 5 Ca -0.14 0.32 -0.12 0.00 0.00 0.00 0.00 61.98 62.04 1jxf s VAL 5 Cb -0.16 -0.33 -0.08 0.00 0.00 0.00 0.00 36.38 35.81 1jxf s VAL 5 CO 0.07 0.12 0.60 -1.59 0.00 0.00 0.00 175.10 174.30 1jxf s LYS 6 N 2.31 3.89 -0.09 2.72 -2.85 -1.01 -2.52 119.74 122.18 1jxf s LYS 6 Ca 0.03 0.42 -0.28 0.00 -1.00 0.00 0.00 55.97 55.14 1jxf s LYS 6 Cb -0.12 -2.65 -0.24 0.00 -2.06 0.00 0.00 37.83 32.76 1jxf s LYS 6 CO -0.06 0.31 0.96 0.52 0.10 0.00 0.00 175.35 177.17 1jxf h MET 7 N 2.66 0.01 0.00 1.78 2.86 -1.66 -3.30 114.93 117.28 1jxf h MET 7 Ca -0.47 -0.01 0.00 0.00 -2.06 0.00 0.00 59.70 57.16 1jxf h MET 7 Cb 1.17 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.84 1jxf h MET 7 CO 0.68 0.82 0.00 0.41 1.06 0.00 0.00 176.91 179.87 1jxf n GLY 8 N 1.10 1.51 3.02 8.32 0.00 -1.26 -3.67 105.19 114.21 1jxf n GLY 8 Ca -0.09 -0.12 -0.10 0.00 0.00 0.00 0.00 46.02 45.70 1jxf n GLY 8 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1jxf s SER 9 N 0.07 0.15 -1.15 1.61 1.04 0.29 -4.02 113.70 111.69 1jxf s SER 9 Ca 0.00 -0.35 -0.13 0.00 0.48 0.00 0.00 55.95 55.95 1jxf s SER 9 Cb 0.00 0.14 -0.07 0.00 0.10 0.00 0.00 66.02 66.19 1jxf s SER 9 CO 0.00 -0.30 2.27 -0.67 0.98 0.00 0.00 173.24 175.52 1jxf n ASP 10 N 1.68 4.90 0.04 7.02 2.03 -1.26 -3.40 116.55 127.56 1jxf n ASP 10 Ca -0.23 -2.58 0.00 0.00 0.52 0.00 0.00 54.79 52.50 1jxf n ASP 10 Cb 0.56 -1.32 0.00 0.00 -0.72 0.00 0.00 41.12 39.63 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 5.34 -0.76 0.00 1.67 2.88 -1.26 -5.04 113.62 116.45 1jxf n SER 11 Ca 0.55 0.33 0.00 0.00 -1.33 0.00 0.00 58.87 58.42 1jxf n SER 11 Cb 0.28 0.95 0.00 0.00 -0.75 0.00 0.00 64.21 64.69 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 -1.33 0.00 2.94 0.46 0.00 -1.22 -4.99 105.19 101.05 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 -0.68 4.61 0.00 -1.26 -4.96 121.76 119.10 1jxf s ALA 13 Ca 0.00 0.77 -0.27 0.00 0.00 0.00 0.00 51.96 52.45 1jxf s ALA 13 Cb 0.00 -0.78 0.03 0.00 0.00 0.00 0.00 23.12 22.37 1jxf s ALA 13 CO 0.00 -0.45 1.24 -0.48 0.00 0.00 0.00 175.76 176.07 1jxf s LEU 14 N 1.95 3.29 -0.05 0.00 0.05 -1.26 -0.54 118.68 122.11 1jxf s LEU 14 Ca -0.02 -0.25 -0.02 0.00 0.05 0.00 0.00 54.13 53.89 1jxf s LEU 14 Cb -0.12 -2.79 0.03 0.00 -2.05 0.00 0.00 46.19 41.27 1jxf s LEU 14 CO -0.07 -1.70 0.12 0.68 -0.55 0.00 0.00 176.35 174.83 1jxf s VAL 15 N 5.42 -0.04 -0.67 1.48 -7.23 -1.24 -4.97 120.40 113.15 1jxf s VAL 15 Ca 0.38 0.15 -0.26 0.00 -1.81 0.00 0.00 61.98 60.44 1jxf s VAL 15 Cb -0.08 -0.19 0.04 0.00 0.56 0.00 0.00 36.38 36.71 1jxf s VAL 15 CO 0.19 0.06 1.15 -0.36 -0.31 0.00 0.00 175.10 175.83 1jxf s PHE 16 N 0.92 2.49 -0.07 2.82 0.08 -1.25 -4.04 117.98 118.93 1jxf s PHE 16 Ca -0.07 -0.05 -0.06 0.00 0.12 0.00 0.00 56.93 56.87 1jxf s PHE 16 Cb -0.09 -4.47 0.03 0.00 -0.57 0.00 0.00 43.02 37.91 1jxf s PHE 16 CO -0.04 -1.80 0.19 -2.00 -0.10 0.00 0.00 175.22 171.47 1jxf s GLU 17 N 5.01 0.19 0.11 0.44 2.12 -1.24 -2.29 118.70 123.04 1jxf s GLU 17 Ca 0.33 0.32 -0.30 0.00 0.36 0.00 0.00 54.97 55.69 1jxf s GLU 17 Cb -0.10 0.01 -0.06 0.00 0.26 0.00 0.00 34.13 34.24 1jxf s GLU 17 CO 0.17 -0.07 1.14 -1.25 -0.54 0.00 0.00 175.26 174.70 1jxf s PRO 18 N 0.50 4.51 0.36 4.30 0.04 -1.26 -2.41 135.00 141.03 1jxf s PRO 18 Ca -0.03 1.73 0.03 0.00 0.04 0.00 0.00 61.00 62.77 1jxf s PRO 18 Cb -0.05 -3.32 0.66 0.00 0.04 0.00 0.00 34.50 31.83 1jxf s PRO 18 CO -0.02 -0.09 2.01 0.66 0.04 0.00 0.00 177.00 179.59 1jxf h SER 19 N 5.98 0.71 -3.27 6.66 4.64 -1.80 -3.40 113.55 123.06 1jxf h SER 19 Ca -0.43 -0.02 -0.68 0.00 -0.47 0.00 0.00 61.79 60.20 1jxf h SER 19 Cb 1.21 -0.18 -0.33 0.00 -0.31 0.00 0.00 62.40 62.80 1jxf h SER 19 CO 0.77 0.51 -0.87 -0.89 -0.87 0.00 0.00 176.83 175.47 1jxf s THR 20 N -5.71 2.09 0.01 2.95 2.01 -1.26 0.16 115.64 115.89 1jxf s THR 20 Ca -0.10 -0.99 0.00 0.00 0.31 0.00 0.00 61.69 60.92 1jxf s THR 20 Cb 0.18 -1.82 -0.01 0.00 0.01 0.00 0.00 72.50 70.86 1jxf s THR 20 CO 0.76 0.55 -0.03 0.68 -0.69 0.00 0.00 174.62 175.90 1jxf s VAL 21 N 0.57 0.14 -0.12 3.82 -7.23 -1.22 -5.05 120.40 111.31 1jxf s VAL 21 Ca -0.13 -0.54 -0.02 0.00 -1.81 0.00 0.00 61.98 59.48 1jxf s VAL 21 Cb -0.17 -0.22 0.04 0.00 0.56 0.00 0.00 36.38 36.60 1jxf s VAL 21 CO 0.04 -0.25 0.02 -0.89 -0.31 0.00 0.00 175.10 173.71 1jxf s THR 22 N -0.81 0.38 0.52 5.32 2.01 -1.26 -2.23 115.64 119.57 1jxf s THR 22 Ca -0.08 -0.11 0.00 0.00 0.31 0.00 0.00 61.69 61.81 1jxf s THR 22 Cb -0.06 -0.69 0.00 0.00 0.01 0.00 0.00 72.50 71.76 1jxf s THR 22 CO -0.00 0.06 0.02 2.30 -0.69 0.00 0.00 174.62 176.31 1jxf n ILE 23 N 5.13 0.00 -1.60 1.82 -5.35 -1.20 -5.00 119.36 113.16 1jxf n ILE 23 Ca -0.08 -2.44 -0.29 0.00 -0.27 0.00 0.00 62.75 59.67 1jxf n ILE 23 Cb 0.49 0.47 0.17 0.00 -1.74 0.00 0.00 39.64 39.03 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 -3.89 0.47 -0.18 6.28 -0.14 -1.26 -0.63 119.74 120.38 1jxf s LYS 24 Ca 0.02 -0.06 -0.16 0.00 -1.36 0.00 0.00 55.97 54.40 1jxf s LYS 24 Cb -0.00 -1.79 -0.04 0.00 -1.68 0.00 0.00 37.83 34.31 1jxf s LYS 24 CO 0.01 -2.58 0.39 0.00 -0.76 0.00 0.00 175.35 172.40 1jxf s ALA 25 N -3.46 3.55 0.00 5.17 0.00 -1.17 -3.88 121.76 121.97 1jxf s ALA 25 Ca 0.69 -0.48 0.00 0.00 0.00 0.00 0.00 51.96 52.17 1jxf s ALA 25 Cb -0.09 -2.59 0.00 0.00 0.00 0.00 0.00 23.12 20.44 1jxf s ALA 25 CO 0.53 -0.20 0.00 0.41 0.00 0.00 0.00 175.76 176.51 1jxf n GLY 26 N 3.76 2.67 3.93 0.00 0.00 -0.03 -4.94 105.19 110.58 1jxf n GLY 26 Ca -0.09 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.63 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 -0.54 0.47 0.34 1.61 2.56 -1.23 -4.59 118.70 117.31 1jxf s GLU 27 Ca 0.00 -0.47 0.05 0.00 0.00 0.00 0.00 54.97 54.54 1jxf s GLU 27 Cb 0.00 -1.83 -0.07 0.00 2.00 0.00 0.00 34.13 34.23 1jxf s GLU 27 CO 0.00 -2.52 0.04 -1.83 -0.56 0.00 0.00 175.26 170.38 1jxf s GLU 28 N -5.93 1.70 -0.01 4.30 1.03 -1.26 0.13 118.70 118.67 1jxf s GLU 28 Ca 0.75 -1.94 0.07 0.00 0.03 0.00 0.00 54.97 53.88 1jxf s GLU 28 Cb -0.03 -1.05 -0.02 0.00 -0.80 0.00 0.00 34.13 32.23 1jxf s GLU 28 CO 0.54 -0.14 -0.22 0.08 -1.33 0.00 0.00 175.26 174.19 1jxf s VAL 29 N -3.15 1.72 0.08 1.83 1.01 0.10 -3.36 120.40 118.64 1jxf s VAL 29 Ca 0.36 -0.99 0.05 0.00 0.00 0.00 0.00 61.98 61.40 1jxf s VAL 29 Cb 0.09 -1.44 -0.04 0.00 0.00 0.00 0.00 36.38 34.98 1jxf s VAL 29 CO 0.16 0.44 -0.02 -0.75 0.00 0.00 0.00 175.10 174.93 1jxf s LYS 30 N -0.64 2.51 0.13 2.72 2.20 0.34 -1.11 119.74 125.90 1jxf s LYS 30 Ca 0.08 -0.84 0.09 0.00 -0.36 0.00 0.00 55.97 54.94 1jxf s LYS 30 Cb -0.08 -2.52 -0.04 0.00 -1.51 0.00 0.00 37.83 33.68 1jxf s LYS 30 CO -0.00 0.54 -0.21 -1.58 -0.36 0.00 0.00 175.35 173.74 1jxf s TRP 31 N -1.27 1.92 -0.05 4.03 0.51 -0.37 -1.80 118.94 121.92 1jxf s TRP 31 Ca 0.24 -0.42 -0.02 0.00 -2.12 0.00 0.00 56.10 53.79 1jxf s TRP 31 Cb -0.12 -1.02 0.04 0.00 -0.81 0.00 0.00 33.47 31.56 1jxf s TRP 31 CO 0.17 0.28 0.09 0.08 -0.51 0.00 0.00 176.95 177.06 1jxf s VAL 32 N -1.41 -0.11 0.70 4.03 1.01 -1.05 -3.15 120.40 120.42 1jxf s VAL 32 Ca 0.11 0.29 -0.10 0.00 0.00 0.00 0.00 61.98 62.28 1jxf s VAL 32 Cb -0.09 -0.18 0.03 0.00 0.00 0.00 0.00 36.38 36.14 1jxf s VAL 32 CO 0.06 0.12 1.06 0.21 0.00 0.00 0.00 175.10 176.55 1jxf s ASN 33 N 1.64 5.23 0.00 3.32 2.47 -1.18 -1.91 114.94 124.51 1jxf s ASN 33 Ca -0.03 0.91 0.00 0.00 0.42 0.00 0.00 52.86 54.16 1jxf s ASN 33 Cb -0.12 -1.67 0.00 0.00 -1.45 0.00 0.00 41.25 38.01 1jxf s ASN 33 CO -0.04 -1.42 0.00 0.59 -3.72 0.00 0.00 177.10 172.51 1jxf n ASN 34 N -2.97 0.00 -3.64 -4.21 3.02 -1.26 -4.88 115.26 101.32 1jxf n ASN 34 Ca 0.07 0.00 -0.19 0.00 -0.03 0.00 0.00 54.58 54.42 1jxf n ASN 34 Cb 0.58 0.00 -0.08 0.00 -0.61 0.00 0.00 39.78 39.67 1jxf n ASN 34 CO 0.00 0.00 0.00 -0.54 -2.62 0.00 0.00 177.26 174.10 1jxf s LYS 35 N 0.00 1.69 -0.78 3.52 -0.14 -1.26 -4.93 119.74 117.84 1jxf s LYS 35 Ca 0.00 -1.98 -0.02 0.00 -1.36 0.00 0.00 55.97 52.61 1jxf s LYS 35 Cb 0.00 0.15 -0.02 0.00 -1.68 0.00 0.00 37.83 36.27 1jxf s LYS 35 CO 0.00 -0.57 0.67 1.28 -0.76 0.00 0.00 175.35 175.96 1jxf n LEU 36 N -0.61 -3.96 -4.93 3.17 7.99 -1.26 -4.47 117.00 112.93 1jxf n LEU 36 Ca 0.04 -0.46 -0.25 0.00 -0.01 0.00 0.00 56.01 55.33 1jxf n LEU 36 Cb 0.63 -2.35 0.01 0.00 -0.11 0.00 0.00 43.42 41.60 1jxf n LEU 36 CO 0.33 0.17 0.35 -0.94 -1.51 0.00 0.00 177.39 175.79 1jxf s SER 37 N -3.62 5.98 0.76 -1.43 1.04 -1.26 -4.36 113.70 110.81 1jxf s SER 37 Ca 0.15 0.56 -0.11 0.00 0.48 0.00 0.00 55.95 57.03 1jxf s SER 37 Cb -0.02 -1.84 0.05 0.00 0.10 0.00 0.00 66.02 64.31 1jxf s SER 37 CO 0.51 -0.66 1.08 -2.16 0.98 0.00 0.00 173.24 172.99 1jxf s PRO 38 N -4.64 2.40 -0.19 4.02 0.04 -1.26 -5.15 135.00 130.22 1jxf s PRO 38 Ca 0.48 0.75 -0.05 0.00 0.04 0.00 0.00 61.00 62.22 1jxf s PRO 38 Cb -0.10 -1.95 0.07 0.00 0.04 0.00 0.00 34.50 32.56 1jxf s PRO 38 CO 0.41 -1.43 0.10 -1.01 0.04 0.00 0.00 177.00 175.11 1jxf s HIS 39 N -3.12 0.19 0.52 0.56 3.76 -1.25 -4.92 115.29 111.04 1jxf s HIS 39 Ca 0.60 -0.38 0.03 0.00 -0.15 0.00 0.00 55.06 55.16 1jxf s HIS 39 Cb -0.14 -0.71 0.03 0.00 1.11 0.00 0.00 32.58 32.87 1jxf s HIS 39 CO 0.54 -0.57 0.25 0.27 -0.85 0.00 0.00 174.74 174.39 1jxf n ASN 40 N 5.28 2.97 -3.79 1.40 6.94 -1.26 -3.98 115.26 122.81 1jxf n ASN 40 Ca -0.07 -2.98 -0.29 0.00 -0.02 0.00 0.00 54.58 51.22 1jxf n ASN 40 Cb 0.48 0.11 -0.16 0.00 -2.36 0.00 0.00 39.78 37.85 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 -2.72 0.96 -0.27 1.53 1.09 -1.08 -4.72 121.20 116.00 1jxf s ILE 41 Ca 0.19 -1.10 -0.03 0.00 -1.10 0.00 0.00 60.65 58.60 1jxf s ILE 41 Cb -0.02 -1.52 0.02 0.00 -1.06 0.00 0.00 42.46 39.89 1jxf s ILE 41 CO 0.12 -0.38 -0.01 0.68 -0.10 0.00 0.00 174.94 175.26 1jxf s VAL 42 N 1.62 3.26 -0.61 2.92 -7.23 -1.21 0.18 120.40 119.34 1jxf s VAL 42 Ca 0.02 -0.93 -0.18 0.00 -1.81 0.00 0.00 61.98 59.09 1jxf s VAL 42 Cb -0.18 -2.68 0.12 0.00 0.56 0.00 0.00 36.38 34.20 1jxf s VAL 42 CO -0.14 0.14 0.68 -0.36 -0.31 0.00 0.00 175.10 175.11 1jxf s PHE 43 N 1.38 3.09 -0.33 2.82 0.08 -1.26 -2.18 117.98 121.58 1jxf s PHE 43 Ca 0.01 -1.10 -0.29 0.00 0.12 0.00 0.00 56.93 55.67 1jxf s PHE 43 Cb -0.17 -3.98 0.00 0.00 -0.57 0.00 0.00 43.02 38.31 1jxf s PHE 43 CO -0.02 -1.24 1.39 0.00 -0.10 0.00 0.00 175.22 175.25 1jxf s ALA 44 N 2.35 3.24 -0.92 5.36 0.00 -0.87 -4.70 121.76 126.21 1jxf s ALA 44 Ca 0.11 0.06 -0.23 0.00 0.00 0.00 0.00 51.96 51.90 1jxf s ALA 44 Cb -0.24 -3.84 -0.23 0.00 0.00 0.00 0.00 23.12 18.81 1jxf s ALA 44 CO 0.04 -2.02 2.48 0.00 0.00 0.00 0.00 175.76 176.27 1jxf n ALA 45 N 8.17 0.61 -3.68 0.00 0.00 -1.26 -4.37 120.51 119.98 1jxf n ALA 45 Ca 0.16 -0.61 -0.27 0.00 0.00 0.00 0.00 53.44 52.72 1jxf n ALA 45 Cb 0.47 -2.50 -0.11 0.00 0.00 0.00 0.00 19.45 17.31 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 10.32 1.90 0.00 0.00 9.92 -1.26 -4.73 116.55 132.70 1jxf n ASP 46 Ca 0.62 -2.96 0.00 0.00 -0.53 0.00 0.00 54.79 51.92 1jxf n ASP 46 Cb 0.16 -0.68 0.00 0.00 -0.64 0.00 0.00 41.12 39.95 1jxf n ASP 46 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 1jxf n GLY 47 N 2.11 1.95 3.83 0.44 0.00 -1.26 -4.68 105.19 107.57 1jxf n GLY 47 Ca 0.24 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 46.04 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 -0.33 0.00 -1.53 1.61 3.14 -1.26 -4.80 118.33 115.16 1jxf n VAL 48 Ca 0.00 -2.02 -0.29 0.00 -2.96 0.00 0.00 64.34 59.07 1jxf n VAL 48 Cb 0.00 -0.32 0.15 0.00 -1.06 0.00 0.00 33.84 32.61 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 -4.41 3.29 -0.00 6.55 1.11 -1.26 -4.88 116.67 117.08 1jxf s ASP 49 Ca 0.48 0.89 -0.00 0.00 0.18 0.00 0.00 52.55 54.10 1jxf s ASP 49 Cb -0.04 -1.41 -0.00 0.00 1.07 0.00 0.00 42.92 42.54 1jxf s ASP 49 CO 0.31 -2.68 -0.00 0.00 1.18 0.00 0.00 175.17 173.97 1jxf h ALA 50 N -1.59 0.00 -0.94 5.23 0.00 -1.97 -2.76 119.26 117.22 1jxf h ALA 50 Ca -0.50 -0.04 0.28 0.00 0.00 0.00 0.00 54.91 54.65 1jxf h ALA 50 Cb 1.32 0.00 -0.15 0.00 0.00 0.00 0.00 17.79 18.97 1jxf h ALA 50 CO 0.58 0.00 0.39 -0.44 0.00 0.00 0.00 179.25 179.79 1jxf h ASP 51 N -0.01 0.24 -0.17 0.00 3.32 -1.98 1.00 116.42 118.83 1jxf h ASP 51 Ca 0.00 0.20 0.02 0.00 0.02 0.00 0.00 57.03 57.26 1jxf h ASP 51 Cb 0.00 0.21 -0.02 0.00 0.22 0.00 0.00 39.33 39.74 1jxf h ASP 51 CO 0.00 -0.15 0.06 0.74 -1.72 0.00 0.00 179.24 178.17 1jxf h THR 52 N 0.26 0.96 0.00 0.35 2.02 -1.97 -0.11 112.91 114.42 1jxf h THR 52 Ca 0.64 -0.05 0.00 0.00 0.77 0.00 0.00 66.41 67.78 1jxf h THR 52 Cb 1.39 0.81 0.00 0.00 -1.74 0.00 0.00 68.15 68.61 1jxf h THR 52 CO -0.64 0.03 0.00 0.00 0.37 0.00 0.00 175.52 175.28 1jxf n ALA 53 N -2.21 1.84 -0.08 6.16 0.00 0.19 -2.55 120.51 123.87 1jxf n ALA 53 Ca -0.03 0.06 -0.11 0.00 0.00 0.00 0.00 53.44 53.35 1jxf n ALA 53 Cb 0.06 -1.42 -0.05 0.00 0.00 0.00 0.00 19.45 18.05 1jxf n ALA 53 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1jxf h ALA 54 N 2.33 0.31 -0.18 0.00 0.00 0.26 1.40 119.26 123.38 1jxf h ALA 54 Ca 0.00 -0.21 -0.18 0.00 0.00 0.00 0.00 54.91 54.52 1jxf h ALA 54 Cb 0.48 -0.08 -0.00 0.00 0.00 0.00 0.00 17.79 18.18 1jxf h ALA 54 CO 0.00 0.03 -0.61 -0.22 0.00 0.00 0.00 179.25 178.45 1jxf h LYS 55 N 0.17 0.62 0.00 0.00 3.64 -1.27 -2.77 116.57 116.96 1jxf h LYS 55 Ca 0.06 -0.43 -0.04 0.00 -1.27 0.00 0.00 60.65 58.98 1jxf h LYS 55 Cb 0.40 0.06 -0.01 0.00 -0.41 0.00 0.00 32.23 32.28 1jxf h LYS 55 CO 0.01 1.04 -0.20 -0.07 -2.27 0.00 0.00 179.45 177.97 1jxf h LEU 56 N 0.46 0.00 -9.96 5.20 4.07 -1.34 -3.45 115.31 110.29 1jxf h LEU 56 Ca -0.01 0.00 -0.49 0.00 0.08 0.00 0.00 57.88 57.47 1jxf h LEU 56 Cb 1.19 0.00 0.02 0.00 1.08 0.00 0.00 40.66 42.95 1jxf h LEU 56 CO 0.12 0.20 0.43 -0.44 -1.08 0.00 0.00 178.44 177.66 1jxf s SER 57 N -6.17 6.69 -0.31 -0.43 0.01 0.48 -4.64 113.70 109.33 1jxf s SER 57 Ca 0.03 2.09 -0.01 0.00 1.31 0.00 0.00 55.95 59.37 1jxf s SER 57 Cb 0.08 -2.59 0.10 0.00 0.21 0.00 0.00 66.02 63.82 1jxf s SER 57 CO 0.65 -0.54 0.10 -1.00 0.41 0.00 0.00 173.24 172.86 1jxf s HIS 58 N -1.62 1.77 -0.75 2.43 3.76 0.48 -4.91 115.29 116.45 1jxf s HIS 58 Ca 0.58 -1.78 0.00 0.00 -0.15 0.00 0.00 55.06 53.71 1jxf s HIS 58 Cb -0.23 -1.75 0.37 0.00 1.11 0.00 0.00 32.58 32.07 1jxf s HIS 58 CO 0.29 -0.88 1.75 1.63 -0.85 0.00 0.00 174.74 176.68 1jxf n LYS 59 N 4.83 3.11 -3.50 1.40 5.02 -1.26 -2.63 118.16 125.13 1jxf n LYS 59 Ca -0.02 -3.88 -0.27 0.00 -2.02 0.00 0.00 58.31 52.12 1jxf n LYS 59 Cb 0.42 -2.28 -0.10 0.00 -0.02 0.00 0.00 35.03 33.05 1jxf n LYS 59 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 1jxf n GLY 60 N -0.49 2.80 3.01 0.72 0.00 -1.26 -5.10 105.19 104.88 1jxf n GLY 60 Ca 0.49 -1.73 -0.36 0.00 0.00 0.00 0.00 46.02 44.43 1jxf n GLY 60 CO 0.00 0.00 0.00 1.47 0.00 0.00 0.00 173.32 174.79 1jxf n LEU 61 N 2.38 -5.90 -4.15 0.99 -0.00 -1.26 -4.84 117.00 104.22 1jxf n LEU 61 Ca 0.27 0.19 -0.28 0.00 -0.00 0.00 0.00 56.01 56.18 1jxf n LEU 61 Cb 0.45 -0.77 -0.17 0.00 -0.00 0.00 0.00 43.42 42.93 1jxf n LEU 61 CO 0.15 -5.99 -0.52 0.00 -0.00 0.00 0.00 177.39 171.03 1jxf s ALA 62 N -2.01 1.77 -0.17 1.47 0.00 -1.26 -4.97 121.76 116.59 1jxf s ALA 62 Ca 0.41 -0.76 0.15 0.00 0.00 0.00 0.00 51.96 51.76 1jxf s ALA 62 Cb -0.18 -0.65 0.43 0.00 0.00 0.00 0.00 23.12 22.72 1jxf s ALA 62 CO 0.83 0.25 1.20 1.19 0.00 0.00 0.00 175.76 179.23 1jxf n PHE 63 N 3.44 0.48 -3.79 0.00 3.01 -1.26 -3.80 117.46 115.54 1jxf n PHE 63 Ca -0.20 -1.39 -0.13 0.00 1.01 0.00 0.00 57.45 56.74 1jxf n PHE 63 Cb 0.52 -0.24 -0.14 0.00 -0.01 0.00 0.00 39.48 39.62 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 -2.51 -0.22 -1.26 4.37 0.00 -1.26 -5.06 121.76 115.81 1jxf s ALA 64 Ca 0.38 0.44 -0.17 0.00 0.00 0.00 0.00 51.96 52.61 1jxf s ALA 64 Cb 0.38 -0.29 -0.00 0.00 0.00 0.00 0.00 23.12 23.21 1jxf s ALA 64 CO -0.08 -0.10 2.02 0.00 0.00 0.00 0.00 175.76 177.61 1jxf n ALA 65 N 3.62 4.29 0.00 0.00 0.00 -1.26 -3.41 120.51 123.76 1jxf n ALA 65 Ca -0.20 -3.69 0.00 0.00 0.00 0.00 0.00 53.44 49.56 1jxf n ALA 65 Cb 0.55 -3.57 0.00 0.00 0.00 0.00 0.00 19.45 16.43 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 4.65 0.00 3.21 0.00 0.00 -1.26 -5.13 105.19 106.67 1jxf n GLY 66 Ca 0.50 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 46.21 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 2.65 -0.05 1.61 0.41 -1.22 -5.09 118.70 117.02 1jxf s GLU 67 Ca 0.00 -0.83 -0.01 0.00 -0.41 0.00 0.00 54.97 53.72 1jxf s GLU 67 Cb 0.00 -2.11 0.03 0.00 -1.78 0.00 0.00 34.13 30.26 1jxf s GLU 67 CO 0.00 0.25 0.03 -1.12 -0.49 0.00 0.00 175.26 173.92 1jxf s SER 68 N 0.16 1.13 0.49 -0.19 0.01 -1.26 -3.11 113.70 110.93 1jxf s SER 68 Ca -0.12 0.00 0.01 0.00 1.31 0.00 0.00 55.95 57.15 1jxf s SER 68 Cb -0.16 -0.26 0.01 0.00 0.21 0.00 0.00 66.02 65.83 1jxf s SER 68 CO 0.06 -0.20 0.71 -0.36 0.41 0.00 0.00 173.24 173.87 1jxf s PHE 69 N 1.85 3.05 0.10 2.43 0.08 -1.19 -4.83 117.98 119.47 1jxf s PHE 69 Ca 0.02 0.10 0.04 0.00 0.12 0.00 0.00 56.93 57.21 1jxf s PHE 69 Cb -0.12 -2.51 -0.04 0.00 -0.57 0.00 0.00 43.02 39.78 1jxf s PHE 69 CO -0.04 -0.59 -0.11 0.99 -0.10 0.00 0.00 175.22 175.38 1jxf s THR 70 N -2.64 0.98 -0.08 0.64 2.01 -1.26 -1.23 115.64 114.05 1jxf s THR 70 Ca 0.53 -1.60 -0.04 0.00 0.31 0.00 0.00 61.69 60.88 1jxf s THR 70 Cb -0.10 -1.33 0.04 0.00 0.01 0.00 0.00 72.50 71.12 1jxf s THR 70 CO 0.38 -0.52 0.20 -0.94 -0.69 0.00 0.00 174.62 173.05 1jxf s SER 71 N -2.37 -0.19 -0.54 3.53 1.04 -0.26 -4.94 113.70 109.97 1jxf s SER 71 Ca 0.05 0.41 -0.25 0.00 0.48 0.00 0.00 55.95 56.64 1jxf s SER 71 Cb -0.04 0.31 0.04 0.00 0.10 0.00 0.00 66.02 66.43 1jxf s SER 71 CO 0.00 -0.14 0.99 -0.89 0.98 0.00 0.00 173.24 174.18 1jxf s THR 72 N 1.06 4.33 -1.27 2.02 2.01 -1.26 0.03 115.64 122.55 1jxf s THR 72 Ca -0.08 0.50 -0.05 0.00 0.31 0.00 0.00 61.69 62.37 1jxf s THR 72 Cb -0.10 -4.56 0.15 0.00 0.01 0.00 0.00 72.50 68.01 1jxf s THR 72 CO -0.06 -1.11 2.29 0.49 -0.69 0.00 0.00 174.62 175.54 1jxf n PHE 73 N 7.60 2.63 -0.01 4.92 3.01 0.34 -4.65 117.46 131.30 1jxf n PHE 73 Ca 0.04 -2.78 -0.01 0.00 1.01 0.00 0.00 57.45 55.72 1jxf n PHE 73 Cb 0.48 -1.73 -0.00 0.00 -0.01 0.00 0.00 39.48 38.22 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 2.53 0.00 -2.52 4.37 2.02 -1.81 -0.04 112.91 117.46 1jxf h THR 74 Ca 0.68 -0.50 -0.55 0.00 0.77 0.00 0.00 66.41 66.81 1jxf h THR 74 Cb 0.30 0.00 -0.00 0.00 -1.74 0.00 0.00 68.15 66.71 1jxf h THR 74 CO 1.43 0.00 1.15 -0.70 0.37 0.00 0.00 175.52 177.77 1jxf s GLU 75 N -1.46 4.09 -0.49 6.66 2.56 -1.26 -3.55 118.70 125.24 1jxf s GLU 75 Ca -0.01 2.26 -0.28 0.00 0.00 0.00 0.00 54.97 56.94 1jxf s GLU 75 Cb 0.00 -4.06 0.01 0.00 2.00 0.00 0.00 34.13 32.08 1jxf s GLU 75 CO 0.02 -0.98 1.45 -1.25 -0.56 0.00 0.00 175.26 173.94 1jxf s PRO 76 N 4.33 3.39 0.00 4.30 0.04 -1.26 -4.83 135.00 140.96 1jxf s PRO 76 Ca 0.79 0.72 0.00 0.00 0.04 0.00 0.00 61.00 62.55 1jxf s PRO 76 Cb -0.35 -4.10 0.00 0.00 0.04 0.00 0.00 34.50 30.09 1jxf s PRO 76 CO 0.33 -1.81 0.00 0.41 0.04 0.00 0.00 177.00 175.97 1jxf n GLY 77 N 5.21 4.14 2.70 0.56 0.00 -1.26 -4.94 105.19 111.60 1jxf n GLY 77 Ca 0.15 -0.83 -0.30 0.00 0.00 0.00 0.00 46.02 45.04 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 -0.76 0.95 -0.03 2.61 2.01 -1.26 -2.59 115.64 116.57 1jxf s THR 78 Ca 0.00 -1.78 -0.14 0.00 0.31 0.00 0.00 61.69 60.08 1jxf s THR 78 Cb 0.00 -1.70 -0.05 0.00 0.01 0.00 0.00 72.50 70.76 1jxf s THR 78 CO 0.00 -0.78 0.38 -0.31 -0.69 0.00 0.00 174.62 173.22 1jxf s TYR 79 N 1.17 3.69 -0.25 4.92 1.51 -1.11 -4.32 117.35 122.97 1jxf s TYR 79 Ca 0.13 0.93 0.02 0.00 -1.01 0.00 0.00 57.07 57.14 1jxf s TYR 79 Cb -0.20 -2.28 0.06 0.00 -0.11 0.00 0.00 41.96 39.43 1jxf s TYR 79 CO -0.15 0.60 -0.11 0.99 -1.11 0.00 0.00 175.55 175.78 1jxf s THR 80 N -0.89 2.02 -0.07 -0.71 2.01 -1.26 -0.25 115.64 116.48 1jxf s THR 80 Ca 0.23 -1.48 0.00 0.00 0.31 0.00 0.00 61.69 60.76 1jxf s THR 80 Cb -0.16 -2.13 -0.03 0.00 0.01 0.00 0.00 72.50 70.19 1jxf s THR 80 CO 0.12 0.01 -0.06 -0.72 -0.69 0.00 0.00 174.62 173.28 1jxf s TYR 81 N 1.18 2.98 0.32 4.92 1.13 -0.72 -2.06 117.35 125.10 1jxf s TYR 81 Ca -0.07 0.05 0.06 0.00 -1.41 0.00 0.00 57.07 55.70 1jxf s TYR 81 Cb -0.19 -1.73 -0.02 0.00 -1.10 0.00 0.00 41.96 38.92 1jxf s TYR 81 CO -0.06 0.35 0.30 2.48 -2.51 0.00 0.00 175.55 176.11 1jxf n TYR 82 N 2.22 -0.85 -2.98 -3.49 0.18 -0.93 0.13 117.16 111.44 1jxf n TYR 82 Ca -0.18 -2.62 -0.41 0.00 1.88 0.00 0.00 57.90 56.57 1jxf n TYR 82 Cb 0.53 0.31 -0.05 0.00 -0.38 0.00 0.00 39.34 39.76 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 7.15 0.15 0.00 0.00 4.81 -1.92 1.52 114.58 126.30 1jxf h GLU 84 Ca -0.34 -0.02 0.00 0.00 -0.13 0.00 0.00 59.36 58.87 1jxf h GLU 84 Cb 1.16 -0.03 0.00 0.00 0.63 0.00 0.00 28.75 30.51 1jxf h GLU 84 CO 0.79 0.23 0.00 -1.00 -0.73 0.00 0.00 179.01 178.30 1jxf h PRO 85 N 0.04 0.00 -0.99 0.92 0.13 -1.93 -3.20 132.00 126.98 1jxf h PRO 85 Ca 0.04 0.00 -0.47 0.00 -0.87 0.00 0.00 66.00 64.70 1jxf h PRO 85 Cb 0.12 0.00 -0.42 0.00 0.13 0.00 0.00 31.00 30.84 1jxf h PRO 85 CO -0.00 0.00 -0.92 0.72 -0.23 0.00 0.00 178.00 177.56 1jxf n HIS 86 N -2.88 2.37 0.08 1.56 8.25 -0.94 -4.79 115.22 118.87 1jxf n HIS 86 Ca 0.03 -2.61 -0.05 0.00 -0.26 0.00 0.00 57.72 54.83 1jxf n HIS 86 Cb 0.39 -0.24 -0.04 0.00 1.12 0.00 0.00 29.99 31.22 1jxf n HIS 86 CO 0.00 0.00 0.00 0.07 0.64 0.00 0.00 176.34 177.05 1jxf h ARG 87 N 2.55 0.00 -1.34 -0.41 0.11 0.22 -3.26 114.38 112.26 1jxf h ARG 87 Ca 0.16 0.00 -0.60 0.00 0.10 0.00 0.00 59.98 59.64 1jxf h ARG 87 Cb 1.22 0.00 -0.41 0.00 1.11 0.00 0.00 29.97 31.89 1jxf h ARG 87 CO 0.63 0.88 -0.56 0.41 0.10 0.00 0.00 179.97 181.42 1jxf n GLY 88 N 1.06 6.07 1.44 0.08 0.00 -1.26 -4.64 105.19 107.93 1jxf n GLY 88 Ca -0.00 -2.71 0.00 0.00 0.00 0.00 0.00 46.02 43.31 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 -0.56 3.00 0.00 4.61 0.00 -1.24 -5.06 120.51 121.26 1jxf n ALA 89 Ca 0.42 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.86 1jxf n ALA 89 Cb 0.71 0.28 0.00 0.00 0.00 0.00 0.00 19.45 20.44 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 2.36 0.00 2.61 0.00 0.00 -1.26 -5.13 105.19 103.77 1jxf n GLY 90 Ca 0.00 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.73 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 0.47 0.20 1.61 0.00 -1.23 -4.90 119.30 115.45 1jxf s MET 91 Ca 0.00 -0.89 -0.08 0.00 0.00 0.00 0.00 55.69 54.72 1jxf s MET 91 Cb 0.00 -1.54 -0.02 0.00 0.00 0.00 0.00 34.83 33.28 1jxf s MET 91 CO 0.00 -1.04 0.30 0.54 0.00 0.00 0.00 175.02 174.82 1jxf s VAL 92 N 1.73 0.03 -0.03 10.11 0.11 -1.26 -2.02 120.40 129.07 1jxf s VAL 92 Ca 0.11 -1.57 -0.19 0.00 -2.93 0.00 0.00 61.98 57.39 1jxf s VAL 92 Cb -0.18 -2.14 0.04 0.00 -1.53 0.00 0.00 36.38 32.57 1jxf s VAL 92 CO -0.27 -0.13 0.41 -0.83 -3.33 0.00 0.00 175.10 170.95 1jxf s GLY 93 N -3.04 -0.27 0.10 6.54 0.00 0.12 -4.66 107.32 106.12 1jxf s GLY 93 Ca 0.25 0.60 0.06 0.00 0.00 0.00 0.00 44.72 45.63 1jxf s GLY 93 CO 0.06 0.35 -0.05 1.25 0.00 0.00 0.00 173.10 174.72 1jxf s LYS 94 N -1.28 2.33 0.03 2.90 2.20 0.12 -1.76 119.74 124.28 1jxf s LYS 94 Ca -0.13 -0.95 0.03 0.00 -0.36 0.00 0.00 55.97 54.56 1jxf s LYS 94 Cb -0.04 -2.41 -0.02 0.00 -1.51 0.00 0.00 37.83 33.86 1jxf s LYS 94 CO 0.06 0.52 -0.09 0.08 -0.36 0.00 0.00 175.35 175.55 1jxf s VAL 95 N -1.30 0.70 -0.24 4.02 1.01 0.65 -3.46 120.40 121.78 1jxf s VAL 95 Ca 0.24 -0.83 -0.04 0.00 0.00 0.00 0.00 61.98 61.35 1jxf s VAL 95 Cb -0.11 -0.67 0.10 0.00 0.00 0.00 0.00 36.38 35.69 1jxf s VAL 95 CO 0.16 -0.12 0.18 -0.69 0.00 0.00 0.00 175.10 174.63 1jxf s VAL 96 N -0.87 -0.21 0.24 2.92 1.01 -0.95 -2.75 120.40 119.79 1jxf s VAL 96 Ca -0.03 -0.40 -0.21 0.00 0.00 0.00 0.00 61.98 61.34 1jxf s VAL 96 Cb -0.07 -0.81 -0.08 0.00 0.00 0.00 0.00 36.38 35.41 1jxf s VAL 96 CO 0.01 -0.44 0.76 -0.69 0.00 0.00 0.00 175.10 174.73 1jxf s VAL 97 N 2.22 4.52 0.00 2.92 1.01 -1.07 -3.21 120.40 126.79 1jxf s VAL 97 Ca 0.07 1.36 0.00 0.00 0.00 0.00 0.00 61.98 63.41 1jxf s VAL 97 Cb -0.16 -3.88 0.00 0.00 0.00 0.00 0.00 36.38 32.34 1jxf s VAL 97 CO -0.23 0.20 0.04 -0.67 0.00 0.00 0.00 175.10 174.44