#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1jxg s ILE 1 N 0.00 3.64 -0.07 3.17 1.01 -0.06 -4.99 121.20 123.90 1jxg s ILE 1 Ca 0.00 -0.45 -0.23 0.00 0.00 0.00 0.00 60.65 59.97 1jxg s ILE 1 Cb 0.00 -2.58 -0.04 0.00 0.01 0.00 0.00 42.46 39.85 1jxg s ILE 1 CO 0.00 0.50 0.67 -1.81 0.00 0.00 0.00 174.94 174.31 1jxg s ASP 2 N 0.36 6.95 -0.09 3.58 1.01 -1.26 -0.86 116.67 126.37 1jxg s ASP 2 Ca -0.06 1.14 0.02 0.00 0.71 0.00 0.00 52.55 54.37 1jxg s ASP 2 Cb -0.15 -2.40 0.01 0.00 1.01 0.00 0.00 42.92 41.40 1jxg s ASP 2 CO 0.04 -0.10 -0.15 -0.69 0.21 0.00 0.00 175.17 174.47 1jxg s VAL 3 N 0.79 1.43 0.18 -1.27 1.01 -0.47 -4.59 120.40 117.48 1jxg s VAL 3 Ca 0.36 -0.63 -0.27 0.00 0.00 0.00 0.00 61.98 61.44 1jxg s VAL 3 Cb -0.17 -1.29 -0.08 0.00 0.00 0.00 0.00 36.38 34.83 1jxg s VAL 3 CO 0.17 0.42 0.82 -0.76 0.00 0.00 0.00 175.10 175.76 1jxg s LEU 4 N 0.73 4.60 -0.51 3.92 1.43 0.32 -0.64 118.68 128.53 1jxg s LEU 4 Ca -0.12 1.72 -0.18 0.00 -1.03 0.00 0.00 54.13 54.52 1jxg s LEU 4 Cb -0.16 -3.38 0.07 0.00 0.03 0.00 0.00 46.19 42.75 1jxg s LEU 4 CO 0.03 0.18 0.59 -0.76 0.23 0.00 0.00 176.35 176.62 1jxg s LEU 5 N -1.08 5.18 0.00 1.79 1.43 0.14 -1.26 118.68 124.89 1jxg s LEU 5 Ca 0.38 -1.09 0.00 0.00 -1.03 0.00 0.00 54.13 52.38 1jxg s LEU 5 Cb -0.24 -2.37 0.00 0.00 0.03 0.00 0.00 46.19 43.61 1jxg s LEU 5 CO 0.28 -0.88 0.00 0.61 0.23 0.00 0.00 176.35 176.58 1jxg n GLY 6 N 5.20 -0.04 3.81 -3.19 0.00 -0.08 -1.22 105.19 109.67 1jxg n GLY 6 Ca -0.08 -1.36 -0.30 0.00 0.00 0.00 0.00 46.02 44.27 1jxg n GLY 6 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1jxg s ALA 7 N -1.18 2.30 0.43 4.61 0.00 -0.48 -4.24 121.76 123.19 1jxg s ALA 7 Ca 0.00 -0.23 0.14 0.00 0.00 0.00 0.00 51.96 51.87 1jxg s ALA 7 Cb 0.00 -3.10 1.03 0.00 0.00 0.00 0.00 23.12 21.06 1jxg s ALA 7 CO 0.00 -1.69 1.97 -0.44 0.00 0.00 0.00 175.76 175.59 1jxg h ASP 8 N -1.06 0.37 -0.11 0.00 3.32 -1.94 0.14 116.42 117.14 1jxg h ASP 8 Ca -0.47 0.01 0.00 0.00 0.02 0.00 0.00 57.03 56.59 1jxg h ASP 8 Cb 1.27 -0.07 0.00 0.00 0.22 0.00 0.00 39.33 40.75 1jxg h ASP 8 CO 0.60 0.22 0.00 -0.90 -1.72 0.00 0.00 179.24 177.44 1jxg n ASP 9 N -4.47 0.73 0.00 6.45 5.75 -1.26 -4.88 116.55 118.86 1jxg n ASP 9 Ca 0.11 -1.81 0.00 0.00 -0.01 0.00 0.00 54.79 53.08 1jxg n ASP 9 Cb 0.41 -0.07 0.00 0.00 -1.03 0.00 0.00 41.12 40.42 1jxg n ASP 9 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1jxg n GLY 10 N 0.81 0.77 3.74 6.12 0.00 0.50 -4.98 105.19 112.15 1jxg n GLY 10 Ca 0.09 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.71 1jxg n GLY 10 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1jxg n SER 11 N 0.00 2.96 -3.94 1.61 7.64 -1.26 -4.40 113.62 116.23 1jxg n SER 11 Ca 0.00 1.10 -0.43 0.00 1.01 0.00 0.00 58.87 60.55 1jxg n SER 11 Cb 0.00 -1.56 0.00 0.00 -1.01 0.00 0.00 64.21 61.64 1jxg n SER 11 CO 0.00 0.00 0.00 0.18 -3.01 0.00 0.00 175.04 172.21 1jxg n LEU 12 N -0.14 6.46 -4.03 -3.43 4.77 -1.26 -1.38 117.00 117.99 1jxg n LEU 12 Ca 0.06 -4.54 -0.10 0.00 -0.03 0.00 0.00 56.01 51.40 1jxg n LEU 12 Cb 0.41 -1.52 -0.11 0.00 -2.33 0.00 0.00 43.42 39.87 1jxg n LEU 12 CO 0.58 1.24 -0.37 0.00 -1.33 0.00 0.00 177.39 177.51 1jxg s ALA 13 N 0.96 0.34 0.23 -1.18 0.00 -1.26 -4.01 121.76 116.85 1jxg s ALA 13 Ca 0.41 -0.78 -0.30 0.00 0.00 0.00 0.00 51.96 51.29 1jxg s ALA 13 Cb 0.08 0.15 -0.09 0.00 0.00 0.00 0.00 23.12 23.26 1jxg s ALA 13 CO -0.01 -0.17 1.03 -0.06 0.00 0.00 0.00 175.76 176.56 1jxg s PHE 14 N -1.98 3.74 -0.23 0.00 0.08 -1.26 -0.90 117.98 117.43 1jxg s PHE 14 Ca -0.09 1.76 -0.01 0.00 0.12 0.00 0.00 56.93 58.72 1jxg s PHE 14 Cb -0.06 -3.16 0.06 0.00 -0.57 0.00 0.00 43.02 39.29 1jxg s PHE 14 CO -0.02 -0.16 -0.01 0.08 -0.10 0.00 0.00 175.22 175.01 1jxg s VAL 15 N -0.90 1.13 0.80 -0.44 1.01 -0.39 -2.63 120.40 118.98 1jxg s VAL 15 Ca 0.44 -1.03 -0.12 0.00 0.00 0.00 0.00 61.98 61.28 1jxg s VAL 15 Cb -0.29 -1.53 0.07 0.00 0.00 0.00 0.00 36.38 34.63 1jxg s VAL 15 CO 0.36 -0.20 1.15 -2.16 0.00 0.00 0.00 175.10 174.24 1jxg s PRO 16 N 1.57 2.07 -0.01 2.72 0.04 -1.26 -0.52 135.00 139.60 1jxg s PRO 16 Ca -0.02 0.25 0.15 0.00 0.04 0.00 0.00 61.00 61.42 1jxg s PRO 16 Cb -0.18 -1.95 -0.20 0.00 0.04 0.00 0.00 34.50 32.21 1jxg s PRO 16 CO -0.08 -1.55 0.48 -1.13 0.04 0.00 0.00 177.00 174.76 1jxg n SER 17 N -3.31 1.11 -3.77 6.66 3.41 -1.08 -4.83 113.62 111.80 1jxg n SER 17 Ca 0.07 -0.43 -0.16 0.00 -0.26 0.00 0.00 58.87 58.10 1jxg n SER 17 Cb 0.60 1.34 -0.16 0.00 -0.26 0.00 0.00 64.21 65.72 1jxg n SER 17 CO 0.00 0.00 0.00 -0.70 -0.16 0.00 0.00 175.04 174.18 1jxg s GLU 18 N -2.72 0.01 0.24 4.33 2.12 -1.26 -0.64 118.70 120.79 1jxg s GLU 18 Ca 0.00 0.19 -0.22 0.00 0.36 0.00 0.00 54.97 55.30 1jxg s GLU 18 Cb 0.10 -0.31 0.03 0.00 0.26 0.00 0.00 34.13 34.21 1jxg s GLU 18 CO 0.62 -0.18 0.73 -0.59 -0.54 0.00 0.00 175.26 175.30 1jxg s PHE 19 N 1.18 -0.24 0.26 5.30 -0.71 -0.97 -5.01 117.98 117.79 1jxg s PHE 19 Ca -0.08 -0.15 0.06 0.00 -1.04 0.00 0.00 56.93 55.72 1jxg s PHE 19 Cb -0.13 0.67 -0.06 0.00 -1.21 0.00 0.00 43.02 42.30 1jxg s PHE 19 CO -0.03 -1.11 -0.06 -1.12 -1.34 0.00 0.00 175.22 171.55 1jxg s SER 20 N -2.89 2.63 0.26 1.98 0.01 -1.26 -1.46 113.70 112.97 1jxg s SER 20 Ca 0.09 -1.17 -0.13 0.00 1.31 0.00 0.00 55.95 56.05 1jxg s SER 20 Cb -0.05 -0.14 0.05 0.00 0.21 0.00 0.00 66.02 66.09 1jxg s SER 20 CO 0.03 -0.34 0.68 0.00 0.41 0.00 0.00 173.24 174.02 1jxg s SER 22 N -2.72 5.75 0.18 0.00 0.01 -1.26 -0.36 113.70 115.31 1jxg s SER 22 Ca 0.14 -0.34 -0.33 0.00 1.31 0.00 0.00 55.95 56.73 1jxg s SER 22 Cb -0.03 -0.90 -0.15 0.00 0.21 0.00 0.00 66.02 65.15 1jxg s SER 22 CO 0.08 -0.61 1.28 -2.65 0.41 0.00 0.00 173.24 171.74 1jxg n PRO 23 N -1.74 1.47 -0.09 12.44 -0.02 -1.26 -0.64 135.00 145.15 1jxg n PRO 23 Ca 0.04 0.52 0.00 0.00 -2.02 0.00 0.00 63.50 62.05 1jxg n PRO 23 Cb 0.59 -2.10 0.00 0.00 -0.02 0.00 0.00 33.50 31.97 1jxg n PRO 23 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1jxg n GLY 24 N 2.19 0.61 2.93 -1.23 0.00 0.92 -4.99 105.19 105.62 1jxg n GLY 24 Ca 0.14 0.00 -0.52 0.00 0.00 0.00 0.00 46.02 45.64 1jxg n GLY 24 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1jxg s LYS 26 N 1.74 3.57 -0.04 0.00 2.20 -1.26 -0.76 119.74 125.18 1jxg s LYS 26 Ca 0.80 -0.58 0.06 0.00 -0.36 0.00 0.00 55.97 55.90 1jxg s LYS 26 Cb -1.14 -2.82 -0.02 0.00 -1.51 0.00 0.00 37.83 32.34 1jxg s LYS 26 CO 0.60 0.22 -0.23 0.42 -0.36 0.00 0.00 175.35 176.00 1jxg s ILE 27 N 0.39 2.30 -0.31 5.43 1.01 0.61 -0.88 121.20 129.76 1jxg s ILE 27 Ca -0.06 -1.00 0.02 0.00 0.00 0.00 0.00 60.65 59.61 1jxg s ILE 27 Cb -0.15 -1.84 0.07 0.00 0.01 0.00 0.00 42.46 40.56 1jxg s ILE 27 CO 0.04 0.58 -0.01 -0.69 0.00 0.00 0.00 174.94 174.85 1jxg s VAL 28 N -0.44 2.48 -0.10 2.92 1.01 -0.04 -1.33 120.40 124.91 1jxg s VAL 28 Ca 0.05 -1.84 -0.25 0.00 0.00 0.00 0.00 61.98 59.94 1jxg s VAL 28 Cb -0.12 -2.59 -0.03 0.00 0.00 0.00 0.00 36.38 33.65 1jxg s VAL 28 CO 0.01 -0.28 0.77 -0.36 0.00 0.00 0.00 175.10 175.24 1jxg s PHE 29 N 1.08 3.53 -0.12 5.22 0.08 -0.02 -1.37 117.98 126.37 1jxg s PHE 29 Ca -0.01 1.29 0.03 0.00 0.12 0.00 0.00 56.93 58.36 1jxg s PHE 29 Cb -0.20 -2.91 0.01 0.00 -0.57 0.00 0.00 43.02 39.35 1jxg s PHE 29 CO -0.05 -0.04 -0.22 0.21 -0.10 0.00 0.00 175.22 175.02 1jxg s LYS 30 N 1.30 2.94 -0.02 0.44 2.20 0.19 -1.21 119.74 125.58 1jxg s LYS 30 Ca 0.39 -0.83 -0.30 0.00 -0.36 0.00 0.00 55.97 54.87 1jxg s LYS 30 Cb -0.18 -2.33 -0.06 0.00 -1.51 0.00 0.00 37.83 33.76 1jxg s LYS 30 CO 0.17 0.04 1.55 1.21 -0.36 0.00 0.00 175.35 177.96 1jxg s ASN 31 N 0.68 6.73 0.06 1.43 2.47 0.47 -0.68 114.94 126.10 1jxg s ASN 31 Ca -0.11 2.22 -0.02 0.00 0.42 0.00 0.00 52.86 55.37 1jxg s ASN 31 Cb -0.16 -2.55 -0.01 0.00 -1.45 0.00 0.00 41.25 37.08 1jxg s ASN 31 CO 0.02 -0.84 -0.04 -3.20 -3.72 0.00 0.00 177.10 169.31 1jxg n ASN 32 N 6.20 1.14 -3.46 -4.21 5.15 -0.35 -1.08 115.26 118.65 1jxg n ASN 32 Ca 0.15 0.15 -0.12 0.00 -0.60 0.00 0.00 54.58 54.17 1jxg n ASN 32 Cb 0.43 -0.37 -0.02 0.00 -0.53 0.00 0.00 39.78 39.29 1jxg n ASN 32 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 1jxg s ALA 33 N -2.12 -1.55 -0.28 5.20 0.00 -1.02 -4.83 121.76 117.17 1jxg s ALA 33 Ca -0.03 0.41 -0.01 0.00 0.00 0.00 0.00 51.96 52.33 1jxg s ALA 33 Cb 0.00 0.88 0.00 0.00 0.00 0.00 0.00 23.12 24.01 1jxg s ALA 33 CO 0.05 -0.78 0.11 0.41 0.00 0.00 0.00 175.76 175.55 1jxg n GLY 34 N -0.38 0.47 3.69 0.00 0.00 -1.26 -3.99 105.19 103.72 1jxg n GLY 34 Ca -0.16 -0.62 -0.33 0.00 0.00 0.00 0.00 46.02 44.91 1jxg n GLY 34 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 1jxg n PHE 35 N -3.45 1.24 -3.23 1.61 0.99 -1.26 -4.73 117.46 108.64 1jxg n PHE 35 Ca -0.02 0.41 -0.24 0.00 -0.00 0.00 0.00 57.45 57.59 1jxg n PHE 35 Cb 0.52 -2.10 -0.01 0.00 -1.00 0.00 0.00 39.48 36.90 1jxg n PHE 35 CO 0.00 0.00 0.00 -1.25 -0.00 0.00 0.00 176.76 175.51 1jxg s PRO 36 N -4.17 3.49 0.11 -1.08 0.04 -1.26 -5.11 135.00 127.01 1jxg s PRO 36 Ca 0.73 -0.23 0.00 0.00 0.04 0.00 0.00 61.00 61.54 1jxg s PRO 36 Cb -0.28 -2.60 -0.04 0.00 0.04 0.00 0.00 34.50 31.61 1jxg s PRO 36 CO 0.52 0.07 -0.01 -1.01 0.04 0.00 0.00 177.00 176.61 1jxg s HIS 37 N -2.41 0.88 0.14 0.56 3.76 -0.74 -4.82 115.29 112.65 1jxg s HIS 37 Ca 0.42 -1.06 -0.01 0.00 -0.15 0.00 0.00 55.06 54.25 1jxg s HIS 37 Cb -0.10 -0.52 0.01 0.00 1.11 0.00 0.00 32.58 33.08 1jxg s HIS 37 CO 0.38 -0.32 0.21 0.27 -0.85 0.00 0.00 174.74 174.43 1jxg n ASN 38 N -0.07 -0.59 -3.79 1.40 0.23 -1.26 -0.48 115.26 110.70 1jxg n ASN 38 Ca -0.09 -1.74 -0.24 0.00 -0.53 0.00 0.00 54.58 51.98 1jxg n ASN 38 Cb 0.62 1.08 -0.17 0.00 -2.08 0.00 0.00 39.78 39.23 1jxg n ASN 38 CO 0.00 0.00 0.00 -0.63 -0.93 0.00 0.00 177.26 175.70 1jxg s ILE 39 N -2.59 0.48 -0.05 1.53 1.09 -1.26 -4.11 121.20 116.28 1jxg s ILE 39 Ca 0.11 0.04 0.03 0.00 -1.10 0.00 0.00 60.65 59.73 1jxg s ILE 39 Cb -0.01 -0.62 0.00 0.00 -1.06 0.00 0.00 42.46 40.77 1jxg s ILE 39 CO 0.08 0.26 -0.14 -0.69 -0.10 0.00 0.00 174.94 174.35 1jxg s VAL 40 N 1.93 1.19 -0.11 2.92 1.01 0.33 -0.69 120.40 126.97 1jxg s VAL 40 Ca 0.05 -0.55 -0.05 0.00 0.00 0.00 0.00 61.98 61.42 1jxg s VAL 40 Cb -0.12 -1.05 -0.04 0.00 0.00 0.00 0.00 36.38 35.17 1jxg s VAL 40 CO -0.06 0.36 0.09 -0.36 0.00 0.00 0.00 175.10 175.13 1jxg s PHE 41 N 0.33 3.44 0.07 5.22 0.40 -1.26 -0.52 117.98 125.65 1jxg s PHE 41 Ca -0.08 0.40 -0.13 0.00 -0.60 0.00 0.00 56.93 56.52 1jxg s PHE 41 Cb -0.13 -1.89 -0.06 0.00 0.51 0.00 0.00 43.02 41.45 1jxg s PHE 41 CO 0.03 0.63 0.44 -0.51 0.70 0.00 0.00 175.22 176.50 1jxg s ASP 42 N -0.94 6.74 0.30 1.36 1.01 -1.25 -4.84 116.67 119.07 1jxg s ASP 42 Ca 0.14 0.92 0.01 0.00 0.71 0.00 0.00 52.55 54.33 1jxg s ASP 42 Cb -0.12 -2.23 0.56 0.00 1.01 0.00 0.00 42.92 42.14 1jxg s ASP 42 CO 0.03 0.21 1.90 -0.08 0.21 0.00 0.00 175.17 177.44 1jxg h GLU 43 N 4.02 0.97 -0.03 8.23 4.57 -1.95 -2.30 114.58 128.08 1jxg h GLU 43 Ca -0.50 -0.06 0.00 0.00 -1.18 0.00 0.00 59.36 57.62 1jxg h GLU 43 Cb 1.20 -0.22 0.00 0.00 -0.16 0.00 0.00 28.75 29.57 1jxg h GLU 43 CO 0.65 0.64 0.00 -0.25 -1.18 0.00 0.00 179.01 178.87 1jxg n ASP 44 N -4.51 0.63 -0.62 1.04 8.00 -1.26 -3.55 116.55 116.28 1jxg n ASP 44 Ca 0.15 -1.34 0.05 0.00 0.71 0.00 0.00 54.79 54.36 1jxg n ASP 44 Cb 0.24 -0.02 0.08 0.00 -0.02 0.00 0.00 41.12 41.41 1jxg n ASP 44 CO 0.00 0.00 0.00 -1.20 -0.39 0.00 0.00 177.20 175.61 1jxg n SER 45 N -0.45 1.19 -4.37 -2.24 7.64 -0.87 -5.04 113.62 109.48 1jxg n SER 45 Ca 0.19 -2.66 -0.26 0.00 1.01 0.00 0.00 58.87 57.15 1jxg n SER 45 Cb 0.19 -0.35 -0.09 0.00 -1.01 0.00 0.00 64.21 62.96 1jxg n SER 45 CO 0.00 0.00 0.00 0.27 -3.01 0.00 0.00 175.04 172.30 1jxg s ILE 46 N -1.41 0.96 0.82 0.44 -4.36 -1.19 -0.96 121.20 115.50 1jxg s ILE 46 Ca 0.23 -2.00 -0.11 0.00 -0.26 0.00 0.00 60.65 58.52 1jxg s ILE 46 Cb 0.23 -2.49 0.09 0.00 1.25 0.00 0.00 42.46 41.54 1jxg s ILE 46 CO -0.04 0.00 1.12 -2.84 0.24 0.00 0.00 174.94 173.41 1jxg s PRO 47 N -3.80 1.80 0.00 0.37 0.02 -1.23 -4.91 135.00 127.26 1jxg s PRO 47 Ca 0.25 1.34 0.00 0.00 0.02 0.00 0.00 61.00 62.61 1jxg s PRO 47 Cb 0.05 -1.83 0.00 0.00 0.02 0.00 0.00 34.50 32.73 1jxg s PRO 47 CO 0.13 -2.01 0.26 0.43 -0.33 0.00 0.00 177.00 175.47 1jxg n SER 48 N -3.74 0.00 -0.97 2.53 7.64 -1.26 -0.33 113.62 117.49 1jxg n SER 48 Ca 0.10 0.26 0.00 0.00 1.01 0.00 0.00 58.87 60.24 1jxg n SER 48 Cb 0.53 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.73 1jxg n SER 48 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1jxg n GLY 49 N -0.66 1.95 3.80 0.23 0.00 -1.26 -4.87 105.19 104.38 1jxg n GLY 49 Ca 0.00 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.65 1jxg n GLY 49 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1jxg s VAL 50 N -0.05 5.34 -0.83 1.61 1.01 0.56 -5.00 120.40 123.04 1jxg s VAL 50 Ca 0.00 0.43 -0.23 0.00 0.00 0.00 0.00 61.98 62.18 1jxg s VAL 50 Cb 0.00 -3.54 0.07 0.00 0.00 0.00 0.00 36.38 32.91 1jxg s VAL 50 CO 0.00 0.51 1.20 -0.62 0.00 0.00 0.00 175.10 176.19 1jxg s ASP 51 N -0.32 6.35 0.52 3.32 2.15 -1.26 -4.90 116.67 122.53 1jxg s ASP 51 Ca 0.16 -1.20 0.18 0.00 0.43 0.00 0.00 52.55 52.11 1jxg s ASP 51 Cb -0.13 -2.49 1.29 0.00 -0.30 0.00 0.00 42.92 41.30 1jxg s ASP 51 CO 0.05 -1.47 2.11 0.00 -0.17 0.00 0.00 175.17 175.68 1jxg h ALA 52 N 9.58 2.12 0.00 3.66 0.00 -1.93 -0.60 119.26 132.09 1jxg h ALA 52 Ca -0.07 -0.01 -0.05 0.00 0.00 0.00 0.00 54.91 54.79 1jxg h ALA 52 Cb 1.04 0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.83 1jxg h ALA 52 CO 1.25 -0.16 -0.22 0.66 0.00 0.00 0.00 179.25 180.78 1jxg h SER 53 N 0.01 0.00 1.33 0.00 4.64 -1.90 -2.36 113.55 115.27 1jxg h SER 53 Ca 0.07 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.39 1jxg h SER 53 Cb 0.26 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.35 1jxg h SER 53 CO -0.00 0.22 0.00 0.11 -0.87 0.00 0.00 176.83 176.29 1jxg h LYS 54 N 0.00 0.00 0.00 4.77 1.57 -1.52 -3.22 116.57 118.17 1jxg h LYS 54 Ca -0.00 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 1jxg h LYS 54 Cb 0.46 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.77 1jxg h LYS 54 CO 0.03 0.00 0.00 0.44 -0.57 0.00 0.00 179.45 179.35 1jxg n ILE 55 N -2.63 0.82 -4.25 1.86 -5.35 -0.93 -5.03 119.36 103.84 1jxg n ILE 55 Ca 0.03 -0.87 -0.26 0.00 -0.27 0.00 0.00 62.75 61.38 1jxg n ILE 55 Cb 0.38 0.60 -0.08 0.00 -1.74 0.00 0.00 39.64 38.79 1jxg n ILE 55 CO 0.00 0.00 0.00 -0.44 -1.76 0.00 0.00 176.55 174.35 1jxg s SER 56 N -0.82 4.51 0.54 7.28 0.01 -0.98 -4.80 113.70 119.45 1jxg s SER 56 Ca 0.00 -0.51 -0.10 0.00 1.31 0.00 0.00 55.95 56.65 1jxg s SER 56 Cb 0.00 -0.86 -0.05 0.00 0.21 0.00 0.00 66.02 65.32 1jxg s SER 56 CO 0.00 0.09 0.93 -0.04 0.41 0.00 0.00 173.24 174.62 1jxg s MET 57 N -2.97 3.65 0.51 12.44 -1.94 0.13 -4.97 119.30 126.14 1jxg s MET 57 Ca 0.27 0.59 -0.19 0.00 -1.71 0.00 0.00 55.69 54.64 1jxg s MET 57 Cb -0.09 -2.21 -0.08 0.00 2.01 0.00 0.00 34.83 34.47 1jxg s MET 57 CO 0.17 -0.37 1.04 0.45 -0.01 0.00 0.00 175.02 176.30 1jxg s SER 58 N -3.91 6.25 0.35 3.03 0.15 -1.26 -4.67 113.70 113.64 1jxg s SER 58 Ca 0.53 1.90 0.26 0.00 0.70 0.00 0.00 55.95 59.34 1jxg s SER 58 Cb -0.11 -2.55 1.19 0.00 -1.71 0.00 0.00 66.02 62.84 1jxg s SER 58 CO 0.46 -0.85 1.79 -0.33 1.20 0.00 0.00 173.24 175.51 1jxg h GLU 59 N 1.34 0.00 0.00 5.44 5.08 -1.97 -1.54 114.58 122.93 1jxg h GLU 59 Ca -0.49 0.00 -0.04 0.00 -1.00 0.00 0.00 59.36 57.83 1jxg h GLU 59 Cb 1.22 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.46 1jxg h GLU 59 CO 0.59 0.00 -0.28 0.93 -1.00 0.00 0.00 179.01 179.24 1jxg h GLU 60 N 0.00 0.00 -5.45 2.33 5.08 -2.04 -3.45 114.58 111.05 1jxg h GLU 60 Ca 0.00 0.00 -0.62 0.00 -1.00 0.00 0.00 59.36 57.74 1jxg h GLU 60 Cb 0.28 0.00 -0.12 0.00 0.50 0.00 0.00 28.75 29.41 1jxg h GLU 60 CO 0.00 0.16 0.10 -0.51 -1.00 0.00 0.00 179.01 177.76 1jxg s ASP 61 N -6.20 6.50 0.09 1.42 1.01 -0.58 -5.08 116.67 113.83 1jxg s ASP 61 Ca 0.05 0.54 0.06 0.00 0.71 0.00 0.00 52.55 53.92 1jxg s ASP 61 Cb 0.06 -2.32 -0.03 0.00 1.01 0.00 0.00 42.92 41.64 1jxg s ASP 61 CO 0.71 -0.38 -0.16 -0.76 0.21 0.00 0.00 175.17 174.78 1jxg s LEU 62 N 2.48 2.31 -0.33 1.23 1.43 -1.26 -4.69 118.68 119.85 1jxg s LEU 62 Ca 0.24 -0.68 -0.17 0.00 -1.03 0.00 0.00 54.13 52.49 1jxg s LEU 62 Cb -0.15 -0.65 -0.01 0.00 0.03 0.00 0.00 46.19 45.40 1jxg s LEU 62 CO 0.10 -0.04 0.47 -0.76 0.23 0.00 0.00 176.35 176.35 1jxg s LEU 63 N -1.94 4.28 -0.05 1.79 1.43 0.37 -4.95 118.68 119.61 1jxg s LEU 63 Ca 0.03 0.06 0.20 0.00 -1.03 0.00 0.00 54.13 53.39 1jxg s LEU 63 Cb -0.09 -2.54 -0.31 0.00 0.03 0.00 0.00 46.19 43.29 1jxg s LEU 63 CO 0.03 -0.39 0.40 0.59 0.23 0.00 0.00 176.35 177.20 1jxg n ASN 64 N 5.61 0.33 -4.37 2.29 3.02 -1.26 -1.80 115.26 119.08 1jxg n ASN 64 Ca -0.06 0.00 -0.25 0.00 -0.03 0.00 0.00 54.58 54.24 1jxg n ASN 64 Cb 0.49 1.80 -0.12 0.00 -0.61 0.00 0.00 39.78 41.35 1jxg n ASN 64 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1jxg s ALA 65 N -3.29 2.22 0.36 5.41 0.00 -1.26 -4.86 121.76 120.34 1jxg s ALA 65 Ca -0.08 -1.50 -0.28 0.00 0.00 0.00 0.00 51.96 50.10 1jxg s ALA 65 Cb 0.12 -0.28 -0.11 0.00 0.00 0.00 0.00 23.12 22.85 1jxg s ALA 65 CO 0.84 0.38 1.45 0.21 0.00 0.00 0.00 175.76 178.64 1jxg s LYS 66 N -2.48 4.17 0.00 0.00 2.20 -1.26 -2.83 119.74 119.55 1jxg s LYS 66 Ca 0.16 2.49 0.00 0.00 -0.36 0.00 0.00 55.97 58.25 1jxg s LYS 66 Cb -0.08 -3.00 0.00 0.00 -1.51 0.00 0.00 37.83 33.24 1jxg s LYS 66 CO 0.07 -0.46 0.00 0.41 -0.36 0.00 0.00 175.35 175.01 1jxg n GLY 67 N 0.67 1.76 3.75 5.54 0.00 -0.24 -4.98 105.19 111.68 1jxg n GLY 67 Ca 0.01 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.66 1jxg n GLY 67 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1jxg s GLU 68 N -0.67 2.98 0.10 1.61 2.02 -1.13 -4.73 118.70 118.89 1jxg s GLU 68 Ca 0.00 2.10 0.03 0.00 0.02 0.00 0.00 54.97 57.13 1jxg s GLU 68 Cb 0.00 -2.10 -0.04 0.00 0.10 0.00 0.00 34.13 32.09 1jxg s GLU 68 CO 0.00 -1.27 -0.10 0.95 0.02 0.00 0.00 175.26 174.86 1jxg s THR 69 N -1.38 0.90 -0.04 3.63 -4.23 -1.26 -0.39 115.64 112.86 1jxg s THR 69 Ca 0.75 -1.67 -0.01 0.00 -1.18 0.00 0.00 61.69 59.58 1jxg s THR 69 Cb -0.38 -1.39 0.03 0.00 1.34 0.00 0.00 72.50 72.11 1jxg s THR 69 CO 0.43 -0.60 0.03 0.12 -0.54 0.00 0.00 174.62 174.05 1jxg s PHE 70 N -2.58 0.29 -0.10 3.99 5.36 -0.35 -5.00 117.98 119.60 1jxg s PHE 70 Ca 0.06 0.07 -0.05 0.00 -0.96 0.00 0.00 56.93 56.04 1jxg s PHE 70 Cb -0.02 -0.53 -0.04 0.00 -0.34 0.00 0.00 43.02 42.09 1jxg s PHE 70 CO -0.01 -0.20 0.11 -1.21 -1.46 0.00 0.00 175.22 172.45 1jxg s GLU 71 N 1.74 3.33 -0.01 10.12 2.02 -1.26 -0.84 118.70 133.80 1jxg s GLU 71 Ca 0.00 -0.22 0.03 0.00 0.02 0.00 0.00 54.97 54.80 1jxg s GLU 71 Cb -0.13 -3.08 -0.00 0.00 0.10 0.00 0.00 34.13 31.02 1jxg s GLU 71 CO -0.03 0.75 -0.08 0.08 0.02 0.00 0.00 175.26 175.99 1jxg s VAL 72 N -1.04 0.68 -0.08 2.63 1.01 -0.44 -5.00 120.40 118.16 1jxg s VAL 72 Ca 0.16 -0.35 0.04 0.00 0.00 0.00 0.00 61.98 61.83 1jxg s VAL 72 Cb -0.12 -0.58 0.00 0.00 0.00 0.00 0.00 36.38 35.68 1jxg s VAL 72 CO 0.05 0.20 -0.21 0.00 0.00 0.00 0.00 175.10 175.14 1jxg s ALA 73 N -0.11 1.92 -0.03 5.51 0.00 -1.26 -0.28 121.76 127.51 1jxg s ALA 73 Ca 0.02 -0.84 0.05 0.00 0.00 0.00 0.00 51.96 51.18 1jxg s ALA 73 Cb -0.04 -0.71 -0.03 0.00 0.00 0.00 0.00 23.12 22.34 1jxg s ALA 73 CO -0.00 0.27 -0.16 -0.51 0.00 0.00 0.00 175.76 175.36 1jxg s LEU 74 N 0.29 2.63 0.01 0.00 1.43 0.06 -4.99 118.68 118.11 1jxg s LEU 74 Ca -0.14 -0.26 -0.02 0.00 -1.03 0.00 0.00 54.13 52.68 1jxg s LEU 74 Cb -0.16 -1.52 -0.01 0.00 0.03 0.00 0.00 46.19 44.52 1jxg s LEU 74 CO 0.06 0.33 -0.04 -1.54 0.23 0.00 0.00 176.35 175.40 1jxg n SER 75 N 2.22 0.65 -4.77 2.29 3.41 -1.26 -0.05 113.62 116.11 1jxg n SER 75 Ca -0.17 0.09 -0.41 0.00 -0.26 0.00 0.00 58.87 58.12 1jxg n SER 75 Cb 0.52 -0.22 -0.01 0.00 -0.26 0.00 0.00 64.21 64.24 1jxg n SER 75 CO 0.00 0.00 0.00 0.20 -0.16 0.00 0.00 175.04 175.08 1jxg s ASN 76 N -5.59 6.59 0.51 4.04 -0.87 -1.26 -4.43 114.94 113.93 1jxg s ASN 76 Ca -0.04 2.83 -0.20 0.00 -1.57 0.00 0.00 52.86 53.88 1jxg s ASN 76 Cb 0.01 -2.65 -0.07 0.00 -0.02 0.00 0.00 41.25 38.51 1jxg s ASN 76 CO 0.05 -0.69 1.07 -0.54 -2.57 0.00 0.00 177.10 174.42 1jxg s LYS 77 N -1.74 3.63 0.00 -0.60 1.02 -1.26 -4.74 119.74 116.05 1jxg s LYS 77 Ca 0.52 1.45 0.00 0.00 0.02 0.00 0.00 55.97 57.96 1jxg s LYS 77 Cb -0.43 -2.06 0.00 0.00 -0.52 0.00 0.00 37.83 34.82 1jxg s LYS 77 CO 0.56 -0.59 0.00 0.41 -0.92 0.00 0.00 175.35 174.81 1jxg n GLY 78 N -0.11 0.65 3.78 -3.33 0.00 0.26 -4.80 105.19 101.64 1jxg n GLY 78 Ca 0.10 -2.22 -0.39 0.00 0.00 0.00 0.00 46.02 43.52 1jxg n GLY 78 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1jxg s GLU 79 N -0.75 4.25 -0.18 1.61 2.02 -1.26 -0.70 118.70 123.69 1jxg s GLU 79 Ca 0.00 0.70 0.01 0.00 0.02 0.00 0.00 54.97 55.70 1jxg s GLU 79 Cb 0.00 -3.30 0.03 0.00 0.10 0.00 0.00 34.13 30.96 1jxg s GLU 79 CO 0.00 0.48 -0.15 0.71 0.02 0.00 0.00 175.26 176.32 1jxg s TYR 80 N -0.56 2.50 -0.02 1.61 1.51 0.69 -3.48 117.35 119.61 1jxg s TYR 80 Ca 0.29 -1.52 -0.15 0.00 -1.01 0.00 0.00 57.07 54.68 1jxg s TYR 80 Cb -0.18 -1.74 -0.05 0.00 -0.11 0.00 0.00 41.96 39.88 1jxg s TYR 80 CO 0.17 -0.75 0.41 -1.12 -1.11 0.00 0.00 175.55 173.16 1jxg s SER 81 N 1.37 6.79 0.15 2.29 0.01 -0.14 -1.08 113.70 123.09 1jxg s SER 81 Ca 0.03 0.93 0.00 0.00 1.31 0.00 0.00 55.95 58.22 1jxg s SER 81 Cb -0.14 -2.25 -0.04 0.00 0.21 0.00 0.00 66.02 63.79 1jxg s SER 81 CO -0.11 0.28 0.03 0.72 0.41 0.00 0.00 173.24 174.57 1jxg s PHE 82 N -0.82 1.03 0.23 2.43 -0.12 -0.31 -3.78 117.98 116.65 1jxg s PHE 82 Ca 0.24 -1.13 -0.14 0.00 -0.05 0.00 0.00 56.93 55.85 1jxg s PHE 82 Cb -0.16 -0.59 0.00 0.00 -0.63 0.00 0.00 43.02 41.64 1jxg s PHE 82 CO 0.13 -0.36 0.48 1.52 -0.05 0.00 0.00 175.22 176.94 1jxg s TYR 83 N -3.85 0.25 -0.29 3.49 1.13 0.32 -0.98 117.35 117.41 1jxg s TYR 83 Ca 0.24 -0.62 -0.10 0.00 -1.41 0.00 0.00 57.07 55.18 1jxg s TYR 83 Cb 0.07 0.23 -0.03 0.00 -1.10 0.00 0.00 41.96 41.14 1jxg s TYR 83 CO 0.03 -0.97 0.17 0.00 -2.51 0.00 0.00 175.55 172.26 1jxg h SER 85 N 8.37 1.07 0.84 0.00 4.64 -1.90 -1.99 113.55 124.58 1jxg h SER 85 Ca -0.34 -0.18 0.00 0.00 -0.47 0.00 0.00 61.79 60.79 1jxg h SER 85 Cb 1.17 -0.28 0.00 0.00 -0.31 0.00 0.00 62.40 62.98 1jxg h SER 85 CO 0.59 0.97 0.00 -0.81 -0.87 0.00 0.00 176.83 176.71 1jxg n PRO 86 N -4.26 0.20 -0.89 4.77 -0.04 -1.26 -3.43 135.00 130.08 1jxg n PRO 86 Ca 0.06 0.38 -0.04 0.00 -0.04 0.00 0.00 63.50 63.87 1jxg n PRO 86 Cb 0.21 -1.85 0.18 0.00 -0.04 0.00 0.00 33.50 32.01 1jxg n PRO 86 CO 0.00 0.00 0.00 0.72 -0.04 0.00 0.00 175.50 176.18 1jxg n HIS 87 N -2.21 0.93 -0.02 0.54 8.25 -0.77 -4.74 115.22 117.20 1jxg n HIS 87 Ca 0.03 -1.68 -0.13 0.00 -0.26 0.00 0.00 57.72 55.68 1jxg n HIS 87 Cb 0.26 -0.42 -0.09 0.00 1.12 0.00 0.00 29.99 30.87 1jxg n HIS 87 CO 0.00 0.00 0.00 1.96 0.64 0.00 0.00 176.34 178.94 1jxg h GLN 88 N 1.16 0.07 -0.87 -0.41 4.20 -1.51 -1.31 115.11 116.44 1jxg h GLN 88 Ca 0.17 -0.03 0.17 0.00 0.06 0.00 0.00 58.65 59.02 1jxg h GLN 88 Cb 1.38 -0.00 -0.07 0.00 0.30 0.00 0.00 27.48 29.09 1jxg h GLN 88 CO 0.32 0.45 0.57 0.78 -0.67 0.00 0.00 178.83 180.28 1jxg h GLY 89 N -0.30 0.99 1.81 3.46 0.00 -1.88 -0.32 103.07 106.84 1jxg h GLY 89 Ca 0.01 -0.23 0.00 0.00 0.00 0.00 0.00 47.33 47.11 1jxg h GLY 89 CO 0.00 0.04 0.00 0.00 0.00 0.00 0.00 176.54 176.58 1jxg n ALA 90 N -2.48 2.31 -1.17 3.60 0.00 -1.04 -4.92 120.51 116.81 1jxg n ALA 90 Ca 0.18 -0.11 0.00 0.00 0.00 0.00 0.00 53.44 53.51 1jxg n ALA 90 Cb 0.58 -1.45 0.00 0.00 0.00 0.00 0.00 19.45 18.58 1jxg n ALA 90 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1jxg n GLY 91 N 1.22 0.68 3.48 0.00 0.00 -0.13 -4.95 105.19 105.49 1jxg n GLY 91 Ca 0.10 -0.73 -0.43 0.00 0.00 0.00 0.00 46.02 44.95 1jxg n GLY 91 CO 0.00 0.00 0.00 -0.29 0.00 0.00 0.00 173.32 173.03 1jxg s MET 92 N -2.49 3.54 0.05 1.61 -2.45 -0.54 -4.92 119.30 114.10 1jxg s MET 92 Ca 0.00 -1.45 -0.01 0.00 -1.25 0.00 0.00 55.69 52.99 1jxg s MET 92 Cb 0.00 -4.95 -0.04 0.00 1.25 0.00 0.00 34.83 31.09 1jxg s MET 92 CO 0.00 -1.91 -0.03 0.14 1.05 0.00 0.00 175.02 174.27 1jxg s VAL 93 N 3.55 0.27 0.34 10.11 -7.23 -1.26 -1.59 120.40 124.59 1jxg s VAL 93 Ca 0.35 -1.77 -0.08 0.00 -1.81 0.00 0.00 61.98 58.68 1jxg s VAL 93 Cb -0.05 -1.47 0.02 0.00 0.56 0.00 0.00 36.38 35.44 1jxg s VAL 93 CO -0.07 -0.95 0.57 -0.83 -0.31 0.00 0.00 175.10 173.51 1jxg s GLY 94 N -2.85 1.04 -0.14 2.32 0.00 -0.15 -4.63 107.32 102.91 1jxg s GLY 94 Ca 0.06 -1.21 -0.09 0.00 0.00 0.00 0.00 44.72 43.48 1jxg s GLY 94 CO -0.09 -0.75 0.34 1.25 0.00 0.00 0.00 173.10 173.86 1jxg s LYS 95 N -2.96 0.34 -0.07 2.90 2.20 0.19 -1.16 119.74 121.19 1jxg s LYS 95 Ca 0.25 0.61 0.04 0.00 -0.36 0.00 0.00 55.97 56.51 1jxg s LYS 95 Cb -0.02 0.02 -0.00 0.00 -1.51 0.00 0.00 37.83 36.32 1jxg s LYS 95 CO 0.16 -0.12 -0.20 0.54 -0.36 0.00 0.00 175.35 175.37 1jxg s VAL 96 N 0.95 1.70 -0.19 4.02 0.11 -0.24 -2.30 120.40 124.43 1jxg s VAL 96 Ca -0.06 -0.84 -0.04 0.00 -2.93 0.00 0.00 61.98 58.11 1jxg s VAL 96 Cb -0.07 -1.47 -0.02 0.00 -1.53 0.00 0.00 36.38 33.29 1jxg s VAL 96 CO -0.07 0.48 -0.02 -0.89 -3.33 0.00 0.00 175.10 171.27 1jxg s THR 97 N 0.21 3.79 -0.28 5.04 2.01 -0.54 -0.22 115.64 125.65 1jxg s THR 97 Ca -0.11 -0.37 -0.20 0.00 0.31 0.00 0.00 61.69 61.32 1jxg s THR 97 Cb -0.15 -2.70 -0.02 0.00 0.01 0.00 0.00 72.50 69.65 1jxg s THR 97 CO 0.05 0.44 0.61 -0.69 -0.69 0.00 0.00 174.62 174.34 1jxg s VAL 98 N 0.94 4.98 -2.12 3.82 1.01 0.12 -0.98 120.40 128.19 1jxg s VAL 98 Ca 0.01 0.97 0.31 0.00 0.00 0.00 0.00 61.98 63.27 1jxg s VAL 98 Cb -0.14 -3.94 0.83 0.00 0.00 0.00 0.00 36.38 33.12 1jxg s VAL 98 CO 0.01 -0.03 2.12 0.59 0.00 0.00 0.00 175.10 177.79