#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 2.02 -0.15 3.17 1.01 0.10 -5.00 121.20 122.35 1jxg s ILE 1 Ca 0.00 -0.98 -0.15 0.00 0.00 0.00 0.00 60.65 59.52 1jxg s ILE 1 Cb 0.00 -1.76 -0.05 0.00 0.01 0.00 0.00 42.46 40.66 1jxg s ILE 1 CO 0.00 0.55 0.34 -1.81 0.00 0.00 0.00 174.94 174.01 1jxg s ASP 2 N 0.54 6.50 -0.10 3.58 1.01 -1.26 -0.76 116.67 126.18 1jxg s ASP 2 Ca -0.14 0.59 0.02 0.00 0.71 0.00 0.00 52.55 53.73 1jxg s ASP 2 Cb -0.17 -2.21 0.01 0.00 1.01 0.00 0.00 42.92 41.56 1jxg s ASP 2 CO 0.05 0.09 -0.18 -0.69 0.21 0.00 0.00 175.17 174.65 1jxg s VAL 3 N 0.44 1.64 0.08 -1.27 1.01 -0.15 -4.52 120.40 117.64 1jxg s VAL 3 Ca 0.19 -0.75 -0.26 0.00 0.00 0.00 0.00 61.98 61.16 1jxg s VAL 3 Cb -0.14 -1.47 -0.06 0.00 0.00 0.00 0.00 36.38 34.72 1jxg s VAL 3 CO 0.06 0.47 0.79 -0.76 0.00 0.00 0.00 175.10 175.65 1jxg s LEU 4 N 0.75 4.49 -0.55 3.92 1.43 0.34 -0.60 118.68 128.46 1jxg s LEU 4 Ca -0.11 1.54 -0.19 0.00 -1.03 0.00 0.00 54.13 54.34 1jxg s LEU 4 Cb -0.16 -3.29 0.08 0.00 0.03 0.00 0.00 46.19 42.86 1jxg s LEU 4 CO 0.02 0.06 0.66 -0.76 0.23 0.00 0.00 176.35 176.56 1jxg s LEU 5 N -0.34 5.23 0.00 1.79 1.43 0.32 -1.23 118.68 125.88 1jxg s LEU 5 Ca 0.39 -1.22 0.00 0.00 -1.03 0.00 0.00 54.13 52.26 1jxg s LEU 5 Cb -0.21 -2.36 0.00 0.00 0.03 0.00 0.00 46.19 43.65 1jxg s LEU 5 CO 0.25 -1.01 0.00 0.61 0.23 0.00 0.00 176.35 176.43 1jxg n GLY 6 N 5.24 0.22 3.79 -3.19 0.00 0.32 -0.99 105.19 110.57 1jxg n GLY 6 Ca -0.08 -1.29 -0.31 0.00 0.00 0.00 0.00 46.02 44.34 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 -0.46 2.42 0.42 4.61 0.00 -0.40 -4.18 121.76 124.17 1jxg s ALA 7 Ca 0.00 0.14 0.17 0.00 0.00 0.00 0.00 51.96 52.27 1jxg s ALA 7 Cb 0.00 -3.21 1.08 0.00 0.00 0.00 0.00 23.12 20.99 1jxg s ALA 7 CO 0.00 -1.54 1.88 -0.44 0.00 0.00 0.00 175.76 175.66 1jxg h ASP 8 N -0.95 0.39 -0.01 0.00 3.32 -1.95 0.07 116.42 117.28 1jxg h ASP 8 Ca -0.44 0.03 0.00 0.00 0.02 0.00 0.00 57.03 56.64 1jxg h ASP 8 Cb 1.23 -0.04 0.00 0.00 0.22 0.00 0.00 39.33 40.74 1jxg h ASP 8 CO 0.54 0.17 0.00 -0.90 -1.72 0.00 0.00 179.24 177.34 1jxg n ASP 9 N -4.49 0.19 0.00 6.45 5.75 -1.26 -4.89 116.55 118.30 1jxg n ASP 9 Ca 0.18 -1.33 0.00 0.00 -0.01 0.00 0.00 54.79 53.62 1jxg n ASP 9 Cb 0.65 -0.01 0.00 0.00 -1.03 0.00 0.00 41.12 40.73 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 0.89 0.74 3.75 6.12 0.00 0.01 -5.05 105.19 111.65 1jxg n GLY 10 Ca 0.17 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.81 1jxg n GLY 10 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1jxg s SER 11 N -2.95 5.12 -1.26 1.61 0.01 -1.25 -4.59 113.70 110.39 1jxg s SER 11 Ca 0.00 2.75 -0.14 0.00 1.31 0.00 0.00 55.95 59.87 1jxg s SER 11 Cb 0.00 -2.63 0.15 0.00 0.21 0.00 0.00 66.02 63.74 1jxg s SER 11 CO 0.00 -1.67 1.63 0.18 0.41 0.00 0.00 173.24 173.79 1jxg n LEU 12 N -1.21 5.57 -3.94 2.44 4.77 -1.26 -1.28 117.00 122.10 1jxg n LEU 12 Ca 0.11 -4.39 -0.10 0.00 -0.03 0.00 0.00 56.01 51.61 1jxg n LEU 12 Cb 0.46 -1.61 -0.10 0.00 -2.33 0.00 0.00 43.42 39.83 1jxg n LEU 12 CO 0.52 0.79 -0.24 0.00 -1.33 0.00 0.00 177.39 177.12 1jxg s ALA 13 N 1.87 -0.05 0.14 -1.18 0.00 -1.26 -3.60 121.76 117.68 1jxg s ALA 13 Ca 0.44 -0.51 -0.27 0.00 0.00 0.00 0.00 51.96 51.63 1jxg s ALA 13 Cb 0.02 0.20 -0.07 0.00 0.00 0.00 0.00 23.12 23.27 1jxg s ALA 13 CO 0.01 -0.27 0.83 -0.06 0.00 0.00 0.00 175.76 176.27 1jxg s PHE 14 N -2.19 3.87 -0.23 0.00 0.08 -1.26 -0.52 117.98 117.73 1jxg s PHE 14 Ca -0.09 1.67 -0.01 0.00 0.12 0.00 0.00 56.93 58.62 1jxg s PHE 14 Cb -0.04 -2.86 0.07 0.00 -0.57 0.00 0.00 43.02 39.62 1jxg s PHE 14 CO -0.03 0.41 0.01 0.08 -0.10 0.00 0.00 175.22 175.59 1jxg s VAL 15 N -0.74 0.94 0.74 -0.44 1.01 -0.37 -2.51 120.40 119.03 1jxg s VAL 15 Ca 0.39 -0.93 -0.11 0.00 0.00 0.00 0.00 61.98 61.33 1jxg s VAL 15 Cb -0.23 -1.40 0.03 0.00 0.00 0.00 0.00 36.38 34.78 1jxg s VAL 15 CO 0.27 -0.25 1.08 -2.16 0.00 0.00 0.00 175.10 174.04 1jxg s PRO 16 N 1.65 2.57 -0.20 2.72 0.04 -1.26 -0.51 135.00 140.02 1jxg s PRO 16 Ca -0.01 0.76 0.14 0.00 0.04 0.00 0.00 61.00 61.94 1jxg s PRO 16 Cb -0.18 -1.96 -0.23 0.00 0.04 0.00 0.00 34.50 32.17 1jxg s PRO 16 CO -0.10 -1.31 0.05 -1.13 0.04 0.00 0.00 177.00 174.55 1jxg n SER 17 N -3.24 0.46 -4.06 6.66 3.41 -1.04 -4.82 113.62 110.98 1jxg n SER 17 Ca 0.07 -0.00 -0.28 0.00 -0.26 0.00 0.00 58.87 58.40 1jxg n SER 17 Cb 0.55 0.65 -0.17 0.00 -0.26 0.00 0.00 64.21 64.98 1jxg n SER 17 CO 0.00 0.00 0.00 -1.61 -0.16 0.00 0.00 175.04 173.27 1jxg s GLU 18 N -2.50 2.13 0.23 4.33 2.02 -1.26 -0.73 118.70 122.91 1jxg s GLU 18 Ca -0.15 -0.54 -0.16 0.00 0.02 0.00 0.00 54.97 54.14 1jxg s GLU 18 Cb 0.07 -1.76 0.01 0.00 0.10 0.00 0.00 34.13 32.55 1jxg s GLU 18 CO 0.78 -0.01 0.54 -0.59 0.02 0.00 0.00 175.26 176.01 1jxg s PHE 19 N 0.81 0.04 0.04 1.61 -0.71 -0.84 -4.99 117.98 113.95 1jxg s PHE 19 Ca -0.11 -0.41 0.04 0.00 -1.04 0.00 0.00 56.93 55.41 1jxg s PHE 19 Cb -0.16 0.37 -0.02 0.00 -1.21 0.00 0.00 43.02 42.00 1jxg s PHE 19 CO 0.02 -1.00 -0.13 -1.12 -1.34 0.00 0.00 175.22 171.65 1jxg s SER 20 N -2.93 1.53 0.00 1.98 0.01 -1.26 -1.27 113.70 111.76 1jxg s SER 20 Ca 0.14 -0.46 0.00 0.00 1.31 0.00 0.00 55.95 56.94 1jxg s SER 20 Cb -0.02 -0.09 0.00 0.00 0.21 0.00 0.00 66.02 66.13 1jxg s SER 20 CO 0.03 0.00 0.00 0.00 0.41 0.00 0.00 173.24 173.68 1jxg s SER 22 N 1.49 1.42 0.21 0.00 0.01 -1.26 -1.27 113.70 114.30 1jxg s SER 22 Ca 0.00 -1.42 -0.32 0.00 1.31 0.00 0.00 55.95 55.52 1jxg s SER 22 Cb 0.00 0.18 -0.14 0.00 0.21 0.00 0.00 66.02 66.27 1jxg s SER 22 CO 0.00 -0.74 1.44 -2.65 0.41 0.00 0.00 173.24 171.69 1jxg n PRO 23 N -0.52 2.01 0.00 12.44 -0.02 -1.26 -0.88 135.00 146.77 1jxg n PRO 23 Ca -0.00 0.72 0.00 0.00 -2.02 0.00 0.00 63.50 62.20 1jxg n PRO 23 Cb 0.66 -2.40 0.00 0.00 -0.02 0.00 0.00 33.50 31.74 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 2.45 0.25 3.60 -1.23 0.00 0.66 -4.99 105.19 105.93 1jxg n GLY 24 Ca 0.13 0.00 -0.54 0.00 0.00 0.00 0.00 46.02 45.62 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 0.83 2.99 -0.06 0.00 1.02 -1.26 -0.60 119.74 122.65 1jxg s LYS 26 Ca 0.87 -0.73 0.04 0.00 0.02 0.00 0.00 55.97 56.17 1jxg s LYS 26 Cb -1.00 -2.48 0.00 0.00 -0.52 0.00 0.00 37.83 33.83 1jxg s LYS 26 CO 0.50 0.36 -0.18 0.42 -0.92 0.00 0.00 175.35 175.53 1jxg s ILE 27 N -0.06 1.56 -0.28 2.17 1.01 0.36 -0.72 121.20 125.24 1jxg s ILE 27 Ca -0.03 -0.76 -0.01 0.00 0.00 0.00 0.00 60.65 59.84 1jxg s ILE 27 Cb -0.14 -1.35 0.05 0.00 0.01 0.00 0.00 42.46 41.02 1jxg s ILE 27 CO 0.04 0.45 -0.04 -0.69 0.00 0.00 0.00 174.94 174.70 1jxg s VAL 28 N 0.21 2.76 -0.11 2.92 1.01 0.06 -1.00 120.40 126.25 1jxg s VAL 28 Ca -0.09 -1.36 -0.19 0.00 0.00 0.00 0.00 61.98 60.34 1jxg s VAL 28 Cb -0.14 -2.55 -0.04 0.00 0.00 0.00 0.00 36.38 33.65 1jxg s VAL 28 CO 0.04 -0.01 0.53 -0.36 0.00 0.00 0.00 175.10 175.30 1jxg s PHE 29 N 1.23 3.52 -0.09 5.22 0.08 -0.04 -0.98 117.98 126.92 1jxg s PHE 29 Ca -0.05 0.96 0.03 0.00 0.12 0.00 0.00 56.93 57.99 1jxg s PHE 29 Cb -0.19 -2.62 0.01 0.00 -0.57 0.00 0.00 43.02 39.65 1jxg s PHE 29 CO -0.03 0.14 -0.17 0.21 -0.10 0.00 0.00 175.22 175.27 1jxg s LYS 30 N 0.72 2.26 0.11 0.44 2.20 0.23 -1.38 119.74 124.32 1jxg s LYS 30 Ca 0.28 -0.60 -0.31 0.00 -0.36 0.00 0.00 55.97 54.99 1jxg s LYS 30 Cb -0.16 -1.82 -0.10 0.00 -1.51 0.00 0.00 37.83 34.24 1jxg s LYS 30 CO 0.12 0.04 1.77 -0.80 -0.36 0.00 0.00 175.35 176.12 1jxg s ASN 31 N 0.68 6.47 0.03 1.43 0.01 0.15 -0.52 114.94 123.19 1jxg s ASN 31 Ca -0.13 2.68 -0.00 0.00 -0.71 0.00 0.00 52.86 54.70 1jxg s ASN 31 Cb -0.16 -2.57 -0.00 0.00 0.41 0.00 0.00 41.25 38.93 1jxg s ASN 31 CO 0.03 -0.97 -0.01 -3.20 -1.51 0.00 0.00 177.10 171.45 1jxg n ASN 32 N 5.59 0.40 -3.55 -1.22 5.15 -0.16 -0.90 115.26 120.58 1jxg n ASN 32 Ca 0.17 0.05 -0.16 0.00 -0.60 0.00 0.00 54.58 54.04 1jxg n ASN 32 Cb 0.39 -0.13 -0.06 0.00 -0.53 0.00 0.00 39.78 39.45 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 -2.01 -1.81 0.00 5.20 0.00 -0.88 -4.92 121.76 117.34 1jxg s ALA 33 Ca -0.01 1.46 0.00 0.00 0.00 0.00 0.00 51.96 53.42 1jxg s ALA 33 Cb 0.00 -0.30 0.00 0.00 0.00 0.00 0.00 23.12 22.82 1jxg s ALA 33 CO 0.01 -0.35 0.00 0.41 0.00 0.00 0.00 175.76 175.83 1jxg n GLY 34 N 1.09 0.53 3.67 0.00 0.00 -1.26 -3.81 105.19 105.41 1jxg n GLY 34 Ca -0.17 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.56 1jxg n GLY 34 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1jxg s PHE 35 N -2.12 2.09 0.60 1.61 -0.12 -1.26 -4.73 117.98 114.04 1jxg s PHE 35 Ca 0.00 1.19 -0.19 0.00 -0.05 0.00 0.00 56.93 57.88 1jxg s PHE 35 Cb 0.00 -3.19 -0.03 0.00 -0.63 0.00 0.00 43.02 39.17 1jxg s PHE 35 CO 0.00 -2.77 1.26 -2.14 -0.05 0.00 0.00 175.22 171.53 1jxg s PRO 36 N -4.87 2.86 0.15 1.99 0.02 -1.26 -5.05 135.00 128.85 1jxg s PRO 36 Ca 0.65 1.98 0.01 0.00 0.02 0.00 0.00 61.00 63.66 1jxg s PRO 36 Cb -0.19 -1.97 -0.04 0.00 0.02 0.00 0.00 34.50 32.32 1jxg s PRO 36 CO 0.58 -1.33 -0.00 -1.01 -0.33 0.00 0.00 177.00 174.91 1jxg s HIS 37 N -1.46 1.08 0.22 6.54 3.76 -1.00 -4.96 115.29 119.47 1jxg s HIS 37 Ca 0.78 -1.03 0.02 0.00 -0.15 0.00 0.00 55.06 54.67 1jxg s HIS 37 Cb -0.35 -0.62 -0.01 0.00 1.11 0.00 0.00 32.58 32.72 1jxg s HIS 37 CO 0.38 -0.25 0.25 0.27 -0.85 0.00 0.00 174.74 174.54 1jxg n ASN 38 N -0.17 -0.68 -3.71 1.40 0.23 -1.26 -0.59 115.26 110.47 1jxg n ASN 38 Ca -0.08 -2.30 -0.24 0.00 -0.53 0.00 0.00 54.58 51.44 1jxg n ASN 38 Cb 0.63 1.37 -0.17 0.00 -2.08 0.00 0.00 39.78 39.53 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 -2.76 0.22 -0.04 1.53 1.09 -1.26 -3.95 121.20 116.03 1jxg s ILE 39 Ca 0.22 0.01 0.06 0.00 -1.10 0.00 0.00 60.65 59.83 1jxg s ILE 39 Cb 0.00 -0.55 -0.01 0.00 -1.06 0.00 0.00 42.46 40.84 1jxg s ILE 39 CO 0.16 0.06 -0.21 -0.69 -0.10 0.00 0.00 174.94 174.15 1jxg s VAL 40 N 2.02 1.71 -0.15 2.92 1.01 0.74 -1.30 120.40 127.36 1jxg s VAL 40 Ca 0.03 -0.89 -0.00 0.00 0.00 0.00 0.00 61.98 61.12 1jxg s VAL 40 Cb -0.14 -1.45 -0.00 0.00 0.00 0.00 0.00 36.38 34.79 1jxg s VAL 40 CO -0.06 0.48 -0.14 -0.36 0.00 0.00 0.00 175.10 175.02 1jxg s PHE 41 N -0.19 2.80 0.25 5.22 0.40 -1.26 -1.31 117.98 123.89 1jxg s PHE 41 Ca -0.00 -0.95 -0.23 0.00 -0.60 0.00 0.00 56.93 55.15 1jxg s PHE 41 Cb -0.11 -1.90 -0.09 0.00 0.51 0.00 0.00 43.02 41.43 1jxg s PHE 41 CO 0.02 -0.42 0.81 -0.51 0.70 0.00 0.00 175.22 175.82 1jxg s ASP 42 N 0.77 7.22 0.35 1.36 1.01 -1.26 -4.88 116.67 121.24 1jxg s ASP 42 Ca -0.06 1.61 0.06 0.00 0.71 0.00 0.00 52.55 54.88 1jxg s ASP 42 Cb -0.15 -2.49 0.74 0.00 1.01 0.00 0.00 42.92 42.03 1jxg s ASP 42 CO 0.01 0.03 1.92 -0.08 0.21 0.00 0.00 175.17 177.26 1jxg h GLU 43 N 3.48 0.74 0.00 8.23 4.57 -1.94 -0.32 114.58 129.35 1jxg h GLU 43 Ca -0.47 -0.04 0.00 0.00 -1.18 0.00 0.00 59.36 57.66 1jxg h GLU 43 Cb 1.19 -0.17 0.00 0.00 -0.16 0.00 0.00 28.75 29.62 1jxg h GLU 43 CO 0.65 0.49 0.00 -0.40 -1.18 0.00 0.00 179.01 178.57 1jxg n ASP 44 N -4.51 0.00 -0.25 1.04 3.85 -1.26 -3.26 116.55 112.16 1jxg n ASP 44 Ca 0.13 -0.94 0.07 0.00 -0.71 0.00 0.00 54.79 53.35 1jxg n ASP 44 Cb 0.31 0.00 0.11 0.00 -1.35 0.00 0.00 41.12 40.19 1jxg n ASP 44 CO 0.00 0.00 0.00 -1.20 -1.01 0.00 0.00 177.20 174.99 1jxg n SER 45 N -0.98 1.75 -4.32 -1.12 7.64 -0.14 -5.02 113.62 111.44 1jxg n SER 45 Ca 0.21 -2.90 -0.17 0.00 1.01 0.00 0.00 58.87 57.03 1jxg n SER 45 Cb 0.10 -0.39 -0.10 0.00 -1.01 0.00 0.00 64.21 62.81 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 -2.21 0.89 0.76 0.44 -4.36 -1.19 -1.44 121.20 114.08 1jxg s ILE 46 Ca 0.26 -2.01 -0.15 0.00 -0.26 0.00 0.00 60.65 58.49 1jxg s ILE 46 Cb 0.23 -2.41 0.05 0.00 1.25 0.00 0.00 42.46 41.58 1jxg s ILE 46 CO 0.01 -0.25 1.23 -2.84 0.24 0.00 0.00 174.94 173.34 1jxg s PRO 47 N -3.91 1.92 0.28 0.37 0.02 -1.24 -4.92 135.00 127.51 1jxg s PRO 47 Ca 0.31 1.86 -0.30 0.00 0.02 0.00 0.00 61.00 62.89 1jxg s PRO 47 Cb 0.06 -1.80 -0.13 0.00 0.02 0.00 0.00 34.50 32.66 1jxg s PRO 47 CO 0.10 -2.03 1.32 0.43 -0.33 0.00 0.00 177.00 176.49 1jxg n SER 48 N -2.86 2.56 0.00 2.53 7.64 -1.26 -2.46 113.62 119.77 1jxg n SER 48 Ca 0.14 1.17 0.00 0.00 1.01 0.00 0.00 58.87 61.19 1jxg n SER 48 Cb 0.50 -1.43 0.00 0.00 -1.01 0.00 0.00 64.21 62.27 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 1.56 0.80 3.72 0.23 0.00 -1.26 -5.02 105.19 105.22 1jxg n GLY 49 Ca 0.09 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.74 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 -3.11 5.29 -0.52 1.61 1.01 -1.03 -5.05 120.40 118.61 1jxg s VAL 50 Ca 0.00 0.57 -0.28 0.00 0.00 0.00 0.00 61.98 62.26 1jxg s VAL 50 Cb 0.00 -3.64 0.03 0.00 0.00 0.00 0.00 36.38 32.77 1jxg s VAL 50 CO 0.00 0.37 1.15 -0.62 0.00 0.00 0.00 175.10 176.00 1jxg s ASP 51 N 0.56 6.55 0.38 3.32 -1.08 -1.26 -4.90 116.67 120.23 1jxg s ASP 51 Ca 0.17 0.29 0.08 0.00 -0.52 0.00 0.00 52.55 52.57 1jxg s ASP 51 Cb -0.13 -2.55 0.76 0.00 -1.46 0.00 0.00 42.92 39.54 1jxg s ASP 51 CO 0.04 -1.34 1.93 0.00 0.52 0.00 0.00 175.17 176.32 1jxg h ALA 52 N 9.36 1.51 0.00 3.66 0.00 -1.95 -2.36 119.26 129.48 1jxg h ALA 52 Ca -0.24 -0.17 0.00 0.00 0.00 0.00 0.00 54.91 54.50 1jxg h ALA 52 Cb 1.06 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 18.74 1jxg h ALA 52 CO 1.15 0.35 0.00 0.66 0.00 0.00 0.00 179.25 181.41 1jxg h SER 53 N 0.34 0.00 0.64 0.00 4.64 -1.89 -0.86 113.55 116.42 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 0.29 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.38 1jxg h SER 53 CO 0.01 0.00 -0.63 0.29 -0.87 0.00 0.00 176.83 175.64 1jxg n LYS 54 N -2.81 0.16 0.00 4.77 4.76 -0.89 -4.16 118.16 119.99 1jxg n LYS 54 Ca -0.00 0.03 0.01 0.00 -2.87 0.00 0.00 58.31 55.48 1jxg n LYS 54 Cb 0.20 -1.59 -0.01 0.00 -1.84 0.00 0.00 35.03 31.79 1jxg n LYS 54 CO 0.00 0.00 0.00 0.44 -1.37 0.00 0.00 177.40 176.47 1jxg n ILE 55 N -1.82 0.00 -4.13 -0.18 -5.35 -0.78 -4.97 119.36 102.13 1jxg n ILE 55 Ca 0.04 -0.46 -0.30 0.00 -0.27 0.00 0.00 62.75 61.76 1jxg n ILE 55 Cb 0.39 1.00 -0.08 0.00 -1.74 0.00 0.00 39.64 39.22 1jxg n ILE 55 CO 0.00 0.00 0.00 -0.55 -1.76 0.00 0.00 176.55 174.24 1jxg s SER 56 N -1.13 5.09 0.56 7.28 0.15 -0.40 -4.86 113.70 120.40 1jxg s SER 56 Ca 0.01 -0.15 -0.17 0.00 0.70 0.00 0.00 55.95 56.34 1jxg s SER 56 Cb 0.01 -1.24 -0.05 0.00 -1.71 0.00 0.00 66.02 63.03 1jxg s SER 56 CO 0.07 0.18 1.04 -0.04 1.20 0.00 0.00 173.24 175.68 1jxg s MET 57 N -2.27 3.53 0.41 5.44 -1.94 -0.42 -4.88 119.30 119.18 1jxg s MET 57 Ca 0.26 1.18 -0.24 0.00 -1.71 0.00 0.00 55.69 55.17 1jxg s MET 57 Cb -0.12 -2.07 -0.08 0.00 2.01 0.00 0.00 34.83 34.57 1jxg s MET 57 CO 0.18 -0.63 1.13 -1.54 -0.01 0.00 0.00 175.02 174.15 1jxg s SER 58 N -2.72 6.52 0.56 3.03 1.04 -1.26 -4.66 113.70 116.22 1jxg s SER 58 Ca 0.63 2.25 0.26 0.00 0.48 0.00 0.00 55.95 59.57 1jxg s SER 58 Cb -0.15 -2.60 1.53 0.00 0.10 0.00 0.00 66.02 64.90 1jxg s SER 58 CO 0.33 -0.67 2.07 -0.08 0.98 0.00 0.00 173.24 175.86 1jxg h GLU 59 N 2.47 0.00 0.00 4.02 4.22 -1.96 -0.32 114.58 123.01 1jxg h GLU 59 Ca -0.49 0.00 0.00 0.00 0.08 0.00 0.00 59.36 58.95 1jxg h GLU 59 Cb 1.23 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.48 1jxg h GLU 59 CO 0.62 0.00 0.00 1.05 -2.18 0.00 0.00 179.01 178.50 1jxg h GLU 60 N 0.00 0.00 -5.97 1.92 -0.00 -2.03 -3.46 114.58 105.04 1jxg h GLU 60 Ca 0.13 0.00 -0.60 0.00 -0.00 0.00 0.00 59.36 58.89 1jxg h GLU 60 Cb 0.61 0.00 -0.04 0.00 -0.00 0.00 0.00 28.75 29.33 1jxg h GLU 60 CO -0.00 0.00 -0.47 -0.51 -0.00 0.00 0.00 179.01 178.03 1jxg s ASP 61 N -5.11 6.37 0.02 3.06 1.01 -0.13 -5.11 116.67 116.78 1jxg s ASP 61 Ca 0.08 0.30 -0.01 0.00 0.71 0.00 0.00 52.55 53.63 1jxg s ASP 61 Cb 0.10 -1.97 -0.02 0.00 1.01 0.00 0.00 42.92 42.04 1jxg s ASP 61 CO 0.60 0.13 0.00 -0.76 0.21 0.00 0.00 175.17 175.35 1jxg s LEU 62 N -2.66 2.13 -0.33 1.23 1.43 -1.26 -4.71 118.68 114.51 1jxg s LEU 62 Ca 0.36 -0.48 -0.17 0.00 -1.03 0.00 0.00 54.13 52.80 1jxg s LEU 62 Cb -0.13 0.22 -0.01 0.00 0.03 0.00 0.00 46.19 46.30 1jxg s LEU 62 CO 0.28 -0.34 0.47 -0.76 0.23 0.00 0.00 176.35 176.23 1jxg s LEU 63 N -1.56 4.28 0.05 1.79 1.43 0.24 -4.96 118.68 119.95 1jxg s LEU 63 Ca -0.14 0.05 0.22 0.00 -1.03 0.00 0.00 54.13 53.23 1jxg s LEU 63 Cb -0.08 -2.53 -0.07 0.00 0.03 0.00 0.00 46.19 43.54 1jxg s LEU 63 CO -0.01 -0.39 0.90 0.59 0.23 0.00 0.00 176.35 177.67 1jxg n ASN 64 N 5.60 0.54 -4.17 2.29 3.02 -1.26 -2.37 115.26 118.91 1jxg n ASN 64 Ca -0.06 -0.16 -0.17 0.00 -0.03 0.00 0.00 54.58 54.16 1jxg n ASN 64 Cb 0.49 1.03 -0.12 0.00 -0.61 0.00 0.00 39.78 40.57 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 -3.27 1.13 0.25 5.41 0.00 -1.26 -4.61 121.76 119.41 1jxg s ALA 65 Ca 0.01 -1.05 -0.30 0.00 0.00 0.00 0.00 51.96 50.63 1jxg s ALA 65 Cb 0.14 -0.05 -0.14 0.00 0.00 0.00 0.00 23.12 23.06 1jxg s ALA 65 CO 0.83 0.09 1.13 1.17 0.00 0.00 0.00 175.76 178.98 1jxg n LYS 66 N 1.06 1.43 0.00 0.00 4.81 -1.26 -2.01 118.16 122.20 1jxg n LYS 66 Ca -0.20 0.51 0.00 0.00 -0.87 0.00 0.00 58.31 57.75 1jxg n LYS 66 Cb 0.55 -1.97 0.00 0.00 0.02 0.00 0.00 35.03 33.64 1jxg n LYS 66 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 1jxg n GLY 67 N 1.56 2.08 3.77 3.14 0.00 -0.07 -4.95 105.19 110.71 1jxg n GLY 67 Ca 0.11 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.76 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 -0.34 3.49 0.12 1.61 2.02 -0.85 -4.63 118.70 120.12 1jxg s GLU 68 Ca 0.00 1.83 0.06 0.00 0.02 0.00 0.00 54.97 56.87 1jxg s GLU 68 Cb 0.00 -2.25 -0.04 0.00 0.10 0.00 0.00 34.13 31.94 1jxg s GLU 68 CO 0.00 -0.79 -0.14 0.95 0.02 0.00 0.00 175.26 175.30 1jxg s THR 69 N -1.55 1.31 -0.04 3.63 -4.23 -1.26 -0.68 115.64 112.83 1jxg s THR 69 Ca 0.68 -1.68 -0.00 0.00 -1.18 0.00 0.00 61.69 59.51 1jxg s THR 69 Cb -0.30 -1.49 0.03 0.00 1.34 0.00 0.00 72.50 72.08 1jxg s THR 69 CO 0.35 -0.40 0.00 0.12 -0.54 0.00 0.00 174.62 174.16 1jxg s PHE 70 N -2.06 0.37 -0.05 3.99 5.36 -0.48 -4.99 117.98 120.12 1jxg s PHE 70 Ca 0.08 -0.01 -0.00 0.00 -0.96 0.00 0.00 56.93 56.04 1jxg s PHE 70 Cb -0.05 -0.50 -0.03 0.00 -0.34 0.00 0.00 43.02 42.10 1jxg s PHE 70 CO 0.03 -0.17 -0.02 -2.00 -1.46 0.00 0.00 175.22 171.60 1jxg s GLU 71 N 1.29 2.85 -0.01 10.12 2.12 -1.26 -0.86 118.70 132.96 1jxg s GLU 71 Ca -0.06 -0.51 0.04 0.00 0.36 0.00 0.00 54.97 54.80 1jxg s GLU 71 Cb -0.13 -2.70 -0.01 0.00 0.26 0.00 0.00 34.13 31.55 1jxg s GLU 71 CO -0.02 0.67 -0.12 0.08 -0.54 0.00 0.00 175.26 175.32 1jxg s VAL 72 N -0.94 0.95 -0.07 3.70 1.01 -0.17 -5.00 120.40 119.89 1jxg s VAL 72 Ca 0.15 -0.51 0.03 0.00 0.00 0.00 0.00 61.98 61.65 1jxg s VAL 72 Cb -0.11 -0.79 0.01 0.00 0.00 0.00 0.00 36.38 35.48 1jxg s VAL 72 CO 0.05 0.27 -0.15 0.00 0.00 0.00 0.00 175.10 175.26 1jxg s ALA 73 N -0.27 1.48 0.11 5.51 0.00 -1.26 -0.49 121.76 126.84 1jxg s ALA 73 Ca 0.04 -0.58 0.08 0.00 0.00 0.00 0.00 51.96 51.51 1jxg s ALA 73 Cb -0.05 -0.59 -0.04 0.00 0.00 0.00 0.00 23.12 22.44 1jxg s ALA 73 CO -0.00 0.18 -0.15 -0.51 0.00 0.00 0.00 175.76 175.28 1jxg s LEU 74 N 0.45 2.84 0.11 0.00 1.43 0.23 -5.00 118.68 118.75 1jxg s LEU 74 Ca -0.13 -0.48 0.00 0.00 -1.03 0.00 0.00 54.13 52.49 1jxg s LEU 74 Cb -0.15 -1.67 0.00 0.00 0.03 0.00 0.00 46.19 44.40 1jxg s LEU 74 CO 0.04 0.18 0.00 -1.20 0.23 0.00 0.00 176.35 175.61 1jxg n SER 75 N 0.80 0.63 -4.74 2.29 7.64 -1.26 -0.25 113.62 118.73 1jxg n SER 75 Ca -0.15 0.17 -0.42 0.00 1.01 0.00 0.00 58.87 59.48 1jxg n SER 75 Cb 0.52 -0.13 -0.01 0.00 -1.01 0.00 0.00 64.21 63.59 1jxg n SER 75 CO 0.00 0.00 0.00 0.59 -3.01 0.00 0.00 175.04 172.62 1jxg n ASN 76 N -3.26 3.44 -4.78 6.43 4.13 -1.26 -4.33 115.26 115.63 1jxg n ASN 76 Ca 0.00 1.19 -0.35 0.00 1.68 0.00 0.00 54.58 57.11 1jxg n ASN 76 Cb 0.00 -1.56 0.00 0.00 -1.54 0.00 0.00 39.78 36.68 1jxg n ASN 76 CO 0.00 0.00 0.00 -0.54 0.28 0.00 0.00 177.26 177.00 1jxg s LYS 77 N -1.45 3.35 0.00 3.52 1.02 -1.26 -4.79 119.74 120.13 1jxg s LYS 77 Ca 0.58 1.53 0.00 0.00 0.02 0.00 0.00 55.97 58.10 1jxg s LYS 77 Cb -0.52 -2.01 0.00 0.00 -0.52 0.00 0.00 37.83 34.77 1jxg s LYS 77 CO 0.58 -0.84 0.00 0.41 -0.92 0.00 0.00 175.35 174.58 1jxg n GLY 78 N -0.04 0.90 3.78 -3.33 0.00 0.25 -4.86 105.19 101.90 1jxg n GLY 78 Ca 0.11 -1.98 -0.36 0.00 0.00 0.00 0.00 46.02 43.79 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 -1.56 3.97 -0.28 1.61 2.02 -1.26 -1.06 118.70 122.15 1jxg s GLU 79 Ca 0.00 -0.02 0.03 0.00 0.02 0.00 0.00 54.97 55.00 1jxg s GLU 79 Cb 0.00 -3.33 0.07 0.00 0.10 0.00 0.00 34.13 30.97 1jxg s GLU 79 CO 0.00 0.46 -0.05 0.71 0.02 0.00 0.00 175.26 176.40 1jxg s TYR 80 N -0.16 3.12 0.16 1.61 1.51 0.42 -3.69 117.35 120.32 1jxg s TYR 80 Ca 0.15 -2.34 -0.22 0.00 -1.01 0.00 0.00 57.07 53.65 1jxg s TYR 80 Cb -0.13 -2.09 -0.08 0.00 -0.11 0.00 0.00 41.96 39.56 1jxg s TYR 80 CO 0.03 -0.87 0.70 -1.12 -1.11 0.00 0.00 175.55 173.18 1jxg s SER 81 N 1.14 7.19 0.21 2.29 0.01 -0.52 -0.94 113.70 123.08 1jxg s SER 81 Ca -0.02 1.47 -0.01 0.00 1.31 0.00 0.00 55.95 58.69 1jxg s SER 81 Cb -0.19 -2.43 -0.04 0.00 0.21 0.00 0.00 66.02 63.56 1jxg s SER 81 CO -0.07 0.17 0.15 0.72 0.41 0.00 0.00 173.24 174.62 1jxg s PHE 82 N -1.26 1.17 0.20 2.43 -0.12 -0.37 -4.30 117.98 115.72 1jxg s PHE 82 Ca 0.36 -1.37 -0.23 0.00 -0.05 0.00 0.00 56.93 55.64 1jxg s PHE 82 Cb -0.20 -0.55 0.05 0.00 -0.63 0.00 0.00 43.02 41.69 1jxg s PHE 82 CO 0.23 -0.66 0.70 1.52 -0.05 0.00 0.00 175.22 176.95 1jxg s TYR 83 N -4.12 -0.35 -0.19 3.49 1.13 -0.42 -1.27 117.35 115.61 1jxg s TYR 83 Ca 0.39 0.03 -0.16 0.00 -1.41 0.00 0.00 57.07 55.91 1jxg s TYR 83 Cb 0.07 0.63 -0.04 0.00 -1.10 0.00 0.00 41.96 41.52 1jxg s TYR 83 CO 0.13 -1.00 0.41 0.00 -2.51 0.00 0.00 175.55 172.58 1jxg h SER 85 N 7.29 0.52 0.51 0.00 0.87 -1.89 0.11 113.55 120.95 1jxg h SER 85 Ca -0.36 -0.29 -0.04 0.00 -1.23 0.00 0.00 61.79 59.87 1jxg h SER 85 Cb 1.16 -0.14 -0.01 0.00 -0.44 0.00 0.00 62.40 62.98 1jxg h SER 85 CO 0.72 0.68 -0.18 1.55 -0.53 0.00 0.00 176.83 179.08 1jxg h PRO 86 N 0.35 0.00 -0.27 2.24 0.13 -1.92 -3.15 132.00 129.37 1jxg h PRO 86 Ca 0.09 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.22 1jxg h PRO 86 Cb 0.40 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.53 1jxg h PRO 86 CO 0.01 0.18 0.00 0.72 -0.23 0.00 0.00 178.00 178.68 1jxg n HIS 87 N -3.63 0.36 -0.34 1.56 8.25 -1.06 -4.62 115.22 115.75 1jxg n HIS 87 Ca -0.01 -0.48 0.03 0.00 -0.26 0.00 0.00 57.72 57.00 1jxg n HIS 87 Cb 0.31 -0.03 0.18 0.00 1.12 0.00 0.00 29.99 31.57 1jxg n HIS 87 CO 0.00 0.00 0.00 0.37 0.64 0.00 0.00 176.34 177.35 1jxg h GLN 88 N 1.66 0.98 0.00 -0.41 4.15 -0.75 0.54 115.11 121.27 1jxg h GLN 88 Ca 0.00 -0.06 0.00 0.00 0.77 0.00 0.00 58.65 59.36 1jxg h GLN 88 Cb 0.68 -0.22 0.00 0.00 0.21 0.00 0.00 27.48 28.14 1jxg h GLN 88 CO 0.00 0.65 0.00 0.41 -1.93 0.00 0.00 178.83 177.96 1jxg n GLY 89 N -1.34 -1.08 1.25 2.39 0.00 -1.26 -1.14 105.19 104.00 1jxg n GLY 89 Ca 0.15 -0.02 0.11 0.00 0.00 0.00 0.00 46.02 46.26 1jxg n GLY 89 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1jxg n ALA 90 N -1.56 2.40 -0.81 4.61 0.00 0.12 -4.96 120.51 120.30 1jxg n ALA 90 Ca 0.03 -1.17 0.00 0.00 0.00 0.00 0.00 53.44 52.31 1jxg n ALA 90 Cb 0.19 -0.94 0.00 0.00 0.00 0.00 0.00 19.45 18.70 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 1.58 0.57 3.57 0.00 0.00 -0.30 -4.91 105.19 105.71 1jxg n GLY 91 Ca 0.22 -0.20 -0.42 0.00 0.00 0.00 0.00 46.02 45.63 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 -0.51 3.79 0.15 1.61 -2.45 -0.81 -4.87 119.30 116.21 1jxg s MET 92 Ca 0.00 -1.60 -0.05 0.00 -1.25 0.00 0.00 55.69 52.79 1jxg s MET 92 Cb 0.00 -5.46 -0.03 0.00 1.25 0.00 0.00 34.83 30.60 1jxg s MET 92 CO 0.00 -2.26 0.18 0.14 1.05 0.00 0.00 175.02 174.12 1jxg s VAL 93 N 4.66 0.07 0.38 10.11 -7.23 -1.26 -1.73 120.40 125.41 1jxg s VAL 93 Ca 0.51 -1.67 -0.16 0.00 -1.81 0.00 0.00 61.98 58.85 1jxg s VAL 93 Cb 0.02 -2.00 0.06 0.00 0.56 0.00 0.00 36.38 35.02 1jxg s VAL 93 CO 0.00 -0.34 0.80 -0.83 -0.31 0.00 0.00 175.10 174.42 1jxg s GLY 94 N -3.02 0.36 -0.17 2.32 0.00 -0.40 -4.62 107.32 101.79 1jxg s GLY 94 Ca 0.22 -0.74 -0.10 0.00 0.00 0.00 0.00 44.72 44.10 1jxg s GLY 94 CO 0.02 -0.24 0.43 1.25 0.00 0.00 0.00 173.10 174.56 1jxg s LYS 95 N -2.31 0.43 -0.13 2.90 2.20 0.09 -1.23 119.74 121.69 1jxg s LYS 95 Ca 0.16 0.79 -0.01 0.00 -0.36 0.00 0.00 55.97 56.54 1jxg s LYS 95 Cb -0.05 0.02 -0.02 0.00 -1.51 0.00 0.00 37.83 36.27 1jxg s LYS 95 CO 0.11 -0.14 -0.09 0.54 -0.36 0.00 0.00 175.35 175.41 1jxg s VAL 96 N 1.25 3.42 -0.23 4.02 0.11 -0.12 -1.98 120.40 126.87 1jxg s VAL 96 Ca -0.08 -0.54 -0.06 0.00 -2.93 0.00 0.00 61.98 58.37 1jxg s VAL 96 Cb -0.07 -2.45 -0.03 0.00 -1.53 0.00 0.00 36.38 32.30 1jxg s VAL 96 CO -0.11 0.52 0.03 -0.89 -3.33 0.00 0.00 175.10 171.33 1jxg s THR 97 N 0.19 4.12 -0.32 5.04 2.01 -0.39 -0.44 115.64 125.85 1jxg s THR 97 Ca -0.05 -0.24 -0.11 0.00 0.31 0.00 0.00 61.69 61.59 1jxg s THR 97 Cb -0.15 -2.90 -0.02 0.00 0.01 0.00 0.00 72.50 69.45 1jxg s THR 97 CO 0.04 0.38 0.20 -0.69 -0.69 0.00 0.00 174.62 173.86 1jxg s VAL 98 N 1.33 5.03 -1.35 3.82 1.01 -0.22 -0.69 120.40 129.33 1jxg s VAL 98 Ca 0.05 -0.22 0.11 0.00 0.00 0.00 0.00 61.98 61.91 1jxg s VAL 98 Cb -0.15 -3.54 0.09 0.00 0.00 0.00 0.00 36.38 32.78 1jxg s VAL 98 CO 0.02 0.07 0.84 0.59 0.00 0.00 0.00 175.10 176.62