#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1jxs n SER 2 N 0.00 -2.86 -4.62 1.67 7.64 -1.26 -5.11 113.62 109.08 1jxs n SER 2 Ca 0.00 -3.04 -0.42 0.00 1.01 0.00 0.00 58.87 56.42 1jxs n SER 2 Cb 0.00 1.52 -0.04 0.00 -1.01 0.00 0.00 64.21 64.69 1jxs n SER 2 CO 0.00 0.00 0.00 -0.75 -3.01 0.00 0.00 175.04 171.28 1jxs s LYS 3 N 0.64 4.00 0.68 1.43 2.36 -1.26 -5.03 119.74 122.56 1jxs s LYS 3 Ca 0.31 0.80 -0.11 0.00 -2.55 0.00 0.00 55.97 54.42 1jxs s LYS 3 Cb 0.11 -3.74 -0.00 0.00 -1.05 0.00 0.00 37.83 33.15 1jxs s LYS 3 CO -0.15 -0.79 1.06 -1.25 1.55 0.00 0.00 175.35 175.77 1jxs s PRO 4 N 3.29 3.08 0.38 4.03 0.04 -1.26 -5.03 135.00 139.52 1jxs s PRO 4 Ca 0.38 0.81 -0.24 0.00 0.04 0.00 0.00 61.00 61.99 1jxs s PRO 4 Cb -0.13 -2.02 -0.09 0.00 0.04 0.00 0.00 34.50 32.30 1jxs s PRO 4 CO 0.14 -0.96 1.02 -1.25 0.04 0.00 0.00 177.00 175.98 1jxs s PRO 5 N -5.13 4.30 0.00 0.56 0.04 -1.26 -5.07 135.00 128.44 1jxs s PRO 5 Ca 0.57 1.44 0.00 0.00 0.04 0.00 0.00 61.00 63.05 1jxs s PRO 5 Cb -0.13 -2.60 0.00 0.00 0.04 0.00 0.00 34.50 31.81 1jxs s PRO 5 CO 0.54 -0.01 0.00 0.98 0.04 0.00 0.00 177.00 178.55 1jxs n TYR 6 N 0.09 0.00 -2.74 0.56 4.19 -1.26 -5.07 117.16 112.93 1jxs n TYR 6 Ca 0.04 0.00 -0.35 0.00 3.31 0.00 0.00 57.90 60.91 1jxs n TYR 6 Cb 0.50 0.00 -0.06 0.00 0.49 0.00 0.00 39.34 40.27 1jxs n TYR 6 CO 0.00 0.00 0.00 -1.12 0.91 0.00 0.00 176.86 176.65 1jxs s SER 7 N -0.41 6.93 0.31 2.98 0.01 -1.26 -4.94 113.70 117.32 1jxs s SER 7 Ca 0.00 1.80 0.16 0.00 1.31 0.00 0.00 55.95 59.22 1jxs s SER 7 Cb 0.00 -2.56 0.19 0.00 0.21 0.00 0.00 66.02 63.86 1jxs s SER 7 CO 0.00 -0.36 1.50 1.88 0.41 0.00 0.00 173.24 176.67 1jxs h TYR 8 N 2.24 0.00 0.00 2.43 0.05 -1.98 -2.77 116.97 116.95 1jxs h TYR 8 Ca -0.48 0.00 -0.20 0.00 0.05 0.00 0.00 58.73 58.09 1jxs h TYR 8 Cb 1.19 0.00 -0.03 0.00 1.01 0.00 0.00 36.73 38.90 1jxs h TYR 8 CO 0.61 0.45 -0.97 0.00 -1.05 0.00 0.00 178.16 177.20 1jxs h ALA 9 N 1.55 0.40 -0.17 3.88 0.00 -1.91 -3.28 119.26 119.73 1jxs h ALA 9 Ca -0.00 -0.88 -0.09 0.00 0.00 0.00 0.00 54.91 53.93 1jxs h ALA 9 Cb 1.29 -0.15 -0.00 0.00 0.00 0.00 0.00 17.79 18.92 1jxs h ALA 9 CO 0.06 1.21 -0.25 0.37 0.00 0.00 0.00 179.25 180.64 1jxs h GLN 10 N 0.00 0.47 0.00 0.00 5.75 -1.86 -2.64 115.11 116.84 1jxs h GLN 10 Ca -0.01 -0.28 0.00 0.00 -0.15 0.00 0.00 58.65 58.21 1jxs h GLN 10 Cb 1.72 0.02 0.00 0.00 1.07 0.00 0.00 27.48 30.29 1jxs h GLN 10 CO 0.13 0.87 0.16 1.28 -2.65 0.00 0.00 178.83 178.62 1jxs n LEU 11 N -4.42 0.12 -0.12 -2.39 4.77 -1.05 0.00 117.00 113.91 1jxs n LEU 11 Ca -0.06 0.43 -0.16 0.00 -0.03 0.00 0.00 56.01 56.19 1jxs n LEU 11 Cb 0.44 -0.43 -0.13 0.00 -2.33 0.00 0.00 43.42 40.97 1jxs n LEU 11 CO 0.42 -0.47 -1.31 -0.38 -1.33 0.00 0.00 177.39 174.32 1jxs n ILE 12 N -1.58 1.47 0.00 -0.08 5.41 -1.07 -4.28 119.36 119.24 1jxs n ILE 12 Ca -0.00 -0.63 0.00 0.00 1.00 0.00 0.00 62.75 63.12 1jxs n ILE 12 Cb 0.17 -1.22 0.00 0.00 -0.71 0.00 0.00 39.64 37.88 1jxs n ILE 12 CO 0.00 0.00 0.00 0.52 0.00 0.00 0.00 176.55 177.07 1jxs n VAL 13 N -3.15 0.00 0.22 1.39 0.31 0.10 -2.05 118.33 115.15 1jxs n VAL 13 Ca -0.43 1.47 0.05 0.00 -0.01 0.00 0.00 64.34 65.42 1jxs n VAL 13 Cb 1.02 -2.39 0.28 0.00 -0.91 0.00 0.00 33.84 31.84 1jxs n VAL 13 CO 0.00 0.00 0.00 0.06 -1.32 0.00 0.00 176.83 175.57 1jxs h GLN 14 N 0.00 0.00 0.00 5.55 -0.00 -1.60 -1.02 115.11 118.03 1jxs h GLN 14 Ca 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 58.65 58.64 1jxs h GLN 14 Cb 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 27.48 27.48 1jxs h GLN 14 CO 0.00 0.00 -0.04 0.00 -0.00 0.00 0.00 178.83 178.79 1jxs h ALA 15 N 0.69 0.01 -0.55 0.06 0.00 -1.59 -2.86 119.26 115.02 1jxs h ALA 15 Ca 0.00 -0.31 0.11 0.00 0.00 0.00 0.00 54.91 54.71 1jxs h ALA 15 Cb 1.08 0.02 -0.10 0.00 0.00 0.00 0.00 17.79 18.79 1jxs h ALA 15 CO 0.00 0.02 -0.14 0.82 0.00 0.00 0.00 179.25 179.95 1jxs h ILE 16 N -1.00 0.45 -0.54 0.00 5.03 -0.93 0.54 117.51 121.05 1jxs h ILE 16 Ca -0.01 0.00 -0.02 0.00 -0.12 0.00 0.00 64.86 64.71 1jxs h ILE 16 Cb 0.60 0.45 -0.03 0.00 -3.03 0.00 0.00 36.82 34.81 1jxs h ILE 16 CO -0.00 0.00 0.26 0.71 -0.68 0.00 0.00 178.15 178.43 1jxs h THR 17 N -0.00 1.18 -0.00 -0.27 1.35 -1.67 -0.83 112.91 112.67 1jxs h THR 17 Ca 0.26 -0.51 0.00 0.00 -0.55 0.00 0.00 66.41 65.61 1jxs h THR 17 Cb 0.40 0.50 0.00 0.00 -1.73 0.00 0.00 68.15 67.32 1jxs h THR 17 CO -0.57 0.21 -0.10 0.23 -0.25 0.00 0.00 175.52 175.05 1jxs n MET 18 N -4.37 0.26 -2.19 4.72 2.81 0.51 -4.83 117.12 114.02 1jxs n MET 18 Ca 0.05 -0.05 -0.37 0.00 -1.81 0.00 0.00 57.70 55.51 1jxs n MET 18 Cb 0.13 -1.50 -0.00 0.00 -0.71 0.00 0.00 33.22 31.14 1jxs n MET 18 CO 0.00 0.00 0.00 0.00 1.51 0.00 0.00 175.97 177.48 1jxs s ALA 19 N -2.77 2.92 0.00 3.04 0.00 0.16 -4.87 121.76 120.23 1jxs s ALA 19 Ca 0.21 0.97 0.00 0.00 0.00 0.00 0.00 51.96 53.14 1jxs s ALA 19 Cb 0.19 -3.40 0.00 0.00 0.00 0.00 0.00 23.12 19.91 1jxs s ALA 19 CO 0.52 -0.77 0.77 -0.35 0.00 0.00 0.00 175.76 175.93 1jxs n PRO 20 N -0.66 0.77 0.00 0.00 -0.04 -1.26 -3.25 135.00 130.55 1jxs n PRO 20 Ca 0.08 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.54 1jxs n PRO 20 Cb 0.48 -1.12 0.00 0.00 -0.04 0.00 0.00 33.50 32.82 1jxs n PRO 20 CO 0.00 0.00 0.00 -0.25 -0.04 0.00 0.00 175.50 175.21 1jxs n ASP 21 N 0.62 0.00 -1.14 3.54 8.00 -1.26 -4.93 116.55 121.38 1jxs n ASP 21 Ca 0.00 0.00 -0.13 0.00 0.71 0.00 0.00 54.79 55.37 1jxs n ASP 21 Cb 0.38 0.00 -0.06 0.00 -0.02 0.00 0.00 41.12 41.43 1jxs n ASP 21 CO 0.00 0.00 0.00 2.29 -0.39 0.00 0.00 177.20 179.10 1jxs n LYS 22 N 0.00 -1.51 -3.84 -1.24 2.85 -1.20 -4.89 118.16 108.32 1jxs n LYS 22 Ca 0.00 0.85 -0.12 0.00 -1.05 0.00 0.00 58.31 57.99 1jxs n LYS 22 Cb 0.00 -5.11 -0.10 0.00 -0.65 0.00 0.00 35.03 29.17 1jxs n LYS 22 CO 0.00 0.00 0.00 -0.65 -0.05 0.00 0.00 177.40 176.70 1jxs s GLN 23 N -3.00 0.52 0.16 -1.58 -0.21 -1.26 -2.92 119.66 111.37 1jxs s GLN 23 Ca 0.00 -0.32 -0.24 0.00 0.02 0.00 0.00 55.36 54.82 1jxs s GLN 23 Cb 0.00 0.22 0.06 0.00 1.00 0.00 0.00 33.01 34.29 1jxs s GLN 23 CO 0.00 -0.13 0.71 -0.48 -2.12 0.00 0.00 175.29 173.27 1jxs s LEU 24 N -1.30 -0.43 0.50 2.90 -0.00 -0.87 -4.48 118.68 115.00 1jxs s LEU 24 Ca -0.14 -0.18 -0.08 0.00 -0.00 0.00 0.00 54.13 53.73 1jxs s LEU 24 Cb -0.07 2.50 -0.04 0.00 -0.00 0.00 0.00 46.19 48.58 1jxs s LEU 24 CO 0.02 -1.00 0.85 0.42 -0.00 0.00 0.00 176.35 176.64 1jxs s THR 25 N -3.65 4.83 0.33 5.48 -4.23 -1.26 -0.71 115.64 116.42 1jxs s THR 25 Ca 0.05 0.47 0.11 0.00 -1.18 0.00 0.00 61.69 61.14 1jxs s THR 25 Cb -0.02 -3.84 0.32 0.00 1.34 0.00 0.00 72.50 70.30 1jxs s THR 25 CO -0.06 -0.85 1.71 0.25 -0.54 0.00 0.00 174.62 175.12 1jxs h LEU 26 N 0.31 0.62 -0.87 4.79 6.46 -1.92 0.45 115.31 125.14 1jxs h LEU 26 Ca -0.46 0.15 0.23 0.00 -0.12 0.00 0.00 57.88 57.68 1jxs h LEU 26 Cb 1.20 0.06 -0.14 0.00 -0.73 0.00 0.00 40.66 41.06 1jxs h LEU 26 CO 0.62 0.03 0.27 0.78 -0.62 0.00 0.00 178.44 179.52 1jxs h ASN 27 N 0.50 0.08 -0.48 1.25 4.21 -1.91 -2.49 115.58 116.74 1jxs h ASN 27 Ca 0.67 0.19 0.04 0.00 1.21 0.00 0.00 56.30 58.41 1jxs h ASN 27 Cb 1.38 0.23 -0.06 0.00 -1.12 0.00 0.00 38.32 38.75 1jxs h ASN 27 CO -0.51 -0.12 -0.28 0.61 -1.29 0.00 0.00 177.43 175.83 1jxs n GLY 28 N -1.36 -1.41 0.18 2.83 0.00 0.16 0.16 105.19 105.75 1jxs n GLY 28 Ca 0.21 0.60 -0.03 0.00 0.00 0.00 0.00 46.02 46.80 1jxs n GLY 28 CO 0.00 0.00 0.00 -2.22 0.00 0.00 0.00 173.32 171.10 1jxs h ILE 29 N 0.00 0.68 0.36 -0.61 1.08 -1.63 0.19 117.51 117.58 1jxs h ILE 29 Ca 0.08 -0.05 -0.01 0.00 -0.39 0.00 0.00 64.86 64.49 1jxs h ILE 29 Cb 0.20 0.53 -0.02 0.00 -3.07 0.00 0.00 36.82 34.46 1jxs h ILE 29 CO -0.45 0.02 -0.44 1.88 -0.69 0.00 0.00 178.15 178.47 1jxs h TYR 30 N 0.13 -1.23 0.00 1.37 -1.99 0.15 -0.92 116.97 114.49 1jxs h TYR 30 Ca 0.22 0.01 0.00 0.00 2.00 0.00 0.00 58.73 60.97 1jxs h TYR 30 Cb 0.32 0.49 0.00 0.00 2.00 0.00 0.00 36.73 39.54 1jxs h TYR 30 CO -0.27 -0.56 0.00 2.41 -0.00 0.00 0.00 178.16 179.73 1jxs n THR 31 N -5.05 0.00 -0.05 -2.88 -1.04 -0.42 -3.66 114.28 101.18 1jxs n THR 31 Ca -0.10 0.00 -0.05 0.00 -2.04 0.00 0.00 64.05 61.86 1jxs n THR 31 Cb 0.39 -0.58 -0.02 0.00 -1.82 0.00 0.00 70.33 68.30 1jxs n THR 31 CO 0.00 0.00 0.00 1.57 -0.64 0.00 0.00 175.07 176.00 1jxs n HIS 32 N -0.86 0.00 -0.61 -1.42 -0.00 0.64 -3.65 115.22 109.32 1jxs n HIS 32 Ca 0.10 0.00 0.47 0.00 -0.00 0.00 0.00 57.72 58.29 1jxs n HIS 32 Cb 0.04 -0.28 0.74 0.00 -0.00 0.00 0.00 29.99 30.50 1jxs n HIS 32 CO 0.00 0.00 0.00 1.51 -0.00 0.00 0.00 176.34 177.85 1jxs n ILE 33 N -3.60 -0.08 -0.06 3.57 0.00 -0.47 0.69 119.36 119.40 1jxs n ILE 33 Ca -0.08 1.51 -0.14 0.00 0.00 0.00 0.00 62.75 64.04 1jxs n ILE 33 Cb 0.29 -2.51 -0.13 0.00 0.00 0.00 0.00 39.64 37.29 1jxs n ILE 33 CO 0.00 0.00 0.00 0.71 0.00 0.00 0.00 176.55 177.26 1jxs h THR 34 N 0.00 1.76 -0.41 9.51 1.35 -1.76 -1.89 112.91 121.46 1jxs h THR 34 Ca 0.88 -2.26 0.12 0.00 -0.55 0.00 0.00 66.41 64.60 1jxs h THR 34 Cb 3.33 3.30 -0.02 0.00 -1.73 0.00 0.00 68.15 73.03 1jxs h THR 34 CO -0.15 0.59 0.54 0.11 -0.25 0.00 0.00 175.52 176.36 1jxs h LYS 35 N -0.95 0.00 0.00 4.72 1.79 0.19 -2.41 116.57 119.91 1jxs h LYS 35 Ca -0.00 0.00 -0.20 0.00 -2.18 0.00 0.00 60.65 58.27 1jxs h LYS 35 Cb 0.97 0.00 -0.03 0.00 -1.58 0.00 0.00 32.23 31.59 1jxs h LYS 35 CO 0.00 0.00 -1.33 0.09 -1.08 0.00 0.00 179.45 177.14 1jxs n ASN 36 N -3.50 1.88 -4.90 0.86 3.02 -0.86 -4.96 115.26 106.81 1jxs n ASN 36 Ca 0.08 0.45 -0.29 0.00 -0.03 0.00 0.00 54.58 54.78 1jxs n ASN 36 Cb 0.71 -0.88 0.08 0.00 -0.61 0.00 0.00 39.78 39.07 1jxs n ASN 36 CO 0.00 0.00 0.00 -0.31 -2.62 0.00 0.00 177.26 174.33 1jxs s TYR 37 N -2.43 3.04 -0.02 3.10 2.02 -0.71 -5.00 117.35 117.35 1jxs s TYR 37 Ca -0.28 0.81 -0.22 0.00 -0.37 0.00 0.00 57.07 57.01 1jxs s TYR 37 Cb 0.07 -3.39 -0.22 0.00 -0.40 0.00 0.00 41.96 38.02 1jxs s TYR 37 CO 0.46 -1.62 1.10 -1.00 -1.57 0.00 0.00 175.55 172.91 1jxs h PRO 38 N -0.94 0.29 -4.31 -1.71 0.13 -1.88 -3.43 132.00 120.14 1jxs h PRO 38 Ca -0.46 -0.29 -0.16 0.00 -0.87 0.00 0.00 66.00 64.22 1jxs h PRO 38 Cb 1.31 0.07 -0.15 0.00 0.13 0.00 0.00 31.00 32.37 1jxs h PRO 38 CO 0.65 0.97 -0.59 1.52 -0.23 0.00 0.00 178.00 180.32 1jxs s TYR 39 N -3.31 0.74 0.00 1.56 -0.85 -1.26 -5.02 117.35 109.21 1jxs s TYR 39 Ca -0.15 -1.13 0.00 0.00 -0.52 0.00 0.00 57.07 55.27 1jxs s TYR 39 Cb 0.02 -0.40 0.00 0.00 0.38 0.00 0.00 41.96 41.97 1jxs s TYR 39 CO 0.78 -0.54 0.00 0.98 -1.52 0.00 0.00 175.55 175.25 1jxs n TYR 40 N -0.09 0.00 -2.24 -3.49 4.19 -1.26 -4.95 117.16 109.32 1jxs n TYR 40 Ca -0.07 0.00 -0.43 0.00 3.31 0.00 0.00 57.90 60.72 1jxs n TYR 40 Cb 0.63 0.00 0.00 0.00 0.49 0.00 0.00 39.34 40.46 1jxs n TYR 40 CO 0.00 0.00 0.00 -2.13 0.91 0.00 0.00 176.86 175.64 1jxs n ARG 41 N 0.00 3.22 0.00 2.98 0.63 -1.26 -4.16 116.66 118.07 1jxs n ARG 41 Ca 0.00 -3.18 0.00 0.00 -0.92 0.00 0.00 57.85 53.75 1jxs n ARG 41 Cb 0.00 -3.18 0.00 0.00 0.45 0.00 0.00 32.46 29.73 1jxs n ARG 41 CO 0.00 0.00 0.00 2.41 -2.51 0.00 0.00 177.63 177.53 1jxs n THR 42 N 4.72 0.00 -0.01 5.15 -1.04 -1.26 -4.98 114.28 116.85 1jxs n THR 42 Ca 0.46 0.00 0.01 0.00 -2.04 0.00 0.00 64.05 62.47 1jxs n THR 42 Cb 0.40 -0.08 -0.04 0.00 -1.82 0.00 0.00 70.33 68.79 1jxs n THR 42 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 1jxs n ALA 43 N -1.72 2.08 -2.59 2.41 0.00 -1.26 -4.87 120.51 114.56 1jxs n ALA 43 Ca 0.00 -0.22 -0.41 0.00 0.00 0.00 0.00 53.44 52.81 1jxs n ALA 43 Cb 0.00 -0.07 -0.03 0.00 0.00 0.00 0.00 19.45 19.35 1jxs n ALA 43 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 1jxs s ASP 44 N -3.04 6.41 0.00 0.00 1.01 -1.26 -4.75 116.67 115.04 1jxs s ASP 44 Ca -0.02 -1.21 0.25 0.00 0.71 0.00 0.00 52.55 52.27 1jxs s ASP 44 Cb 0.03 -2.55 0.43 0.00 1.01 0.00 0.00 42.92 41.84 1jxs s ASP 44 CO 0.23 -1.56 1.37 1.17 0.21 0.00 0.00 175.17 176.59 1jxs n LYS 45 N 8.82 1.38 -0.04 8.23 4.81 -1.26 -4.28 118.16 135.81 1jxs n LYS 45 Ca 0.23 -1.01 -0.11 0.00 -0.87 0.00 0.00 58.31 56.55 1jxs n LYS 45 Cb 0.50 -1.48 -0.05 0.00 0.02 0.00 0.00 35.03 34.02 1jxs n LYS 45 CO 0.00 0.00 0.00 0.78 1.17 0.00 0.00 177.40 179.35 1jxs h GLY 46 N 4.85 0.27 2.00 3.14 0.00 -1.97 -2.32 103.07 109.03 1jxs h GLY 46 Ca 0.00 -0.16 -0.02 0.00 0.00 0.00 0.00 47.33 47.15 1jxs h GLY 46 CO 0.00 0.15 -0.10 0.11 0.00 0.00 0.00 176.54 176.69 1jxs h TRP 47 N 0.09 0.00 0.00 5.60 5.08 -1.98 -2.46 115.95 122.28 1jxs h TRP 47 Ca 0.05 0.00 0.00 0.00 1.08 0.00 0.00 58.89 60.02 1jxs h TRP 47 Cb 0.21 0.00 0.00 0.00 -3.00 0.00 0.00 29.16 26.37 1jxs h TRP 47 CO -0.00 0.10 0.00 0.94 -1.28 0.00 0.00 178.44 178.20 1jxs n GLN 48 N -3.42 0.00 0.27 0.12 7.27 -0.87 -1.84 117.38 118.92 1jxs n GLN 48 Ca -0.01 0.37 0.18 0.00 0.07 0.00 0.00 57.00 57.62 1jxs n GLN 48 Cb 0.27 -1.15 0.89 0.00 2.41 0.00 0.00 30.24 32.66 1jxs n GLN 48 CO 0.00 0.00 0.00 -0.91 0.07 0.00 0.00 177.06 176.22 1jxs h ASN 49 N 0.00 0.00 -0.46 1.69 2.35 -1.64 -2.41 115.58 115.11 1jxs h ASN 49 Ca 0.00 0.00 0.13 0.00 -0.55 0.00 0.00 56.30 55.88 1jxs h ASN 49 Cb 0.00 0.00 -0.02 0.00 0.05 0.00 0.00 38.32 38.35 1jxs h ASN 49 CO 0.00 0.00 0.34 0.77 -1.65 0.00 0.00 177.43 176.89 1jxs h SER 50 N 0.00 0.00 0.12 5.81 4.64 -0.86 -1.95 113.55 121.31 1jxs h SER 50 Ca 0.00 0.00 -0.01 0.00 -0.47 0.00 0.00 61.79 61.31 1jxs h SER 50 Cb 0.20 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.29 1jxs h SER 50 CO 0.00 0.00 -0.06 0.40 -0.87 0.00 0.00 176.83 176.30 1jxs h ILE 51 N 0.00 1.07 -0.94 0.95 1.08 -1.14 -3.17 117.51 115.36 1jxs h ILE 51 Ca 0.22 -1.13 0.18 0.00 -0.39 0.00 0.00 64.86 63.74 1jxs h ILE 51 Cb 0.91 1.74 -0.11 0.00 -3.07 0.00 0.00 36.82 36.29 1jxs h ILE 51 CO -0.00 0.26 0.53 -0.09 -0.69 0.00 0.00 178.15 178.15 1jxs h ARG 52 N -0.72 0.65 -0.96 2.37 2.43 -1.54 0.17 114.38 116.79 1jxs h ARG 52 Ca -0.02 -0.04 0.16 0.00 -0.81 0.00 0.00 59.98 59.27 1jxs h ARG 52 Cb 0.54 -0.15 -0.08 0.00 -0.42 0.00 0.00 29.97 29.86 1jxs h ARG 52 CO 0.03 0.43 0.60 1.25 -1.51 0.00 0.00 179.97 180.77 1jxs h HIS 53 N 0.67 0.95 0.12 2.20 2.76 -1.41 0.03 115.15 120.47 1jxs h HIS 53 Ca 0.54 0.03 -0.27 0.00 -2.20 0.00 0.00 60.37 58.47 1jxs h HIS 53 Cb 0.85 -0.30 0.01 0.00 1.55 0.00 0.00 27.41 29.52 1jxs h HIS 53 CO -0.05 0.31 -1.23 -0.91 -1.30 0.00 0.00 177.93 174.75 1jxs h ASN 54 N 0.77 0.46 -1.53 3.26 4.21 -0.74 -2.13 115.58 119.87 1jxs h ASN 54 Ca 0.50 -0.48 0.44 0.00 1.21 0.00 0.00 56.30 57.98 1jxs h ASN 54 Cb 0.75 -0.15 -0.06 0.00 -1.12 0.00 0.00 38.32 37.74 1jxs h ASN 54 CO -0.27 1.36 1.16 -0.07 -1.29 0.00 0.00 177.43 178.32 1jxs h LEU 55 N 0.09 0.00 0.00 1.61 3.38 0.53 0.78 115.31 121.70 1jxs h LEU 55 Ca -0.14 0.00 -0.37 0.00 0.09 0.00 0.00 57.88 57.47 1jxs h LEU 55 Cb 1.95 0.00 -0.07 0.00 0.09 0.00 0.00 40.66 42.63 1jxs h LEU 55 CO 0.20 0.00 -2.39 -0.24 0.09 0.00 0.00 178.44 176.10 1jxs n SER 56 N -3.95 0.92 -0.41 -0.43 2.88 -1.13 -4.21 113.62 107.29 1jxs n SER 56 Ca 0.34 -0.06 0.34 0.00 -1.33 0.00 0.00 58.87 58.16 1jxs n SER 56 Cb 1.63 0.41 0.62 0.00 -0.75 0.00 0.00 64.21 66.12 1jxs n SER 56 CO 0.00 0.00 0.00 0.25 -1.23 0.00 0.00 175.04 174.06 1jxs h LEU 57 N 0.00 0.28-10.04 2.46 6.46 0.12 -3.37 115.31 111.21 1jxs h LEU 57 Ca -0.55 0.11 -0.55 0.00 -0.12 0.00 0.00 57.88 56.78 1jxs h LEU 57 Cb 2.08 0.09 -0.06 0.00 -0.73 0.00 0.00 40.66 42.03 1jxs h LEU 57 CO -0.02 -0.10 -0.44 0.20 -0.62 0.00 0.00 178.44 177.46 1jxs s ASN 58 N -4.70 4.63 0.00 1.25 0.01 -0.59 -5.06 114.94 110.48 1jxs s ASN 58 Ca -0.08 -1.01 0.02 0.00 -0.71 0.00 0.00 52.86 51.08 1jxs s ASN 58 Cb 0.28 -0.37 0.03 0.00 0.41 0.00 0.00 41.25 41.60 1jxs s ASN 58 CO 0.82 -0.66 0.99 0.54 -1.51 0.00 0.00 177.10 177.28 1jxs n ARG 59 N -1.40 0.00 0.00 -0.60 1.74 -1.26 -4.75 116.66 110.39 1jxs n ARG 59 Ca -0.00 -1.04 0.14 0.00 -0.77 0.00 0.00 57.85 56.19 1jxs n ARG 59 Cb 0.64 -0.45 0.66 0.00 -1.02 0.00 0.00 32.46 32.29 1jxs n ARG 59 CO 0.00 0.00 0.00 2.48 -1.52 0.00 0.00 177.63 178.59 1jxs n TYR 60 N 0.04 0.00 -2.92 -1.55 0.18 -1.26 -4.60 117.16 107.05 1jxs n TYR 60 Ca 0.00 0.00 -0.43 0.00 1.88 0.00 0.00 57.90 59.35 1jxs n TYR 60 Cb 0.72 -0.27 -0.05 0.00 -0.38 0.00 0.00 39.34 39.37 1jxs n TYR 60 CO 0.00 0.00 0.00 -0.06 -2.08 0.00 0.00 176.86 174.72 1jxs s PHE 61 N -2.61 2.89 -1.27 -3.48 0.08 -1.26 -3.24 117.98 109.09 1jxs s PHE 61 Ca 0.26 -0.06 -0.19 0.00 0.12 0.00 0.00 56.93 57.07 1jxs s PHE 61 Cb 0.20 -3.88 0.06 0.00 -0.57 0.00 0.00 43.02 38.83 1jxs s PHE 61 CO 0.49 -1.20 1.72 0.96 -0.10 0.00 0.00 175.22 177.09 1jxs s ILE 62 N 3.56 4.08 0.27 0.64 -4.36 0.16 -4.80 121.20 120.74 1jxs s ILE 62 Ca 0.28 -1.77 -0.29 0.00 -0.26 0.00 0.00 60.65 58.61 1jxs s ILE 62 Cb -0.14 -5.16 -0.09 0.00 1.25 0.00 0.00 42.46 38.32 1jxs s ILE 62 CO 0.19 -1.98 0.94 -1.59 0.24 0.00 0.00 174.94 172.74 1jxs s LYS 63 N 4.40 4.77 0.48 0.37 -2.85 -1.26 -3.06 119.74 122.59 1jxs s LYS 63 Ca 0.54 1.43 -0.18 0.00 -1.00 0.00 0.00 55.97 56.76 1jxs s LYS 63 Cb 0.03 -3.12 -0.09 0.00 -2.06 0.00 0.00 37.83 32.60 1jxs s LYS 63 CO 0.07 0.44 0.98 0.14 0.10 0.00 0.00 175.35 177.07 1jxs s VAL 64 N -1.33 4.43 0.51 1.79 -7.23 -1.12 -4.96 120.40 112.49 1jxs s VAL 64 Ca 0.44 1.31 -0.17 0.00 -1.81 0.00 0.00 61.98 61.75 1jxs s VAL 64 Cb -0.23 -3.65 -0.08 0.00 0.56 0.00 0.00 36.38 32.98 1jxs s VAL 64 CO 0.29 -0.52 0.99 -2.16 -0.31 0.00 0.00 175.10 173.40 1jxs s PRO 65 N -3.68 3.88 0.55 4.82 0.04 -1.26 -4.48 135.00 134.86 1jxs s PRO 65 Ca 0.61 1.04 -0.07 0.00 0.04 0.00 0.00 61.00 62.62 1jxs s PRO 65 Cb -0.10 -2.12 -0.02 0.00 0.04 0.00 0.00 34.50 32.30 1jxs s PRO 65 CO 0.24 -0.33 0.87 1.03 0.04 0.00 0.00 177.00 178.85 1jxs s ARG 66 N -3.90 3.33 0.00 4.56 0.52 -1.26 -5.01 118.95 117.19 1jxs s ARG 66 Ca 0.61 0.24 0.00 0.00 -0.52 0.00 0.00 55.73 56.06 1jxs s ARG 66 Cb -0.11 -2.28 0.00 0.00 0.52 0.00 0.00 34.95 33.08 1jxs s ARG 66 CO 0.29 -0.45 0.00 0.43 0.02 0.00 0.00 175.30 175.59 1jxs n SER 67 N -2.47 0.00 -4.10 0.23 7.64 -1.26 -4.98 113.62 108.68 1jxs n SER 67 Ca 0.03 0.00 -0.32 0.00 1.01 0.00 0.00 58.87 59.59 1jxs n SER 67 Cb 0.56 0.00 -0.04 0.00 -1.01 0.00 0.00 64.21 63.72 1jxs n SER 67 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1jxs n GLN 68 N 0.00 -1.68 0.00 1.43 6.02 -1.26 -4.89 117.38 117.00 1jxs n GLN 68 Ca 0.00 0.23 0.00 0.00 -0.01 0.00 0.00 57.00 57.22 1jxs n GLN 68 Cb 0.00 -3.80 0.00 0.00 1.02 0.00 0.00 30.24 27.46 1jxs n GLN 68 CO 0.00 0.00 0.00 0.39 -1.01 0.00 0.00 177.06 176.44 1jxs n GLU 69 N -4.56 0.00 -4.16 -1.09 1.02 -1.26 -5.09 120.64 105.50 1jxs n GLU 69 Ca -0.27 0.00 -0.10 0.00 -0.02 0.00 0.00 57.16 56.77 1jxs n GLU 69 Cb 0.66 -0.22 -0.10 0.00 -0.02 0.00 0.00 31.44 31.77 1jxs n GLU 69 CO 0.00 0.00 0.00 -1.21 1.18 0.00 0.00 177.13 177.10 1jxs s GLU 70 N -0.54 0.81 -1.22 3.49 2.02 -1.26 -5.07 118.70 116.93 1jxs s GLU 70 Ca 0.00 -1.31 -0.20 0.00 0.02 0.00 0.00 54.97 53.48 1jxs s GLU 70 Cb 0.00 -0.18 0.04 0.00 0.10 0.00 0.00 34.13 34.09 1jxs s GLU 70 CO 0.00 -0.02 1.72 -1.25 0.02 0.00 0.00 175.26 175.73 1jxs s PRO 71 N -3.77 3.68 0.00 0.39 0.04 -1.26 -4.43 135.00 129.65 1jxs s PRO 71 Ca 0.11 -1.68 0.00 0.00 0.04 0.00 0.00 61.00 59.47 1jxs s PRO 71 Cb 0.05 -5.45 0.00 0.00 0.04 0.00 0.00 34.50 29.14 1jxs s PRO 71 CO -0.05 -2.51 0.00 0.41 0.04 0.00 0.00 177.00 174.89 1jxs n GLY 72 N 5.77 0.20 3.29 0.56 0.00 -1.26 -5.10 105.19 108.64 1jxs n GLY 72 Ca 0.45 -0.04 -0.18 0.00 0.00 0.00 0.00 46.02 46.26 1jxs n GLY 72 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1jxs s LYS 73 N 0.00 1.17 -0.21 1.61 1.02 -1.26 -5.05 119.74 117.02 1jxs s LYS 73 Ca 0.00 -1.42 0.07 0.00 0.02 0.00 0.00 55.97 54.63 1jxs s LYS 73 Cb 0.00 -0.98 0.22 0.00 -0.52 0.00 0.00 37.83 36.55 1jxs s LYS 73 CO 0.00 0.17 1.08 0.41 -0.92 0.00 0.00 175.35 176.10 1jxs n GLY 74 N 0.05 0.59 3.62 -3.33 0.00 -1.26 -4.62 105.19 100.23 1jxs n GLY 74 Ca -0.12 -0.09 -0.34 0.00 0.00 0.00 0.00 46.02 45.47 1jxs n GLY 74 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1jxs s SER 75 N -0.61 5.49 -0.06 1.61 0.01 -1.26 -4.77 113.70 114.10 1jxs s SER 75 Ca 0.06 0.06 0.06 0.00 1.31 0.00 0.00 55.95 57.44 1jxs s SER 75 Cb 0.24 -1.91 -0.01 0.00 0.21 0.00 0.00 66.02 64.55 1jxs s SER 75 CO -0.07 0.20 -0.24 0.12 0.41 0.00 0.00 173.24 173.66 1jxs s PHE 76 N 0.24 2.47 -0.46 2.43 2.19 -1.26 -3.95 117.98 119.63 1jxs s PHE 76 Ca 0.03 -0.68 -0.16 0.00 0.33 0.00 0.00 56.93 56.44 1jxs s PHE 76 Cb -0.13 -1.61 0.05 0.00 -1.31 0.00 0.00 43.02 40.03 1jxs s PHE 76 CO 0.01 -0.19 0.42 -1.58 1.83 0.00 0.00 175.22 175.70 1jxs s TRP 77 N -0.18 3.20 -0.18 10.12 0.52 0.11 -2.79 118.94 129.75 1jxs s TRP 77 Ca -0.03 -0.72 -0.08 0.00 0.02 0.00 0.00 56.10 55.29 1jxs s TRP 77 Cb -0.14 -3.07 -0.04 0.00 -1.15 0.00 0.00 33.47 29.07 1jxs s TRP 77 CO 0.03 -0.78 0.10 1.03 0.02 0.00 0.00 176.95 177.36 1jxs s ARG 78 N 1.87 3.95 0.03 4.98 0.52 -1.17 -2.05 118.95 127.07 1jxs s ARG 78 Ca 0.07 -0.27 -0.25 0.00 -0.52 0.00 0.00 55.73 54.76 1jxs s ARG 78 Cb -0.21 -3.27 -0.05 0.00 0.52 0.00 0.00 34.95 31.93 1jxs s ARG 78 CO 0.09 0.37 0.78 -1.50 0.02 0.00 0.00 175.30 175.06 1jxs s ILE 79 N 0.12 4.78 1.03 1.52 1.10 -1.15 0.39 121.20 128.99 1jxs s ILE 79 Ca 0.07 1.65 -0.17 0.00 -0.51 0.00 0.00 60.65 61.69 1jxs s ILE 79 Cb -0.12 -4.13 0.22 0.00 0.15 0.00 0.00 42.46 38.59 1jxs s ILE 79 CO -0.00 0.33 1.27 -1.81 -2.11 0.00 0.00 174.94 172.61 1jxs s ASP 80 N 0.16 2.53 -0.01 4.50 1.01 -1.20 -4.85 116.67 118.81 1jxs s ASP 80 Ca 0.40 0.37 -0.22 0.00 0.71 0.00 0.00 52.55 53.81 1jxs s ASP 80 Cb -0.20 -0.46 -0.21 0.00 1.01 0.00 0.00 42.92 43.05 1jxs s ASP 80 CO 0.23 -3.11 1.13 1.55 0.21 0.00 0.00 175.17 175.18 1jxs h PRO 81 N -1.90 0.31 -1.11 8.23 0.13 -1.97 -3.04 132.00 132.66 1jxs h PRO 81 Ca -0.44 -0.29 -0.43 0.00 -0.87 0.00 0.00 66.00 63.97 1jxs h PRO 81 Cb 1.25 0.07 -0.22 0.00 0.13 0.00 0.00 31.00 32.23 1jxs h PRO 81 CO 0.37 0.95 0.55 0.00 -0.23 0.00 0.00 178.00 179.64 1jxs n ALA 82 N -2.53 5.17 0.04 -0.56 0.00 -1.26 -4.21 120.51 117.16 1jxs n ALA 82 Ca -0.09 -2.30 0.00 0.00 0.00 0.00 0.00 53.44 51.05 1jxs n ALA 82 Cb 0.54 -1.43 0.00 0.00 0.00 0.00 0.00 19.45 18.56 1jxs n ALA 82 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.50 177.93 1jxs n SER 83 N -0.53 0.46 0.00 0.00 7.64 -1.20 -4.69 113.62 115.31 1jxs n SER 83 Ca 0.45 0.11 -0.01 0.00 1.01 0.00 0.00 58.87 60.43 1jxs n SER 83 Cb 1.06 -0.11 -0.00 0.00 -1.01 0.00 0.00 64.21 64.15 1jxs n SER 83 CO 0.00 0.00 0.00 -0.08 -3.01 0.00 0.00 175.04 171.95 1jxs h GLU 84 N 0.00 -0.03 -0.87 1.43 4.81 -1.70 0.22 114.58 118.44 1jxs h GLU 84 Ca 0.00 0.00 0.25 0.00 -0.13 0.00 0.00 59.36 59.48 1jxs h GLU 84 Cb 0.39 0.01 -0.03 0.00 0.63 0.00 0.00 28.75 29.74 1jxs h GLU 84 CO 0.00 -0.02 1.14 -1.13 -0.73 0.00 0.00 179.01 178.27 1jxs n SER 85 N -2.68 0.00 -0.06 1.04 3.41 -1.26 -0.74 113.62 113.32 1jxs n SER 85 Ca -0.00 0.69 -0.05 0.00 -0.26 0.00 0.00 58.87 59.25 1jxs n SER 85 Cb 0.02 -0.22 -0.03 0.00 -0.26 0.00 0.00 64.21 63.72 1jxs n SER 85 CO 0.00 0.00 0.00 0.50 -0.16 0.00 0.00 175.04 175.38 1jxs h LYS 86 N 0.00 0.00 0.00 4.33 3.64 -0.91 -3.31 116.57 120.32 1jxs h LYS 86 Ca 0.41 0.00 -0.00 0.00 -1.27 0.00 0.00 60.65 59.79 1jxs h LYS 86 Cb 2.70 0.00 -0.00 0.00 -0.41 0.00 0.00 32.23 34.52 1jxs h LYS 86 CO -0.00 0.18 -0.00 1.37 -2.27 0.00 0.00 179.45 178.73 1jxs h LEU 87 N -1.00 0.00 -0.64 5.20 -0.00 0.31 0.70 115.31 119.89 1jxs h LEU 87 Ca -0.03 0.00 -0.13 0.00 -0.00 0.00 0.00 57.88 57.72 1jxs h LEU 87 Cb 0.38 0.00 -0.02 0.00 -0.00 0.00 0.00 40.66 41.02 1jxs h LEU 87 CO -0.02 0.00 -0.61 0.16 -0.00 0.00 0.00 178.44 177.97 1jxs h ILE 88 N 0.00 1.31 0.00 0.15 -2.65 -1.39 0.24 117.51 115.18 1jxs h ILE 88 Ca -0.00 -2.18 -0.18 0.00 1.03 0.00 0.00 64.86 63.53 1jxs h ILE 88 Cb 0.00 2.22 -0.03 0.00 -2.05 0.00 0.00 36.82 36.96 1jxs h ILE 88 CO 0.00 0.60 -1.15 -0.08 0.03 0.00 0.00 178.15 177.55 1jxs h GLU 89 N 0.00 0.00 0.00 0.16 4.81 -1.01 -2.26 114.58 116.28 1jxs h GLU 89 Ca -0.01 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.22 1jxs h GLU 89 Cb 1.17 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.55 1jxs h GLU 89 CO 0.08 0.51 -0.52 0.94 -0.73 0.00 0.00 179.01 179.29 1jxs n GLN 90 N -3.09 0.25 -0.05 1.92 -0.06 -0.37 -3.83 117.38 112.15 1jxs n GLN 90 Ca -0.06 0.09 -0.05 0.00 -2.00 0.00 0.00 57.00 54.98 1jxs n GLN 90 Cb 0.87 -1.68 -0.14 0.00 -4.06 0.00 0.00 30.24 25.22 1jxs n GLN 90 CO 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 177.06 176.86 1jxs n ALA 91 N -1.78 1.78 -1.22 1.69 0.00 0.84 -4.29 120.51 117.53 1jxs n ALA 91 Ca 0.04 -0.98 -0.30 0.00 0.00 0.00 0.00 53.44 52.19 1jxs n ALA 91 Cb 0.42 -0.51 0.07 0.00 0.00 0.00 0.00 19.45 19.44 1jxs n ALA 91 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 177.50 178.69 1jxs n PHE 92 N -2.74 2.81 -2.69 0.00 3.01 -0.85 -4.35 117.46 112.64 1jxs n PHE 92 Ca -0.22 -2.77 -0.07 0.00 1.01 0.00 0.00 57.45 55.40 1jxs n PHE 92 Cb 1.00 -1.33 0.11 0.00 -0.01 0.00 0.00 39.48 39.24 1jxs n PHE 92 CO 0.00 0.00 0.00 -2.13 1.01 0.00 0.00 176.76 175.64 1jxs n ARG 93 N -0.60 1.21 -2.50 -1.08 0.00 -1.26 -4.96 116.66 107.47 1jxs n ARG 93 Ca 0.55 -1.96 -0.14 0.00 -0.00 0.00 0.00 57.85 56.30 1jxs n ARG 93 Cb 0.64 -0.16 0.03 0.00 0.00 0.00 0.00 32.46 32.97 1jxs n ARG 93 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.63 179.26 1jxs n LYS 94 N -0.59 2.48 -3.33 -0.14 4.76 -1.26 -5.03 118.16 115.04 1jxs n LYS 94 Ca -0.02 -3.83 0.00 0.00 -2.87 0.00 0.00 58.31 51.59 1jxs n LYS 94 Cb 0.85 -1.85 0.00 0.00 -1.84 0.00 0.00 35.03 32.19 1jxs n LYS 94 CO 0.00 0.00 0.00 0.54 -1.37 0.00 0.00 177.40 176.57 1jxs n ARG 95 N -0.51 -2.54 -3.15 1.97 1.74 -1.26 -4.78 116.66 108.13 1jxs n ARG 95 Ca 0.24 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 57.32 1jxs n ARG 95 Cb 0.83 0.00 -0.01 0.00 -1.02 0.00 0.00 32.46 32.26 1jxs n ARG 95 CO 0.00 0.00 0.00 0.50 -1.52 0.00 0.00 177.63 176.61 1jxs s ARG 96 N -1.47 0.85 0.83 5.56 3.52 -1.26 -5.15 118.95 121.83 1jxs s ARG 96 Ca 0.00 -0.36 -0.12 0.00 -0.13 0.00 0.00 55.73 55.12 1jxs s ARG 96 Cb 0.00 0.08 0.09 0.00 -1.56 0.00 0.00 34.95 33.56 1jxs s ARG 96 CO 0.00 -1.20 1.15 -1.25 -0.81 0.00 0.00 175.30 173.19 1jxs s PRO 97 N 1.73 1.78 0.00 5.12 0.04 -1.26 -5.31 135.00 137.09 1jxs s PRO 97 Ca 0.18 0.23 0.27 0.00 0.04 0.00 0.00 61.00 61.72 1jxs s PRO 97 Cb -0.03 -1.92 0.82 0.00 0.04 0.00 0.00 34.50 33.41 1jxs s PRO 97 CO -0.07 -1.75 1.62 -2.13 0.04 0.00 0.00 177.00 174.71