#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 5.07 -0.07 -2.24 2.88 -1.26 -4.41 113.62 113.58 1jxs n SER 2 Ca 0.00 -3.75 -0.21 0.00 -1.33 0.00 0.00 58.87 53.58 1jxs n SER 2 Cb 0.00 -0.40 -0.12 0.00 -0.75 0.00 0.00 64.21 62.94 1jxs n SER 2 CO 0.00 0.00 0.00 0.50 -1.23 0.00 0.00 175.04 174.31 1jxs h LYS 3 N 2.24 0.07 -6.34 -1.46 3.64 -2.04 -3.45 116.57 109.24 1jxs h LYS 3 Ca 0.37 -0.11 -0.58 0.00 -1.27 0.00 0.00 60.65 59.06 1jxs h LYS 3 Cb 1.39 0.04 -0.09 0.00 -0.41 0.00 0.00 32.23 33.16 1jxs h LYS 3 CO 0.82 1.05 0.73 -1.25 -2.27 0.00 0.00 179.45 178.54 1jxs s PRO 4 N -2.40 3.55 0.65 1.90 0.04 -1.26 -5.03 135.00 132.45 1jxs s PRO 4 Ca -0.27 0.23 -0.07 0.00 0.04 0.00 0.00 61.00 60.93 1jxs s PRO 4 Cb 0.05 -3.95 0.14 0.00 0.04 0.00 0.00 34.50 30.79 1jxs s PRO 4 CO 0.64 -1.37 0.89 -0.35 0.04 0.00 0.00 177.00 176.85 1jxs n PRO 5 N 7.58 -0.54 -1.09 0.56 -0.04 -1.26 -5.11 135.00 135.11 1jxs n PRO 5 Ca 0.08 -1.73 0.00 0.00 -0.04 0.00 0.00 63.50 61.81 1jxs n PRO 5 Cb 0.49 -0.80 0.00 0.00 -0.04 0.00 0.00 33.50 33.14 1jxs n PRO 5 CO 0.00 0.00 0.00 0.98 -0.04 0.00 0.00 175.50 176.44 1jxs n TYR 6 N -3.00 -0.20 -2.59 0.54 4.19 -1.26 -5.10 117.16 109.74 1jxs n TYR 6 Ca 0.12 0.00 -0.33 0.00 3.31 0.00 0.00 57.90 61.00 1jxs n TYR 6 Cb 0.43 0.00 -0.05 0.00 0.49 0.00 0.00 39.34 40.22 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 -0.25 6.62 0.00 2.98 0.01 -1.26 -4.88 113.70 116.92 1jxs s SER 7 Ca 0.00 1.73 0.16 0.00 1.31 0.00 0.00 55.95 59.15 1jxs s SER 7 Cb 0.00 -2.54 0.82 0.00 0.21 0.00 0.00 66.02 64.52 1jxs s SER 7 CO 0.00 -0.58 1.43 -1.22 0.41 0.00 0.00 173.24 173.27 1jxs n TYR 8 N -1.05 0.00 -0.03 2.43 4.01 -1.26 -2.04 117.16 119.22 1jxs n TYR 8 Ca 0.08 0.00 0.04 0.00 -0.16 0.00 0.00 57.90 57.85 1jxs n TYR 8 Cb 0.54 -0.23 -0.16 0.00 -0.31 0.00 0.00 39.34 39.18 1jxs n TYR 8 CO 0.00 0.00 0.00 0.00 -0.46 0.00 0.00 176.86 176.40 1jxs n ALA 9 N -1.23 2.32 0.10 -0.72 0.00 -1.26 -4.37 120.51 115.35 1jxs n ALA 9 Ca 0.08 -0.78 -0.19 0.00 0.00 0.00 0.00 53.44 52.55 1jxs n ALA 9 Cb 0.11 -0.59 -0.15 0.00 0.00 0.00 0.00 19.45 18.82 1jxs n ALA 9 CO 0.00 0.00 0.00 1.96 0.00 0.00 0.00 177.50 179.46 1jxs h GLN 10 N 0.00 0.35 0.00 0.00 4.20 -1.69 -3.24 115.11 114.72 1jxs h GLN 10 Ca -0.19 -0.60 0.00 0.00 0.06 0.00 0.00 58.65 57.92 1jxs h GLN 10 Cb 1.44 0.22 0.00 0.00 0.30 0.00 0.00 27.48 29.44 1jxs h GLN 10 CO 0.01 1.25 0.10 1.28 -0.67 0.00 0.00 178.83 180.81 1jxs n LEU 11 N -3.56 0.00 -0.12 1.46 4.77 -1.10 -0.54 117.00 117.91 1jxs n LEU 11 Ca -0.16 0.38 -0.16 0.00 -0.03 0.00 0.00 56.01 56.04 1jxs n LEU 11 Cb 1.06 -0.38 -0.12 0.00 -2.33 0.00 0.00 43.42 41.65 1jxs n LEU 11 CO 0.54 -0.38 -1.27 -0.38 -1.33 0.00 0.00 177.39 174.57 1jxs n ILE 12 N -1.37 1.39 0.16 -0.08 5.41 -1.23 -4.32 119.36 119.31 1jxs n ILE 12 Ca 0.00 -0.58 -0.14 0.00 1.00 0.00 0.00 62.75 63.03 1jxs n ILE 12 Cb 0.10 -1.23 -0.08 0.00 -0.71 0.00 0.00 39.64 37.73 1jxs n ILE 12 CO 0.00 0.00 0.00 0.58 0.00 0.00 0.00 176.55 177.13 1jxs h VAL 13 N 0.00 0.77 0.00 1.39 2.07 -0.85 -2.05 116.25 117.59 1jxs h VAL 13 Ca -0.54 -0.17 0.00 0.00 0.82 0.00 0.00 66.70 66.80 1jxs h VAL 13 Cb 1.90 0.87 0.00 0.00 -1.52 0.00 0.00 31.29 32.54 1jxs h VAL 13 CO -0.07 0.04 0.00 0.00 0.02 0.00 0.00 177.57 177.56 1jxs n GLN 14 N -5.20 0.11 -0.13 1.57 -0.00 -0.66 -1.22 117.38 111.85 1jxs n GLN 14 Ca -0.10 0.10 -0.26 0.00 -0.00 0.00 0.00 57.00 56.75 1jxs n GLN 14 Cb 0.19 -1.50 -0.10 0.00 -0.00 0.00 0.00 30.24 28.83 1jxs n GLN 14 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.06 177.06 1jxs n ALA 15 N -1.12 1.35 0.01 2.61 0.00 -0.82 -3.74 120.51 118.80 1jxs n ALA 15 Ca 0.03 -1.04 -0.11 0.00 0.00 0.00 0.00 53.44 52.33 1jxs n ALA 15 Cb 0.03 0.12 -0.08 0.00 0.00 0.00 0.00 19.45 19.52 1jxs n ALA 15 CO 0.00 0.00 0.00 0.82 0.00 0.00 0.00 177.50 178.32 1jxs h ILE 16 N -0.77 1.01 0.00 0.00 5.03 -1.15 0.15 117.51 121.79 1jxs h ILE 16 Ca -0.64 -1.37 -0.01 0.00 -0.12 0.00 0.00 64.86 62.72 1jxs h ILE 16 Cb 1.63 1.76 -0.00 0.00 -3.03 0.00 0.00 36.82 37.17 1jxs h ILE 16 CO -0.34 0.29 -0.06 0.71 -0.68 0.00 0.00 178.15 178.06 1jxs h THR 17 N -0.87 0.42 0.00 -0.27 1.35 -1.41 -1.34 112.91 110.80 1jxs h THR 17 Ca -0.01 -0.32 -0.17 0.00 -0.55 0.00 0.00 66.41 65.35 1jxs h THR 17 Cb 0.57 1.22 -0.03 0.00 -1.73 0.00 0.00 68.15 68.18 1jxs h THR 17 CO 0.02 0.06 -1.21 -0.03 -0.25 0.00 0.00 175.52 174.12 1jxs h MET 18 N 0.00 0.00 -6.87 4.72 1.85 -1.63 -3.46 114.93 109.53 1jxs h MET 18 Ca -0.00 0.00 -0.52 0.00 -0.61 0.00 0.00 59.70 58.57 1jxs h MET 18 Cb 0.22 0.00 0.07 0.00 0.43 0.00 0.00 31.60 32.31 1jxs h MET 18 CO 0.01 0.41 0.65 0.00 -0.40 0.00 0.00 176.91 177.58 1jxs s ALA 19 N -2.88 3.51 -2.00 0.39 0.00 0.53 -4.87 121.76 116.43 1jxs s ALA 19 Ca -0.01 1.27 0.20 0.00 0.00 0.00 0.00 51.96 53.42 1jxs s ALA 19 Cb 0.08 -3.49 1.20 0.00 0.00 0.00 0.00 23.12 20.92 1jxs s ALA 19 CO 0.80 -0.66 1.73 -0.35 0.00 0.00 0.00 175.76 177.28 1jxs n PRO 20 N 0.88 0.93 -0.00 0.00 -0.04 -1.26 -2.95 135.00 132.55 1jxs n PRO 20 Ca 0.00 0.00 0.04 0.00 -0.04 0.00 0.00 63.50 63.50 1jxs n PRO 20 Cb 0.42 -1.34 -0.05 0.00 -0.04 0.00 0.00 33.50 32.49 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 -0.84 1.17 -0.01 3.54 9.92 -1.26 -4.97 116.55 124.10 1jxs n ASP 21 Ca 0.15 -0.49 -0.00 0.00 -0.53 0.00 0.00 54.79 53.92 1jxs n ASP 21 Cb 0.07 1.11 -0.00 0.00 -0.64 0.00 0.00 41.12 41.66 1jxs n ASP 21 CO 0.00 0.00 0.00 0.29 0.13 0.00 0.00 177.20 177.62 1jxs n LYS 22 N -1.37 -0.57 -4.04 -1.24 5.02 -1.15 -4.98 118.16 109.83 1jxs n LYS 22 Ca 0.01 0.16 -0.12 0.00 -2.02 0.00 0.00 58.31 56.33 1jxs n LYS 22 Cb 0.15 -3.60 -0.12 0.00 -0.02 0.00 0.00 35.03 31.45 1jxs n LYS 22 CO 0.00 0.00 0.00 -0.65 -0.52 0.00 0.00 177.40 176.23 1jxs s GLN 23 N -0.63 0.42 -0.12 1.97 -0.21 -1.26 -3.03 119.66 116.80 1jxs s GLN 23 Ca 0.00 -0.57 -0.21 0.00 0.02 0.00 0.00 55.36 54.60 1jxs s GLN 23 Cb 0.00 -0.20 0.05 0.00 1.00 0.00 0.00 33.01 33.86 1jxs s GLN 23 CO 0.00 0.03 0.52 -1.17 -2.12 0.00 0.00 175.29 172.55 1jxs s LEU 24 N -1.18 0.01 0.72 2.90 1.98 -1.00 -4.92 118.68 117.19 1jxs s LEU 24 Ca -0.09 0.76 -0.11 0.00 -2.89 0.00 0.00 54.13 51.80 1jxs s LEU 24 Cb -0.08 1.88 0.02 0.00 0.66 0.00 0.00 46.19 48.67 1jxs s LEU 24 CO -0.00 -0.35 1.10 0.42 -1.89 0.00 0.00 176.35 175.63 1jxs s THR 25 N -0.45 3.36 0.28 3.68 -4.23 -1.26 -1.67 115.64 115.36 1jxs s THR 25 Ca -0.06 0.44 0.01 0.00 -1.18 0.00 0.00 61.69 60.90 1jxs s THR 25 Cb -0.03 -3.42 0.28 0.00 1.34 0.00 0.00 72.50 70.67 1jxs s THR 25 CO 0.04 -0.58 1.83 0.25 -0.54 0.00 0.00 174.62 175.62 1jxs h LEU 26 N -0.71 0.90 -1.30 4.79 6.46 -1.91 0.26 115.31 123.80 1jxs h LEU 26 Ca -0.45 0.05 0.13 0.00 -0.12 0.00 0.00 57.88 57.48 1jxs h LEU 26 Cb 1.26 -0.13 -0.07 0.00 -0.73 0.00 0.00 40.66 40.99 1jxs h LEU 26 CO 0.64 0.48 0.56 0.78 -0.62 0.00 0.00 178.44 180.28 1jxs h ASN 27 N 0.97 0.67 -0.69 1.25 2.35 -1.91 -2.78 115.58 115.45 1jxs h ASN 27 Ca 0.49 0.03 0.10 0.00 -0.55 0.00 0.00 56.30 56.37 1jxs h ASN 27 Cb 0.47 -0.10 -0.11 0.00 0.05 0.00 0.00 38.32 38.63 1jxs h ASN 27 CO -0.26 0.36 -0.27 0.61 -1.65 0.00 0.00 177.43 176.21 1jxs n GLY 28 N -1.43 -1.43 0.18 2.83 0.00 0.91 0.14 105.19 106.38 1jxs n GLY 28 Ca 0.16 0.77 -0.06 0.00 0.00 0.00 0.00 46.02 46.89 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 1.01 0.98 -0.61 1.08 -1.65 0.13 117.51 118.45 1jxs h ILE 29 Ca 0.23 -0.16 -0.05 0.00 -0.39 0.00 0.00 64.86 64.49 1jxs h ILE 29 Cb 0.40 0.50 0.01 0.00 -3.07 0.00 0.00 36.82 34.66 1jxs h ILE 29 CO -0.68 0.09 -0.47 1.88 -0.69 0.00 0.00 178.15 178.28 1jxs h TYR 30 N 0.47 -1.22 0.00 1.37 0.05 0.10 -1.41 116.97 116.34 1jxs h TYR 30 Ca 0.18 -0.03 0.00 0.00 0.05 0.00 0.00 58.73 58.93 1jxs h TYR 30 Cb 0.05 0.40 0.00 0.00 1.01 0.00 0.00 36.73 38.19 1jxs h TYR 30 CO -0.08 -0.76 0.00 2.41 -1.05 0.00 0.00 178.16 178.68 1jxs n THR 31 N -5.64 0.00 -0.07 -2.88 -1.04 -0.12 -3.11 114.28 101.41 1jxs n THR 31 Ca -0.16 0.00 -0.07 0.00 -2.04 0.00 0.00 64.05 61.78 1jxs n THR 31 Cb 0.52 -0.62 -0.02 0.00 -1.82 0.00 0.00 70.33 68.39 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 -0.87 0.00 -0.37 -1.42 -0.00 0.44 -4.04 115.22 108.97 1jxs n HIS 32 Ca 0.09 0.00 0.28 0.00 -0.00 0.00 0.00 57.72 58.08 1jxs n HIS 32 Cb 0.04 -0.38 0.54 0.00 -0.00 0.00 0.00 29.99 30.19 1jxs n HIS 32 CO 0.00 0.00 0.00 0.97 -0.00 0.00 0.00 176.34 177.31 1jxs h ILE 33 N -0.76 0.30 0.05 3.57 -0.00 -1.32 0.48 117.51 119.83 1jxs h ILE 33 Ca 0.00 -0.09 0.01 0.00 -0.00 0.00 0.00 64.86 64.78 1jxs h ILE 33 Cb 0.76 0.01 -0.02 0.00 -0.00 0.00 0.00 36.82 37.57 1jxs h ILE 33 CO 0.00 0.05 -0.10 0.71 -0.00 0.00 0.00 178.15 178.81 1jxs h THR 34 N 0.26 0.76 -0.33 2.19 1.35 -1.75 0.65 112.91 116.05 1jxs h THR 34 Ca 0.73 0.00 0.10 0.00 -0.55 0.00 0.00 66.41 66.69 1jxs h THR 34 Cb 1.92 0.76 -0.01 0.00 -1.73 0.00 0.00 68.15 69.09 1jxs h THR 34 CO -0.47 0.00 0.36 0.50 -0.25 0.00 0.00 175.52 175.65 1jxs h LYS 35 N -0.20 0.00 0.00 4.72 3.64 -0.20 -3.29 116.57 121.25 1jxs h LYS 35 Ca 0.02 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.40 1jxs h LYS 35 Cb 0.21 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.03 1jxs h LYS 35 CO -0.06 0.00 0.00 0.09 -2.27 0.00 0.00 179.45 177.21 1jxs n ASN 36 N -3.77 0.00 -4.36 4.20 3.02 0.10 -4.92 115.26 109.53 1jxs n ASN 36 Ca 0.05 0.00 -0.30 0.00 -0.03 0.00 0.00 54.58 54.30 1jxs n ASN 36 Cb 0.52 0.00 0.22 0.00 -0.61 0.00 0.00 39.78 39.91 1jxs n ASN 36 CO 0.00 0.00 0.00 -1.22 -2.62 0.00 0.00 177.26 173.42 1jxs n TYR 37 N -0.03 -1.44 0.08 3.10 4.01 -0.50 -4.94 117.16 117.43 1jxs n TYR 37 Ca 0.00 -0.03 -0.10 0.00 -0.16 0.00 0.00 57.90 57.60 1jxs n TYR 37 Cb 0.00 -1.61 -0.07 0.00 -0.31 0.00 0.00 39.34 37.35 1jxs n TYR 37 CO 0.00 0.00 0.00 -1.00 -0.46 0.00 0.00 176.86 175.40 1jxs h PRO 38 N -2.43 -0.27 -5.11 -0.72 0.13 -1.78 -3.43 132.00 118.39 1jxs h PRO 38 Ca -0.59 0.02 -0.38 0.00 -0.87 0.00 0.00 66.00 64.18 1jxs h PRO 38 Cb 1.35 0.06 -0.14 0.00 0.13 0.00 0.00 31.00 32.40 1jxs h PRO 38 CO 0.44 0.10 -0.67 1.52 -0.23 0.00 0.00 178.00 179.16 1jxs s TYR 39 N -3.39 1.54 0.00 1.56 -0.85 -1.26 -4.95 117.35 110.01 1jxs s TYR 39 Ca -0.11 -0.89 0.00 0.00 -0.52 0.00 0.00 57.07 55.54 1jxs s TYR 39 Cb 0.01 -0.88 0.00 0.00 0.38 0.00 0.00 41.96 41.46 1jxs s TYR 39 CO 0.42 -0.01 0.00 0.98 -1.52 0.00 0.00 175.55 175.42 1jxs n TYR 40 N -0.40 0.00 -0.89 -3.49 9.36 -1.26 -4.71 117.16 115.77 1jxs n TYR 40 Ca -0.06 0.00 -0.16 0.00 3.32 0.00 0.00 57.90 61.00 1jxs n TYR 40 Cb 0.63 0.00 0.04 0.00 -0.63 0.00 0.00 39.34 39.38 1jxs n TYR 40 CO 0.00 0.00 0.00 -2.13 0.22 0.00 0.00 176.86 174.95 1jxs n ARG 41 N 0.00 1.79 0.00 2.98 0.63 -1.26 -3.75 116.66 117.05 1jxs n ARG 41 Ca 0.00 -1.53 0.00 0.00 -0.92 0.00 0.00 57.85 55.40 1jxs n ARG 41 Cb 0.00 -1.60 0.00 0.00 0.45 0.00 0.00 32.46 31.31 1jxs n ARG 41 CO 0.00 0.00 0.00 0.25 -2.51 0.00 0.00 177.63 175.37 1jxs n THR 42 N 0.38 0.00 -2.69 5.15 -2.24 -1.26 -4.88 114.28 108.73 1jxs n THR 42 Ca 0.29 0.00 -0.09 0.00 -2.27 0.00 0.00 64.05 61.99 1jxs n THR 42 Cb 0.57 -0.49 0.05 0.00 -2.10 0.00 0.00 70.33 68.37 1jxs n THR 42 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1jxs n ALA 43 N -2.45 2.77 -3.25 6.98 0.00 -1.26 -5.02 120.51 118.28 1jxs n ALA 43 Ca 0.00 -2.66 -0.04 0.00 0.00 0.00 0.00 53.44 50.74 1jxs n ALA 43 Cb 0.48 -0.96 -0.03 0.00 0.00 0.00 0.00 19.45 18.94 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 -2.59 -0.70 -0.26 0.00 1.11 -1.25 -5.00 116.67 107.99 1jxs s ASP 44 Ca 0.26 -0.73 0.02 0.00 0.18 0.00 0.00 52.55 52.28 1jxs s ASP 44 Cb 0.44 1.55 0.37 0.00 1.07 0.00 0.00 42.92 46.36 1jxs s ASP 44 CO 0.00 -0.24 1.54 1.17 1.18 0.00 0.00 175.17 178.83 1jxs n LYS 45 N 4.68 1.72 -0.09 8.23 4.81 -1.26 -4.30 118.16 131.95 1jxs n LYS 45 Ca 0.09 -1.71 -0.11 0.00 -0.87 0.00 0.00 58.31 55.71 1jxs n LYS 45 Cb 0.53 -1.67 -0.04 0.00 0.02 0.00 0.00 35.03 33.87 1jxs n LYS 45 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 1jxs n GLY 46 N -0.41 -0.57 0.00 3.14 0.00 -1.26 -4.36 105.19 101.73 1jxs n GLY 46 Ca 0.34 -0.30 0.06 0.00 0.00 0.00 0.00 46.02 46.12 1jxs n GLY 46 CO 0.00 0.00 0.00 -2.67 0.00 0.00 0.00 173.32 170.65 1jxs n TRP 47 N -4.45 0.00 0.00 1.61 4.27 -1.26 -2.98 117.44 114.62 1jxs n TRP 47 Ca -0.17 0.00 0.00 0.00 -3.89 0.00 0.00 57.50 53.44 1jxs n TRP 47 Cb 0.53 -0.39 0.00 0.00 -1.36 0.00 0.00 31.31 30.10 1jxs n TRP 47 CO 0.00 0.00 0.00 1.04 -2.29 0.00 0.00 177.69 176.44 1jxs n GLN 48 N -1.39 0.00 0.32 -2.67 6.02 -1.26 -3.04 117.38 115.37 1jxs n GLN 48 Ca 0.05 0.00 0.15 0.00 -0.01 0.00 0.00 57.00 57.18 1jxs n GLN 48 Cb 0.12 -0.78 0.78 0.00 1.02 0.00 0.00 30.24 31.38 1jxs n GLN 48 CO 0.00 0.00 0.00 -0.91 -1.01 0.00 0.00 177.06 175.14 1jxs h ASN 49 N 0.00 0.00 -0.62 1.08 2.35 -1.78 -0.75 115.58 115.86 1jxs h ASN 49 Ca 0.00 0.00 -0.00 0.00 -0.55 0.00 0.00 56.30 55.75 1jxs h ASN 49 Cb 0.00 0.00 -0.03 0.00 0.05 0.00 0.00 38.32 38.34 1jxs h ASN 49 CO 0.00 0.00 0.38 0.28 -1.65 0.00 0.00 177.43 176.44 1jxs h SER 50 N 0.00 0.73 -0.33 5.81 0.02 -1.53 -2.69 113.55 115.56 1jxs h SER 50 Ca 0.00 -0.05 0.01 0.00 -0.84 0.00 0.00 61.79 60.91 1jxs h SER 50 Cb 0.67 -0.18 -0.02 0.00 0.14 0.00 0.00 62.40 63.01 1jxs h SER 50 CO 0.00 0.56 0.22 0.40 -1.14 0.00 0.00 176.83 176.87 1jxs h ILE 51 N 0.84 1.07 -0.29 3.27 1.08 -1.04 -0.19 117.51 122.25 1jxs h ILE 51 Ca 0.22 -0.15 0.08 0.00 -0.39 0.00 0.00 64.86 64.63 1jxs h ILE 51 Cb -0.04 0.59 -0.01 0.00 -3.07 0.00 0.00 36.82 34.29 1jxs h ILE 51 CO -0.04 0.08 0.49 -0.09 -0.69 0.00 0.00 178.15 177.90 1jxs h ARG 52 N 0.44 0.00 -0.11 2.37 2.43 -1.58 0.34 114.38 118.28 1jxs h ARG 52 Ca 0.12 0.00 -0.23 0.00 -0.81 0.00 0.00 59.98 59.06 1jxs h ARG 52 Cb -0.04 0.00 0.01 0.00 -0.42 0.00 0.00 29.97 29.52 1jxs h ARG 52 CO -0.03 0.00 -0.84 1.25 -1.51 0.00 0.00 179.97 178.83 1jxs h HIS 53 N 0.00 1.06 -0.06 2.20 2.76 -0.92 -2.98 115.15 117.20 1jxs h HIS 53 Ca 0.14 -0.50 0.00 0.00 -2.20 0.00 0.00 60.37 57.81 1jxs h HIS 53 Cb 1.12 -0.15 0.00 0.00 1.55 0.00 0.00 27.41 29.93 1jxs h HIS 53 CO 0.00 1.33 0.00 0.09 -1.30 0.00 0.00 177.93 178.05 1jxs n ASN 54 N -3.93 0.70 0.09 3.26 3.02 0.11 -2.89 115.26 115.62 1jxs n ASN 54 Ca -0.09 -1.50 0.09 0.00 -0.03 0.00 0.00 54.58 53.05 1jxs n ASN 54 Cb 0.78 -0.04 -0.01 0.00 -0.61 0.00 0.00 39.78 39.90 1jxs n ASN 54 CO 0.00 0.00 0.00 -0.07 -2.62 0.00 0.00 177.26 174.57 1jxs h LEU 55 N 0.95 0.00 0.00 3.41 -0.00 -1.17 -3.07 115.31 115.43 1jxs h LEU 55 Ca 0.00 0.00 -0.14 0.00 -0.00 0.00 0.00 57.88 57.74 1jxs h LEU 55 Cb 0.21 0.00 -0.02 0.00 -0.00 0.00 0.00 40.66 40.85 1jxs h LEU 55 CO 0.00 0.14 -1.22 -1.20 -0.00 0.00 0.00 178.44 176.16 1jxs n SER 56 N -2.76 1.88 -0.10 -0.43 7.64 -1.18 -4.44 113.62 114.25 1jxs n SER 56 Ca -0.02 0.45 -0.13 0.00 1.01 0.00 0.00 58.87 60.18 1jxs n SER 56 Cb 0.62 -0.85 -0.09 0.00 -1.01 0.00 0.00 64.21 62.88 1jxs n SER 56 CO 0.00 0.00 0.00 0.25 -3.01 0.00 0.00 175.04 172.28 1jxs h LEU 57 N -1.00 -1.71 -8.27 -3.43 5.85 -1.71 -3.07 115.31 101.98 1jxs h LEU 57 Ca -0.22 0.22 -0.44 0.00 0.84 0.00 0.00 57.88 58.28 1jxs h LEU 57 Cb 1.04 0.69 -0.06 0.00 0.37 0.00 0.00 40.66 42.69 1jxs h LEU 57 CO -0.13 -0.40 1.08 0.20 -0.34 0.00 0.00 178.44 178.85 1jxs s ASN 58 N -4.84 5.62 0.00 1.25 0.01 -1.16 -4.79 114.94 111.03 1jxs s ASN 58 Ca -0.14 -0.64 0.20 0.00 -0.71 0.00 0.00 52.86 51.57 1jxs s ASN 58 Cb 0.07 -2.56 1.04 0.00 0.41 0.00 0.00 41.25 40.22 1jxs s ASN 58 CO 0.57 -2.27 1.62 0.54 -1.51 0.00 0.00 177.10 176.06 1jxs n ARG 59 N 8.99 0.34 -0.21 -0.60 1.74 -1.16 -3.30 116.66 122.46 1jxs n ARG 59 Ca 0.30 0.08 0.21 0.00 -0.77 0.00 0.00 57.85 57.68 1jxs n ARG 59 Cb 0.49 -1.50 0.57 0.00 -1.02 0.00 0.00 32.46 31.00 1jxs n ARG 59 CO 0.00 0.00 0.00 1.88 -1.52 0.00 0.00 177.63 177.99 1jxs h TYR 60 N 0.00 0.40 -1.54 -1.55 0.05 -1.89 -3.28 116.97 109.16 1jxs h TYR 60 Ca 0.00 0.01 -0.55 0.00 0.05 0.00 0.00 58.73 58.24 1jxs h TYR 60 Cb 0.16 -0.12 -0.09 0.00 1.01 0.00 0.00 36.73 37.69 1jxs h TYR 60 CO 0.00 0.11 1.29 -0.06 -1.05 0.00 0.00 178.16 178.44 1jxs s PHE 61 N -5.31 2.35 -1.27 4.88 0.08 -1.21 -3.08 117.98 114.42 1jxs s PHE 61 Ca -0.07 -0.38 -0.19 0.00 0.12 0.00 0.00 56.93 56.41 1jxs s PHE 61 Cb 0.22 -4.59 0.04 0.00 -0.57 0.00 0.00 43.02 38.12 1jxs s PHE 61 CO 0.78 -1.99 1.76 0.96 -0.10 0.00 0.00 175.22 176.63 1jxs s ILE 62 N 5.85 4.01 0.70 0.64 -4.36 0.14 -4.66 121.20 123.52 1jxs s ILE 62 Ca 0.45 -1.69 -0.10 0.00 -0.26 0.00 0.00 60.65 59.05 1jxs s ILE 62 Cb -0.04 -5.09 0.03 0.00 1.25 0.00 0.00 42.46 38.62 1jxs s ILE 62 CO 0.01 -1.85 1.06 -1.59 0.24 0.00 0.00 174.94 172.80 1jxs s LYS 63 N 4.64 2.63 -0.08 0.37 0.00 -1.25 -3.27 119.74 122.77 1jxs s LYS 63 Ca 0.56 0.20 0.02 0.00 0.00 0.00 0.00 55.97 56.74 1jxs s LYS 63 Cb 0.03 -2.09 -0.02 0.00 0.00 0.00 0.00 37.83 35.75 1jxs s LYS 63 CO 0.08 -1.08 -0.12 0.14 0.00 0.00 0.00 175.35 174.36 1jxs s VAL 64 N -3.30 3.21 -0.64 1.79 -7.23 -1.08 -4.94 120.40 108.21 1jxs s VAL 64 Ca 0.58 -0.65 0.26 0.00 -1.81 0.00 0.00 61.98 60.36 1jxs s VAL 64 Cb -0.11 -2.30 0.30 0.00 0.56 0.00 0.00 36.38 34.83 1jxs s VAL 64 CO 0.49 0.57 1.75 1.55 -0.31 0.00 0.00 175.10 179.14 1jxs h PRO 65 N 5.82 0.00 -6.30 4.82 0.13 -1.93 -3.38 132.00 131.16 1jxs h PRO 65 Ca -0.40 0.00 -0.56 0.00 -0.87 0.00 0.00 66.00 64.17 1jxs h PRO 65 Cb 1.18 0.00 -0.04 0.00 0.13 0.00 0.00 31.00 32.27 1jxs h PRO 65 CO 0.53 0.00 -0.07 0.50 -0.23 0.00 0.00 178.00 178.73 1jxs s ARG 66 N -3.15 4.03 0.00 0.86 3.52 -1.26 -4.87 118.95 118.07 1jxs s ARG 66 Ca 0.09 0.54 0.00 0.00 -0.13 0.00 0.00 55.73 56.24 1jxs s ARG 66 Cb 0.11 -3.00 0.00 0.00 -1.56 0.00 0.00 34.95 30.50 1jxs s ARG 66 CO 0.59 0.52 0.00 0.43 -0.81 0.00 0.00 175.30 176.03 1jxs n SER 67 N 1.01 0.00 -3.66 -2.12 7.64 -1.26 -4.87 113.62 110.35 1jxs n SER 67 Ca -0.07 0.00 -0.24 0.00 1.01 0.00 0.00 58.87 59.58 1jxs n SER 67 Cb 0.52 0.00 0.06 0.00 -1.01 0.00 0.00 64.21 63.77 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 -6.47 -3.80 1.43 3.00 -1.26 -2.92 117.38 107.36 1jxs n GLN 68 Ca 0.00 0.73 -0.26 0.00 -0.01 0.00 0.00 57.00 57.47 1jxs n GLN 68 Cb 0.00 -5.64 0.00 0.00 0.00 0.00 0.00 30.24 24.60 1jxs n GLN 68 CO 0.00 0.00 0.00 -1.91 0.00 0.00 0.00 177.06 175.15 1jxs n GLU 69 N -4.60 -1.47 -3.50 -1.09 4.07 -1.26 -4.93 120.64 107.87 1jxs n GLU 69 Ca -0.11 0.72 -0.29 0.00 -0.06 0.00 0.00 57.16 57.42 1jxs n GLU 69 Cb 0.60 -2.33 -0.12 0.00 -0.06 0.00 0.00 31.44 29.53 1jxs n GLU 69 CO 0.00 0.00 0.00 -2.00 -0.06 0.00 0.00 177.13 175.07 1jxs s GLU 70 N -5.07 0.61 0.00 5.31 2.12 -1.15 -4.95 118.70 115.57 1jxs s GLU 70 Ca 0.03 -1.35 0.18 0.00 0.36 0.00 0.00 54.97 54.19 1jxs s GLU 70 Cb -0.02 -1.41 1.08 0.00 0.26 0.00 0.00 34.13 34.04 1jxs s GLU 70 CO 0.90 -1.19 1.62 -0.35 -0.54 0.00 0.00 175.26 175.70 1jxs n PRO 71 N 4.07 0.88 0.00 4.30 -0.04 -1.26 -1.67 135.00 141.28 1jxs n PRO 71 Ca 0.10 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.56 1jxs n PRO 71 Cb 0.37 -1.32 0.00 0.00 -0.04 0.00 0.00 33.50 32.51 1jxs n PRO 71 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1jxs n GLY 72 N 0.63 -0.49 0.68 0.55 0.00 -1.26 -4.74 105.19 100.56 1jxs n GLY 72 Ca 0.14 0.00 0.06 0.00 0.00 0.00 0.00 46.02 46.21 1jxs n GLY 72 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 1jxs n LYS 73 N -2.26 1.42 -3.18 1.61 4.81 -1.26 -4.87 118.16 114.44 1jxs n LYS 73 Ca 0.00 -3.15 -0.36 0.00 -0.87 0.00 0.00 58.31 53.92 1jxs n LYS 73 Cb 0.00 -1.45 -0.03 0.00 0.02 0.00 0.00 35.03 33.58 1jxs n LYS 73 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 1jxs n GLY 74 N -0.96 5.03 3.01 3.14 0.00 -0.67 -4.90 105.19 109.84 1jxs n GLY 74 Ca 0.18 -2.71 -0.05 0.00 0.00 0.00 0.00 46.02 43.43 1jxs n GLY 74 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1jxs s SER 75 N -2.06 -0.39 -0.03 1.61 1.04 -1.26 -4.62 113.70 107.98 1jxs s SER 75 Ca 0.35 -0.54 -0.17 0.00 0.48 0.00 0.00 55.95 56.07 1jxs s SER 75 Cb 0.09 1.43 -0.05 0.00 0.10 0.00 0.00 66.02 67.59 1jxs s SER 75 CO 0.06 -0.28 0.48 0.12 0.98 0.00 0.00 173.24 174.59 1jxs s PHE 76 N 2.27 3.66 -0.41 5.02 2.19 -1.26 -3.73 117.98 125.71 1jxs s PHE 76 Ca 0.12 1.02 -0.12 0.00 0.33 0.00 0.00 56.93 58.28 1jxs s PHE 76 Cb -0.10 -2.45 0.05 0.00 -1.31 0.00 0.00 43.02 39.21 1jxs s PHE 76 CO -0.20 0.43 0.27 -1.58 1.83 0.00 0.00 175.22 175.98 1jxs s TRP 77 N -0.37 3.27 -0.12 10.12 0.52 -0.67 -2.62 118.94 129.08 1jxs s TRP 77 Ca 0.26 -1.09 -0.02 0.00 0.02 0.00 0.00 56.10 55.27 1jxs s TRP 77 Cb -0.17 -2.77 -0.03 0.00 -1.15 0.00 0.00 33.47 29.35 1jxs s TRP 77 CO 0.13 -0.74 -0.02 0.50 0.02 0.00 0.00 176.95 176.85 1jxs s ARG 78 N 1.55 3.28 0.29 4.98 3.52 -1.20 -2.36 118.95 129.01 1jxs s ARG 78 Ca 0.03 -0.47 -0.28 0.00 -0.13 0.00 0.00 55.73 54.89 1jxs s ARG 78 Cb -0.21 -2.84 -0.10 0.00 -1.56 0.00 0.00 34.95 30.24 1jxs s ARG 78 CO 0.06 0.49 0.95 -1.50 -0.81 0.00 0.00 175.30 174.49 1jxs s ILE 79 N -0.31 4.11 0.98 4.11 1.10 -1.17 0.28 121.20 130.30 1jxs s ILE 79 Ca 0.06 1.89 -0.16 0.00 -0.51 0.00 0.00 60.65 61.93 1jxs s ILE 79 Cb -0.12 -4.11 0.19 0.00 0.15 0.00 0.00 42.46 38.57 1jxs s ILE 79 CO 0.02 0.28 1.25 -1.81 -2.11 0.00 0.00 174.94 172.57 1jxs s ASP 80 N -1.43 2.98 0.38 4.50 1.01 -1.18 -4.87 116.67 118.06 1jxs s ASP 80 Ca 0.47 0.46 0.26 0.00 0.71 0.00 0.00 52.55 54.45 1jxs s ASP 80 Cb -0.22 -0.64 0.78 0.00 1.01 0.00 0.00 42.92 43.85 1jxs s ASP 80 CO 0.28 -2.84 1.75 1.55 0.21 0.00 0.00 175.17 176.12 1jxs h PRO 81 N -1.71 0.00 -1.24 8.23 0.13 -1.96 -3.24 132.00 132.21 1jxs h PRO 81 Ca -0.45 0.00 -0.51 0.00 -0.87 0.00 0.00 66.00 64.17 1jxs h PRO 81 Cb 1.27 0.00 -0.41 0.00 0.13 0.00 0.00 31.00 31.98 1jxs h PRO 81 CO 0.43 0.00 -0.89 0.00 -0.23 0.00 0.00 178.00 177.32 1jxs n ALA 82 N -1.97 4.50 0.00 -0.56 0.00 -1.26 -4.77 120.51 116.45 1jxs n ALA 82 Ca 0.03 -3.87 0.00 0.00 0.00 0.00 0.00 53.44 49.60 1jxs n ALA 82 Cb 0.41 -0.64 0.00 0.00 0.00 0.00 0.00 19.45 19.22 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 -0.40 0.01 -0.00 0.00 7.64 -1.22 -4.82 113.62 114.82 1jxs n SER 83 Ca 0.30 0.00 -0.02 0.00 1.01 0.00 0.00 58.87 60.16 1jxs n SER 83 Cb 0.74 0.00 -0.01 0.00 -1.01 0.00 0.00 64.21 63.93 1jxs n SER 83 CO 0.00 0.00 0.00 1.05 -3.01 0.00 0.00 175.04 173.08 1jxs h GLU 84 N 0.00 -0.05 -0.67 1.43 4.11 -1.86 0.40 114.58 117.93 1jxs h GLU 84 Ca 0.00 0.00 0.20 0.00 0.07 0.00 0.00 59.36 59.63 1jxs h GLU 84 Cb 0.05 0.01 -0.03 0.00 0.50 0.00 0.00 28.75 29.29 1jxs h GLU 84 CO 0.00 -0.04 1.05 0.66 0.07 0.00 0.00 179.01 180.75 1jxs h SER 85 N -0.06 0.00 0.00 3.06 4.64 -1.91 -0.25 113.55 119.04 1jxs h SER 85 Ca 0.00 0.00 -0.01 0.00 -0.47 0.00 0.00 61.79 61.32 1jxs h SER 85 Cb 0.07 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 62.16 1jxs h SER 85 CO -0.05 0.00 -0.06 0.50 -0.87 0.00 0.00 176.83 176.35 1jxs h LYS 86 N 0.00 0.00 -0.33 4.77 3.64 -0.57 -3.35 116.57 120.73 1jxs h LYS 86 Ca 0.32 0.00 -0.02 0.00 -1.27 0.00 0.00 60.65 59.68 1jxs h LYS 86 Cb 2.41 0.00 -0.02 0.00 -0.41 0.00 0.00 32.23 34.22 1jxs h LYS 86 CO -0.00 0.28 0.12 1.37 -2.27 0.00 0.00 179.45 178.94 1jxs h LEU 87 N -1.00 0.41 -2.64 5.20 -0.00 0.10 -0.75 115.31 116.63 1jxs h LEU 87 Ca -0.01 -0.04 0.01 0.00 -0.00 0.00 0.00 57.88 57.84 1jxs h LEU 87 Cb 0.32 -0.11 -0.00 0.00 -0.00 0.00 0.00 40.66 40.87 1jxs h LEU 87 CO -0.01 0.39 0.10 0.16 -0.00 0.00 0.00 178.44 179.08 1jxs h ILE 88 N 0.46 0.09 0.09 0.15 -2.65 -1.48 0.26 117.51 114.43 1jxs h ILE 88 Ca 0.11 0.00 -0.26 0.00 1.03 0.00 0.00 64.86 65.75 1jxs h ILE 88 Cb 0.12 0.90 -0.00 0.00 -2.05 0.00 0.00 36.82 35.79 1jxs h ILE 88 CO -0.01 0.00 -1.16 -0.08 0.03 0.00 0.00 178.15 176.93 1jxs h GLU 89 N 0.00 0.24 0.00 0.16 4.57 -1.26 -0.48 114.58 117.81 1jxs h GLU 89 Ca 0.01 -0.39 0.00 0.00 -1.18 0.00 0.00 59.36 57.80 1jxs h GLU 89 Cb 0.21 0.14 0.00 0.00 -0.16 0.00 0.00 28.75 28.94 1jxs h GLU 89 CO -0.00 1.16 -0.49 0.94 -1.18 0.00 0.00 179.01 179.44 1jxs n GLN 90 N -3.54 0.06 -0.09 1.92 -0.06 0.59 -3.90 117.38 112.35 1jxs n GLN 90 Ca -0.07 0.02 -0.11 0.00 -2.00 0.00 0.00 57.00 54.84 1jxs n GLN 90 Cb 0.98 -1.54 -0.04 0.00 -4.06 0.00 0.00 30.24 25.59 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 -1.57 1.01 -0.13 1.69 0.00 0.54 -4.33 120.51 117.73 1jxs n ALA 91 Ca 0.05 -0.81 0.26 0.00 0.00 0.00 0.00 53.44 52.94 1jxs n ALA 91 Cb 0.36 0.05 0.55 0.00 0.00 0.00 0.00 19.45 20.41 1jxs n ALA 91 CO 0.00 0.00 0.00 0.74 0.00 0.00 0.00 177.50 178.24 1jxs h PHE 92 N -0.95 0.00 -0.28 0.00 -1.00 -1.28 -3.38 116.94 110.05 1jxs h PHE 92 Ca -0.07 0.00 0.00 0.00 2.81 0.00 0.00 57.97 60.71 1jxs h PHE 92 Cb 1.02 0.00 0.00 0.00 3.61 0.00 0.00 35.95 40.58 1jxs h PHE 92 CO -0.38 0.00 0.00 -2.13 -1.61 0.00 0.00 178.31 174.19 1jxs n ARG 93 N -3.40 3.27 -4.27 1.51 0.63 -1.25 -5.09 116.66 108.05 1jxs n ARG 93 Ca 0.19 0.00 -0.17 0.00 -0.92 0.00 0.00 57.85 56.95 1jxs n ARG 93 Cb 1.25 0.00 -0.09 0.00 0.45 0.00 0.00 32.46 34.07 1jxs n ARG 93 CO 0.00 0.00 0.00 0.15 -2.51 0.00 0.00 177.63 175.27 1jxs s LYS 94 N 1.10 1.55 -0.67 -0.14 1.02 -1.26 -4.98 119.74 116.36 1jxs s LYS 94 Ca 0.00 -1.88 -0.25 0.00 0.02 0.00 0.00 55.97 53.86 1jxs s LYS 94 Cb 0.00 0.21 -0.12 0.00 -0.52 0.00 0.00 37.83 37.40 1jxs s LYS 94 CO 0.00 -0.53 2.42 0.54 -0.92 0.00 0.00 175.35 176.87 1jxs n ARG 95 N -0.51 0.73 -3.34 1.68 1.74 -1.26 -4.91 116.66 110.79 1jxs n ARG 95 Ca 0.04 -0.36 -0.30 0.00 -0.77 0.00 0.00 57.85 56.46 1jxs n ARG 95 Cb 0.64 -3.33 -0.04 0.00 -1.02 0.00 0.00 32.46 28.71 1jxs n ARG 95 CO 0.00 0.00 0.00 1.03 -1.52 0.00 0.00 177.63 177.14 1jxs s ARG 96 N 8.54 3.68 0.00 5.56 0.52 -1.26 -4.96 118.95 131.03 1jxs s ARG 96 Ca 1.00 0.09 0.23 0.00 -0.52 0.00 0.00 55.73 56.53 1jxs s ARG 96 Cb -0.25 -2.64 1.38 0.00 0.52 0.00 0.00 34.95 33.96 1jxs s ARG 96 CO 0.21 0.23 1.82 -0.35 0.02 0.00 0.00 175.30 177.23 1jxs n PRO 97 N -0.73 0.88 0.00 3.54 -0.04 -1.26 -5.28 135.00 132.11 1jxs n PRO 97 Ca -0.01 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.45 1jxs n PRO 97 Cb 0.53 -1.41 0.00 0.00 -0.04 0.00 0.00 33.50 32.58 1jxs n PRO 97 CO 0.00 0.00 0.00 -2.13 -0.04 0.00 0.00 175.50 173.33