#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1jxs s SER 2 N 0.00 -0.58 -0.76 -2.24 1.04 -1.26 -5.07 113.70 104.83 1jxs s SER 2 Ca 0.00 0.89 0.03 0.00 0.48 0.00 0.00 55.95 57.35 1jxs s SER 2 Cb 0.00 0.87 0.21 0.00 0.10 0.00 0.00 66.02 67.20 1jxs s SER 2 CO 0.00 -0.38 0.69 1.17 0.98 0.00 0.00 173.24 175.70 1jxs n LYS 3 N 1.93 2.37 -2.61 4.02 4.81 -1.26 -4.10 118.16 123.32 1jxs n LYS 3 Ca -0.17 -4.54 -0.43 0.00 -0.87 0.00 0.00 58.31 52.30 1jxs n LYS 3 Cb 0.56 -2.33 -0.02 0.00 0.02 0.00 0.00 35.03 33.27 1jxs n LYS 3 CO 0.00 0.00 0.00 -1.25 1.17 0.00 0.00 177.40 177.32 1jxs s PRO 4 N -1.80 3.78 0.31 1.64 0.04 -1.26 -5.01 135.00 132.70 1jxs s PRO 4 Ca 0.30 0.65 -0.27 0.00 0.04 0.00 0.00 61.00 61.72 1jxs s PRO 4 Cb 0.01 -3.88 -0.10 0.00 0.04 0.00 0.00 34.50 30.57 1jxs s PRO 4 CO -0.10 -1.31 0.97 -1.25 0.04 0.00 0.00 177.00 175.36 1jxs s PRO 5 N 4.33 4.60 0.00 0.56 0.04 -1.26 -5.00 135.00 138.27 1jxs s PRO 5 Ca 0.48 1.44 0.00 0.00 0.04 0.00 0.00 61.00 62.96 1jxs s PRO 5 Cb -0.08 -2.92 0.00 0.00 0.04 0.00 0.00 34.50 31.54 1jxs s PRO 5 CO 0.29 0.27 0.00 0.66 0.04 0.00 0.00 177.00 178.26 1jxs n TYR 6 N 0.76 -0.99 -1.76 0.56 4.02 -1.26 -5.07 117.16 113.41 1jxs n TYR 6 Ca 0.01 0.00 -0.26 0.00 -0.01 0.00 0.00 57.90 57.64 1jxs n TYR 6 Cb 0.49 0.00 0.18 0.00 -0.02 0.00 0.00 39.34 39.99 1jxs n TYR 6 CO 0.00 0.00 0.00 0.45 -1.01 0.00 0.00 176.86 176.30 1jxs n SER 7 N -1.47 -0.02 0.07 7.72 2.88 -1.26 -4.88 113.62 116.65 1jxs n SER 7 Ca 0.00 -1.40 0.13 0.00 -1.33 0.00 0.00 58.87 56.27 1jxs n SER 7 Cb 0.00 -0.89 0.37 0.00 -0.75 0.00 0.00 64.21 62.94 1jxs n SER 7 CO 0.00 0.00 0.00 -1.22 -1.23 0.00 0.00 175.04 172.59 1jxs n TYR 8 N -3.65 0.59 0.95 0.66 4.01 -1.26 -3.10 117.16 115.36 1jxs n TYR 8 Ca 0.14 0.17 0.10 0.00 -0.16 0.00 0.00 57.90 58.16 1jxs n TYR 8 Cb 0.50 -0.73 -0.01 0.00 -0.31 0.00 0.00 39.34 38.79 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 -1.72 3.60 -0.10 -0.72 0.00 -1.26 -4.37 120.51 115.94 1jxs n ALA 9 Ca 0.05 -0.62 -0.11 0.00 0.00 0.00 0.00 53.44 52.75 1jxs n ALA 9 Cb 0.41 -0.75 -0.14 0.00 0.00 0.00 0.00 19.45 18.97 1jxs n ALA 9 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.50 178.54 1jxs n GLN 10 N -0.16 0.81 0.08 0.00 6.02 -1.21 -4.04 117.38 118.89 1jxs n GLN 10 Ca 0.08 0.03 0.05 0.00 -0.01 0.00 0.00 57.00 57.16 1jxs n GLN 10 Cb 0.44 -1.49 0.27 0.00 1.02 0.00 0.00 30.24 30.48 1jxs n GLN 10 CO 0.00 0.00 0.00 1.28 -1.01 0.00 0.00 177.06 177.33 1jxs n LEU 11 N -2.84 0.26 -0.12 1.08 4.77 -1.18 -1.78 117.00 117.18 1jxs n LEU 11 Ca -0.34 0.58 -0.21 0.00 -0.03 0.00 0.00 56.01 56.01 1jxs n LEU 11 Cb 1.08 -0.61 -0.10 0.00 -2.33 0.00 0.00 43.42 41.46 1jxs n LEU 11 CO 0.36 -0.67 -1.32 -0.38 -1.33 0.00 0.00 177.39 174.05 1jxs n ILE 12 N -1.84 1.39 0.15 -0.08 5.41 -1.26 -4.16 119.36 118.97 1jxs n ILE 12 Ca -0.01 -0.46 0.18 0.00 1.00 0.00 0.00 62.75 63.46 1jxs n ILE 12 Cb 0.08 -1.53 0.78 0.00 -0.71 0.00 0.00 39.64 38.25 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 -0.34 0.50 0.00 1.39 2.07 -1.49 -0.43 116.25 117.95 1jxs h VAL 13 Ca -0.58 0.00 -0.14 0.00 0.82 0.00 0.00 66.70 66.80 1jxs h VAL 13 Cb 1.73 0.78 -0.02 0.00 -1.52 0.00 0.00 31.29 32.26 1jxs h VAL 13 CO -0.20 0.00 -0.86 1.56 0.02 0.00 0.00 177.57 178.09 1jxs h GLN 14 N 0.00 0.00 0.03 1.57 4.20 -1.56 -3.15 115.11 116.20 1jxs h GLN 14 Ca 0.14 0.00 -0.05 0.00 0.06 0.00 0.00 58.65 58.80 1jxs h GLN 14 Cb 0.71 0.00 0.01 0.00 0.30 0.00 0.00 27.48 28.49 1jxs h GLN 14 CO -0.00 0.49 -0.21 0.00 -0.67 0.00 0.00 178.83 178.44 1jxs h ALA 15 N 1.41 -0.02 0.69 3.87 0.00 -1.24 -2.61 119.26 121.36 1jxs h ALA 15 Ca -0.06 -0.54 -0.03 0.00 0.00 0.00 0.00 54.91 54.28 1jxs h ALA 15 Cb 1.50 0.02 0.01 0.00 0.00 0.00 0.00 17.79 19.32 1jxs h ALA 15 CO 0.07 0.09 -0.33 0.82 0.00 0.00 0.00 179.25 179.89 1jxs h ILE 16 N -0.79 0.00 0.28 0.00 5.03 -1.63 -1.19 117.51 119.21 1jxs h ILE 16 Ca -0.04 -0.00 0.00 0.00 -0.12 0.00 0.00 64.86 64.70 1jxs h ILE 16 Cb 1.14 0.00 -0.04 0.00 -3.03 0.00 0.00 36.82 34.89 1jxs h ILE 16 CO 0.04 0.00 -0.52 0.71 -0.68 0.00 0.00 178.15 177.70 1jxs h THR 17 N -0.93 0.00 -1.04 -0.27 1.35 -1.72 0.23 112.91 110.53 1jxs h THR 17 Ca -0.09 0.00 0.30 0.00 -0.55 0.00 0.00 66.41 66.07 1jxs h THR 17 Cb 0.71 0.00 -0.04 0.00 -1.73 0.00 0.00 68.15 67.09 1jxs h THR 17 CO 0.16 0.00 0.86 -0.03 -0.25 0.00 0.00 175.52 176.26 1jxs h MET 18 N -0.85 0.00 -6.73 4.72 1.85 -1.50 -3.39 114.93 109.02 1jxs h MET 18 Ca -0.03 0.00 -0.50 0.00 -0.61 0.00 0.00 59.70 58.56 1jxs h MET 18 Cb 0.80 0.00 -0.01 0.00 0.43 0.00 0.00 31.60 32.82 1jxs h MET 18 CO -0.19 0.00 0.38 0.00 -0.40 0.00 0.00 176.91 176.70 1jxs s ALA 19 N -4.78 3.34 -1.75 0.39 0.00 0.07 -4.91 121.76 114.12 1jxs s ALA 19 Ca -0.04 0.67 0.00 0.00 0.00 0.00 0.00 51.96 52.59 1jxs s ALA 19 Cb 0.20 -3.24 0.00 0.00 0.00 0.00 0.00 23.12 20.08 1jxs s ALA 19 CO 0.70 0.10 0.85 -0.35 0.00 0.00 0.00 175.76 177.06 1jxs n PRO 20 N 1.62 0.97 -0.00 0.00 -0.04 -1.26 -3.05 135.00 133.24 1jxs n PRO 20 Ca -0.01 0.00 0.01 0.00 -0.04 0.00 0.00 63.50 63.45 1jxs n PRO 20 Cb 0.47 -1.12 -0.01 0.00 -0.04 0.00 0.00 33.50 32.80 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 -0.37 1.85 0.00 3.54 9.92 -1.26 -4.98 116.55 125.25 1jxs n ASP 21 Ca 0.00 -0.33 0.00 0.00 -0.53 0.00 0.00 54.79 53.93 1jxs n ASP 21 Cb 0.06 1.02 0.00 0.00 -0.64 0.00 0.00 41.12 41.56 1jxs n ASP 21 CO 0.00 0.00 0.00 1.17 0.13 0.00 0.00 177.20 178.50 1jxs n LYS 22 N -1.23 -0.48 -4.79 -1.24 4.81 -1.17 -4.95 118.16 109.10 1jxs n LYS 22 Ca 0.00 0.12 -0.26 0.00 -0.87 0.00 0.00 58.31 57.31 1jxs n LYS 22 Cb 0.03 -3.75 -0.16 0.00 0.02 0.00 0.00 35.03 31.16 1jxs n LYS 22 CO 0.00 0.00 0.00 -0.65 1.17 0.00 0.00 177.40 177.92 1jxs s GLN 23 N -0.75 1.70 -0.05 1.64 -0.21 -1.26 -2.95 119.66 117.78 1jxs s GLN 23 Ca 0.00 -0.58 -0.04 0.00 0.02 0.00 0.00 55.36 54.76 1jxs s GLN 23 Cb 0.00 -1.49 0.01 0.00 1.00 0.00 0.00 33.01 32.54 1jxs s GLN 23 CO 0.00 0.24 0.12 -0.51 -2.12 0.00 0.00 175.29 173.02 1jxs s LEU 24 N 0.04 1.50 0.79 2.90 2.01 -1.15 -4.92 118.68 119.84 1jxs s LEU 24 Ca -0.03 0.25 -0.12 0.00 0.01 0.00 0.00 54.13 54.24 1jxs s LEU 24 Cb -0.11 0.42 0.07 0.00 0.01 0.00 0.00 46.19 46.58 1jxs s LEU 24 CO 0.02 -0.05 1.15 -0.89 1.01 0.00 0.00 176.35 177.59 1jxs s THR 25 N 0.11 2.48 0.47 5.49 2.01 -1.26 -1.96 115.64 122.98 1jxs s THR 25 Ca -0.00 0.16 0.26 0.00 0.31 0.00 0.00 61.69 62.42 1jxs s THR 25 Cb -0.01 -3.11 0.46 0.00 0.01 0.00 0.00 72.50 69.85 1jxs s THR 25 CO -0.00 -0.20 1.81 0.25 -0.69 0.00 0.00 174.62 175.79 1jxs h LEU 26 N -1.01 0.22 -0.36 4.42 6.46 -1.90 0.61 115.31 123.75 1jxs h LEU 26 Ca -0.46 0.04 0.03 0.00 -0.12 0.00 0.00 57.88 57.36 1jxs h LEU 26 Cb 1.30 0.00 -0.03 0.00 -0.73 0.00 0.00 40.66 41.20 1jxs h LEU 26 CO 0.64 0.05 0.17 0.78 -0.62 0.00 0.00 178.44 179.46 1jxs h ASN 27 N 0.20 0.24 0.00 1.25 2.35 -1.91 -3.26 115.58 114.44 1jxs h ASN 27 Ca 0.54 0.02 0.00 0.00 -0.55 0.00 0.00 56.30 56.31 1jxs h ASN 27 Cb 1.73 -0.02 0.00 0.00 0.05 0.00 0.00 38.32 40.08 1jxs h ASN 27 CO -0.14 0.18 0.00 0.61 -1.65 0.00 0.00 177.43 176.43 1jxs n GLY 28 N -1.21 -0.40 0.33 2.83 0.00 0.21 0.27 105.19 107.22 1jxs n GLY 28 Ca 0.01 0.08 -0.07 0.00 0.00 0.00 0.00 46.02 46.04 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 0.24 0.00 -0.61 5.03 -1.73 0.56 117.51 121.00 1jxs h ILE 29 Ca 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 64.86 64.74 1jxs h ILE 29 Cb 0.00 0.24 0.00 0.00 -3.03 0.00 0.00 36.82 34.03 1jxs h ILE 29 CO 0.00 0.00 0.00 -1.22 -0.68 0.00 0.00 178.15 176.25 1jxs n TYR 30 N -5.42 0.00 0.14 1.37 4.02 0.76 -0.51 117.16 117.52 1jxs n TYR 30 Ca 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 57.90 57.92 1jxs n TYR 30 Cb 0.34 -0.44 0.07 0.00 -0.02 0.00 0.00 39.34 39.29 1jxs n TYR 30 CO 0.00 0.00 0.00 2.41 -1.01 0.00 0.00 176.86 178.26 1jxs n THR 31 N -2.17 0.75 -0.03 -0.72 -1.04 0.38 -1.19 114.28 110.27 1jxs n THR 31 Ca 0.00 0.19 0.07 0.00 -2.04 0.00 0.00 64.05 62.26 1jxs n THR 31 Cb 0.00 -1.14 -0.17 0.00 -1.82 0.00 0.00 70.33 67.20 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 -1.21 0.00 0.00 -1.42 -0.00 0.19 -4.19 115.22 108.60 1jxs n HIS 32 Ca 0.02 0.00 0.00 0.00 -0.00 0.00 0.00 57.72 57.74 1jxs n HIS 32 Cb 0.02 -0.61 0.00 0.00 -0.00 0.00 0.00 29.99 29.40 1jxs n HIS 32 CO 0.00 0.00 0.00 -0.89 -0.00 0.00 0.00 176.34 175.45 1jxs n ILE 33 N -2.36 0.00 -0.56 3.57 2.08 0.33 -2.26 119.36 120.16 1jxs n ILE 33 Ca -0.10 0.28 0.46 0.00 0.56 0.00 0.00 62.75 63.95 1jxs n ILE 33 Cb 0.69 -0.76 0.73 0.00 -0.75 0.00 0.00 39.64 39.56 1jxs n ILE 33 CO 0.00 0.00 0.00 0.71 0.56 0.00 0.00 176.55 177.82 1jxs h THR 34 N 0.00 0.04 0.01 1.39 1.35 -1.79 0.76 112.91 114.67 1jxs h THR 34 Ca 0.00 0.00 -0.00 0.00 -0.55 0.00 0.00 66.41 65.86 1jxs h THR 34 Cb 0.00 0.05 0.00 0.00 -1.73 0.00 0.00 68.15 66.47 1jxs h THR 34 CO 0.00 0.00 -0.00 0.11 -0.25 0.00 0.00 175.52 175.38 1jxs h LYS 35 N 0.00 -0.01 0.21 4.72 1.57 -1.73 -3.38 116.57 117.95 1jxs h LYS 35 Ca 0.80 0.00 -0.01 0.00 -1.87 0.00 0.00 60.65 59.57 1jxs h LYS 35 Cb 3.43 0.00 0.00 0.00 0.08 0.00 0.00 32.23 35.75 1jxs h LYS 35 CO -0.01 0.69 -0.10 -0.91 -0.57 0.00 0.00 179.45 178.55 1jxs h ASN 36 N -0.72 -0.23 -4.18 0.86 2.35 0.90 -3.45 115.58 111.11 1jxs h ASN 36 Ca -0.00 0.01 -0.48 0.00 -0.55 0.00 0.00 56.30 55.27 1jxs h ASN 36 Cb 0.70 0.06 0.13 0.00 0.05 0.00 0.00 38.32 39.26 1jxs h ASN 36 CO 0.00 -0.07 0.29 -0.31 -1.65 0.00 0.00 177.43 175.69 1jxs s TYR 37 N -2.72 2.55 -0.04 1.19 2.02 -0.11 -4.96 117.35 115.28 1jxs s TYR 37 Ca -0.04 1.20 -0.24 0.00 -0.37 0.00 0.00 57.07 57.61 1jxs s TYR 37 Cb 0.00 -3.15 -0.22 0.00 -0.40 0.00 0.00 41.96 38.20 1jxs s TYR 37 CO 0.12 -2.12 1.10 -1.00 -1.57 0.00 0.00 175.55 172.09 1jxs h PRO 38 N -1.34 0.15 -1.17 -1.71 0.13 -1.80 -3.41 132.00 122.85 1jxs h PRO 38 Ca -0.48 -0.13 -0.37 0.00 -0.87 0.00 0.00 66.00 64.14 1jxs h PRO 38 Cb 1.28 0.03 -0.26 0.00 0.13 0.00 0.00 31.00 32.18 1jxs h PRO 38 CO 0.57 0.81 -0.75 2.48 -0.23 0.00 0.00 178.00 180.88 1jxs n TYR 39 N -4.59 -2.17 0.04 1.56 4.11 -1.26 -4.95 117.16 109.90 1jxs n TYR 39 Ca -0.09 -2.47 -0.16 0.00 -0.00 0.00 0.00 57.90 55.18 1jxs n TYR 39 Cb 0.43 0.77 -0.06 0.00 -0.00 0.00 0.00 39.34 40.48 1jxs n TYR 39 CO 0.00 0.00 0.00 -0.92 -0.00 0.00 0.00 176.86 175.94 1jxs h TYR 40 N 4.46 0.82 -0.16 -3.48 3.20 -1.88 -3.12 116.97 116.81 1jxs h TYR 40 Ca 0.02 -0.42 -0.07 0.00 3.14 0.00 0.00 58.73 61.40 1jxs h TYR 40 Cb 0.98 -0.10 -0.01 0.00 1.54 0.00 0.00 36.73 39.13 1jxs h TYR 40 CO 0.18 1.24 -0.22 -0.09 -1.64 0.00 0.00 178.16 177.62 1jxs h ARG 41 N 0.35 0.29 -6.00 1.82 2.43 -1.93 -3.29 114.38 108.03 1jxs h ARG 41 Ca -0.08 -0.09 -0.57 0.00 -0.81 0.00 0.00 59.98 58.43 1jxs h ARG 41 Cb 1.55 -0.03 -0.06 0.00 -0.42 0.00 0.00 29.97 31.01 1jxs h ARG 41 CO 0.17 0.50 -0.00 0.99 -1.51 0.00 0.00 179.97 180.12 1jxs s THR 42 N -4.54 5.00 -0.31 0.20 2.01 -1.18 -3.64 115.64 113.19 1jxs s THR 42 Ca -0.05 1.26 0.00 0.00 0.31 0.00 0.00 61.69 63.20 1jxs s THR 42 Cb 0.15 -3.95 0.00 0.00 0.01 0.00 0.00 72.50 68.71 1jxs s THR 42 CO 0.75 0.35 0.00 0.00 -0.69 0.00 0.00 174.62 175.03 1jxs n ALA 43 N 3.24 -0.04 -2.70 7.40 0.00 -1.26 -4.88 120.51 122.27 1jxs n ALA 43 Ca -0.05 0.05 -0.05 0.00 0.00 0.00 0.00 53.44 53.39 1jxs n ALA 43 Cb 0.51 -0.67 0.05 0.00 0.00 0.00 0.00 19.45 19.34 1jxs n ALA 43 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.50 177.25 1jxs n ASP 44 N 0.43 -1.96 -1.21 0.00 8.00 -1.24 -4.99 116.55 115.58 1jxs n ASP 44 Ca -0.03 -1.93 0.04 0.00 0.71 0.00 0.00 54.79 53.58 1jxs n ASP 44 Cb 0.16 1.07 0.22 0.00 -0.02 0.00 0.00 41.12 42.55 1jxs n ASP 44 CO 0.00 0.00 0.00 1.17 -0.39 0.00 0.00 177.20 177.98 1jxs n LYS 45 N 2.13 3.03 -0.09 -1.24 4.81 -1.26 -4.18 118.16 121.36 1jxs n LYS 45 Ca 0.09 -1.74 -0.18 0.00 -0.87 0.00 0.00 58.31 55.61 1jxs n LYS 45 Cb 0.65 -1.84 -0.10 0.00 0.02 0.00 0.00 35.03 33.75 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 4.55 0.00 1.47 3.14 0.00 -1.92 -3.33 103.07 106.99 1jxs h GLY 46 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.33 1jxs h GLY 46 CO 0.24 0.00 0.26 0.11 0.00 0.00 0.00 176.54 177.15 1jxs h TRP 47 N -1.00 0.00 0.00 5.60 5.08 -1.94 -2.55 115.95 121.15 1jxs h TRP 47 Ca -0.23 0.00 0.00 0.00 1.08 0.00 0.00 58.89 59.74 1jxs h TRP 47 Cb 1.11 0.00 0.00 0.00 -3.00 0.00 0.00 29.16 27.27 1jxs h TRP 47 CO 0.09 0.00 0.00 1.04 -1.28 0.00 0.00 178.44 178.29 1jxs n GLN 48 N -2.97 0.00 0.26 0.12 6.02 -1.25 -2.06 117.38 117.50 1jxs n GLN 48 Ca -0.02 0.02 0.14 0.00 -0.01 0.00 0.00 57.00 57.14 1jxs n GLN 48 Cb 0.32 -0.53 0.66 0.00 1.02 0.00 0.00 30.24 31.70 1jxs n GLN 48 CO 0.00 0.00 0.00 -0.97 -1.01 0.00 0.00 177.06 175.08 1jxs h ASN 49 N 0.00 0.00 -0.59 1.08 -0.73 -1.81 -3.13 115.58 110.40 1jxs h ASN 49 Ca 0.00 0.00 0.12 0.00 1.87 0.00 0.00 56.30 58.29 1jxs h ASN 49 Cb 0.00 0.00 -0.11 0.00 0.27 0.00 0.00 38.32 38.48 1jxs h ASN 49 CO 0.00 0.11 -0.21 0.28 -0.37 0.00 0.00 177.43 177.24 1jxs h SER 50 N 0.00 -0.74 -0.54 1.15 0.02 -1.27 -1.14 113.55 111.03 1jxs h SER 50 Ca -0.00 0.19 0.10 0.00 -0.84 0.00 0.00 61.79 61.24 1jxs h SER 50 Cb 0.51 0.43 -0.11 0.00 0.14 0.00 0.00 62.40 63.38 1jxs h SER 50 CO 0.01 -0.24 -0.34 0.40 -1.14 0.00 0.00 176.83 175.53 1jxs h ILE 51 N -0.06 0.18 -1.00 3.27 1.08 -1.35 0.39 117.51 120.02 1jxs h ILE 51 Ca 0.27 0.00 0.23 0.00 -0.39 0.00 0.00 64.86 64.97 1jxs h ILE 51 Cb 0.48 0.18 -0.10 0.00 -3.07 0.00 0.00 36.82 34.32 1jxs h ILE 51 CO -0.63 0.00 0.63 -0.09 -0.69 0.00 0.00 178.15 177.37 1jxs h ARG 52 N -0.19 0.52 -0.73 2.37 2.43 -1.41 0.30 114.38 117.66 1jxs h ARG 52 Ca 0.21 -0.03 -0.02 0.00 -0.81 0.00 0.00 59.98 59.33 1jxs h ARG 52 Cb 0.55 -0.12 -0.03 0.00 -0.42 0.00 0.00 29.97 29.95 1jxs h ARG 52 CO -0.64 0.34 0.36 0.45 -1.51 0.00 0.00 179.97 178.97 1jxs h HIS 53 N 0.53 1.03 -0.33 2.20 3.86 0.02 -1.11 115.15 121.34 1jxs h HIS 53 Ca 0.57 -0.04 -0.01 0.00 -1.16 0.00 0.00 60.37 59.74 1jxs h HIS 53 Cb 1.23 -0.32 -0.01 0.00 1.06 0.00 0.00 27.41 29.37 1jxs h HIS 53 CO -0.00 0.75 0.01 0.09 0.86 0.00 0.00 177.93 179.63 1jxs n ASN 54 N -4.33 3.69 -0.01 2.45 3.02 0.98 -3.68 115.26 117.38 1jxs n ASN 54 Ca 0.07 -2.54 0.10 0.00 -0.03 0.00 0.00 54.58 52.18 1jxs n ASN 54 Cb 0.13 -0.61 -0.15 0.00 -0.61 0.00 0.00 39.78 38.54 1jxs n ASN 54 CO 0.00 0.00 0.00 0.18 -2.62 0.00 0.00 177.26 174.82 1jxs n LEU 55 N 0.33 0.17 -0.12 3.41 7.99 -0.42 -4.08 117.00 124.27 1jxs n LEU 55 Ca 0.16 -0.09 -0.24 0.00 -0.01 0.00 0.00 56.01 55.83 1jxs n LEU 55 Cb 0.80 0.00 -0.08 0.00 -0.11 0.00 0.00 43.42 44.03 1jxs n LEU 55 CO 0.19 0.04 -1.25 -1.54 -1.51 0.00 0.00 177.39 173.33 1jxs n SER 56 N -2.09 1.89 0.00 -1.43 3.41 -1.24 -4.62 113.62 109.54 1jxs n SER 56 Ca -0.02 0.33 0.00 0.00 -0.26 0.00 0.00 58.87 58.91 1jxs n SER 56 Cb 0.50 -0.77 0.00 0.00 -0.26 0.00 0.00 64.21 63.67 1jxs n SER 56 CO 0.00 0.00 0.00 -0.11 -0.16 0.00 0.00 175.04 174.77 1jxs n LEU 57 N -4.25 0.00 -4.55 1.04 7.94 -1.25 -3.23 117.00 112.69 1jxs n LEU 57 Ca -0.44 0.98 -0.28 0.00 -1.11 0.00 0.00 56.01 55.16 1jxs n LEU 57 Cb 0.79 -0.48 -0.05 0.00 0.53 0.00 0.00 43.42 44.21 1jxs n LEU 57 CO 0.07 -0.48 1.77 0.59 -1.11 0.00 0.00 177.39 178.23 1jxs n ASN 58 N -2.55 2.08 0.00 1.96 3.02 -1.26 -4.72 115.26 113.79 1jxs n ASN 58 Ca 0.00 -0.82 0.13 0.00 -0.03 0.00 0.00 54.58 53.86 1jxs n ASN 58 Cb 0.00 -1.59 0.73 0.00 -0.61 0.00 0.00 39.78 38.30 1jxs n ASN 58 CO 0.00 0.00 0.00 0.54 -2.62 0.00 0.00 177.26 175.18 1jxs n ARG 59 N 8.90 0.55 -0.17 3.52 1.74 -1.20 -3.37 116.66 126.63 1jxs n ARG 59 Ca 0.41 0.02 0.19 0.00 -0.77 0.00 0.00 57.85 57.70 1jxs n ARG 59 Cb 0.50 -1.50 0.55 0.00 -1.02 0.00 0.00 32.46 30.99 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 -1.23 -1.55 0.05 -1.90 -3.27 116.97 109.48 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 0.13 1.34 -0.06 -1.05 0.00 0.00 178.16 178.52 1jxs s PHE 61 N -5.32 2.39 -1.17 4.88 0.08 -1.22 -3.01 117.98 114.61 1jxs s PHE 61 Ca -0.07 -0.52 -0.21 0.00 0.12 0.00 0.00 56.93 56.25 1jxs s PHE 61 Cb 0.21 -4.59 0.02 0.00 -0.57 0.00 0.00 43.02 38.09 1jxs s PHE 61 CO 0.77 -1.94 1.74 0.96 -0.10 0.00 0.00 175.22 176.65 1jxs s ILE 62 N 5.83 3.88 0.81 0.64 -4.36 0.39 -4.62 121.20 123.76 1jxs s ILE 62 Ca 0.48 -1.26 -0.08 0.00 -0.26 0.00 0.00 60.65 59.53 1jxs s ILE 62 Cb -0.02 -4.90 0.14 0.00 1.25 0.00 0.00 42.46 38.92 1jxs s ILE 62 CO -0.05 -1.67 1.12 -1.59 0.24 0.00 0.00 174.94 173.00 1jxs s LYS 63 N 5.19 1.44 0.14 0.37 -2.85 -1.25 -3.45 119.74 119.34 1jxs s LYS 63 Ca 0.57 -0.60 0.10 0.00 -1.00 0.00 0.00 55.97 55.04 1jxs s LYS 63 Cb 0.01 -2.10 -0.04 0.00 -2.06 0.00 0.00 37.83 33.63 1jxs s LYS 63 CO 0.04 -1.75 -0.21 0.14 0.10 0.00 0.00 175.35 173.68 1jxs s VAL 64 N -3.45 2.64 0.97 1.79 -7.23 -1.03 -4.95 120.40 109.15 1jxs s VAL 64 Ca 0.67 -1.68 -0.15 0.00 -1.81 0.00 0.00 61.98 59.01 1jxs s VAL 64 Cb -0.06 -2.22 0.19 0.00 0.56 0.00 0.00 36.38 34.84 1jxs s VAL 64 CO 0.48 0.04 1.24 -2.16 -0.31 0.00 0.00 175.10 174.39 1jxs s PRO 65 N -2.28 0.58 0.16 4.82 0.04 -1.25 -4.09 135.00 132.97 1jxs s PRO 65 Ca 0.18 -0.18 0.00 0.00 0.04 0.00 0.00 61.00 61.04 1jxs s PRO 65 Cb -0.10 -1.82 0.00 0.00 0.04 0.00 0.00 34.50 32.62 1jxs s PRO 65 CO 0.09 -2.49 0.00 -2.13 0.04 0.00 0.00 177.00 172.52 1jxs n ARG 66 N -3.87 0.00 -3.52 4.56 0.63 -1.25 -4.64 116.66 108.56 1jxs n ARG 66 Ca 0.13 0.00 -0.20 0.00 -0.92 0.00 0.00 57.85 56.86 1jxs n ARG 66 Cb 0.60 0.00 0.08 0.00 0.45 0.00 0.00 32.46 33.59 1jxs n ARG 66 CO 0.00 0.00 0.00 0.43 -2.51 0.00 0.00 177.63 175.55 1jxs n SER 67 N -3.00 -3.46 -3.17 6.15 7.64 -1.26 -3.61 113.62 112.91 1jxs n SER 67 Ca 0.00 -0.62 -0.23 0.00 1.01 0.00 0.00 58.87 59.03 1jxs n SER 67 Cb 0.00 -4.97 0.02 0.00 -1.01 0.00 0.00 64.21 58.26 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 -4.45 -2.17 0.13 1.43 6.02 -1.26 -4.93 117.38 112.16 1jxs n GLN 68 Ca -0.18 1.79 0.00 0.00 -0.01 0.00 0.00 57.00 58.60 1jxs n GLN 68 Cb 0.63 -3.91 0.00 0.00 1.02 0.00 0.00 30.24 27.98 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 -0.24 0.00 -3.47 -1.09 -0.58 -1.24 -5.10 120.64 108.93 1jxs n GLU 69 Ca 0.02 0.00 -0.37 0.00 -0.42 0.00 0.00 57.16 56.38 1jxs n GLU 69 Cb 0.57 0.00 -0.06 0.00 -0.57 0.00 0.00 31.44 31.38 1jxs n GLU 69 CO 0.00 0.00 0.00 -1.21 -0.48 0.00 0.00 177.13 175.44 1jxs s GLU 70 N -2.00 4.12 -0.01 3.49 2.02 -1.26 -4.98 118.70 120.08 1jxs s GLU 70 Ca 0.00 0.32 -0.19 0.00 0.02 0.00 0.00 54.97 55.11 1jxs s GLU 70 Cb 0.00 -3.34 -0.33 0.00 0.10 0.00 0.00 34.13 30.56 1jxs s GLU 70 CO 0.00 0.41 0.95 -1.00 0.02 0.00 0.00 175.26 175.64 1jxs h PRO 71 N 5.88 0.41 0.00 0.39 0.13 -2.01 -3.45 132.00 133.35 1jxs h PRO 71 Ca -0.46 -0.69 0.00 0.00 -0.87 0.00 0.00 66.00 63.99 1jxs h PRO 71 Cb 1.19 0.25 0.00 0.00 0.13 0.00 0.00 31.00 32.58 1jxs h PRO 71 CO 0.70 1.32 0.00 0.41 -0.23 0.00 0.00 178.00 180.20 1jxs n GLY 72 N 1.66 0.72 3.61 1.56 0.00 -1.26 -4.90 105.19 106.58 1jxs n GLY 72 Ca -0.15 0.00 -0.47 0.00 0.00 0.00 0.00 46.02 45.40 1jxs n GLY 72 CO 0.00 0.00 0.00 0.58 0.00 0.00 0.00 173.32 173.90 1jxs n LYS 73 N 0.00 1.49 0.00 1.61 2.85 -1.26 -4.73 118.16 118.12 1jxs n LYS 73 Ca 0.00 0.53 0.00 0.00 -1.05 0.00 0.00 58.31 57.79 1jxs n LYS 73 Cb 0.00 -2.10 0.00 0.00 -0.65 0.00 0.00 35.03 32.28 1jxs n LYS 73 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 177.40 177.76 1jxs n GLY 74 N 2.13 0.03 2.76 2.58 0.00 -1.26 -4.75 105.19 106.68 1jxs n GLY 74 Ca 0.14 -0.10 -0.25 0.00 0.00 0.00 0.00 46.02 45.81 1jxs n GLY 74 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1jxs n SER 75 N -1.77 3.96 -4.79 1.61 3.41 -1.26 -3.88 113.62 110.90 1jxs n SER 75 Ca 0.00 -3.57 -0.38 0.00 -0.26 0.00 0.00 58.87 54.66 1jxs n SER 75 Cb 0.00 -0.55 -0.06 0.00 -0.26 0.00 0.00 64.21 63.34 1jxs n SER 75 CO 0.00 0.00 0.00 0.12 -0.16 0.00 0.00 175.04 175.00 1jxs s PHE 76 N -3.34 3.62 -0.42 7.33 2.19 -1.26 -3.81 117.98 122.28 1jxs s PHE 76 Ca 0.47 0.86 -0.10 0.00 0.33 0.00 0.00 56.93 58.49 1jxs s PHE 76 Cb 0.32 -2.33 0.08 0.00 -1.31 0.00 0.00 43.02 39.77 1jxs s PHE 76 CO -0.13 0.46 0.27 -1.58 1.83 0.00 0.00 175.22 176.07 1jxs s TRP 77 N -0.38 3.34 0.30 10.12 0.52 -0.83 -2.46 118.94 129.55 1jxs s TRP 77 Ca 0.22 -1.50 0.08 0.00 0.02 0.00 0.00 56.10 54.92 1jxs s TRP 77 Cb -0.15 -2.99 -0.04 0.00 -1.15 0.00 0.00 33.47 29.14 1jxs s TRP 77 CO 0.10 -0.85 0.12 -0.98 0.02 0.00 0.00 176.95 175.36 1jxs s ARG 78 N 1.44 2.47 -0.01 4.98 1.70 -1.22 -2.95 118.95 125.36 1jxs s ARG 78 Ca 0.03 -1.40 -0.01 0.00 -0.47 0.00 0.00 55.73 53.87 1jxs s ARG 78 Cb -0.23 -2.26 -0.04 0.00 -0.57 0.00 0.00 34.95 31.85 1jxs s ARG 78 CO 0.02 0.23 0.13 -1.50 -1.08 0.00 0.00 175.30 173.10 1jxs s ILE 79 N -2.34 5.04 0.94 4.99 1.10 -1.15 0.15 121.20 129.93 1jxs s ILE 79 Ca 0.35 -0.29 -0.15 0.00 -0.51 0.00 0.00 60.65 60.05 1jxs s ILE 79 Cb -0.05 -3.33 0.17 0.00 0.15 0.00 0.00 42.46 39.40 1jxs s ILE 79 CO 0.22 0.34 1.23 -1.81 -2.11 0.00 0.00 174.94 172.82 1jxs s ASP 80 N -1.82 3.30 0.00 4.50 1.11 -1.16 -4.86 116.67 117.74 1jxs s ASP 80 Ca 0.25 0.56 0.23 0.00 0.18 0.00 0.00 52.55 53.77 1jxs s ASP 80 Cb -0.12 -0.84 1.01 0.00 1.07 0.00 0.00 42.92 44.04 1jxs s ASP 80 CO 0.16 -2.64 1.74 -0.81 1.18 0.00 0.00 175.17 174.80 1jxs n PRO 81 N -3.76 0.05 -2.61 8.23 -0.04 -1.26 -3.35 135.00 132.25 1jxs n PRO 81 Ca 0.12 0.10 -0.13 0.00 -0.04 0.00 0.00 63.50 63.54 1jxs n PRO 81 Cb 0.60 -1.50 0.02 0.00 -0.04 0.00 0.00 33.50 32.58 1jxs n PRO 81 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1jxs n ALA 82 N -1.47 3.82 0.00 0.55 0.00 -1.26 -4.83 120.51 117.32 1jxs n ALA 82 Ca 0.06 -3.42 0.00 0.00 0.00 0.00 0.00 53.44 50.08 1jxs n ALA 82 Cb 0.26 -0.83 0.00 0.00 0.00 0.00 0.00 19.45 18.88 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 -0.19 -0.00 0.00 0.00 7.64 -1.21 -4.87 113.62 114.98 1jxs n SER 83 Ca 0.17 0.00 0.00 0.00 1.01 0.00 0.00 58.87 60.05 1jxs n SER 83 Cb 0.78 0.07 0.00 0.00 -1.01 0.00 0.00 64.21 64.05 1jxs n SER 83 CO 0.00 0.00 0.00 1.21 -3.01 0.00 0.00 175.04 173.24 1jxs n GLU 84 N -2.51 0.00 -0.37 1.43 2.13 -1.25 -0.18 120.64 119.90 1jxs n GLU 84 Ca 0.00 0.75 0.32 0.00 0.66 0.00 0.00 57.16 58.89 1jxs n GLU 84 Cb 0.00 -1.43 0.49 0.00 0.27 0.00 0.00 31.44 30.77 1jxs n GLU 84 CO 0.00 0.00 0.00 -1.13 -0.41 0.00 0.00 177.13 175.59 1jxs n SER 85 N -2.39 0.00 -0.01 4.31 3.41 -1.26 -0.19 113.62 117.49 1jxs n SER 85 Ca 0.00 0.67 -0.01 0.00 -0.26 0.00 0.00 58.87 59.27 1jxs n SER 85 Cb 0.00 -0.30 -0.01 0.00 -0.26 0.00 0.00 64.21 63.65 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 -0.08 -0.62 4.33 1.63 -0.90 -3.33 116.57 117.60 1jxs h LYS 86 Ca 0.56 0.01 -0.02 0.00 -0.85 0.00 0.00 60.65 60.35 1jxs h LYS 86 Cb 2.59 0.02 -0.03 0.00 -0.60 0.00 0.00 32.23 34.21 1jxs h LYS 86 CO -0.01 -0.05 0.32 1.37 -3.45 0.00 0.00 179.45 177.63 1jxs h LEU 87 N -1.02 0.79 -1.78 5.20 -0.00 0.12 -1.48 115.31 117.13 1jxs h LEU 87 Ca -0.01 -0.11 0.10 0.00 -0.00 0.00 0.00 57.88 57.86 1jxs h LEU 87 Cb 0.06 -0.20 -0.01 0.00 -0.00 0.00 0.00 40.66 40.51 1jxs h LEU 87 CO 0.01 0.68 0.53 0.16 -0.00 0.00 0.00 178.44 179.82 1jxs h ILE 88 N 0.85 0.21 0.01 0.15 -2.65 -1.33 0.72 117.51 115.47 1jxs h ILE 88 Ca 0.22 0.00 -0.27 0.00 1.03 0.00 0.00 64.86 65.84 1jxs h ILE 88 Cb 0.08 0.55 0.02 0.00 -2.05 0.00 0.00 36.82 35.42 1jxs h ILE 88 CO -0.03 0.00 -1.06 -0.08 0.03 0.00 0.00 178.15 177.01 1jxs h GLU 89 N 0.00 0.69 -0.00 0.16 4.22 -1.37 -2.58 114.58 115.69 1jxs h GLU 89 Ca 0.16 -0.75 0.00 0.00 0.08 0.00 0.00 59.36 58.85 1jxs h GLU 89 Cb 1.22 0.22 0.00 0.00 0.50 0.00 0.00 28.75 30.68 1jxs h GLU 89 CO -0.00 1.33 -0.17 0.94 -2.18 0.00 0.00 179.01 178.92 1jxs n GLN 90 N -3.84 0.69 -0.02 1.92 -0.06 0.22 -3.70 117.38 112.58 1jxs n GLN 90 Ca -0.11 -0.30 -0.02 0.00 -2.00 0.00 0.00 57.00 54.57 1jxs n GLN 90 Cb 0.89 -1.49 -0.01 0.00 -4.06 0.00 0.00 30.24 25.57 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 -0.89 0.19 -0.01 1.69 0.00 0.81 -4.40 120.51 117.90 1jxs n ALA 91 Ca 0.13 -0.34 0.23 0.00 0.00 0.00 0.00 53.44 53.47 1jxs n ALA 91 Cb 0.30 0.01 0.67 0.00 0.00 0.00 0.00 19.45 20.44 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 -0.25 0.00 -2.05 0.00 0.04 -1.66 -3.03 116.94 109.98 1jxs h PHE 92 Ca 0.00 0.00 -0.76 0.00 2.80 0.00 0.00 57.97 60.01 1jxs h PHE 92 Cb 0.21 0.00 -0.19 0.00 2.20 0.00 0.00 35.95 38.18 1jxs h PHE 92 CO -0.09 0.00 1.49 0.54 -0.60 0.00 0.00 178.31 179.65 1jxs n ARG 93 N -3.61 3.58 -1.78 1.51 5.12 -1.24 -5.00 116.66 115.23 1jxs n ARG 93 Ca 0.12 -3.84 -0.41 0.00 -1.93 0.00 0.00 57.85 51.79 1jxs n ARG 93 Cb 0.88 -2.91 -0.00 0.00 -1.16 0.00 0.00 32.46 29.27 1jxs n ARG 93 CO 0.00 0.00 0.00 -1.59 -1.93 0.00 0.00 177.63 174.11 1jxs s LYS 94 N 0.49 4.10 0.76 5.56 0.00 -1.15 -4.92 119.74 124.59 1jxs s LYS 94 Ca 0.40 2.60 -0.07 0.00 0.00 0.00 0.00 55.97 58.89 1jxs s LYS 94 Cb 0.02 -2.97 0.11 0.00 0.00 0.00 0.00 37.83 34.98 1jxs s LYS 94 CO 0.00 -0.58 1.07 -0.98 0.00 0.00 0.00 175.35 174.87 1jxs s ARG 95 N -1.74 1.72 -0.32 1.78 1.70 -1.26 -5.06 118.95 115.76 1jxs s ARG 95 Ca 0.55 -0.53 -0.04 0.00 -0.47 0.00 0.00 55.73 55.24 1jxs s ARG 95 Cb -0.47 -2.15 0.05 0.00 -0.57 0.00 0.00 34.95 31.81 1jxs s ARG 95 CO 0.60 -1.54 0.06 1.03 -1.08 0.00 0.00 175.30 174.36 1jxs s ARG 96 N -5.35 2.52 -0.10 3.89 0.52 -1.26 -4.97 118.95 114.19 1jxs s ARG 96 Ca 0.65 -1.23 -0.26 0.00 -0.52 0.00 0.00 55.73 54.37 1jxs s ARG 96 Cb -0.08 -3.33 -0.22 0.00 0.52 0.00 0.00 34.95 31.84 1jxs s ARG 96 CO 0.46 -0.65 0.85 -1.00 0.02 0.00 0.00 175.30 174.98 1jxs h PRO 97 N 8.11 -0.02 0.00 3.54 0.13 -2.03 -3.56 132.00 138.17 1jxs h PRO 97 Ca -0.22 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.91 1jxs h PRO 97 Cb 1.07 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.21 1jxs h PRO 97 CO 0.57 0.76 0.00 -2.13 -0.23 0.00 0.00 178.00 176.97