#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 -0.76 -0.68 -2.24 0.01 -1.26 -5.06 113.70 103.70 1jxs s SER 2 Ca 0.00 1.31 -0.13 0.00 1.31 0.00 0.00 55.95 58.45 1jxs s SER 2 Cb 0.00 1.24 -0.20 0.00 0.21 0.00 0.00 66.02 67.27 1jxs s SER 2 CO 0.00 -0.22 1.63 1.17 0.41 0.00 0.00 173.24 176.23 1jxs n LYS 3 N 3.75 0.00 -2.82 12.44 0.00 -1.26 -4.80 118.16 125.47 1jxs n LYS 3 Ca -0.18 0.00 -0.42 0.00 0.00 0.00 0.00 58.31 57.71 1jxs n LYS 3 Cb 0.57 -0.83 -0.03 0.00 0.00 0.00 0.00 35.03 34.74 1jxs n LYS 3 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 177.40 176.15 1jxs s PRO 4 N 5.37 4.33 0.14 1.64 0.04 -1.26 -5.00 135.00 140.25 1jxs s PRO 4 Ca 0.91 1.14 -0.30 0.00 0.04 0.00 0.00 61.00 62.79 1jxs s PRO 4 Cb -0.70 -3.57 -0.07 0.00 0.04 0.00 0.00 34.50 30.20 1jxs s PRO 4 CO 0.37 -0.34 1.19 -1.25 0.04 0.00 0.00 177.00 177.00 1jxs s PRO 5 N 2.17 4.48 0.00 0.56 0.04 -1.26 -5.04 135.00 135.96 1jxs s PRO 5 Ca 0.41 1.81 0.00 0.00 0.04 0.00 0.00 61.00 63.27 1jxs s PRO 5 Cb -0.17 -3.29 0.00 0.00 0.04 0.00 0.00 34.50 31.09 1jxs s PRO 5 CO 0.13 -0.13 0.00 0.98 0.04 0.00 0.00 177.00 178.02 1jxs n TYR 6 N 3.04 -0.09 -2.74 0.56 4.19 -1.26 -5.09 117.16 115.76 1jxs n TYR 6 Ca 0.06 0.00 -0.35 0.00 3.31 0.00 0.00 57.90 60.92 1jxs n TYR 6 Cb 0.45 0.00 -0.06 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 0.12 6.99 0.19 2.98 0.01 -1.26 -4.94 113.70 117.79 1jxs s SER 7 Ca 0.00 1.81 -0.01 0.00 1.31 0.00 0.00 55.95 59.05 1jxs s SER 7 Cb 0.00 -2.56 0.09 0.00 0.21 0.00 0.00 66.02 63.76 1jxs s SER 7 CO 0.00 -0.32 1.47 1.88 0.41 0.00 0.00 173.24 176.68 1jxs h TYR 8 N 2.37 0.57 0.00 2.43 0.05 -1.98 -2.12 116.97 118.29 1jxs h TYR 8 Ca -0.48 -0.23 0.00 0.00 0.05 0.00 0.00 58.73 58.07 1jxs h TYR 8 Cb 1.19 -0.09 0.00 0.00 1.01 0.00 0.00 36.73 38.84 1jxs h TYR 8 CO 0.61 0.97 0.00 0.00 -1.05 0.00 0.00 178.16 178.69 1jxs n ALA 9 N -2.51 2.44 -0.13 3.88 0.00 -1.26 -3.26 120.51 119.66 1jxs n ALA 9 Ca -0.04 -0.16 -0.18 0.00 0.00 0.00 0.00 53.44 53.06 1jxs n ALA 9 Cb 0.67 -1.42 -0.12 0.00 0.00 0.00 0.00 19.45 18.58 1jxs n ALA 9 CO 0.00 0.00 0.00 0.94 0.00 0.00 0.00 177.50 178.44 1jxs n GLN 10 N -1.06 0.63 0.02 0.00 7.27 -0.84 -4.06 117.38 119.35 1jxs n GLN 10 Ca 0.18 0.15 0.01 0.00 0.07 0.00 0.00 57.00 57.42 1jxs n GLN 10 Cb 0.11 -1.51 0.08 0.00 2.41 0.00 0.00 30.24 31.33 1jxs n GLN 10 CO 0.00 0.00 0.00 1.28 0.07 0.00 0.00 177.06 178.41 1jxs n LEU 11 N -3.30 0.07 -0.08 1.69 4.77 -0.92 -1.41 117.00 117.82 1jxs n LEU 11 Ca -0.46 0.52 -0.23 0.00 -0.03 0.00 0.00 56.01 55.81 1jxs n LEU 11 Cb 0.97 -0.52 -0.12 0.00 -2.33 0.00 0.00 43.42 41.42 1jxs n LEU 11 CO 0.24 -0.54 -0.93 -0.38 -1.33 0.00 0.00 177.39 174.45 1jxs n ILE 12 N -1.58 1.60 0.05 -0.08 5.41 -1.26 -3.62 119.36 119.89 1jxs n ILE 12 Ca -0.00 -0.38 -0.05 0.00 1.00 0.00 0.00 62.75 63.32 1jxs n ILE 12 Cb 0.03 -1.81 -0.03 0.00 -0.71 0.00 0.00 39.64 37.11 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 -0.51 0.00 0.00 1.39 2.07 -1.38 0.79 116.25 118.62 1jxs h VAL 13 Ca -0.48 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.04 1jxs h VAL 13 Cb 1.69 0.00 0.00 0.00 -1.52 0.00 0.00 31.29 31.46 1jxs h VAL 13 CO -0.14 0.00 0.10 0.00 0.02 0.00 0.00 177.57 177.55 1jxs n GLN 14 N -3.29 0.06 0.05 1.57 10.64 -0.96 -1.00 117.38 124.45 1jxs n GLN 14 Ca -0.03 0.52 -0.15 0.00 -1.83 0.00 0.00 57.00 55.51 1jxs n GLN 14 Cb 0.13 -1.81 -0.14 0.00 -0.86 0.00 0.00 30.24 27.55 1jxs n GLN 14 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.06 175.23 1jxs h ALA 15 N 1.68 0.36 0.00 2.61 0.00 -0.97 -3.21 119.26 119.73 1jxs h ALA 15 Ca 0.00 -1.17 -0.15 0.00 0.00 0.00 0.00 54.91 53.60 1jxs h ALA 15 Cb 0.20 0.31 -0.02 0.00 0.00 0.00 0.00 17.79 18.28 1jxs h ALA 15 CO 0.00 1.22 -1.07 -0.89 0.00 0.00 0.00 179.25 178.51 1jxs n ILE 16 N -3.39 1.49 0.27 0.00 5.41 -0.17 -1.51 119.36 121.46 1jxs n ILE 16 Ca -0.16 0.05 0.16 0.00 1.00 0.00 0.00 62.75 63.79 1jxs n ILE 16 Cb 1.04 -2.18 0.75 0.00 -0.71 0.00 0.00 39.64 38.53 1jxs n ILE 16 CO 0.00 0.00 0.00 0.74 0.00 0.00 0.00 176.55 177.29 1jxs h THR 17 N -1.00 0.09 0.00 1.39 2.02 -1.37 -0.51 112.91 113.54 1jxs h THR 17 Ca -0.22 0.00 -0.38 0.00 0.77 0.00 0.00 66.41 66.57 1jxs h THR 17 Cb 1.00 0.61 -0.07 0.00 -1.74 0.00 0.00 68.15 67.96 1jxs h THR 17 CO -0.14 0.00 -2.44 0.80 0.37 0.00 0.00 175.52 174.11 1jxs n MET 18 N -3.07 0.66 -1.61 6.66 0.00 -1.21 -4.96 117.12 113.59 1jxs n MET 18 Ca 0.01 0.12 -0.42 0.00 -0.00 0.00 0.00 57.70 57.40 1jxs n MET 18 Cb 0.49 -1.53 0.01 0.00 0.00 0.00 0.00 33.22 32.19 1jxs n MET 18 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 175.97 175.97 1jxs n ALA 19 N -3.13 0.22 -1.80 -5.12 0.00 -0.20 -4.80 120.51 105.68 1jxs n ALA 19 Ca -0.42 0.26 -0.42 0.00 0.00 0.00 0.00 53.44 52.86 1jxs n ALA 19 Cb 1.03 -2.09 -0.01 0.00 0.00 0.00 0.00 19.45 18.39 1jxs n ALA 19 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.50 177.15 1jxs n PRO 20 N 0.26 2.72 0.00 0.00 -0.04 -1.26 -3.06 135.00 133.62 1jxs n PRO 20 Ca 0.09 -2.61 0.00 0.00 -0.04 0.00 0.00 63.50 60.94 1jxs n PRO 20 Cb 0.38 -3.29 0.00 0.00 -0.04 0.00 0.00 33.50 30.55 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 6.81 0.00 -0.47 3.54 8.00 -1.26 -4.91 116.55 128.25 1jxs n ASP 21 Ca 0.51 0.00 -0.06 0.00 0.71 0.00 0.00 54.79 55.95 1jxs n ASP 21 Cb 0.40 0.00 -0.03 0.00 -0.02 0.00 0.00 41.12 41.48 1jxs n ASP 21 CO 0.00 0.00 0.00 1.17 -0.39 0.00 0.00 177.20 177.98 1jxs n LYS 22 N 0.00 -0.61 -4.19 -1.24 4.81 -1.17 -4.99 118.16 110.77 1jxs n LYS 22 Ca 0.00 0.64 -0.28 0.00 -0.87 0.00 0.00 58.31 57.80 1jxs n LYS 22 Cb 0.00 -4.42 -0.17 0.00 0.02 0.00 0.00 35.03 30.47 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 -2.22 1.97 -0.07 1.64 -0.21 -1.26 -2.48 119.66 117.02 1jxs s GLN 23 Ca 0.00 -0.45 -0.12 0.00 0.02 0.00 0.00 55.36 54.81 1jxs s GLN 23 Cb 0.00 -1.80 0.03 0.00 1.00 0.00 0.00 33.01 32.24 1jxs s GLN 23 CO 0.00 -0.16 0.29 -1.17 -2.12 0.00 0.00 175.29 172.14 1jxs s LEU 24 N 1.29 0.90 0.75 2.90 1.98 -1.14 -4.96 118.68 120.39 1jxs s LEU 24 Ca -0.01 0.38 -0.10 0.00 -2.89 0.00 0.00 54.13 51.51 1jxs s LEU 24 Cb -0.14 1.09 0.06 0.00 0.66 0.00 0.00 46.19 47.86 1jxs s LEU 24 CO -0.05 -0.24 1.10 0.42 -1.89 0.00 0.00 176.35 175.69 1jxs s THR 25 N -0.44 2.46 -0.09 3.68 -4.23 -1.26 -1.77 115.64 113.99 1jxs s THR 25 Ca -0.06 0.00 0.30 0.00 -1.18 0.00 0.00 61.69 60.76 1jxs s THR 25 Cb -0.04 -3.12 0.33 0.00 1.34 0.00 0.00 72.50 71.02 1jxs s THR 25 CO 0.02 -0.14 1.89 0.17 -0.54 0.00 0.00 174.62 176.02 1jxs h LEU 26 N -0.79 0.00 0.00 4.79 8.10 -1.89 -0.60 115.31 124.92 1jxs h LEU 26 Ca -0.45 0.00 0.00 0.00 0.11 0.00 0.00 57.88 57.54 1jxs h LEU 26 Cb 1.31 0.00 0.00 0.00 -0.44 0.00 0.00 40.66 41.53 1jxs h LEU 26 CO 0.64 0.00 -0.30 0.78 -4.11 0.00 0.00 178.44 175.44 1jxs h ASN 27 N 0.00 0.00 -0.70 0.17 4.21 -1.92 -3.29 115.58 114.05 1jxs h ASN 27 Ca 0.00 -0.03 0.02 0.00 1.21 0.00 0.00 56.30 57.50 1jxs h ASN 27 Cb 0.36 0.00 -0.04 0.00 -1.12 0.00 0.00 38.32 37.52 1jxs h ASN 27 CO 0.00 0.02 0.45 1.23 -1.29 0.00 0.00 177.43 177.83 1jxs h GLY 28 N 4.18 1.00 -0.46 2.83 0.00 -1.44 0.23 103.07 109.40 1jxs h GLY 28 Ca 0.00 -0.34 0.34 0.00 0.00 0.00 0.00 47.33 47.33 1jxs h GLY 28 CO 0.00 0.31 0.83 -2.22 0.00 0.00 0.00 176.54 175.45 1jxs h ILE 29 N 0.89 0.39 0.16 2.60 1.08 -1.68 0.17 117.51 121.13 1jxs h ILE 29 Ca 0.27 -0.05 -0.01 0.00 -0.39 0.00 0.00 64.86 64.69 1jxs h ILE 29 Cb -0.03 0.25 0.00 0.00 -3.07 0.00 0.00 36.82 33.97 1jxs h ILE 29 CO -0.09 0.02 -0.08 1.88 -0.69 0.00 0.00 178.15 179.20 1jxs h TYR 30 N 0.13 -0.20 0.00 1.37 0.05 -1.16 -1.68 116.97 115.48 1jxs h TYR 30 Ca 0.62 -0.00 0.00 0.00 0.05 0.00 0.00 58.73 59.39 1jxs h TYR 30 Cb 2.14 0.07 0.00 0.00 1.01 0.00 0.00 36.73 39.95 1jxs h TYR 30 CO -0.00 0.09 0.00 2.41 -1.05 0.00 0.00 178.16 179.61 1jxs n THR 31 N -5.06 0.00 -0.10 -2.88 -1.04 0.49 -2.42 114.28 103.27 1jxs n THR 31 Ca -0.09 0.00 -0.16 0.00 -2.04 0.00 0.00 64.05 61.76 1jxs n THR 31 Cb 0.21 -0.53 -0.05 0.00 -1.82 0.00 0.00 70.33 68.14 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 -0.32 -1.42 -0.00 -0.54 -4.10 115.22 107.99 1jxs n HIS 32 Ca 0.12 0.00 -0.04 0.00 -0.00 0.00 0.00 57.72 57.80 1jxs n HIS 32 Cb 0.05 -0.64 0.08 0.00 -0.00 0.00 0.00 29.99 29.48 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 -0.91 1.23 -0.95 3.57 -0.00 -1.35 -2.48 117.51 116.63 1jxs h ILE 33 Ca -0.27 -0.45 -0.00 0.00 -0.00 0.00 0.00 64.86 64.14 1jxs h ILE 33 Cb 1.18 -0.01 -0.05 0.00 -0.00 0.00 0.00 36.82 37.94 1jxs h ILE 33 CO -0.16 0.23 0.58 0.71 -0.00 0.00 0.00 178.15 179.51 1jxs h THR 34 N 1.17 1.26 -0.59 2.19 1.35 -1.71 0.43 112.91 117.01 1jxs h THR 34 Ca 0.31 -0.54 -0.03 0.00 -0.55 0.00 0.00 66.41 65.60 1jxs h THR 34 Cb -0.10 -0.09 -0.03 0.00 -1.73 0.00 0.00 68.15 66.20 1jxs h THR 34 CO -0.06 0.26 0.23 0.50 -0.25 0.00 0.00 175.52 176.21 1jxs h LYS 35 N 1.30 0.88 -0.02 4.72 3.64 -1.60 -2.60 116.57 122.90 1jxs h LYS 35 Ca 0.34 -0.16 0.00 0.00 -1.27 0.00 0.00 60.65 59.56 1jxs h LYS 35 Cb -0.08 -0.14 0.00 0.00 -0.41 0.00 0.00 32.23 31.60 1jxs h LYS 35 CO -0.07 0.76 -0.00 0.09 -2.27 0.00 0.00 179.45 177.96 1jxs n ASN 36 N -4.47 1.87 -4.61 4.20 3.02 -1.01 -4.91 115.26 109.34 1jxs n ASN 36 Ca 0.03 -1.62 -0.25 0.00 -0.03 0.00 0.00 54.58 52.72 1jxs n ASN 36 Cb 0.17 0.00 -0.09 0.00 -0.61 0.00 0.00 39.78 39.25 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 -2.01 2.52 0.00 3.10 1.51 0.15 -5.07 117.35 117.55 1jxs s TYR 37 Ca 0.35 -0.46 0.00 0.00 -1.01 0.00 0.00 57.07 55.95 1jxs s TYR 37 Cb 0.21 -1.48 0.00 0.00 -0.11 0.00 0.00 41.96 40.57 1jxs s TYR 37 CO 0.33 0.49 0.32 -0.35 -1.11 0.00 0.00 175.55 175.23 1jxs n PRO 38 N -0.93 0.00 0.00 -1.71 -0.04 -1.26 -4.76 135.00 126.30 1jxs n PRO 38 Ca -0.04 0.38 0.00 0.00 -0.04 0.00 0.00 63.50 63.80 1jxs n PRO 38 Cb 0.63 -1.06 0.00 0.00 -0.04 0.00 0.00 33.50 33.02 1jxs n PRO 38 CO 0.00 0.00 0.00 2.48 -0.04 0.00 0.00 175.50 177.94 1jxs n TYR 39 N -1.65 0.00 -1.94 0.54 4.11 -1.26 -4.94 117.16 112.03 1jxs n TYR 39 Ca 0.00 0.00 -0.04 0.00 -0.00 0.00 0.00 57.90 57.86 1jxs n TYR 39 Cb 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 39.34 39.33 1jxs n TYR 39 CO 0.00 0.00 0.00 0.98 -0.00 0.00 0.00 176.86 177.84 1jxs n TYR 40 N -2.39 -1.39 -2.70 -3.48 4.19 -1.26 -4.66 117.16 105.47 1jxs n TYR 40 Ca 0.00 0.00 -0.06 0.00 3.31 0.00 0.00 57.90 61.15 1jxs n TYR 40 Cb 0.00 -1.57 0.09 0.00 0.49 0.00 0.00 39.34 38.34 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 -2.08 0.56 0.00 2.98 0.00 -1.26 -4.89 116.66 111.98 1jxs n ARG 41 Ca -0.05 -1.32 0.00 0.00 -0.00 0.00 0.00 57.85 56.48 1jxs n ARG 41 Cb 0.38 -0.73 0.00 0.00 0.00 0.00 0.00 32.46 32.11 1jxs n ARG 41 CO 0.00 0.00 0.00 -2.37 0.00 0.00 0.00 177.63 175.26 1jxs n THR 42 N 0.88 0.00 -0.01 5.15 5.66 -1.26 -4.94 114.28 119.76 1jxs n THR 42 Ca 0.02 0.00 0.00 0.00 -3.05 0.00 0.00 64.05 61.02 1jxs n THR 42 Cb 0.70 0.00 0.00 0.00 -1.55 0.00 0.00 70.33 69.48 1jxs n THR 42 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02 1jxs n ALA 43 N -0.60 1.98 -3.54 1.79 0.00 -1.26 -4.85 120.51 114.02 1jxs n ALA 43 Ca 0.00 -0.07 -0.27 0.00 0.00 0.00 0.00 53.44 53.10 1jxs n ALA 43 Cb 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 19.45 19.35 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 -0.82 0.74 -1.61 0.00 8.00 -1.26 -4.93 116.55 116.66 1jxs n ASP 44 Ca 0.00 -2.68 -0.11 0.00 0.71 0.00 0.00 54.79 52.71 1jxs n ASP 44 Cb 0.00 -0.62 0.11 0.00 -0.02 0.00 0.00 41.12 40.59 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 2.44 1.81 -0.10 -1.24 4.81 -1.26 -4.26 118.16 120.36 1jxs n LYS 45 Ca 0.26 -1.61 -0.15 0.00 -0.87 0.00 0.00 58.31 55.94 1jxs n LYS 45 Cb 0.44 -1.66 -0.06 0.00 0.02 0.00 0.00 35.03 33.78 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 -0.31 -0.64 0.41 3.14 0.00 -1.26 -4.24 105.19 102.29 1jxs n GLY 46 Ca 0.30 -0.19 0.18 0.00 0.00 0.00 0.00 46.02 46.32 1jxs n GLY 46 CO 0.00 0.00 0.00 0.11 0.00 0.00 0.00 173.32 173.43 1jxs h TRP 47 N -1.00 0.00 0.00 1.61 5.08 -1.98 -2.94 115.95 116.72 1jxs h TRP 47 Ca -0.22 0.00 0.00 0.00 1.08 0.00 0.00 58.89 59.75 1jxs h TRP 47 Cb 1.09 0.00 0.00 0.00 -3.00 0.00 0.00 29.16 27.25 1jxs h TRP 47 CO -0.23 0.00 0.00 1.04 -1.28 0.00 0.00 178.44 177.97 1jxs n GLN 48 N -3.20 0.00 0.31 0.12 1.13 -1.26 -1.21 117.38 113.26 1jxs n GLN 48 Ca 0.09 0.22 0.15 0.00 -1.94 0.00 0.00 57.00 55.51 1jxs n GLN 48 Cb 0.91 -0.87 0.78 0.00 0.11 0.00 0.00 30.24 31.17 1jxs n GLN 48 CO 0.00 0.00 0.00 -2.95 -1.44 0.00 0.00 177.06 172.67 1jxs h ASN 49 N 0.00 0.00 -0.82 1.08 7.08 -1.78 -0.69 115.58 120.44 1jxs h ASN 49 Ca 0.00 0.00 -0.04 0.00 -3.08 0.00 0.00 56.30 53.18 1jxs h ASN 49 Cb 0.00 0.00 -0.04 0.00 -2.08 0.00 0.00 38.32 36.20 1jxs h ASN 49 CO 0.00 0.00 0.35 -1.28 -2.08 0.00 0.00 177.43 174.42 1jxs h SER 50 N 0.00 1.11 0.32 6.14 0.87 -1.03 -3.05 113.55 117.91 1jxs h SER 50 Ca 0.00 -0.16 -0.00 0.00 -1.23 0.00 0.00 61.79 60.39 1jxs h SER 50 Cb 0.59 -0.29 -0.03 0.00 -0.44 0.00 0.00 62.40 62.24 1jxs h SER 50 CO 0.00 0.97 -0.47 0.40 -0.53 0.00 0.00 176.83 177.20 1jxs h ILE 51 N 1.19 0.00 -1.39 2.23 5.03 -0.22 0.15 117.51 124.50 1jxs h ILE 51 Ca 0.28 0.00 0.40 0.00 -0.12 0.00 0.00 64.86 65.42 1jxs h ILE 51 Cb 0.19 0.00 -0.07 0.00 -3.03 0.00 0.00 36.82 33.91 1jxs h ILE 51 CO -0.03 0.00 0.98 -0.09 -0.68 0.00 0.00 178.15 178.33 1jxs h ARG 52 N -0.82 0.05 -0.69 2.37 1.12 -1.70 0.46 114.38 115.17 1jxs h ARG 52 Ca -0.04 -0.00 -0.02 0.00 -1.11 0.00 0.00 59.98 58.81 1jxs h ARG 52 Cb 0.75 -0.01 -0.03 0.00 -0.01 0.00 0.00 29.97 30.67 1jxs h ARG 52 CO -0.14 0.03 0.34 1.25 -3.11 0.00 0.00 179.97 178.35 1jxs h HIS 53 N 0.05 0.99 0.00 2.20 2.76 -0.60 -1.98 115.15 118.56 1jxs h HIS 53 Ca 0.69 -0.04 -0.07 0.00 -2.20 0.00 0.00 60.37 58.74 1jxs h HIS 53 Cb 2.61 -0.31 -0.01 0.00 1.55 0.00 0.00 27.41 31.25 1jxs h HIS 53 CO -0.00 0.73 -0.35 -0.91 -1.30 0.00 0.00 177.93 176.10 1jxs h ASN 54 N 0.96 0.00 -0.69 3.26 -0.26 0.16 -1.76 115.58 117.25 1jxs h ASN 54 Ca 0.24 0.00 0.14 0.00 -0.56 0.00 0.00 56.30 56.12 1jxs h ASN 54 Cb 0.10 0.00 -0.04 0.00 -1.06 0.00 0.00 38.32 37.32 1jxs h ASN 54 CO -0.03 0.35 0.47 -0.07 -1.06 0.00 0.00 177.43 177.09 1jxs h LEU 55 N 0.00 0.31 0.00 1.61 -0.00 -0.42 -2.02 115.31 114.79 1jxs h LEU 55 Ca -0.00 0.02 -0.35 0.00 -0.00 0.00 0.00 57.88 57.54 1jxs h LEU 55 Cb 1.18 -0.05 -0.07 0.00 -0.00 0.00 0.00 40.66 41.73 1jxs h LEU 55 CO 0.05 0.16 -2.32 -1.54 -0.00 0.00 0.00 178.44 174.79 1jxs n SER 56 N -4.46 0.57 -0.33 -0.43 3.41 -1.18 -4.28 113.62 106.92 1jxs n SER 56 Ca 0.13 -0.02 0.25 0.00 -0.26 0.00 0.00 58.87 58.97 1jxs n SER 56 Cb 0.53 0.78 0.48 0.00 -0.26 0.00 0.00 64.21 65.74 1jxs n SER 56 CO 0.00 0.00 0.00 0.25 -0.16 0.00 0.00 175.04 175.13 1jxs h LEU 57 N 0.00 0.44-10.20 1.04 7.12 -0.60 -3.37 115.31 109.74 1jxs h LEU 57 Ca -0.52 0.20 -0.48 0.00 0.13 0.00 0.00 57.88 57.21 1jxs h LEU 57 Cb 2.13 0.17 -0.02 0.00 -0.53 0.00 0.00 40.66 42.40 1jxs h LEU 57 CO 0.01 -0.19 -0.37 0.20 -0.13 0.00 0.00 178.44 177.96 1jxs s ASN 58 N -4.85 5.16 -0.00 1.25 0.01 -0.98 -5.05 114.94 110.48 1jxs s ASN 58 Ca -0.10 -0.68 0.00 0.00 -0.71 0.00 0.00 52.86 51.38 1jxs s ASN 58 Cb 0.31 -0.62 0.00 0.00 0.41 0.00 0.00 41.25 41.35 1jxs s ASN 58 CO 0.79 -0.64 0.64 0.54 -1.51 0.00 0.00 177.10 176.91 1jxs n ARG 59 N -1.57 0.17 0.03 -0.60 1.74 -1.26 -4.73 116.66 110.43 1jxs n ARG 59 Ca 0.04 -0.68 0.10 0.00 -0.77 0.00 0.00 57.85 56.54 1jxs n ARG 59 Cb 0.61 -0.54 0.44 0.00 -1.02 0.00 0.00 32.46 31.95 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 -0.05 0.18 -2.39 -1.55 0.18 -1.26 -4.69 117.16 107.59 1jxs n TYR 60 Ca 0.00 0.06 -0.32 0.00 1.88 0.00 0.00 57.90 59.53 1jxs n TYR 60 Cb 0.53 -0.60 -0.03 0.00 -0.38 0.00 0.00 39.34 38.85 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 -3.05 3.45 -1.07 -3.48 0.08 -1.26 -3.18 117.98 109.46 1jxs s PHE 61 Ca 0.09 1.47 -0.12 0.00 0.12 0.00 0.00 56.93 58.49 1jxs s PHE 61 Cb 0.13 -2.79 0.24 0.00 -0.57 0.00 0.00 43.02 40.02 1jxs s PHE 61 CO 0.39 -0.38 1.12 0.42 -0.10 0.00 0.00 175.22 176.66 1jxs s ILE 62 N -2.63 5.65 -0.48 0.64 1.01 -0.47 -4.83 121.20 120.09 1jxs s ILE 62 Ca 0.59 -2.96 -0.29 0.00 0.00 0.00 0.00 60.65 57.99 1jxs s ILE 62 Cb -0.10 -4.66 0.02 0.00 0.01 0.00 0.00 42.46 37.73 1jxs s ILE 62 CO 0.32 -1.27 1.31 -1.59 0.00 0.00 0.00 174.94 173.70 1jxs s LYS 63 N -0.14 3.56 -0.35 2.79 -2.85 -1.26 -3.13 119.74 118.36 1jxs s LYS 63 Ca 0.31 0.66 -0.09 0.00 -1.00 0.00 0.00 55.97 55.85 1jxs s LYS 63 Cb -0.08 -4.01 0.02 0.00 -2.06 0.00 0.00 37.83 31.70 1jxs s LYS 63 CO -0.07 -1.60 0.16 0.08 0.10 0.00 0.00 175.35 174.02 1jxs s VAL 64 N 5.22 4.29 0.00 1.79 1.01 -0.97 -4.95 120.40 126.79 1jxs s VAL 64 Ca 0.54 -0.86 0.00 0.00 0.00 0.00 0.00 61.98 61.66 1jxs s VAL 64 Cb -0.10 -3.35 0.00 0.00 0.00 0.00 0.00 36.38 32.92 1jxs s VAL 64 CO 0.30 -0.14 0.00 -0.81 0.00 0.00 0.00 175.10 174.45 1jxs n PRO 65 N 4.93 0.20 -0.89 2.72 -0.04 -1.26 -3.24 135.00 137.41 1jxs n PRO 65 Ca -0.13 0.00 -0.13 0.00 -0.04 0.00 0.00 63.50 63.20 1jxs n PRO 65 Cb 0.46 0.00 -0.00 0.00 -0.04 0.00 0.00 33.50 33.92 1jxs n PRO 65 CO 0.00 0.00 0.00 0.54 -0.04 0.00 0.00 175.50 176.00 1jxs n ARG 66 N -0.67 1.70 0.02 0.54 3.00 -1.26 -4.49 116.66 115.50 1jxs n ARG 66 Ca 0.00 -1.23 -0.12 0.00 -0.01 0.00 0.00 57.85 56.50 1jxs n ARG 66 Cb 0.00 -1.57 -0.07 0.00 0.00 0.00 0.00 32.46 30.82 1jxs n ARG 66 CO 0.00 0.00 0.00 0.77 0.00 0.00 0.00 177.63 178.40 1jxs h SER 67 N 1.72 0.03 -2.80 0.55 0.02 -1.93 -3.25 113.55 107.90 1jxs h SER 67 Ca 0.22 -0.10 -0.75 0.00 -0.84 0.00 0.00 61.79 60.32 1jxs h SER 67 Cb 0.96 -0.01 -0.32 0.00 0.14 0.00 0.00 62.40 63.18 1jxs h SER 67 CO 0.53 0.12 0.37 0.00 -1.14 0.00 0.00 176.83 176.72 1jxs n GLN 68 N -5.02 3.84 -3.22 3.45 6.02 -1.26 -4.89 117.38 116.30 1jxs n GLN 68 Ca -0.07 -4.58 -0.08 0.00 -0.01 0.00 0.00 57.00 52.27 1jxs n GLN 68 Cb 0.07 -2.44 0.01 0.00 1.02 0.00 0.00 30.24 28.90 1jxs n GLN 68 CO 0.00 0.00 0.00 -1.91 -1.01 0.00 0.00 177.06 174.14 1jxs n GLU 69 N 1.33 -0.78 -3.37 -1.09 2.13 -1.23 -4.93 120.64 112.71 1jxs n GLU 69 Ca 0.27 1.02 -0.26 0.00 0.66 0.00 0.00 57.16 58.85 1jxs n GLU 69 Cb 0.36 -1.48 -0.08 0.00 0.27 0.00 0.00 31.44 30.50 1jxs n GLU 69 CO 0.00 0.00 0.00 -1.91 -0.41 0.00 0.00 177.13 174.81 1jxs n GLU 70 N 0.96 1.20 -1.24 5.31 2.13 -1.26 -5.05 120.64 122.70 1jxs n GLU 70 Ca -0.02 -3.73 -0.21 0.00 0.66 0.00 0.00 57.16 53.87 1jxs n GLU 70 Cb 0.51 -1.69 0.15 0.00 0.27 0.00 0.00 31.44 30.68 1jxs n GLU 70 CO 0.00 0.00 0.00 -0.35 -0.41 0.00 0.00 177.13 176.37 1jxs n PRO 71 N 1.60 -1.16 0.00 5.31 -0.04 -1.26 -4.57 135.00 134.88 1jxs n PRO 71 Ca 0.25 -1.41 0.00 0.00 -0.04 0.00 0.00 63.50 62.30 1jxs n PRO 71 Cb 0.47 -0.99 0.00 0.00 -0.04 0.00 0.00 33.50 32.94 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 -1.33 0.47 0.10 0.55 0.00 -1.26 -4.61 105.19 99.11 1jxs n GLY 72 Ca 0.12 -1.21 -0.12 0.00 0.00 0.00 0.00 46.02 44.81 1jxs n GLY 72 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1jxs h LYS 73 N 0.00 -0.12 0.00 1.61 1.79 -2.06 -3.49 116.57 114.31 1jxs h LYS 73 Ca 0.00 0.01 0.00 0.00 -2.18 0.00 0.00 60.65 58.48 1jxs h LYS 73 Cb 0.00 0.03 0.00 0.00 -1.58 0.00 0.00 32.23 30.68 1jxs h LYS 73 CO 0.00 0.41 0.00 0.41 -1.08 0.00 0.00 179.45 179.19 1jxs n GLY 74 N 0.61 -0.36 3.33 3.86 0.00 -1.26 -5.12 105.19 106.25 1jxs n GLY 74 Ca -0.08 0.20 -0.21 0.00 0.00 0.00 0.00 46.02 45.92 1jxs n GLY 74 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1jxs s SER 75 N -2.71 2.63 -0.13 1.61 0.15 -1.26 -4.38 113.70 109.61 1jxs s SER 75 Ca 0.00 -0.87 0.01 0.00 0.70 0.00 0.00 55.95 55.79 1jxs s SER 75 Cb 0.00 -0.15 0.02 0.00 -1.71 0.00 0.00 66.02 64.18 1jxs s SER 75 CO 0.00 -0.06 -0.16 0.12 1.20 0.00 0.00 173.24 174.35 1jxs s PHE 76 N -2.15 2.19 -0.37 3.44 2.19 -1.20 -4.36 117.98 117.72 1jxs s PHE 76 Ca 0.16 -1.14 -0.11 0.00 0.33 0.00 0.00 56.93 56.18 1jxs s PHE 76 Cb -0.05 -1.57 0.03 0.00 -1.31 0.00 0.00 43.02 40.12 1jxs s PHE 76 CO 0.06 -0.59 0.20 -1.58 1.83 0.00 0.00 175.22 175.14 1jxs s TRP 77 N 1.18 3.25 0.00 10.12 0.52 -0.73 -2.29 118.94 130.99 1jxs s TRP 77 Ca -0.01 -1.01 0.00 0.00 0.02 0.00 0.00 56.10 55.10 1jxs s TRP 77 Cb -0.14 -2.43 0.00 0.00 -1.15 0.00 0.00 33.47 29.75 1jxs s TRP 77 CO -0.06 -0.66 0.00 2.89 0.02 0.00 0.00 176.95 179.14 1jxs n ARG 78 N 4.98 2.76 -4.82 4.98 1.85 -1.18 -2.86 116.66 122.37 1jxs n ARG 78 Ca -0.12 0.00 -0.33 0.00 -1.00 0.00 0.00 57.85 56.41 1jxs n ARG 78 Cb 0.46 0.00 -0.16 0.00 -1.05 0.00 0.00 32.46 31.71 1jxs n ARG 78 CO 0.00 0.00 0.00 -1.50 -0.01 0.00 0.00 177.63 176.12 1jxs s ILE 79 N 1.03 2.57 0.94 8.89 1.10 -1.04 -1.37 121.20 133.32 1jxs s ILE 79 Ca 0.00 -0.82 -0.14 0.00 -0.51 0.00 0.00 60.65 59.17 1jxs s ILE 79 Cb 0.00 -2.05 0.16 0.00 0.15 0.00 0.00 42.46 40.72 1jxs s ILE 79 CO 0.00 0.53 1.20 -1.81 -2.11 0.00 0.00 174.94 172.75 1jxs s ASP 80 N 0.53 3.25 0.29 4.50 1.01 -1.19 -4.81 116.67 120.25 1jxs s ASP 80 Ca -0.11 0.67 0.25 0.00 0.71 0.00 0.00 52.55 54.07 1jxs s ASP 80 Cb -0.16 -1.03 0.98 0.00 1.01 0.00 0.00 42.92 43.72 1jxs s ASP 80 CO 0.04 -2.68 1.76 1.55 0.21 0.00 0.00 175.17 176.05 1jxs h PRO 81 N -1.59 0.00 -1.57 8.23 0.13 -2.00 -3.18 132.00 132.02 1jxs h PRO 81 Ca -0.47 0.00 -0.46 0.00 -0.87 0.00 0.00 66.00 64.20 1jxs h PRO 81 Cb 1.30 0.00 -0.41 0.00 0.13 0.00 0.00 31.00 32.02 1jxs h PRO 81 CO 0.52 0.00 -1.05 0.00 -0.23 0.00 0.00 178.00 177.24 1jxs n ALA 82 N -1.83 3.39 0.02 -0.56 0.00 -1.26 -4.83 120.51 115.44 1jxs n ALA 82 Ca 0.03 -3.61 0.00 0.00 0.00 0.00 0.00 53.44 49.86 1jxs n ALA 82 Cb 0.29 -0.85 0.00 0.00 0.00 0.00 0.00 19.45 18.89 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 -0.04 -0.20 0.01 0.00 7.64 -1.20 -4.85 113.62 114.97 1jxs n SER 83 Ca 0.22 0.08 -0.03 0.00 1.01 0.00 0.00 58.87 60.15 1jxs n SER 83 Cb 0.69 0.35 -0.02 0.00 -1.01 0.00 0.00 64.21 64.22 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 -0.12 -1.49 1.43 4.81 -1.81 0.35 114.58 117.75 1jxs h GLU 84 Ca 0.00 0.01 0.43 0.00 -0.13 0.00 0.00 59.36 59.67 1jxs h GLU 84 Cb 0.00 0.03 -0.06 0.00 0.63 0.00 0.00 28.75 29.35 1jxs h GLU 84 CO 0.00 -0.08 1.21 -1.13 -0.73 0.00 0.00 179.01 178.28 1jxs n SER 85 N -3.11 0.00 -0.06 1.04 3.41 -1.26 0.10 113.62 113.74 1jxs n SER 85 Ca -0.01 0.82 -0.10 0.00 -0.26 0.00 0.00 58.87 59.31 1jxs n SER 85 Cb 0.08 -0.37 -0.09 0.00 -0.26 0.00 0.00 64.21 63.56 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 1.63 -0.69 -3.33 116.57 118.51 1jxs h LYS 86 Ca 0.71 0.00 -0.01 0.00 -0.85 0.00 0.00 60.65 60.49 1jxs h LYS 86 Cb 3.13 0.00 -0.00 0.00 -0.60 0.00 0.00 32.23 34.76 1jxs h LYS 86 CO -0.01 0.69 -0.07 1.37 -3.45 0.00 0.00 179.45 177.98 1jxs h LEU 87 N -0.99 0.00 -1.97 5.20 -0.00 0.10 -0.71 115.31 116.94 1jxs h LEU 87 Ca -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 57.88 57.87 1jxs h LEU 87 Cb 0.69 0.00 -0.00 0.00 -0.00 0.00 0.00 40.66 41.35 1jxs h LEU 87 CO 0.00 0.07 -0.06 0.16 -0.00 0.00 0.00 178.44 178.61 1jxs h ILE 88 N 0.00 0.23 0.01 0.15 -2.65 -1.30 0.19 117.51 114.15 1jxs h ILE 88 Ca -0.00 -0.44 -0.21 0.00 1.03 0.00 0.00 64.86 65.24 1jxs h ILE 88 Cb 0.27 1.35 -0.03 0.00 -2.05 0.00 0.00 36.82 36.36 1jxs h ILE 88 CO 0.01 0.06 -1.01 -0.33 0.03 0.00 0.00 178.15 176.90 1jxs h GLU 89 N 0.00 0.03 0.00 0.16 5.08 -1.24 -1.33 114.58 117.28 1jxs h GLU 89 Ca -0.00 -0.05 0.00 0.00 -1.00 0.00 0.00 59.36 58.30 1jxs h GLU 89 Cb 0.34 0.02 0.00 0.00 0.50 0.00 0.00 28.75 29.61 1jxs h GLU 89 CO 0.01 1.01 -0.74 0.94 -1.00 0.00 0.00 179.01 179.23 1jxs n GLN 90 N -3.39 0.07 -0.14 2.33 -0.06 -0.46 -4.14 117.38 111.59 1jxs n GLN 90 Ca -0.01 0.00 -0.29 0.00 -2.00 0.00 0.00 57.00 54.70 1jxs n GLN 90 Cb 0.94 -1.53 -0.10 0.00 -4.06 0.00 0.00 30.24 25.49 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 -1.58 1.24 0.11 1.69 0.00 0.54 -4.22 120.51 118.29 1jxs n ALA 91 Ca 0.04 -1.08 0.18 0.00 0.00 0.00 0.00 53.44 52.59 1jxs n ALA 91 Cb 0.36 0.15 0.57 0.00 0.00 0.00 0.00 19.45 20.53 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 -0.98 0.00 -2.28 0.00 -1.00 -1.44 -3.39 116.94 107.85 1jxs h PHE 92 Ca -0.68 0.00 0.00 0.00 2.81 0.00 0.00 57.97 60.10 1jxs h PHE 92 Cb 1.59 0.00 0.00 0.00 3.61 0.00 0.00 35.95 41.15 1jxs h PHE 92 CO -0.10 0.00 0.00 -2.13 -1.61 0.00 0.00 178.31 174.47 1jxs n ARG 93 N -3.20 3.41 -1.75 1.51 0.63 -1.26 -5.10 116.66 110.89 1jxs n ARG 93 Ca 0.08 0.00 0.00 0.00 -0.92 0.00 0.00 57.85 57.01 1jxs n ARG 93 Cb 0.85 0.00 0.00 0.00 0.45 0.00 0.00 32.46 33.76 1jxs n ARG 93 CO 0.00 0.00 0.00 1.63 -2.51 0.00 0.00 177.63 176.75 1jxs n LYS 94 N 0.00 1.54 -3.34 -0.14 4.01 -1.26 -4.80 118.16 114.17 1jxs n LYS 94 Ca 0.00 0.00 -0.28 0.00 -0.51 0.00 0.00 58.31 57.52 1jxs n LYS 94 Cb 0.00 0.00 -0.07 0.00 -0.51 0.00 0.00 35.03 34.45 1jxs n LYS 94 CO 0.00 0.00 0.00 2.89 -1.11 0.00 0.00 177.40 179.18 1jxs n ARG 95 N 0.00 2.71 -0.02 1.97 1.85 -1.26 -4.87 116.66 117.04 1jxs n ARG 95 Ca 0.00 -4.70 -0.08 0.00 -1.00 0.00 0.00 57.85 52.07 1jxs n ARG 95 Cb 0.00 -2.27 -0.07 0.00 -1.05 0.00 0.00 32.46 29.07 1jxs n ARG 95 CO 0.00 0.00 0.00 -0.09 -0.01 0.00 0.00 177.63 177.53 1jxs h ARG 96 N 4.07 -0.07 -6.81 2.89 2.43 -2.00 -3.45 114.38 111.43 1jxs h ARG 96 Ca 0.19 0.01 -0.49 0.00 -0.81 0.00 0.00 59.98 58.88 1jxs h ARG 96 Cb 0.64 0.02 -0.00 0.00 -0.42 0.00 0.00 29.97 30.20 1jxs h ARG 96 CO 0.86 0.41 0.41 -1.25 -1.51 0.00 0.00 179.97 178.88 1jxs s PRO 97 N -2.39 4.66 0.00 0.20 0.04 -1.26 -5.28 135.00 130.97 1jxs s PRO 97 Ca -0.11 1.60 0.00 0.00 0.04 0.00 0.00 61.00 62.53 1jxs s PRO 97 Cb -0.01 -3.11 0.00 0.00 0.04 0.00 0.00 34.50 31.43 1jxs s PRO 97 CO 0.39 0.30 0.30 -2.13 0.04 0.00 0.00 177.00 175.89