#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 -0.34 -0.66 -2.24 1.04 -1.26 -5.09 113.70 105.14 1jxs s SER 2 Ca 0.00 0.50 0.06 0.00 0.48 0.00 0.00 55.95 56.99 1jxs s SER 2 Cb 0.00 1.27 0.21 0.00 0.10 0.00 0.00 66.02 67.60 1jxs s SER 2 CO 0.00 -0.07 0.63 1.17 0.98 0.00 0.00 173.24 175.95 1jxs n LYS 3 N 4.09 2.18 -2.55 4.02 4.81 -1.26 -4.51 118.16 124.94 1jxs n LYS 3 Ca -0.13 -4.56 -0.43 0.00 -0.87 0.00 0.00 58.31 52.32 1jxs n LYS 3 Cb 0.55 -2.25 -0.02 0.00 0.02 0.00 0.00 35.03 33.33 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 -2.00 3.71 0.18 1.64 0.04 -1.26 -5.01 135.00 132.30 1jxs s PRO 4 Ca 0.33 0.68 -0.30 0.00 0.04 0.00 0.00 61.00 61.75 1jxs s PRO 4 Cb 0.07 -3.92 -0.07 0.00 0.04 0.00 0.00 34.50 30.61 1jxs s PRO 4 CO -0.08 -1.39 0.98 -1.25 0.04 0.00 0.00 177.00 175.29 1jxs s PRO 5 N 4.51 4.74 0.30 0.56 0.04 -1.26 -5.06 135.00 138.84 1jxs s PRO 5 Ca 0.51 1.51 0.02 0.00 0.04 0.00 0.00 61.00 63.08 1jxs s PRO 5 Cb -0.09 -3.32 0.02 0.00 0.04 0.00 0.00 34.50 31.15 1jxs s PRO 5 CO 0.31 0.31 0.16 0.66 0.04 0.00 0.00 177.00 178.49 1jxs n TYR 6 N 2.18 -0.56 -1.81 0.56 4.02 -1.26 -5.06 117.16 115.24 1jxs n TYR 6 Ca 0.01 -1.31 -0.30 0.00 -0.01 0.00 0.00 57.90 56.28 1jxs n TYR 6 Cb 0.48 -0.23 0.04 0.00 -0.02 0.00 0.00 39.34 39.61 1jxs n TYR 6 CO 0.00 0.00 0.00 -1.12 -1.01 0.00 0.00 176.86 174.73 1jxs s SER 7 N -2.72 5.59 0.00 7.72 0.01 -1.26 -4.91 113.70 118.14 1jxs s SER 7 Ca 0.13 1.30 0.28 0.00 1.31 0.00 0.00 55.95 58.96 1jxs s SER 7 Cb -0.01 -2.18 1.32 0.00 0.21 0.00 0.00 66.02 65.36 1jxs s SER 7 CO 0.08 -1.27 1.94 -1.22 0.41 0.00 0.00 173.24 173.18 1jxs n TYR 8 N -2.98 0.00 0.59 2.43 4.01 -1.26 -2.65 117.16 117.30 1jxs n TYR 8 Ca 0.07 0.00 0.10 0.00 -0.16 0.00 0.00 57.90 57.91 1jxs n TYR 8 Cb 0.56 -0.37 -0.13 0.00 -0.31 0.00 0.00 39.34 39.08 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 -1.37 3.95 -0.12 -0.72 0.00 -1.26 -4.57 120.51 116.41 1jxs n ALA 9 Ca 0.11 -0.56 -0.25 0.00 0.00 0.00 0.00 53.44 52.73 1jxs n ALA 9 Cb 0.26 -0.77 -0.09 0.00 0.00 0.00 0.00 19.45 18.85 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 -1.81 0.54 0.24 0.00 6.02 -1.17 -4.11 117.38 117.09 1jxs n GLN 10 Ca 0.01 0.22 0.10 0.00 -0.01 0.00 0.00 57.00 57.32 1jxs n GLN 10 Cb 0.43 -1.41 0.38 0.00 1.02 0.00 0.00 30.24 30.66 1jxs n GLN 10 CO 0.00 0.00 0.00 -0.07 -1.01 0.00 0.00 177.06 175.98 1jxs h LEU 11 N -0.73 0.00 0.06 1.08 3.38 -1.75 0.99 115.31 118.34 1jxs h LEU 11 Ca -0.62 0.00 -0.36 0.00 0.09 0.00 0.00 57.88 56.99 1jxs h LEU 11 Cb 1.61 0.00 -0.04 0.00 0.09 0.00 0.00 40.66 42.32 1jxs h LEU 11 CO -0.33 0.00 -2.10 -0.38 0.09 0.00 0.00 178.44 175.72 1jxs n ILE 12 N -2.82 1.65 0.00 1.22 5.41 -1.26 -3.86 119.36 119.71 1jxs n ILE 12 Ca 0.03 -0.68 -0.00 0.00 1.00 0.00 0.00 62.75 63.10 1jxs n ILE 12 Cb 0.84 -1.42 -0.00 0.00 -0.71 0.00 0.00 39.64 38.35 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 0.04 0.00 0.00 1.39 2.07 0.79 -2.52 116.25 118.01 1jxs h VAL 13 Ca -0.45 -0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.07 1jxs h VAL 13 Cb 2.02 0.00 0.00 0.00 -1.52 0.00 0.00 31.29 31.79 1jxs h VAL 13 CO 0.04 0.00 0.43 0.06 0.02 0.00 0.00 177.57 178.12 1jxs h GLN 14 N -0.01 0.00 0.19 1.57 3.07 -1.32 -0.61 115.11 118.00 1jxs h GLN 14 Ca -0.00 0.00 -0.34 0.00 0.09 0.00 0.00 58.65 58.40 1jxs h GLN 14 Cb 0.01 0.00 0.02 0.00 0.08 0.00 0.00 27.48 27.58 1jxs h GLN 14 CO 0.00 0.00 -1.64 0.00 0.09 0.00 0.00 178.83 177.28 1jxs h ALA 15 N 1.01 0.09 0.00 0.06 0.00 -1.60 -2.99 119.26 115.83 1jxs h ALA 15 Ca 0.00 -1.06 -0.00 0.00 0.00 0.00 0.00 54.91 53.85 1jxs h ALA 15 Cb 0.87 0.35 0.00 0.00 0.00 0.00 0.00 17.79 19.00 1jxs h ALA 15 CO 0.00 0.95 -0.00 0.97 0.00 0.00 0.00 179.25 181.17 1jxs h ILE 16 N 0.11 1.59 0.00 0.00 2.10 -0.69 0.64 117.51 121.26 1jxs h ILE 16 Ca -0.30 -1.78 0.00 0.00 1.08 0.00 0.00 64.86 63.86 1jxs h ILE 16 Cb 2.11 2.79 0.00 0.00 -1.09 0.00 0.00 36.82 40.63 1jxs h ILE 16 CO 0.20 0.46 0.00 0.41 -1.08 0.00 0.00 178.15 178.14 1jxs n THR 17 N -4.73 1.18 -0.06 2.19 -1.04 -1.07 -1.67 114.28 109.09 1jxs n THR 17 Ca -0.09 0.46 -0.03 0.00 -2.04 0.00 0.00 64.05 62.34 1jxs n THR 17 Cb 0.37 -1.39 -0.16 0.00 -1.82 0.00 0.00 70.33 67.33 1jxs n THR 17 CO 0.00 0.00 0.00 0.80 -0.64 0.00 0.00 175.07 175.23 1jxs n MET 18 N -1.95 0.68 -2.36 -2.82 0.00 -1.13 -4.93 117.12 104.61 1jxs n MET 18 Ca 0.01 -0.05 -0.38 0.00 -0.00 0.00 0.00 57.70 57.28 1jxs n MET 18 Cb 0.11 -1.54 -0.03 0.00 0.00 0.00 0.00 33.22 31.76 1jxs n MET 18 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 175.97 175.97 1jxs s ALA 19 N -2.84 3.17 -1.24 -5.12 0.00 0.21 -4.91 121.76 111.02 1jxs s ALA 19 Ca -0.09 0.91 -0.20 0.00 0.00 0.00 0.00 51.96 52.59 1jxs s ALA 19 Cb 0.09 -3.35 0.03 0.00 0.00 0.00 0.00 23.12 19.89 1jxs s ALA 19 CO 0.85 -0.43 1.76 -1.25 0.00 0.00 0.00 175.76 176.69 1jxs s PRO 20 N -2.25 3.62 0.00 0.00 0.04 -1.26 -3.03 135.00 132.12 1jxs s PRO 20 Ca 0.56 -1.71 0.00 0.00 0.04 0.00 0.00 61.00 59.89 1jxs s PRO 20 Cb -0.29 -5.45 0.00 0.00 0.04 0.00 0.00 34.50 28.80 1jxs s PRO 20 CO 0.37 -2.63 0.00 -0.40 0.04 0.00 0.00 177.00 174.38 1jxs n ASP 21 N 9.78 0.00 -0.38 6.66 5.68 -1.26 -4.92 116.55 132.11 1jxs n ASP 21 Ca 0.46 0.00 -0.05 0.00 -0.50 0.00 0.00 54.79 54.71 1jxs n ASP 21 Cb 0.47 0.00 -0.02 0.00 -1.14 0.00 0.00 41.12 40.42 1jxs n ASP 21 CO 0.00 0.00 0.00 1.17 -1.33 0.00 0.00 177.20 177.04 1jxs n LYS 22 N 0.00 -0.34 -4.56 0.11 4.81 -1.17 -5.01 118.16 111.99 1jxs n LYS 22 Ca 0.00 0.67 -0.21 0.00 -0.87 0.00 0.00 58.31 57.90 1jxs n LYS 22 Cb 0.00 -4.38 -0.15 0.00 0.02 0.00 0.00 35.03 30.52 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 -2.41 1.02 -0.13 1.64 -0.21 -1.26 -3.07 119.66 115.23 1jxs s GLN 23 Ca 0.00 -0.45 -0.10 0.00 0.02 0.00 0.00 55.36 54.83 1jxs s GLN 23 Cb 0.00 -0.99 0.04 0.00 1.00 0.00 0.00 33.01 33.06 1jxs s GLN 23 CO 0.00 0.27 0.34 -1.17 -2.12 0.00 0.00 175.29 172.61 1jxs s LEU 24 N -0.28 0.46 0.67 2.90 0.20 -1.10 -4.88 118.68 116.65 1jxs s LEU 24 Ca 0.05 0.70 -0.11 0.00 0.69 0.00 0.00 54.13 55.46 1jxs s LEU 24 Cb -0.05 1.13 -0.00 0.00 -0.43 0.00 0.00 46.19 46.83 1jxs s LEU 24 CO -0.00 -0.14 1.06 0.42 -0.29 0.00 0.00 176.35 177.39 1jxs s THR 25 N 0.67 3.86 0.39 3.68 -4.23 -1.26 -1.55 115.64 117.20 1jxs s THR 25 Ca -0.04 0.54 0.14 0.00 -1.18 0.00 0.00 61.69 61.15 1jxs s THR 25 Cb -0.05 -3.59 0.13 0.00 1.34 0.00 0.00 72.50 70.33 1jxs s THR 25 CO -0.04 -0.76 1.89 0.17 -0.54 0.00 0.00 174.62 175.33 1jxs h LEU 26 N -0.51 0.00 0.00 4.79 8.10 -1.91 -0.48 115.31 125.31 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 1.24 0.00 0.00 0.00 -0.44 0.00 0.00 40.66 41.46 1jxs h LEU 26 CO 0.63 0.30 -0.20 0.59 -4.11 0.00 0.00 178.44 175.66 1jxs n ASN 27 N -4.13 0.32 -0.32 0.17 4.13 -1.26 -3.63 115.26 110.53 1jxs n ASN 27 Ca -0.02 0.27 -0.03 0.00 1.68 0.00 0.00 54.58 56.48 1jxs n ASN 27 Cb 0.35 -0.27 0.09 0.00 -1.54 0.00 0.00 39.78 38.41 1jxs n ASN 27 CO 0.00 0.00 0.00 1.23 0.28 0.00 0.00 177.26 178.77 1jxs h GLY 28 N 4.89 1.23 -0.09 7.41 0.00 -1.42 0.60 103.07 115.69 1jxs h GLY 28 Ca 0.00 -0.45 0.28 0.00 0.00 0.00 0.00 47.33 47.16 1jxs h GLY 28 CO 0.00 0.42 0.70 -2.22 0.00 0.00 0.00 176.54 175.44 1jxs h ILE 29 N 1.15 0.52 0.31 2.60 5.03 -1.66 0.90 117.51 126.36 1jxs h ILE 29 Ca 0.33 -0.09 -0.01 0.00 -0.12 0.00 0.00 64.86 64.97 1jxs h ILE 29 Cb -0.09 0.24 -0.00 0.00 -3.03 0.00 0.00 36.82 33.94 1jxs h ILE 29 CO -0.08 0.05 -0.19 1.88 -0.68 0.00 0.00 178.15 179.12 1jxs h TYR 30 N 0.25 -0.50 0.00 1.37 0.05 -1.10 -1.16 116.97 115.88 1jxs h TYR 30 Ca 0.55 -0.01 0.00 0.00 0.05 0.00 0.00 58.73 59.32 1jxs h TYR 30 Cb 1.67 0.18 0.00 0.00 1.01 0.00 0.00 36.73 39.58 1jxs h TYR 30 CO -0.00 -0.30 0.00 2.41 -1.05 0.00 0.00 178.16 179.22 1jxs n THR 31 N -5.32 0.05 -0.08 -2.88 -1.04 0.26 -2.69 114.28 102.59 1jxs n THR 31 Ca -0.10 0.01 -0.08 0.00 -2.04 0.00 0.00 64.05 61.85 1jxs n THR 31 Cb 0.23 -0.77 -0.03 0.00 -1.82 0.00 0.00 70.33 67.94 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 -1.02 0.00 0.26 -1.42 -0.00 -0.60 -3.74 115.22 108.69 1jxs n HIS 32 Ca 0.11 0.00 0.17 0.00 -0.00 0.00 0.00 57.72 58.00 1jxs n HIS 32 Cb 0.06 -0.43 0.78 0.00 -0.00 0.00 0.00 29.99 30.40 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 -0.86 0.11 0.00 3.57 -0.00 -1.30 -1.79 117.51 117.25 1jxs h ILE 33 Ca 0.00 0.00 -0.05 0.00 -0.00 0.00 0.00 64.86 64.81 1jxs h ILE 33 Cb 0.86 0.65 -0.01 0.00 -0.00 0.00 0.00 36.82 38.33 1jxs h ILE 33 CO 0.00 0.00 -0.30 0.71 -0.00 0.00 0.00 178.15 178.56 1jxs h THR 34 N 0.00 1.22 -0.99 2.19 1.35 -1.53 0.59 112.91 115.73 1jxs h THR 34 Ca 0.06 -2.02 0.33 0.00 -0.55 0.00 0.00 66.41 64.23 1jxs h THR 34 Cb 0.81 2.40 -0.15 0.00 -1.73 0.00 0.00 68.15 69.49 1jxs h THR 34 CO -0.00 0.41 0.53 0.50 -0.25 0.00 0.00 175.52 176.71 1jxs h LYS 35 N -1.00 0.26 0.00 4.72 1.63 -1.41 0.28 116.57 121.05 1jxs h LYS 35 Ca -0.07 -0.02 -0.01 0.00 -0.85 0.00 0.00 60.65 59.70 1jxs h LYS 35 Cb 0.88 -0.06 -0.00 0.00 -0.60 0.00 0.00 32.23 32.44 1jxs h LYS 35 CO -0.04 0.17 -1.96 0.09 -3.45 0.00 0.00 179.45 174.26 1jxs n ASN 36 N -5.10 0.26 -3.29 4.20 3.02 -1.14 -4.71 115.26 108.50 1jxs n ASN 36 Ca 0.32 0.00 -0.24 0.00 -0.03 0.00 0.00 54.58 54.62 1jxs n ASN 36 Cb 0.99 1.92 -0.08 0.00 -0.61 0.00 0.00 39.78 42.00 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 -2.24 -1.16 1.80 3.10 4.01 0.21 -4.84 117.16 118.03 1jxs n TYR 37 Ca -0.05 -3.14 0.00 0.00 -0.16 0.00 0.00 57.90 54.55 1jxs n TYR 37 Cb 0.56 0.30 0.00 0.00 -0.31 0.00 0.00 39.34 39.89 1jxs n TYR 37 CO 0.00 0.00 0.00 -0.35 -0.46 0.00 0.00 176.86 176.05 1jxs n PRO 38 N 2.59 0.95 -0.05 -0.72 -0.04 0.65 -3.45 135.00 134.92 1jxs n PRO 38 Ca 0.27 0.00 -0.16 0.00 -0.04 0.00 0.00 63.50 63.57 1jxs n PRO 38 Cb 0.50 -1.05 -0.06 0.00 -0.04 0.00 0.00 33.50 32.85 1jxs n PRO 38 CO 0.00 0.00 0.00 -0.92 -0.04 0.00 0.00 175.50 174.54 1jxs h TYR 39 N 0.01 1.02 -0.19 0.54 3.20 -1.85 -3.21 116.97 116.48 1jxs h TYR 39 Ca 0.00 -0.40 0.05 0.00 3.14 0.00 0.00 58.73 61.52 1jxs h TYR 39 Cb 0.05 -0.18 -0.05 0.00 1.54 0.00 0.00 36.73 38.09 1jxs h TYR 39 CO 0.00 1.22 -0.12 1.88 -1.64 0.00 0.00 178.16 179.50 1jxs h TYR 40 N 0.53 -0.29 -0.96 -3.82 0.05 -1.91 -3.36 116.97 107.21 1jxs h TYR 40 Ca -0.01 0.02 -0.23 0.00 0.05 0.00 0.00 58.73 58.56 1jxs h TYR 40 Cb 1.21 0.16 0.00 0.00 1.01 0.00 0.00 36.73 39.12 1jxs h TYR 40 CO 0.08 -0.18 0.81 0.54 -1.05 0.00 0.00 178.16 178.36 1jxs n ARG 41 N -5.27 0.79 0.08 4.88 5.12 -1.21 -3.86 116.66 117.18 1jxs n ARG 41 Ca -0.02 -0.44 0.00 0.00 -1.93 0.00 0.00 57.85 55.46 1jxs n ARG 41 Cb 0.19 -3.58 0.00 0.00 -1.16 0.00 0.00 32.46 27.91 1jxs n ARG 41 CO 0.00 0.00 0.00 2.41 -1.93 0.00 0.00 177.63 178.11 1jxs n THR 42 N 8.42 0.00 -2.00 0.55 -1.04 -1.26 -4.99 114.28 113.96 1jxs n THR 42 Ca 0.42 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 62.43 1jxs n THR 42 Cb 0.49 0.00 0.00 0.00 -1.82 0.00 0.00 70.33 69.00 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 -2.77 1.99 -3.65 2.41 0.00 -1.25 -5.03 120.51 112.20 1jxs n ALA 43 Ca 0.00 -0.24 -0.38 0.00 0.00 0.00 0.00 53.44 52.81 1jxs n ALA 43 Cb 0.00 -0.12 -0.08 0.00 0.00 0.00 0.00 19.45 19.25 1jxs n ALA 43 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.50 177.84 1jxs s ASP 44 N -0.24 5.53 -0.24 0.00 2.15 -1.25 -4.90 116.67 117.72 1jxs s ASP 44 Ca 0.00 -2.91 0.03 0.00 0.43 0.00 0.00 52.55 50.10 1jxs s ASP 44 Cb 0.00 -1.92 0.37 0.00 -0.30 0.00 0.00 42.92 41.08 1jxs s ASP 44 CO 0.00 -0.38 1.48 1.17 -0.17 0.00 0.00 175.17 177.26 1jxs n LYS 45 N 3.46 1.81 0.00 4.34 4.81 -1.26 -4.43 118.16 126.88 1jxs n LYS 45 Ca 0.10 -1.65 0.00 0.00 -0.87 0.00 0.00 58.31 55.89 1jxs n LYS 45 Cb 0.39 -1.67 0.00 0.00 0.02 0.00 0.00 35.03 33.77 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 -0.34 0.50 0.54 3.14 0.00 -1.26 -4.33 105.19 103.44 1jxs n GLY 46 Ca 0.31 0.00 0.34 0.00 0.00 0.00 0.00 46.02 46.68 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 0.00 0.00 0.00 1.61 5.08 -1.97 -2.40 115.95 118.26 1jxs h TRP 47 Ca 0.00 0.00 0.00 0.00 1.08 0.00 0.00 58.89 59.97 1jxs h TRP 47 Cb 0.00 0.00 0.00 0.00 -3.00 0.00 0.00 29.16 26.16 1jxs h TRP 47 CO 0.00 0.00 0.00 1.04 -1.28 0.00 0.00 178.44 178.20 1jxs n GLN 48 N -3.84 0.00 0.21 0.12 1.13 -1.26 -1.16 117.38 112.58 1jxs n GLN 48 Ca 0.25 0.00 0.12 0.00 -1.94 0.00 0.00 57.00 55.43 1jxs n GLN 48 Cb 1.33 -0.39 0.65 0.00 0.11 0.00 0.00 30.24 31.94 1jxs n GLN 48 CO 0.00 0.00 0.00 -0.91 -1.44 0.00 0.00 177.06 174.71 1jxs h ASN 49 N 0.00 0.00 -0.73 1.08 4.21 -1.76 -1.56 115.58 116.82 1jxs h ASN 49 Ca 0.00 0.00 0.09 0.00 1.21 0.00 0.00 56.30 57.60 1jxs h ASN 49 Cb 0.00 0.00 -0.05 0.00 -1.12 0.00 0.00 38.32 37.15 1jxs h ASN 49 CO 0.00 0.00 0.48 -1.28 -1.29 0.00 0.00 177.43 175.34 1jxs h SER 50 N 0.00 0.59 0.34 5.81 0.87 -0.61 -2.51 113.55 118.04 1jxs h SER 50 Ca 0.00 0.01 -0.00 0.00 -1.23 0.00 0.00 61.79 60.57 1jxs h SER 50 Cb 0.25 -0.11 -0.03 0.00 -0.44 0.00 0.00 62.40 62.08 1jxs h SER 50 CO 0.00 0.36 -0.39 0.40 -0.53 0.00 0.00 176.83 176.66 1jxs h ILE 51 N 0.65 0.21 -1.45 2.23 1.08 -0.47 0.73 117.51 120.48 1jxs h ILE 51 Ca 0.33 0.00 0.43 0.00 -0.39 0.00 0.00 64.86 65.23 1jxs h ILE 51 Cb 0.44 0.21 -0.08 0.00 -3.07 0.00 0.00 36.82 34.31 1jxs h ILE 51 CO -0.12 0.00 1.01 -0.09 -0.69 0.00 0.00 178.15 178.27 1jxs h ARG 52 N -0.77 0.06 -0.47 2.37 2.43 -1.64 0.57 114.38 116.92 1jxs h ARG 52 Ca -0.02 -0.00 -0.02 0.00 -0.81 0.00 0.00 59.98 59.13 1jxs h ARG 52 Cb 0.71 -0.01 -0.02 0.00 -0.42 0.00 0.00 29.97 30.22 1jxs h ARG 52 CO -0.09 0.04 0.23 1.25 -1.51 0.00 0.00 179.97 179.89 1jxs h HIS 53 N 0.06 0.68 -0.11 2.20 2.76 -0.83 -1.16 115.15 118.75 1jxs h HIS 53 Ca 0.75 -0.03 0.00 0.00 -2.20 0.00 0.00 60.37 58.89 1jxs h HIS 53 Cb 2.74 -0.21 0.00 0.00 1.55 0.00 0.00 27.41 31.49 1jxs h HIS 53 CO -0.00 0.54 0.00 0.27 -1.30 0.00 0.00 177.93 177.44 1jxs n ASN 54 N -4.63 0.89 -0.12 3.26 0.23 0.20 -3.14 115.26 111.94 1jxs n ASN 54 Ca 0.01 -2.03 -0.24 0.00 -0.53 0.00 0.00 54.58 51.79 1jxs n ASN 54 Cb 0.11 -0.18 -0.09 0.00 -2.08 0.00 0.00 39.78 37.54 1jxs n ASN 54 CO 0.00 0.00 0.00 0.18 -0.93 0.00 0.00 177.26 176.51 1jxs n LEU 55 N -0.10 1.93 -0.04 -4.53 7.99 -0.45 -3.87 117.00 117.92 1jxs n LEU 55 Ca 0.04 0.37 -0.13 0.00 -0.01 0.00 0.00 56.01 56.28 1jxs n LEU 55 Cb 0.17 -0.85 -0.08 0.00 -0.11 0.00 0.00 43.42 42.55 1jxs n LEU 55 CO 0.03 0.35 0.59 -1.28 -1.51 0.00 0.00 177.39 175.57 1jxs h SER 56 N -1.00 0.31 -0.70 -1.43 0.87 -1.61 -3.09 113.55 106.90 1jxs h SER 56 Ca -0.50 -0.51 0.14 0.00 -1.23 0.00 0.00 61.79 59.69 1jxs h SER 56 Cb 1.41 -0.09 -0.13 0.00 -0.44 0.00 0.00 62.40 63.15 1jxs h SER 56 CO -0.30 0.76 -0.18 0.25 -0.53 0.00 0.00 176.83 176.83 1jxs h LEU 57 N -0.12 -0.65 -8.31 2.23 7.12 -1.78 -3.22 115.31 110.58 1jxs h LEU 57 Ca 0.01 0.21 -0.74 0.00 0.13 0.00 0.00 57.88 57.50 1jxs h LEU 57 Cb 0.68 0.43 -0.22 0.00 -0.53 0.00 0.00 40.66 41.02 1jxs h LEU 57 CO 0.03 -0.23 -0.33 0.20 -0.13 0.00 0.00 178.44 177.98 1jxs s ASN 58 N -5.24 6.14 0.00 1.25 0.01 -1.17 -4.90 114.94 111.03 1jxs s ASN 58 Ca -0.14 -1.32 0.11 0.00 -0.71 0.00 0.00 52.86 50.80 1jxs s ASN 58 Cb 0.21 -2.18 0.66 0.00 0.41 0.00 0.00 41.25 40.35 1jxs s ASN 58 CO 0.74 -0.64 1.29 0.54 -1.51 0.00 0.00 177.10 177.52 1jxs n ARG 59 N 5.20 0.82 -0.56 -0.60 1.74 -1.22 -3.89 116.66 118.15 1jxs n ARG 59 Ca -0.12 0.00 0.44 0.00 -0.77 0.00 0.00 57.85 57.40 1jxs n ARG 59 Cb 0.44 -1.21 0.70 0.00 -1.02 0.00 0.00 32.46 31.37 1jxs n ARG 59 CO 0.00 0.00 0.00 0.66 -1.52 0.00 0.00 177.63 176.77 1jxs n TYR 60 N -0.71 0.29 -3.27 -1.55 4.01 -1.26 -4.30 117.16 110.37 1jxs n TYR 60 Ca 0.08 0.29 -0.20 0.00 -0.16 0.00 0.00 57.90 57.91 1jxs n TYR 60 Cb 0.04 -0.74 0.02 0.00 -0.31 0.00 0.00 39.34 38.35 1jxs n TYR 60 CO 0.00 0.00 0.00 -0.06 -0.46 0.00 0.00 176.86 176.34 1jxs s PHE 61 N -4.89 2.08 -0.55 -0.72 0.40 -1.25 -3.12 117.98 109.92 1jxs s PHE 61 Ca -0.06 -0.61 -0.02 0.00 -0.60 0.00 0.00 56.93 55.65 1jxs s PHE 61 Cb 0.26 -2.20 0.14 0.00 0.51 0.00 0.00 43.02 41.74 1jxs s PHE 61 CO 0.79 -0.64 0.35 0.96 0.70 0.00 0.00 175.22 177.39 1jxs s ILE 62 N -2.56 3.42 -0.52 0.64 -4.36 0.37 -4.78 121.20 113.41 1jxs s ILE 62 Ca 0.53 -2.79 -0.28 0.00 -0.26 0.00 0.00 60.65 57.85 1jxs s ILE 62 Cb -0.06 -3.28 0.01 0.00 1.25 0.00 0.00 42.46 40.38 1jxs s ILE 62 CO 0.32 -0.82 1.46 -1.59 0.24 0.00 0.00 174.94 174.56 1jxs s LYS 63 N 0.21 3.32 -0.42 0.37 0.00 -1.20 -3.14 119.74 118.87 1jxs s LYS 63 Ca 0.15 0.63 -0.19 0.00 0.00 0.00 0.00 55.97 56.56 1jxs s LYS 63 Cb -0.21 -4.12 0.02 0.00 0.00 0.00 0.00 37.83 33.51 1jxs s LYS 63 CO -0.03 -1.90 0.52 0.14 0.00 0.00 0.00 175.35 174.08 1jxs s VAL 64 N 6.15 4.98 0.58 1.79 -7.23 -0.71 -4.82 120.40 121.14 1jxs s VAL 64 Ca 0.57 -0.13 -0.10 0.00 -1.81 0.00 0.00 61.98 60.51 1jxs s VAL 64 Cb -0.12 -4.10 0.14 0.00 0.56 0.00 0.00 36.38 32.85 1jxs s VAL 64 CO 0.27 -0.48 0.70 -0.81 -0.31 0.00 0.00 175.10 174.46 1jxs n PRO 65 N 5.88 -1.16 -1.78 4.82 -0.04 -1.26 -3.23 135.00 138.23 1jxs n PRO 65 Ca -0.05 -1.09 -0.41 0.00 -0.04 0.00 0.00 63.50 61.91 1jxs n PRO 65 Cb 0.48 -0.80 -0.01 0.00 -0.04 0.00 0.00 33.50 33.13 1jxs n PRO 65 CO 0.00 0.00 0.00 1.03 -0.04 0.00 0.00 175.50 176.49 1jxs s ARG 66 N -4.54 4.10 0.00 0.54 0.52 -1.26 -4.92 118.95 113.39 1jxs s ARG 66 Ca 0.41 2.59 0.00 0.00 -0.52 0.00 0.00 55.73 58.22 1jxs s ARG 66 Cb -0.02 -2.99 0.00 0.00 0.52 0.00 0.00 34.95 32.46 1jxs s ARG 66 CO 0.30 -0.59 0.00 0.45 0.02 0.00 0.00 175.30 175.47 1jxs n SER 67 N 1.19 0.00 -2.49 0.23 2.88 -1.26 -5.03 113.62 109.14 1jxs n SER 67 Ca 0.04 -0.26 -0.31 0.00 -1.33 0.00 0.00 58.87 57.01 1jxs n SER 67 Cb 0.38 0.00 0.02 0.00 -0.75 0.00 0.00 64.21 63.86 1jxs n SER 67 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1jxs n GLN 68 N 0.00 3.21 0.00 -1.46 10.64 -1.26 -4.85 117.38 123.67 1jxs n GLN 68 Ca 0.00 -4.06 0.00 0.00 -1.83 0.00 0.00 57.00 51.11 1jxs n GLN 68 Cb 0.00 -2.26 0.00 0.00 -0.86 0.00 0.00 30.24 27.12 1jxs n GLN 68 CO 0.00 0.00 0.00 0.39 -1.83 0.00 0.00 177.06 175.62 1jxs n GLU 69 N -0.58 0.00 -2.78 2.61 -0.58 -1.26 -5.08 120.64 112.96 1jxs n GLU 69 Ca 0.46 0.00 -0.24 0.00 -0.42 0.00 0.00 57.16 56.96 1jxs n GLU 69 Cb 0.61 0.00 0.02 0.00 -0.57 0.00 0.00 31.44 31.49 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 0.27 3.06 0.93 3.49 8.01 -1.26 -5.09 118.70 128.11 1jxs s GLU 70 Ca 0.00 -0.29 -0.14 0.00 0.01 0.00 0.00 54.97 54.55 1jxs s GLU 70 Cb 0.00 -2.46 0.16 0.00 -4.31 0.00 0.00 34.13 27.52 1jxs s GLU 70 CO 0.00 -0.39 1.22 -1.25 0.01 0.00 0.00 175.26 174.84 1jxs s PRO 71 N -4.70 0.94 0.00 0.39 0.04 -1.26 -4.91 135.00 125.50 1jxs s PRO 71 Ca 0.50 -0.06 0.00 0.00 0.04 0.00 0.00 61.00 61.48 1jxs s PRO 71 Cb -0.10 -1.85 0.00 0.00 0.04 0.00 0.00 34.50 32.59 1jxs s PRO 71 CO 0.41 -2.27 0.00 0.41 0.04 0.00 0.00 177.00 175.59 1jxs n GLY 72 N -2.98 2.90 1.90 0.56 0.00 -1.26 -4.91 105.19 101.41 1jxs n GLY 72 Ca 0.11 -1.86 -0.22 0.00 0.00 0.00 0.00 46.02 44.05 1jxs n GLY 72 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1jxs n LYS 73 N 0.12 3.37 -3.89 1.61 5.02 -1.26 -5.00 118.16 118.12 1jxs n LYS 73 Ca 0.00 -4.03 -0.09 0.00 -2.02 0.00 0.00 58.31 52.17 1jxs n LYS 73 Cb 0.00 -2.22 -0.01 0.00 -0.02 0.00 0.00 35.03 32.78 1jxs n LYS 73 CO 0.00 0.00 0.00 0.20 -0.52 0.00 0.00 177.40 177.08 1jxs s GLY 74 N -3.45 0.33 0.26 0.72 0.00 -1.26 -5.06 107.32 98.85 1jxs s GLY 74 Ca 0.51 -0.68 -0.19 0.00 0.00 0.00 0.00 44.72 44.36 1jxs s GLY 74 CO 0.03 -0.35 0.75 -0.56 0.00 0.00 0.00 173.10 172.97 1jxs s SER 75 N -3.02 7.01 -0.07 1.64 0.01 -1.26 -4.78 113.70 113.24 1jxs s SER 75 Ca 0.16 1.43 0.03 0.00 1.31 0.00 0.00 55.95 58.89 1jxs s SER 75 Cb -0.04 -2.43 0.01 0.00 0.21 0.00 0.00 66.02 63.77 1jxs s SER 75 CO 0.10 -0.04 -0.16 0.12 0.41 0.00 0.00 173.24 173.67 1jxs s PHE 76 N -1.66 1.78 -0.46 2.43 2.19 -1.20 -4.33 117.98 116.73 1jxs s PHE 76 Ca 0.47 -0.65 -0.10 0.00 0.33 0.00 0.00 56.93 56.97 1jxs s PHE 76 Cb -0.15 -1.24 0.10 0.00 -1.31 0.00 0.00 43.02 40.42 1jxs s PHE 76 CO 0.20 -0.29 0.33 -1.58 1.83 0.00 0.00 175.22 175.71 1jxs s TRP 77 N 0.47 3.37 0.50 10.12 0.52 -0.59 -1.74 118.94 131.59 1jxs s TRP 77 Ca -0.14 -1.64 0.05 0.00 0.02 0.00 0.00 56.10 54.40 1jxs s TRP 77 Cb -0.16 -3.30 0.03 0.00 -1.15 0.00 0.00 33.47 28.90 1jxs s TRP 77 CO 0.05 -0.93 0.69 0.50 0.02 0.00 0.00 176.95 177.28 1jxs s ARG 78 N 1.42 2.59 -0.12 4.98 3.52 -1.19 -2.73 118.95 127.43 1jxs s ARG 78 Ca 0.04 -1.13 -0.18 0.00 -0.13 0.00 0.00 55.73 54.33 1jxs s ARG 78 Cb -0.25 -2.63 -0.04 0.00 -1.56 0.00 0.00 34.95 30.47 1jxs s ARG 78 CO 0.01 -0.57 0.48 -1.50 -0.81 0.00 0.00 175.30 172.91 1jxs s ILE 79 N -2.58 5.19 0.73 4.11 1.10 -1.18 -0.48 121.20 128.09 1jxs s ILE 79 Ca 0.57 0.96 -0.11 0.00 -0.51 0.00 0.00 60.65 61.56 1jxs s ILE 79 Cb -0.09 -3.82 0.03 0.00 0.15 0.00 0.00 42.46 38.73 1jxs s ILE 79 CO 0.36 0.33 1.09 -1.81 -2.11 0.00 0.00 174.94 172.80 1jxs s ASP 80 N 0.61 5.19 0.00 4.50 1.11 -1.18 -4.85 116.67 122.04 1jxs s ASP 80 Ca 0.26 1.22 0.20 0.00 0.18 0.00 0.00 52.55 54.41 1jxs s ASP 80 Cb -0.15 -2.02 1.19 0.00 1.07 0.00 0.00 42.92 43.01 1jxs s ASP 80 CO 0.10 -1.52 1.61 -0.81 1.18 0.00 0.00 175.17 175.74 1jxs n PRO 81 N -3.13 0.73 -1.73 8.23 -0.04 -1.26 -2.82 135.00 134.97 1jxs n PRO 81 Ca 0.07 0.00 0.03 0.00 -0.04 0.00 0.00 63.50 63.56 1jxs n PRO 81 Cb 0.57 -1.43 0.03 0.00 -0.04 0.00 0.00 33.50 32.62 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 -0.93 2.40 0.07 0.55 0.00 -1.26 -4.89 120.51 116.44 1jxs n ALA 82 Ca 0.15 -2.42 0.00 0.00 0.00 0.00 0.00 53.44 51.17 1jxs n ALA 82 Cb 0.07 -0.76 0.00 0.00 0.00 0.00 0.00 19.45 18.75 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 0.31 -0.01 0.00 0.00 7.64 -1.13 -4.88 113.62 115.54 1jxs n SER 83 Ca 0.06 0.22 0.00 0.00 1.01 0.00 0.00 58.87 60.16 1jxs n SER 83 Cb 1.09 0.16 0.00 0.00 -1.01 0.00 0.00 64.21 64.45 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 -3.01 0.00 -0.36 1.43 2.13 -1.18 0.91 120.64 120.57 1jxs n GLU 84 Ca 0.00 0.00 0.28 0.00 0.66 0.00 0.00 57.16 58.10 1jxs n GLU 84 Cb 0.03 -0.27 0.44 0.00 0.27 0.00 0.00 31.44 31.92 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 -0.00 0.05 0.00 4.31 3.41 -1.26 0.10 113.62 120.23 1jxs n SER 85 Ca 0.00 0.66 -0.12 0.00 -0.26 0.00 0.00 58.87 59.15 1jxs n SER 85 Cb 0.00 -0.33 -0.10 0.00 -0.26 0.00 0.00 64.21 63.53 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 -0.09 -0.13 4.33 1.63 0.19 -3.11 116.57 119.39 1jxs h LYS 86 Ca 0.53 0.01 -0.04 0.00 -0.85 0.00 0.00 60.65 60.29 1jxs h LYS 86 Cb 1.96 0.02 -0.00 0.00 -0.60 0.00 0.00 32.23 33.61 1jxs h LYS 86 CO -0.11 0.47 -0.08 1.37 -3.45 0.00 0.00 179.45 177.65 1jxs h LEU 87 N -0.74 0.30 -1.74 5.20 -0.00 0.21 -2.33 115.31 116.22 1jxs h LEU 87 Ca -0.01 -0.43 0.12 0.00 -0.00 0.00 0.00 57.88 57.56 1jxs h LEU 87 Cb 0.59 -0.08 -0.02 0.00 -0.00 0.00 0.00 40.66 41.15 1jxs h LEU 87 CO 0.02 0.66 0.57 0.16 -0.00 0.00 0.00 178.44 179.85 1jxs h ILE 88 N -0.06 0.22 0.21 0.15 -2.65 -1.41 0.69 117.51 114.65 1jxs h ILE 88 Ca 0.03 0.00 -0.32 0.00 1.03 0.00 0.00 64.86 65.59 1jxs h ILE 88 Cb 0.56 0.52 0.04 0.00 -2.05 0.00 0.00 36.82 35.88 1jxs h ILE 88 CO 0.02 0.00 -1.40 -0.08 0.03 0.00 0.00 178.15 176.73 1jxs h GLU 89 N 0.00 0.57 -0.00 0.16 4.81 -1.35 -1.60 114.58 117.17 1jxs h GLU 89 Ca 0.20 -0.90 0.00 0.00 -0.13 0.00 0.00 59.36 58.53 1jxs h GLU 89 Cb 1.34 0.32 0.00 0.00 0.63 0.00 0.00 28.75 31.04 1jxs h GLU 89 CO -0.00 1.42 -0.07 0.94 -0.73 0.00 0.00 179.01 180.57 1jxs n GLN 90 N -3.75 0.33 -0.05 1.92 7.27 0.20 -3.36 117.38 119.93 1jxs n GLN 90 Ca -0.16 -0.05 0.02 0.00 0.07 0.00 0.00 57.00 56.87 1jxs n GLN 90 Cb 1.06 -1.50 -0.16 0.00 2.41 0.00 0.00 30.24 32.06 1jxs n GLN 90 CO 0.00 0.00 0.00 0.00 0.07 0.00 0.00 177.06 177.13 1jxs n ALA 91 N -1.29 2.22 0.33 1.69 0.00 0.13 -4.25 120.51 119.33 1jxs n ALA 91 Ca 0.11 -0.85 -0.02 0.00 0.00 0.00 0.00 53.44 52.69 1jxs n ALA 91 Cb 0.29 -0.47 0.11 0.00 0.00 0.00 0.00 19.45 19.38 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 -2.44 0.82 -3.21 0.00 3.72 -0.61 -4.28 117.46 111.45 1jxs n PHE 92 Ca -0.16 -0.51 -0.24 0.00 -0.05 0.00 0.00 57.45 56.50 1jxs n PHE 92 Cb 0.81 -0.33 -0.06 0.00 -0.94 0.00 0.00 39.48 38.95 1jxs n PHE 92 CO 0.00 0.00 0.00 -2.13 -0.05 0.00 0.00 176.76 174.58 1jxs n ARG 93 N 0.11 1.05 0.00 -1.08 0.63 -1.26 -5.06 116.66 111.06 1jxs n ARG 93 Ca 0.13 -3.47 0.00 0.00 -0.92 0.00 0.00 57.85 53.59 1jxs n ARG 93 Cb 0.69 -1.45 0.00 0.00 0.45 0.00 0.00 32.46 32.15 1jxs n ARG 93 CO 0.00 0.00 0.00 1.17 -2.51 0.00 0.00 177.63 176.29 1jxs n LYS 94 N 1.12 0.08 -3.35 -0.14 4.81 -1.26 -4.89 118.16 114.53 1jxs n LYS 94 Ca 0.23 0.00 -0.39 0.00 -0.87 0.00 0.00 58.31 57.28 1jxs n LYS 94 Cb 0.53 0.00 -0.03 0.00 0.02 0.00 0.00 35.03 35.55 1jxs n LYS 94 CO 0.00 0.00 0.00 0.54 1.17 0.00 0.00 177.40 179.11 1jxs n ARG 95 N -0.63 3.39 -2.71 1.64 1.74 -1.26 -4.74 116.66 114.08 1jxs n ARG 95 Ca 0.00 -4.53 -0.07 0.00 -0.77 0.00 0.00 57.85 52.48 1jxs n ARG 95 Cb 0.00 -2.45 0.09 0.00 -1.02 0.00 0.00 32.46 29.08 1jxs n ARG 95 CO 0.00 0.00 0.00 -2.13 -1.52 0.00 0.00 177.63 173.98 1jxs n ARG 96 N 1.88 0.81 0.00 5.56 0.63 -1.26 -5.05 116.66 119.23 1jxs n ARG 96 Ca 0.25 -1.59 0.00 0.00 -0.92 0.00 0.00 57.85 55.58 1jxs n ARG 96 Cb 0.37 -0.67 0.00 0.00 0.45 0.00 0.00 32.46 32.61 1jxs n ARG 96 CO 0.00 0.00 0.00 -0.35 -2.51 0.00 0.00 177.63 174.77 1jxs n PRO 97 N 0.23 0.00 0.00 -0.14 -0.04 -1.26 -5.22 135.00 128.56 1jxs n PRO 97 Ca 0.01 0.25 0.00 0.00 -0.04 0.00 0.00 63.50 63.72 1jxs n PRO 97 Cb 0.73 -0.79 0.00 0.00 -0.04 0.00 0.00 33.50 33.40 1jxs n PRO 97 CO 0.00 0.00 0.00 2.89 -0.04 0.00 0.00 175.50 178.35