#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 -0.22 -2.42 1.67 2.88 -1.26 -5.01 113.62 109.26 1jxs n SER 2 Ca 0.00 -0.79 -0.20 0.00 -1.33 0.00 0.00 58.87 56.55 1jxs n SER 2 Cb 0.00 0.09 0.02 0.00 -0.75 0.00 0.00 64.21 63.56 1jxs n SER 2 CO 0.00 0.00 0.00 1.17 -1.23 0.00 0.00 175.04 174.98 1jxs n LYS 3 N -0.14 2.91 -1.73 -1.46 4.81 -1.26 -4.41 118.16 116.88 1jxs n LYS 3 Ca -0.04 -4.09 -0.30 0.00 -0.87 0.00 0.00 58.31 53.01 1jxs n LYS 3 Cb 0.45 -2.02 0.18 0.00 0.02 0.00 0.00 35.03 33.66 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 -3.51 0.54 -0.67 1.64 0.04 -1.26 -4.95 135.00 126.83 1jxs s PRO 4 Ca 0.43 -0.20 -0.27 0.00 0.04 0.00 0.00 61.00 61.00 1jxs s PRO 4 Cb 0.40 -1.81 0.01 0.00 0.04 0.00 0.00 34.50 33.14 1jxs s PRO 4 CO -0.07 -2.51 1.53 -1.25 0.04 0.00 0.00 177.00 174.74 1jxs s PRO 5 N -5.69 2.97 0.00 0.56 0.04 -1.26 -4.63 135.00 127.00 1jxs s PRO 5 Ca 0.71 0.19 0.00 0.00 0.04 0.00 0.00 61.00 61.93 1jxs s PRO 5 Cb -0.07 -4.26 0.00 0.00 0.04 0.00 0.00 34.50 30.21 1jxs s PRO 5 CO 0.53 -2.37 0.00 0.98 0.04 0.00 0.00 177.00 176.18 1jxs n TYR 6 N 10.79 0.00 0.00 0.56 9.36 -1.26 -4.91 117.16 131.70 1jxs n TYR 6 Ca 0.11 0.00 0.00 0.00 3.32 0.00 0.00 57.90 61.33 1jxs n TYR 6 Cb 0.50 0.00 0.00 0.00 -0.63 0.00 0.00 39.34 39.21 1jxs n TYR 6 CO 0.00 0.00 0.00 0.43 0.22 0.00 0.00 176.86 177.51 1jxs n SER 7 N 0.00 0.00 0.00 2.98 7.64 -1.26 -4.79 113.62 118.19 1jxs n SER 7 Ca 0.00 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.88 1jxs n SER 7 Cb 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.20 1jxs n SER 7 CO 0.00 0.00 0.00 -1.22 -3.01 0.00 0.00 175.04 170.81 1jxs n TYR 8 N -0.47 0.00 0.00 1.43 4.01 -1.26 -0.93 117.16 119.94 1jxs n TYR 8 Ca 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 57.90 57.74 1jxs n TYR 8 Cb 0.00 -0.43 0.00 0.00 -0.31 0.00 0.00 39.34 38.60 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 -3.43 0.00 0.25 -0.72 0.00 -1.26 -4.01 120.51 111.34 1jxs n ALA 9 Ca 0.00 -0.09 0.08 0.00 0.00 0.00 0.00 53.44 53.43 1jxs n ALA 9 Cb 0.00 0.00 0.28 0.00 0.00 0.00 0.00 19.45 19.73 1jxs n ALA 9 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 177.50 176.94 1jxs h GLN 10 N 0.00 0.00 0.03 0.00 -0.00 -1.64 -1.29 115.11 112.21 1jxs h GLN 10 Ca 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 58.65 58.65 1jxs h GLN 10 Cb 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 27.48 27.48 1jxs h GLN 10 CO 0.00 0.00 -0.02 -0.07 -0.00 0.00 0.00 178.83 178.74 1jxs h LEU 11 N 0.00 -0.04 -2.16 0.06 3.38 -1.22 -3.00 115.31 112.32 1jxs h LEU 11 Ca 0.07 -0.46 -0.01 0.00 0.09 0.00 0.00 57.88 57.58 1jxs h LEU 11 Cb 1.77 0.01 -0.00 0.00 0.09 0.00 0.00 40.66 42.53 1jxs h LEU 11 CO -0.00 0.67 -0.04 0.16 0.09 0.00 0.00 178.44 179.32 1jxs h ILE 12 N -0.98 0.75 0.00 1.22 3.07 -1.38 -0.67 117.51 119.52 1jxs h ILE 12 Ca -0.00 -0.14 0.00 0.00 1.55 0.00 0.00 64.86 66.27 1jxs h ILE 12 Cb 0.49 1.08 0.00 0.00 -0.27 0.00 0.00 36.82 38.12 1jxs h ILE 12 CO 0.01 0.04 0.00 0.52 -1.05 0.00 0.00 178.15 177.66 1jxs n VAL 13 N -4.09 0.00 0.04 0.16 0.31 -0.99 -2.76 118.33 111.01 1jxs n VAL 13 Ca -0.03 1.16 -0.12 0.00 -0.01 0.00 0.00 64.34 65.34 1jxs n VAL 13 Cb 0.12 -2.16 -0.06 0.00 -0.91 0.00 0.00 33.84 30.84 1jxs n VAL 13 CO 0.00 0.00 0.00 0.06 -1.32 0.00 0.00 176.83 175.57 1jxs h GLN 14 N 0.00 -0.50 -1.62 5.55 3.07 -1.44 -0.87 115.11 119.31 1jxs h GLN 14 Ca 0.00 0.03 0.48 0.00 0.09 0.00 0.00 58.65 59.26 1jxs h GLN 14 Cb 0.00 0.11 -0.08 0.00 0.08 0.00 0.00 27.48 27.59 1jxs h GLN 14 CO 0.00 -0.33 1.15 0.00 0.09 0.00 0.00 178.83 179.73 1jxs n ALA 15 N -2.86 1.56 -0.10 0.06 0.00 -0.27 0.15 120.51 119.06 1jxs n ALA 15 Ca -0.05 0.60 -0.15 0.00 0.00 0.00 0.00 53.44 53.85 1jxs n ALA 15 Cb 0.35 -0.97 -0.06 0.00 0.00 0.00 0.00 19.45 18.77 1jxs n ALA 15 CO 0.00 0.00 0.00 1.51 0.00 0.00 0.00 177.50 179.01 1jxs n ILE 16 N -3.80 1.49 0.21 0.00 0.13 -0.43 -3.65 119.36 113.30 1jxs n ILE 16 Ca 0.38 0.03 -0.09 0.00 -1.10 0.00 0.00 62.75 61.97 1jxs n ILE 16 Cb 1.68 -2.20 -0.04 0.00 -0.84 0.00 0.00 39.64 38.23 1jxs n ILE 16 CO 0.00 0.00 0.00 0.74 2.80 0.00 0.00 176.55 180.09 1jxs h THR 17 N -1.00 0.00 -1.53 9.51 2.02 0.03 -2.88 112.91 119.06 1jxs h THR 17 Ca -0.22 -0.35 0.45 0.00 0.77 0.00 0.00 66.41 67.06 1jxs h THR 17 Cb 1.02 0.00 -0.08 0.00 -1.74 0.00 0.00 68.15 67.35 1jxs h THR 17 CO -0.13 0.00 1.08 -0.03 0.37 0.00 0.00 175.52 176.80 1jxs h MET 18 N -0.91 0.04 -6.90 6.66 1.85 0.12 -3.39 114.93 112.40 1jxs h MET 18 Ca -0.06 -0.00 -0.51 0.00 -0.61 0.00 0.00 59.70 58.52 1jxs h MET 18 Cb 0.43 -0.01 0.05 0.00 0.43 0.00 0.00 31.60 32.50 1jxs h MET 18 CO 0.09 0.03 0.54 0.00 -0.40 0.00 0.00 176.91 177.17 1jxs s ALA 19 N -5.02 3.30 -1.60 0.39 0.00 -1.07 -4.89 121.76 112.87 1jxs s ALA 19 Ca -0.06 1.04 0.00 0.00 0.00 0.00 0.00 51.96 52.94 1jxs s ALA 19 Cb 0.26 -3.40 0.00 0.00 0.00 0.00 0.00 23.12 19.98 1jxs s ALA 19 CO 0.85 -0.50 0.72 -0.35 0.00 0.00 0.00 175.76 176.48 1jxs n PRO 20 N 0.49 0.90 0.00 0.00 -0.04 -1.26 -3.02 135.00 132.07 1jxs n PRO 20 Ca 0.02 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.48 1jxs n PRO 20 Cb 0.45 -1.18 0.00 0.00 -0.04 0.00 0.00 33.50 32.73 1jxs n PRO 20 CO 0.00 0.00 0.00 -3.47 -0.04 0.00 0.00 175.50 171.99 1jxs n ASP 21 N -0.28 2.87 0.00 3.54 -0.08 -1.26 -4.98 116.55 116.36 1jxs n ASP 21 Ca 0.00 -0.18 0.00 0.00 -1.51 0.00 0.00 54.79 53.10 1jxs n ASP 21 Cb 0.09 0.94 0.00 0.00 2.34 0.00 0.00 41.12 44.49 1jxs n ASP 21 CO 0.00 0.00 0.00 1.17 0.12 0.00 0.00 177.20 178.49 1jxs n LYS 22 N -1.23 -0.13 -4.28 -0.67 4.81 -1.17 -4.95 118.16 110.55 1jxs n LYS 22 Ca 0.00 0.03 -0.18 0.00 -0.87 0.00 0.00 58.31 57.30 1jxs n LYS 22 Cb 0.00 -3.37 -0.14 0.00 0.02 0.00 0.00 35.03 31.54 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 -0.46 0.70 -0.03 1.64 -0.21 -1.26 -3.07 119.66 116.96 1jxs s GLN 23 Ca 0.00 -0.47 -0.09 0.00 0.02 0.00 0.00 55.36 54.82 1jxs s GLN 23 Cb 0.00 -0.65 0.01 0.00 1.00 0.00 0.00 33.01 33.38 1jxs s GLN 23 CO 0.00 0.17 0.19 -1.17 -2.12 0.00 0.00 175.29 172.36 1jxs s LEU 24 N -0.64 1.30 0.83 2.90 1.98 -0.79 -4.89 118.68 119.37 1jxs s LEU 24 Ca 0.01 0.09 -0.12 0.00 -2.89 0.00 0.00 54.13 51.21 1jxs s LEU 24 Cb -0.05 0.79 0.10 0.00 0.66 0.00 0.00 46.19 47.68 1jxs s LEU 24 CO 0.00 -0.27 1.18 0.28 -1.89 0.00 0.00 176.35 175.66 1jxs s THR 25 N -0.78 2.00 0.21 3.68 -1.32 -1.26 -1.63 115.64 116.53 1jxs s THR 25 Ca -0.09 0.00 -0.09 0.00 -1.21 0.00 0.00 61.69 60.30 1jxs s THR 25 Cb -0.05 -2.96 0.16 0.00 -1.51 0.00 0.00 72.50 68.13 1jxs s THR 25 CO 0.01 0.00 1.85 0.25 -2.21 0.00 0.00 174.62 174.53 1jxs h LEU 26 N -1.16 0.76 -1.70 9.08 6.46 -1.94 0.15 115.31 126.96 1jxs h LEU 26 Ca -0.47 -0.00 0.31 0.00 -0.12 0.00 0.00 57.88 57.60 1jxs h LEU 26 Cb 1.32 -0.16 -0.07 0.00 -0.73 0.00 0.00 40.66 41.02 1jxs h LEU 26 CO 0.64 0.52 0.76 0.78 -0.62 0.00 0.00 178.44 180.52 1jxs h ASN 27 N 0.90 0.20 -0.40 1.25 2.35 -1.93 -2.45 115.58 115.51 1jxs h ASN 27 Ca 0.30 0.04 0.04 0.00 -0.55 0.00 0.00 56.30 56.12 1jxs h ASN 27 Cb 0.02 0.01 -0.05 0.00 0.05 0.00 0.00 38.32 38.36 1jxs h ASN 27 CO -0.11 0.03 -0.24 0.61 -1.65 0.00 0.00 177.43 176.07 1jxs n GLY 28 N -1.63 -2.02 0.40 2.83 0.00 0.51 0.44 105.19 105.72 1jxs n GLY 28 Ca 0.25 0.66 -0.06 0.00 0.00 0.00 0.00 46.02 46.87 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 0.02 0.27 -0.61 1.08 -1.62 0.36 117.51 117.01 1jxs h ILE 29 Ca 0.06 0.00 0.01 0.00 -0.39 0.00 0.00 64.86 64.54 1jxs h ILE 29 Cb 0.16 0.02 -0.03 0.00 -3.07 0.00 0.00 36.82 33.90 1jxs h ILE 29 CO -0.38 0.00 -0.38 1.88 -0.69 0.00 0.00 178.15 178.59 1jxs h TYR 30 N -0.05 -1.03 0.00 1.37 0.05 -0.18 0.52 116.97 117.66 1jxs h TYR 30 Ca 0.24 0.01 0.00 0.00 0.05 0.00 0.00 58.73 59.03 1jxs h TYR 30 Cb 0.52 0.42 0.00 0.00 1.01 0.00 0.00 36.73 38.67 1jxs h TYR 30 CO -0.91 -0.50 0.00 2.41 -1.05 0.00 0.00 178.16 178.11 1jxs n THR 31 N -5.46 0.00 0.00 -2.88 -1.04 -0.46 -2.55 114.28 101.89 1jxs n THR 31 Ca -0.09 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 61.92 1jxs n THR 31 Cb 0.37 -0.74 0.00 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 -1.00 0.00 -0.37 -1.42 -0.00 0.12 -3.77 115.22 108.78 1jxs n HIS 32 Ca 0.12 0.00 0.31 0.00 -0.00 0.00 0.00 57.72 58.15 1jxs n HIS 32 Cb 0.06 0.00 0.58 0.00 -0.00 0.00 0.00 29.99 30.62 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 0.00 0.13 -0.18 3.57 -0.00 -1.07 0.74 117.51 120.70 1jxs h ILE 33 Ca 0.00 -0.04 -0.03 0.00 -0.00 0.00 0.00 64.86 64.79 1jxs h ILE 33 Cb 0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 36.82 36.81 1jxs h ILE 33 CO 0.00 0.02 -0.00 0.71 -0.00 0.00 0.00 178.15 178.88 1jxs h THR 34 N 0.13 1.25 -0.84 2.19 1.35 -1.65 -0.64 112.91 114.69 1jxs h THR 34 Ca 0.81 -0.86 0.24 0.00 -0.55 0.00 0.00 66.41 66.04 1jxs h THR 34 Cb 2.20 1.46 -0.04 0.00 -1.73 0.00 0.00 68.15 70.04 1jxs h THR 34 CO -0.60 0.26 0.60 0.50 -0.25 0.00 0.00 175.52 176.03 1jxs h LYS 35 N 0.08 0.06 0.00 4.72 1.63 0.40 -3.36 116.57 120.09 1jxs h LYS 35 Ca 0.05 -0.00 0.00 0.00 -0.85 0.00 0.00 60.65 59.85 1jxs h LYS 35 Cb 0.39 -0.01 0.00 0.00 -0.60 0.00 0.00 32.23 32.01 1jxs h LYS 35 CO 0.01 0.04 0.00 0.09 -3.45 0.00 0.00 179.45 176.14 1jxs n ASN 36 N -4.32 0.00 -4.59 4.20 3.02 -0.90 -4.86 115.26 107.81 1jxs n ASN 36 Ca 0.17 0.00 -0.43 0.00 -0.03 0.00 0.00 54.58 54.30 1jxs n ASN 36 Cb 0.87 0.00 -0.03 0.00 -0.61 0.00 0.00 39.78 40.01 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 0.00 1.89 1.40 3.10 4.01 -0.30 -4.79 117.16 122.48 1jxs n TYR 37 Ca 0.00 -0.09 0.13 0.00 -0.16 0.00 0.00 57.90 57.78 1jxs n TYR 37 Cb 0.00 -2.71 0.71 0.00 -0.31 0.00 0.00 39.34 37.03 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 8.78 0.53 -2.51 -0.72 -0.04 -1.26 -4.16 135.00 135.62 1jxs n PRO 38 Ca 0.31 0.03 -0.43 0.00 -0.04 0.00 0.00 63.50 63.37 1jxs n PRO 38 Cb 0.45 -1.50 0.00 0.00 -0.04 0.00 0.00 33.50 32.41 1jxs n PRO 38 CO 0.00 0.00 0.00 0.98 -0.04 0.00 0.00 175.50 176.44 1jxs n TYR 39 N -1.20 3.06 0.00 0.54 4.19 -1.26 -4.16 117.16 118.33 1jxs n TYR 39 Ca 0.15 -2.83 0.00 0.00 3.31 0.00 0.00 57.90 58.53 1jxs n TYR 39 Cb 0.18 -1.86 0.00 0.00 0.49 0.00 0.00 39.34 38.14 1jxs n TYR 39 CO 0.00 0.00 0.00 0.66 0.91 0.00 0.00 176.86 178.43 1jxs n TYR 40 N 3.63 -0.79 -1.83 2.98 4.01 -1.26 -4.29 117.16 119.61 1jxs n TYR 40 Ca 0.37 0.00 -0.38 0.00 -0.16 0.00 0.00 57.90 57.73 1jxs n TYR 40 Cb 0.36 0.16 -0.02 0.00 -0.31 0.00 0.00 39.34 39.54 1jxs n TYR 40 CO 0.00 0.00 0.00 -2.13 -0.46 0.00 0.00 176.86 174.27 1jxs n ARG 41 N -1.80 4.25 0.00 -0.72 0.00 -1.26 -3.96 116.66 113.16 1jxs n ARG 41 Ca 0.00 -3.14 0.00 0.00 -0.00 0.00 0.00 57.85 54.71 1jxs n ARG 41 Cb 0.00 -2.60 0.00 0.00 0.00 0.00 0.00 32.46 29.86 1jxs n ARG 41 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.63 177.88 1jxs n THR 42 N 1.94 0.00 -1.77 5.15 -2.24 -1.26 -4.99 114.28 111.11 1jxs n THR 42 Ca 0.64 0.00 -0.01 0.00 -2.27 0.00 0.00 64.05 62.41 1jxs n THR 42 Cb 0.28 -0.73 -0.00 0.00 -2.10 0.00 0.00 70.33 67.78 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 -2.48 -1.06 -3.88 6.98 0.00 -1.26 -5.08 120.51 113.74 1jxs n ALA 43 Ca 0.00 -0.08 -0.30 0.00 0.00 0.00 0.00 53.44 53.06 1jxs n ALA 43 Cb 0.32 -0.32 -0.12 0.00 0.00 0.00 0.00 19.45 19.33 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 -0.11 4.79 -0.27 0.00 1.01 -1.25 -4.92 116.67 115.91 1jxs s ASP 44 Ca 0.00 -3.43 0.00 0.00 0.71 0.00 0.00 52.55 49.84 1jxs s ASP 44 Cb 0.01 -1.69 0.25 0.00 1.01 0.00 0.00 42.92 42.51 1jxs s ASP 44 CO -0.00 -0.18 1.77 1.17 0.21 0.00 0.00 175.17 178.14 1jxs n LYS 45 N 2.59 1.70 -0.08 8.23 4.81 -1.26 -4.30 118.16 129.85 1jxs n LYS 45 Ca 0.13 -1.49 -0.08 0.00 -0.87 0.00 0.00 58.31 56.00 1jxs n LYS 45 Cb 0.34 -1.58 -0.03 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 0.10 -0.52 0.29 3.14 0.00 -1.26 -4.46 105.19 102.47 1jxs n GLY 46 Ca 0.29 -0.30 0.15 0.00 0.00 0.00 0.00 46.02 46.16 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 -0.91 0.00 0.00 1.61 5.08 -1.96 -3.04 115.95 116.72 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 0.91 0.00 0.00 0.00 -3.00 0.00 0.00 29.16 27.07 1jxs h TRP 47 CO -0.39 0.04 0.00 1.04 -1.28 0.00 0.00 178.44 177.85 1jxs n GLN 48 N -3.70 0.00 0.26 0.12 6.02 -1.26 -0.75 117.38 118.08 1jxs n GLN 48 Ca -0.03 0.27 0.12 0.00 -0.01 0.00 0.00 57.00 57.36 1jxs n GLN 48 Cb 0.14 -0.79 0.73 0.00 1.02 0.00 0.00 30.24 31.35 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 0.17 1.08 4.21 -1.84 -1.87 115.58 117.33 1jxs h ASN 49 Ca 0.00 0.00 0.00 0.00 1.21 0.00 0.00 56.30 57.51 1jxs h ASN 49 Cb 0.00 0.00 0.00 0.00 -1.12 0.00 0.00 38.32 37.20 1jxs h ASN 49 CO 0.00 0.10 0.00 -1.28 -1.29 0.00 0.00 177.43 174.96 1jxs h SER 50 N 0.00 0.00 0.43 5.81 0.87 -1.19 -2.06 113.55 117.41 1jxs h SER 50 Ca -0.00 0.00 -0.31 0.00 -1.23 0.00 0.00 61.79 60.25 1jxs h SER 50 Cb 0.26 0.00 0.02 0.00 -0.44 0.00 0.00 62.40 62.24 1jxs h SER 50 CO 0.01 0.00 -1.40 -0.29 -0.53 0.00 0.00 176.83 174.62 1jxs h ILE 51 N 0.00 1.35 -0.10 2.23 6.09 -0.06 -3.22 117.51 123.80 1jxs h ILE 51 Ca 0.00 -2.85 -0.04 0.00 -1.37 0.00 0.00 64.86 60.60 1jxs h ILE 51 Cb 0.08 2.97 -0.01 0.00 0.47 0.00 0.00 36.82 40.34 1jxs h ILE 51 CO 0.00 0.85 -0.11 -0.09 -3.07 0.00 0.00 178.15 175.72 1jxs h ARG 52 N 0.11 0.15 -0.22 2.19 2.43 -1.51 -0.56 114.38 116.97 1jxs h ARG 52 Ca -0.21 -0.03 0.07 0.00 -0.81 0.00 0.00 59.98 59.00 1jxs h ARG 52 Cb 2.08 -0.02 -0.01 0.00 -0.42 0.00 0.00 29.97 31.59 1jxs h ARG 52 CO 0.23 0.27 0.40 1.25 -1.51 0.00 0.00 179.97 180.62 1jxs h HIS 53 N 0.14 0.00 0.16 2.20 2.76 -1.54 0.74 115.15 119.61 1jxs h HIS 53 Ca 0.03 0.00 -0.32 0.00 -2.20 0.00 0.00 60.37 57.88 1jxs h HIS 53 Cb 0.30 0.00 0.00 0.00 1.55 0.00 0.00 27.41 29.26 1jxs h HIS 53 CO 0.00 0.00 -1.59 -0.91 -1.30 0.00 0.00 177.93 174.13 1jxs h ASN 54 N 0.00 0.52 -0.23 3.26 -0.26 -1.25 -1.95 115.58 115.66 1jxs h ASN 54 Ca 0.11 -0.71 0.07 0.00 -0.56 0.00 0.00 56.30 55.21 1jxs h ASN 54 Cb 0.91 -0.17 -0.01 0.00 -1.06 0.00 0.00 38.32 37.99 1jxs h ASN 54 CO -0.00 1.59 0.52 -0.07 -1.06 0.00 0.00 177.43 178.40 1jxs h LEU 55 N 0.09 0.00 0.00 1.61 3.38 0.57 0.34 115.31 121.30 1jxs h LEU 55 Ca -0.27 0.00 -0.21 0.00 0.09 0.00 0.00 57.88 57.49 1jxs h LEU 55 Cb 2.06 0.00 -0.03 0.00 0.09 0.00 0.00 40.66 42.78 1jxs h LEU 55 CO 0.18 0.00 -1.67 -1.20 0.09 0.00 0.00 178.44 175.84 1jxs n SER 56 N -3.17 1.92 -0.09 -0.43 7.64 -1.06 -4.58 113.62 113.86 1jxs n SER 56 Ca 0.04 0.33 -0.06 0.00 1.01 0.00 0.00 58.87 60.18 1jxs n SER 56 Cb 0.63 -0.76 -0.05 0.00 -1.01 0.00 0.00 64.21 63.02 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 -0.98 -0.89 -8.55 -3.43 5.85 -0.74 -3.22 115.31 103.35 1jxs h LEU 57 Ca -0.31 0.12 -0.56 0.00 0.84 0.00 0.00 57.88 57.97 1jxs h LEU 57 Cb 1.26 0.37 -0.08 0.00 0.37 0.00 0.00 40.66 42.58 1jxs h LEU 57 CO -0.19 -0.17 0.91 0.20 -0.34 0.00 0.00 178.44 178.85 1jxs s ASN 58 N -3.86 6.41 0.00 1.25 0.01 0.05 -4.84 114.94 113.97 1jxs s ASN 58 Ca -0.06 -0.00 0.11 0.00 -0.71 0.00 0.00 52.86 52.19 1jxs s ASN 58 Cb 0.04 -2.53 0.64 0.00 0.41 0.00 0.00 41.25 39.81 1jxs s ASN 58 CO 0.29 -1.46 1.17 0.54 -1.51 0.00 0.00 177.10 176.12 1jxs n ARG 59 N 8.33 0.67 -0.34 -0.60 3.00 -1.22 -3.78 116.66 122.73 1jxs n ARG 59 Ca 0.07 0.00 0.33 0.00 -0.01 0.00 0.00 57.85 58.24 1jxs n ARG 59 Cb 0.49 -1.25 0.60 0.00 0.00 0.00 0.00 32.46 32.29 1jxs n ARG 59 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.63 178.29 1jxs n TYR 60 N -0.75 1.12 -3.29 -1.55 4.01 -1.26 -3.31 117.16 112.12 1jxs n TYR 60 Ca 0.08 1.13 -0.46 0.00 -0.16 0.00 0.00 57.90 58.49 1jxs n TYR 60 Cb 0.04 -1.53 -0.05 0.00 -0.31 0.00 0.00 39.34 37.49 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 -5.49 3.26 -1.10 -0.72 0.40 -1.25 -3.08 117.98 110.02 1jxs s PHE 61 Ca -0.09 -1.31 -0.22 0.00 -0.60 0.00 0.00 56.93 54.71 1jxs s PHE 61 Cb 0.34 -3.83 0.05 0.00 0.51 0.00 0.00 43.02 40.09 1jxs s PHE 61 CO 0.78 -1.05 1.57 0.96 0.70 0.00 0.00 175.22 178.18 1jxs s ILE 62 N 1.61 3.95 0.24 0.64 -5.25 0.17 -4.48 121.20 118.06 1jxs s ILE 62 Ca 0.05 -1.07 -0.30 0.00 -0.99 0.00 0.00 60.65 58.34 1jxs s ILE 62 Cb -0.28 -5.04 -0.09 0.00 2.95 0.00 0.00 42.46 40.01 1jxs s ILE 62 CO 0.02 -1.90 1.01 -1.59 -1.79 0.00 0.00 174.94 170.70 1jxs s LYS 63 N 4.90 4.75 -0.11 0.37 0.00 -1.26 -3.08 119.74 125.31 1jxs s LYS 63 Ca 0.50 1.61 -0.11 0.00 0.00 0.00 0.00 55.97 57.97 1jxs s LYS 63 Cb 0.01 -3.26 -0.05 0.00 0.00 0.00 0.00 37.83 34.53 1jxs s LYS 63 CO -0.04 0.35 0.25 0.08 0.00 0.00 0.00 175.35 175.99 1jxs s VAL 64 N -0.98 5.32 0.97 1.79 1.01 -0.95 -4.90 120.40 122.65 1jxs s VAL 64 Ca 0.43 0.47 -0.15 0.00 0.00 0.00 0.00 61.98 62.73 1jxs s VAL 64 Cb -0.28 -3.56 0.19 0.00 0.00 0.00 0.00 36.38 32.73 1jxs s VAL 64 CO 0.35 0.52 1.25 -2.16 0.00 0.00 0.00 175.10 175.06 1jxs s PRO 65 N -0.44 0.62 0.00 2.72 0.04 -1.26 -3.73 135.00 132.94 1jxs s PRO 65 Ca 0.17 -0.21 0.00 0.00 0.04 0.00 0.00 61.00 61.00 1jxs s PRO 65 Cb -0.13 -1.82 0.00 0.00 0.04 0.00 0.00 34.50 32.58 1jxs s PRO 65 CO 0.06 -2.46 0.05 0.54 0.04 0.00 0.00 177.00 175.23 1jxs n ARG 66 N -3.85 0.00 0.00 4.56 5.12 -1.26 -5.00 116.66 116.23 1jxs n ARG 66 Ca 0.13 0.00 0.00 0.00 -1.93 0.00 0.00 57.85 56.05 1jxs n ARG 66 Cb 0.60 -0.50 0.00 0.00 -1.16 0.00 0.00 32.46 31.39 1jxs n ARG 66 CO 0.00 0.00 0.00 -1.13 -1.93 0.00 0.00 177.63 174.57 1jxs n SER 67 N -0.44 0.00 -3.93 0.55 3.41 -1.26 -4.95 113.62 107.00 1jxs n SER 67 Ca 0.00 0.00 -0.30 0.00 -0.26 0.00 0.00 58.87 58.31 1jxs n SER 67 Cb 0.00 0.00 0.02 0.00 -0.26 0.00 0.00 64.21 63.97 1jxs n SER 67 CO 0.00 0.00 0.00 1.67 -0.16 0.00 0.00 175.04 176.55 1jxs n GLN 68 N 0.00 -5.11 0.00 4.33 7.27 -1.26 -4.82 117.38 117.79 1jxs n GLN 68 Ca 0.00 0.57 0.00 0.00 0.07 0.00 0.00 57.00 57.64 1jxs n GLN 68 Cb 0.00 -5.37 0.00 0.00 2.41 0.00 0.00 30.24 27.28 1jxs n GLN 68 CO 0.00 0.00 0.00 -1.91 0.07 0.00 0.00 177.06 175.22 1jxs n GLU 69 N -4.60 2.87 -4.00 3.69 2.13 -1.26 -5.06 120.64 114.41 1jxs n GLU 69 Ca -0.01 0.00 -0.10 0.00 0.66 0.00 0.00 57.16 57.71 1jxs n GLU 69 Cb 0.55 -0.92 -0.11 0.00 0.27 0.00 0.00 31.44 31.23 1jxs n GLU 69 CO 0.00 0.00 0.00 -1.21 -0.41 0.00 0.00 177.13 175.51 1jxs s GLU 70 N -1.80 0.36 -0.03 5.31 2.02 -1.26 -5.08 118.70 118.22 1jxs s GLU 70 Ca 0.00 -0.62 -0.01 0.00 0.02 0.00 0.00 54.97 54.35 1jxs s GLU 70 Cb 0.00 -0.02 -0.01 0.00 0.10 0.00 0.00 34.13 34.20 1jxs s GLU 70 CO 0.00 -0.02 0.13 -1.00 0.02 0.00 0.00 175.26 174.39 1jxs h PRO 71 N 4.68 -0.05 0.00 0.39 0.13 -1.97 -3.47 132.00 131.72 1jxs h PRO 71 Ca -0.33 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.81 1jxs h PRO 71 Cb 1.21 0.01 0.00 0.00 0.13 0.00 0.00 31.00 32.35 1jxs h PRO 71 CO 0.41 -0.03 0.00 0.41 -0.23 0.00 0.00 178.00 178.56 1jxs n GLY 72 N 1.59 5.45 1.97 1.56 0.00 -1.26 -4.86 105.19 109.65 1jxs n GLY 72 Ca -0.01 -1.17 -0.07 0.00 0.00 0.00 0.00 46.02 44.77 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 0.00 -1.84 -3.14 1.61 5.02 -1.26 -4.79 118.16 113.76 1jxs n LYS 73 Ca 0.00 0.36 0.04 0.00 -2.02 0.00 0.00 58.31 56.69 1jxs n LYS 73 Cb 0.00 -4.69 -0.00 0.00 -0.02 0.00 0.00 35.03 30.32 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 -1.78 -1.18 0.05 0.72 0.00 -1.26 -5.16 107.32 98.71 1jxs s GLY 74 Ca 0.00 1.30 -0.28 0.00 0.00 0.00 0.00 44.72 45.74 1jxs s GLY 74 CO 0.00 3.85 1.06 -0.56 0.00 0.00 0.00 173.10 177.45 1jxs s SER 75 N 2.72 -0.17 -0.09 1.64 0.01 -1.26 -4.61 113.70 111.94 1jxs s SER 75 Ca 0.16 -0.24 -0.03 0.00 1.31 0.00 0.00 55.95 57.15 1jxs s SER 75 Cb -0.06 0.35 0.05 0.00 0.21 0.00 0.00 66.02 66.57 1jxs s SER 75 CO -0.22 -0.64 0.17 0.12 0.41 0.00 0.00 173.24 173.08 1jxs s PHE 76 N -2.95 -0.21 -0.10 2.43 5.36 -1.24 -4.23 117.98 117.04 1jxs s PHE 76 Ca 0.11 0.63 -0.25 0.00 -0.96 0.00 0.00 56.93 56.47 1jxs s PHE 76 Cb 0.00 -0.17 -0.03 0.00 -0.34 0.00 0.00 43.02 42.48 1jxs s PHE 76 CO -0.02 -0.25 0.77 -1.58 -1.46 0.00 0.00 175.22 172.68 1jxs s TRP 77 N 1.98 3.53 -0.03 10.12 0.52 -0.65 -2.24 118.94 132.17 1jxs s TRP 77 Ca -0.01 1.29 0.07 0.00 0.02 0.00 0.00 56.10 57.47 1jxs s TRP 77 Cb -0.12 -2.91 -0.02 0.00 -1.15 0.00 0.00 33.47 29.27 1jxs s TRP 77 CO -0.06 -0.05 -0.22 1.03 0.02 0.00 0.00 176.95 177.67 1jxs s ARG 78 N 1.32 2.24 0.18 4.98 1.81 -1.18 -1.88 118.95 126.43 1jxs s ARG 78 Ca 0.39 -0.85 -0.30 0.00 -1.72 0.00 0.00 55.73 53.25 1jxs s ARG 78 Cb -0.18 -2.15 -0.08 0.00 -0.45 0.00 0.00 34.95 32.10 1jxs s ARG 78 CO 0.17 0.58 0.96 -1.50 -0.68 0.00 0.00 175.30 174.83 1jxs s ILE 79 N -0.65 4.24 0.79 1.52 1.10 -1.18 0.44 121.20 127.46 1jxs s ILE 79 Ca 0.11 2.06 -0.12 0.00 -0.51 0.00 0.00 60.65 62.19 1jxs s ILE 79 Cb -0.10 -4.31 0.07 0.00 0.15 0.00 0.00 42.46 38.26 1jxs s ILE 79 CO -0.00 0.41 1.15 -1.81 -2.11 0.00 0.00 174.94 172.57 1jxs s ASP 80 N -0.64 4.64 0.00 4.50 1.01 -1.18 -4.88 116.67 120.13 1jxs s ASP 80 Ca 0.44 0.94 0.19 0.00 0.71 0.00 0.00 52.55 54.83 1jxs s ASP 80 Cb -0.25 -1.54 1.13 0.00 1.01 0.00 0.00 42.92 43.27 1jxs s ASP 80 CO 0.31 -1.83 1.62 -0.81 0.21 0.00 0.00 175.17 174.67 1jxs n PRO 81 N -3.29 0.84 -2.12 8.23 -0.04 -1.26 -3.13 135.00 134.22 1jxs n PRO 81 Ca 0.07 0.00 0.01 0.00 -0.04 0.00 0.00 63.50 63.54 1jxs n PRO 81 Cb 0.59 -1.35 0.03 0.00 -0.04 0.00 0.00 33.50 32.73 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 -0.85 2.62 0.02 0.55 0.00 -1.26 -4.90 120.51 116.68 1jxs n ALA 82 Ca 0.14 -2.26 0.00 0.00 0.00 0.00 0.00 53.44 51.32 1jxs n ALA 82 Cb 0.07 -0.77 0.00 0.00 0.00 0.00 0.00 19.45 18.74 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 -0.18 -0.00 0.00 0.00 7.64 -1.19 -4.86 113.62 115.03 1jxs n SER 83 Ca 0.01 0.07 0.00 0.00 1.01 0.00 0.00 58.87 59.96 1jxs n SER 83 Cb 0.94 0.05 0.00 0.00 -1.01 0.00 0.00 64.21 64.19 1jxs n SER 83 CO 0.00 0.00 0.00 -1.84 -3.01 0.00 0.00 175.04 170.19 1jxs n GLU 84 N -2.71 0.00 -0.44 1.43 0.28 -1.23 0.44 120.64 118.41 1jxs n GLU 84 Ca 0.00 0.63 0.37 0.00 -0.16 0.00 0.00 57.16 58.00 1jxs n GLU 84 Cb 0.06 -1.12 0.57 0.00 1.43 0.00 0.00 31.44 32.38 1jxs n GLU 84 CO 0.00 0.00 0.00 -1.13 -0.16 0.00 0.00 177.13 175.84 1jxs n SER 85 N -1.55 0.00 -0.07 -1.84 3.41 -1.26 -0.19 113.62 112.12 1jxs n SER 85 Ca 0.00 0.77 -0.13 0.00 -0.26 0.00 0.00 58.87 59.25 1jxs n SER 85 Cb 0.00 -0.34 -0.11 0.00 -0.26 0.00 0.00 64.21 63.49 1jxs n SER 85 CO 0.00 0.00 0.00 0.11 -0.16 0.00 0.00 175.04 174.99 1jxs h LYS 86 N 0.00 0.00 -0.89 4.33 1.57 -0.35 -3.36 116.57 117.87 1jxs h LYS 86 Ca 0.65 0.00 -0.01 0.00 -1.87 0.00 0.00 60.65 59.43 1jxs h LYS 86 Cb 2.96 0.00 -0.04 0.00 0.08 0.00 0.00 32.23 35.23 1jxs h LYS 86 CO -0.01 0.89 0.52 1.37 -0.57 0.00 0.00 179.45 181.66 1jxs h LEU 87 N -1.00 1.09 -1.79 2.94 -0.00 0.78 -0.91 115.31 116.42 1jxs h LEU 87 Ca -0.03 -0.08 0.34 0.00 -0.00 0.00 0.00 57.88 58.11 1jxs h LEU 87 Cb 0.92 -0.28 -0.05 0.00 -0.00 0.00 0.00 40.66 41.26 1jxs h LEU 87 CO -0.02 0.85 0.98 0.16 -0.00 0.00 0.00 178.44 180.41 1jxs h ILE 88 N 1.24 0.23 0.08 0.15 -2.65 -1.53 0.98 117.51 116.01 1jxs h ILE 88 Ca 0.32 0.00 -0.17 0.00 1.03 0.00 0.00 64.86 66.04 1jxs h ILE 88 Cb -0.03 0.28 0.02 0.00 -2.05 0.00 0.00 36.82 35.04 1jxs h ILE 88 CO -0.06 0.00 -0.71 -0.08 0.03 0.00 0.00 178.15 177.33 1jxs h GLU 89 N 0.00 0.34 0.00 0.16 4.81 -1.31 -0.94 114.58 117.63 1jxs h GLU 89 Ca 0.56 -0.47 0.00 0.00 -0.13 0.00 0.00 59.36 59.32 1jxs h GLU 89 Cb 2.52 0.16 0.00 0.00 0.63 0.00 0.00 28.75 32.06 1jxs h GLU 89 CO -0.01 1.18 0.00 0.94 -0.73 0.00 0.00 179.01 180.40 1jxs n GLN 90 N -4.17 0.11 -0.10 1.92 -0.06 0.30 -1.33 117.38 114.05 1jxs n GLN 90 Ca -0.12 0.19 -0.11 0.00 -2.00 0.00 0.00 57.00 54.95 1jxs n GLN 90 Cb 0.76 -1.50 -0.15 0.00 -4.06 0.00 0.00 30.24 25.28 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 -1.40 1.49 -0.79 1.69 0.00 0.11 -4.12 120.51 117.49 1jxs n ALA 91 Ca 0.06 -1.27 0.08 0.00 0.00 0.00 0.00 53.44 52.31 1jxs n ALA 91 Cb 0.16 -0.22 0.34 0.00 0.00 0.00 0.00 19.45 19.72 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 -2.83 1.48 -2.71 0.00 3.72 -0.37 -4.51 117.46 112.25 1jxs n PHE 92 Ca -0.33 -0.71 -0.08 0.00 -0.05 0.00 0.00 57.45 56.28 1jxs n PHE 92 Cb 1.13 -0.34 0.10 0.00 -0.94 0.00 0.00 39.48 39.43 1jxs n PHE 92 CO 0.00 0.00 0.00 0.54 -0.05 0.00 0.00 176.76 177.25 1jxs n ARG 93 N 0.48 1.17 -2.95 -1.08 5.12 -0.44 -4.99 116.66 113.97 1jxs n ARG 93 Ca 0.24 -2.11 -0.18 0.00 -1.93 0.00 0.00 57.85 53.87 1jxs n ARG 93 Cb 0.97 -0.37 -0.01 0.00 -1.16 0.00 0.00 32.46 31.88 1jxs n ARG 93 CO 0.00 0.00 0.00 1.17 -1.93 0.00 0.00 177.63 176.87 1jxs n LYS 94 N -0.40 1.64 -2.87 5.56 4.81 -1.26 -4.81 118.16 120.83 1jxs n LYS 94 Ca 0.01 -3.72 -0.12 0.00 -0.87 0.00 0.00 58.31 53.61 1jxs n LYS 94 Cb 0.83 -1.74 0.04 0.00 0.02 0.00 0.00 35.03 34.18 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 0.03 0.91 -4.15 1.64 5.12 -1.26 -4.83 116.66 114.12 1jxs n ARG 95 Ca 0.23 -2.27 -0.14 0.00 -1.93 0.00 0.00 57.85 53.75 1jxs n ARG 95 Cb 0.65 -1.29 -0.11 0.00 -1.16 0.00 0.00 32.46 30.55 1jxs n ARG 95 CO 0.00 0.00 0.00 -0.98 -1.93 0.00 0.00 177.63 174.72 1jxs s ARG 96 N -0.24 0.77 1.00 5.56 1.70 -1.26 -5.16 118.95 121.32 1jxs s ARG 96 Ca 0.30 -1.09 -0.16 0.00 -0.47 0.00 0.00 55.73 54.30 1jxs s ARG 96 Cb 0.27 -0.43 0.21 0.00 -0.57 0.00 0.00 34.95 34.43 1jxs s ARG 96 CO -0.12 0.06 1.28 -1.25 -1.08 0.00 0.00 175.30 174.20 1jxs s PRO 97 N -2.66 0.35 0.00 3.89 0.04 -1.26 -5.27 135.00 130.09 1jxs s PRO 97 Ca 0.03 -0.34 0.14 0.00 0.04 0.00 0.00 61.00 60.87 1jxs s PRO 97 Cb -0.03 -1.81 0.84 0.00 0.04 0.00 0.00 34.50 33.54 1jxs s PRO 97 CO -0.01 -2.62 1.26 2.89 0.04 0.00 0.00 177.00 178.57