#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 3.07 -0.13 -2.24 0.01 -1.26 -4.97 113.70 108.18 1jxs s SER 2 Ca 0.00 -1.07 -0.01 0.00 1.31 0.00 0.00 55.95 56.18 1jxs s SER 2 Cb 0.00 -0.22 -0.04 0.00 0.21 0.00 0.00 66.02 65.97 1jxs s SER 2 CO 0.00 -0.13 0.36 1.17 0.41 0.00 0.00 173.24 175.05 1jxs n LYS 3 N -0.54 0.00 -2.20 12.44 4.81 -1.26 -4.82 118.16 126.59 1jxs n LYS 3 Ca -0.06 0.00 -0.27 0.00 -0.87 0.00 0.00 58.31 57.11 1jxs n LYS 3 Cb 0.61 -0.22 0.13 0.00 0.02 0.00 0.00 35.03 35.57 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 1.34 1.39 -0.44 1.64 0.04 -1.26 -5.01 135.00 132.71 1jxs s PRO 4 Ca 0.17 -0.57 -0.29 0.00 0.04 0.00 0.00 61.00 60.34 1jxs s PRO 4 Cb -0.11 -2.08 0.02 0.00 0.04 0.00 0.00 34.50 32.37 1jxs s PRO 4 CO 0.07 -1.80 1.30 -1.25 0.04 0.00 0.00 177.00 175.37 1jxs s PRO 5 N -5.49 3.63 0.00 0.56 0.04 -1.26 -4.72 135.00 127.77 1jxs s PRO 5 Ca 0.68 0.79 0.00 0.00 0.04 0.00 0.00 61.00 62.51 1jxs s PRO 5 Cb -0.06 -3.98 0.00 0.00 0.04 0.00 0.00 34.50 30.50 1jxs s PRO 5 CO 0.48 -1.49 0.00 0.98 0.04 0.00 0.00 177.00 177.01 1jxs n TYR 6 N 8.43 0.00 0.00 0.56 9.36 -1.26 -4.87 117.16 129.38 1jxs n TYR 6 Ca 0.15 0.00 0.00 0.00 3.32 0.00 0.00 57.90 61.37 1jxs n TYR 6 Cb 0.48 0.00 0.00 0.00 -0.63 0.00 0.00 39.34 39.19 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 -4.75 113.62 118.23 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 0.00 -3.01 0.00 0.00 175.04 172.03 1jxs n TYR 8 N -0.09 0.00 0.01 1.43 4.11 -1.26 0.36 117.16 121.71 1jxs n TYR 8 Ca 0.00 0.00 0.02 0.00 -0.00 0.00 0.00 57.90 57.92 1jxs n TYR 8 Cb 0.00 -0.47 -0.10 0.00 -0.00 0.00 0.00 39.34 38.76 1jxs n TYR 8 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.86 176.86 1jxs n ALA 9 N -3.80 2.11 0.64 -3.48 0.00 -1.26 -4.04 120.51 110.67 1jxs n ALA 9 Ca 0.00 -0.63 0.10 0.00 0.00 0.00 0.00 53.44 52.91 1jxs n ALA 9 Cb 0.00 -0.80 0.27 0.00 0.00 0.00 0.00 19.45 18.92 1jxs n ALA 9 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1jxs n GLN 10 N -2.71 2.14 -0.05 0.00 0.00 0.16 -4.29 117.38 112.63 1jxs n GLN 10 Ca -0.11 -1.74 -0.05 0.00 0.00 0.00 0.00 57.00 55.09 1jxs n GLN 10 Cb 0.80 -1.44 -0.02 0.00 0.00 0.00 0.00 30.24 29.59 1jxs n GLN 10 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.06 178.34 1jxs n LEU 11 N 0.94 1.21 -0.59 2.61 4.77 0.14 -3.70 117.00 122.38 1jxs n LEU 11 Ca 0.18 0.20 0.48 0.00 -0.03 0.00 0.00 56.01 56.83 1jxs n LEU 11 Cb 0.46 -0.61 0.78 0.00 -2.33 0.00 0.00 43.42 41.72 1jxs n LEU 11 CO 0.14 -0.38 1.44 0.40 -1.33 0.00 0.00 177.39 177.65 1jxs h ILE 12 N -0.58 0.09 0.09 -0.08 2.04 -1.78 0.15 117.51 117.44 1jxs h ILE 12 Ca 0.00 0.00 -0.00 0.00 1.00 0.00 0.00 64.86 65.86 1jxs h ILE 12 Cb 0.58 0.10 0.00 0.00 -0.74 0.00 0.00 36.82 36.76 1jxs h ILE 12 CO 0.00 0.00 -0.04 0.58 0.00 0.00 0.00 178.15 178.69 1jxs h VAL 13 N 0.00 0.00 0.00 1.67 2.07 -1.77 -3.04 116.25 115.19 1jxs h VAL 13 Ca 0.82 -0.23 0.00 0.00 0.82 0.00 0.00 66.70 68.12 1jxs h VAL 13 Cb 3.38 0.00 0.00 0.00 -1.52 0.00 0.00 31.29 33.15 1jxs h VAL 13 CO -0.01 0.00 0.00 0.00 0.02 0.00 0.00 177.57 177.58 1jxs n GLN 14 N -2.95 0.17 -0.03 1.57 10.64 -0.33 -1.85 117.38 124.60 1jxs n GLN 14 Ca -0.01 0.13 -0.02 0.00 -1.83 0.00 0.00 57.00 55.26 1jxs n GLN 14 Cb 0.05 -1.50 -0.13 0.00 -0.86 0.00 0.00 30.24 27.79 1jxs n GLN 14 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.06 175.23 1jxs n ALA 15 N -1.17 1.92 -0.09 2.61 0.00 0.39 -3.50 120.51 120.67 1jxs n ALA 15 Ca 0.05 -0.86 -0.14 0.00 0.00 0.00 0.00 53.44 52.49 1jxs n ALA 15 Cb 0.05 -0.61 -0.06 0.00 0.00 0.00 0.00 19.45 18.82 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 -2.72 1.48 0.27 0.00 3.06 -0.77 -2.75 119.36 117.94 1jxs n ILE 16 Ca -0.18 0.04 0.18 0.00 -2.50 0.00 0.00 62.75 60.29 1jxs n ILE 16 Cb 0.92 -2.20 0.92 0.00 0.54 0.00 0.00 39.64 39.81 1jxs n ILE 16 CO 0.00 0.00 0.00 0.71 -2.50 0.00 0.00 176.55 174.76 1jxs h THR 17 N -1.00 0.00 0.01 9.51 1.35 -1.64 -1.15 112.91 120.00 1jxs h THR 17 Ca -0.21 -0.05 -0.31 0.00 -0.55 0.00 0.00 66.41 65.29 1jxs h THR 17 Cb 1.00 0.84 -0.05 0.00 -1.73 0.00 0.00 68.15 68.21 1jxs h THR 17 CO -0.13 0.00 -1.82 0.80 -0.25 0.00 0.00 175.52 174.12 1jxs n MET 18 N -2.73 0.65 -2.41 4.72 0.00 -1.23 -4.89 117.12 111.23 1jxs n MET 18 Ca -0.02 0.26 -0.38 0.00 -0.00 0.00 0.00 57.70 57.56 1jxs n MET 18 Cb 0.08 -1.75 -0.03 0.00 0.00 0.00 0.00 33.22 31.51 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 -2.58 3.20 -1.28 -5.12 0.00 -0.43 -4.91 121.76 110.64 1jxs s ALA 19 Ca -0.07 0.87 -0.17 0.00 0.00 0.00 0.00 51.96 52.58 1jxs s ALA 19 Cb 0.08 -3.33 0.01 0.00 0.00 0.00 0.00 23.12 19.87 1jxs s ALA 19 CO 0.82 -0.34 1.98 -0.35 0.00 0.00 0.00 175.76 177.87 1jxs n PRO 20 N 0.32 2.64 0.00 0.00 -0.04 -1.26 -3.09 135.00 133.58 1jxs n PRO 20 Ca 0.03 -2.72 0.00 0.00 -0.04 0.00 0.00 63.50 60.77 1jxs n PRO 20 Cb 0.47 -3.36 0.00 0.00 -0.04 0.00 0.00 33.50 30.57 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 8.01 0.00 -0.29 3.54 2.03 -1.26 -4.94 116.55 123.63 1jxs n ASP 21 Ca 0.50 0.00 -0.04 0.00 0.52 0.00 0.00 54.79 55.77 1jxs n ASP 21 Cb 0.42 0.00 -0.02 0.00 -0.72 0.00 0.00 41.12 40.81 1jxs n ASP 21 CO 0.00 0.00 0.00 1.17 -1.92 0.00 0.00 177.20 176.45 1jxs n LYS 22 N 0.00 -0.44 -4.02 -0.67 3.00 -1.18 -4.99 118.16 109.86 1jxs n LYS 22 Ca 0.00 0.52 -0.22 0.00 -0.00 0.00 0.00 58.31 58.60 1jxs n LYS 22 Cb 0.00 -4.15 -0.17 0.00 0.00 0.00 0.00 35.03 30.71 1jxs n LYS 22 CO 0.00 0.00 0.00 -0.65 0.00 0.00 0.00 177.40 176.75 1jxs s GLN 23 N -1.85 0.93 0.01 1.64 -0.21 -1.26 -2.84 119.66 116.08 1jxs s GLN 23 Ca 0.00 -0.08 0.00 0.00 0.02 0.00 0.00 55.36 55.30 1jxs s GLN 23 Cb 0.00 -1.05 -0.01 0.00 1.00 0.00 0.00 33.01 32.95 1jxs s GLN 23 CO 0.00 -0.18 -0.01 -1.17 -2.12 0.00 0.00 175.29 171.81 1jxs s LEU 24 N 1.39 2.06 1.00 2.90 1.98 -1.11 -4.98 118.68 121.92 1jxs s LEU 24 Ca -0.03 -0.14 -0.17 0.00 -2.89 0.00 0.00 54.13 50.90 1jxs s LEU 24 Cb -0.13 -0.01 0.22 0.00 0.66 0.00 0.00 46.19 46.93 1jxs s LEU 24 CO -0.03 -0.07 1.34 0.28 -1.89 0.00 0.00 176.35 175.98 1jxs s THR 25 N -0.39 1.98 0.19 3.68 -1.32 -1.26 -1.55 115.64 116.97 1jxs s THR 25 Ca -0.04 0.00 -0.10 0.00 -1.21 0.00 0.00 61.69 60.35 1jxs s THR 25 Cb -0.03 -2.98 0.11 0.00 -1.51 0.00 0.00 72.50 68.09 1jxs s THR 25 CO -0.00 0.00 1.73 0.25 -2.21 0.00 0.00 174.62 174.39 1jxs h LEU 26 N -1.77 0.99 -1.42 9.08 6.46 -1.90 -0.89 115.31 125.86 1jxs h LEU 26 Ca -0.44 -0.20 0.00 0.00 -0.12 0.00 0.00 57.88 57.12 1jxs h LEU 26 Cb 1.22 -0.26 0.00 0.00 -0.73 0.00 0.00 40.66 40.89 1jxs h LEU 26 CO 0.34 0.93 0.10 0.78 -0.62 0.00 0.00 178.44 179.97 1jxs h ASN 27 N 1.00 0.00 -0.03 1.25 2.35 -1.96 -3.13 115.58 115.07 1jxs h ASN 27 Ca 0.22 0.00 0.01 0.00 -0.55 0.00 0.00 56.30 55.98 1jxs h ASN 27 Cb 0.29 0.00 -0.01 0.00 0.05 0.00 0.00 38.32 38.64 1jxs h ASN 27 CO -0.01 0.00 -0.10 1.23 -1.65 0.00 0.00 177.43 176.90 1jxs h GLY 28 N 0.00 -1.52 -0.11 2.83 0.00 -1.49 0.15 103.07 102.93 1jxs h GLY 28 Ca 0.00 0.69 0.30 0.00 0.00 0.00 0.00 47.33 48.32 1jxs h GLY 28 CO 0.00 -0.54 0.74 -2.22 0.00 0.00 0.00 176.54 174.52 1jxs h ILE 29 N -0.10 0.49 -0.19 2.60 5.03 -1.75 0.34 117.51 123.92 1jxs h ILE 29 Ca 0.01 -0.03 -0.16 0.00 -0.12 0.00 0.00 64.86 64.56 1jxs h ILE 29 Cb 0.12 0.40 -0.01 0.00 -3.03 0.00 0.00 36.82 34.31 1jxs h ILE 29 CO -0.08 0.01 -0.54 1.88 -0.68 0.00 0.00 178.15 178.75 1jxs h TYR 30 N 0.07 0.71 -0.16 1.37 -1.99 -0.98 -2.77 116.97 113.21 1jxs h TYR 30 Ca 0.52 -0.25 0.00 0.00 2.00 0.00 0.00 58.73 61.00 1jxs h TYR 30 Cb 1.91 -0.14 0.00 0.00 2.00 0.00 0.00 36.73 40.51 1jxs h TYR 30 CO -0.00 0.98 0.00 2.41 -0.00 0.00 0.00 178.16 181.55 1jxs n THR 31 N -3.97 0.19 -0.03 -2.88 -1.04 0.64 -3.84 114.28 103.36 1jxs n THR 31 Ca -0.03 -0.60 0.05 0.00 -2.04 0.00 0.00 64.05 61.44 1jxs n THR 31 Cb 0.60 1.29 -0.16 0.00 -1.82 0.00 0.00 70.33 70.23 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 1.35 0.00 -0.05 -1.42 -0.00 0.88 -4.28 115.22 111.70 1jxs n HIS 32 Ca 0.15 0.00 -0.02 0.00 -0.00 0.00 0.00 57.72 57.85 1jxs n HIS 32 Cb 0.58 -0.62 -0.01 0.00 -0.00 0.00 0.00 29.99 29.95 1jxs n HIS 32 CO 0.00 0.00 0.00 0.82 -0.00 0.00 0.00 176.34 177.16 1jxs h ILE 33 N 0.00 0.00 -1.17 3.57 1.08 -1.65 -3.13 117.51 116.21 1jxs h ILE 33 Ca -0.14 -0.80 0.34 0.00 -0.39 0.00 0.00 64.86 63.87 1jxs h ILE 33 Cb 1.30 0.00 -0.05 0.00 -3.07 0.00 0.00 36.82 35.01 1jxs h ILE 33 CO 0.01 0.00 1.04 0.71 -0.69 0.00 0.00 178.15 179.22 1jxs h THR 34 N -0.80 0.16 0.21 -0.27 1.35 -1.81 0.68 112.91 112.42 1jxs h THR 34 Ca 0.00 0.00 -0.34 0.00 -0.55 0.00 0.00 66.41 65.52 1jxs h THR 34 Cb 0.25 0.21 0.02 0.00 -1.73 0.00 0.00 68.15 66.90 1jxs h THR 34 CO 0.00 0.00 -1.60 0.50 -0.25 0.00 0.00 175.52 174.17 1jxs h LYS 35 N 0.00 0.45 0.00 4.72 1.63 -1.74 -3.41 116.57 118.22 1jxs h LYS 35 Ca 0.56 -0.77 0.00 0.00 -0.85 0.00 0.00 60.65 59.59 1jxs h LYS 35 Cb 2.64 0.29 0.00 0.00 -0.60 0.00 0.00 32.23 34.56 1jxs h LYS 35 CO -0.01 1.36 -0.01 -0.91 -3.45 0.00 0.00 179.45 176.44 1jxs h ASN 36 N 0.12 0.00 -3.62 4.20 2.35 0.31 -3.46 115.58 115.48 1jxs h ASN 36 Ca -0.29 0.00 -0.47 0.00 -0.55 0.00 0.00 56.30 54.99 1jxs h ASN 36 Cb 2.13 0.00 0.21 0.00 0.05 0.00 0.00 38.32 40.71 1jxs h ASN 36 CO 0.22 0.10 0.08 -0.31 -1.65 0.00 0.00 177.43 175.87 1jxs s TYR 37 N -1.11 1.39 -0.04 1.19 2.02 0.06 -4.95 117.35 115.91 1jxs s TYR 37 Ca -0.00 1.44 -0.23 0.00 -0.37 0.00 0.00 57.07 57.91 1jxs s TYR 37 Cb 0.00 -3.19 -0.23 0.00 -0.40 0.00 0.00 41.96 38.13 1jxs s TYR 37 CO 0.00 -3.55 1.05 -1.00 -1.57 0.00 0.00 175.55 170.48 1jxs h PRO 38 N -2.40 0.24 -1.02 -1.71 0.13 -1.86 -3.43 132.00 121.94 1jxs h PRO 38 Ca -0.55 -0.25 -0.38 0.00 -0.87 0.00 0.00 66.00 63.95 1jxs h PRO 38 Cb 1.31 0.07 -0.27 0.00 0.13 0.00 0.00 31.00 32.24 1jxs h PRO 38 CO 0.46 0.97 -0.81 2.48 -0.23 0.00 0.00 178.00 180.87 1jxs n TYR 39 N -4.43 -1.66 -1.18 1.56 0.18 -1.26 -4.98 117.16 105.39 1jxs n TYR 39 Ca -0.10 -2.78 -0.19 0.00 1.88 0.00 0.00 57.90 56.71 1jxs n TYR 39 Cb 0.55 0.59 -0.08 0.00 -0.38 0.00 0.00 39.34 40.02 1jxs n TYR 39 CO 0.00 0.00 0.00 0.98 -2.08 0.00 0.00 176.86 175.76 1jxs n TYR 40 N 1.14 0.95 0.21 -3.48 4.19 -1.26 -3.89 117.16 115.02 1jxs n TYR 40 Ca 0.15 -1.73 0.00 0.00 3.31 0.00 0.00 57.90 59.63 1jxs n TYR 40 Cb 0.61 -1.34 0.00 0.00 0.49 0.00 0.00 39.34 39.11 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 1.39 0.00 -0.14 2.98 0.00 -1.26 -4.76 116.66 114.88 1jxs n ARG 41 Ca 0.41 0.00 0.02 0.00 -0.00 0.00 0.00 57.85 58.28 1jxs n ARG 41 Cb 0.67 0.00 0.31 0.00 0.00 0.00 0.00 32.46 33.45 1jxs n ARG 41 CO 0.00 0.00 0.00 1.79 0.00 0.00 0.00 177.63 179.42 1jxs h THR 42 N 0.00 1.16 0.19 5.15 1.35 -1.99 -3.16 112.91 115.61 1jxs h THR 42 Ca 0.00 -0.29 -0.01 0.00 -0.55 0.00 0.00 66.41 65.56 1jxs h THR 42 Cb 0.00 0.24 0.00 0.00 -1.73 0.00 0.00 68.15 66.66 1jxs h THR 42 CO 0.00 0.15 -0.09 0.00 -0.25 0.00 0.00 175.52 175.33 1jxs h ALA 43 N 1.61 -0.55 -3.20 6.62 0.00 -1.91 -3.44 119.26 118.38 1jxs h ALA 43 Ca 0.23 -0.05 -0.55 0.00 0.00 0.00 0.00 54.91 54.54 1jxs h ALA 43 Cb -0.10 0.10 -0.36 0.00 0.00 0.00 0.00 17.79 17.43 1jxs h ALA 43 CO -0.05 -0.53 -0.81 0.34 0.00 0.00 0.00 179.25 178.19 1jxs s ASP 44 N -3.38 2.27 -0.15 0.00 2.15 -1.20 -4.98 116.67 111.38 1jxs s ASP 44 Ca -0.04 -0.36 0.17 0.00 0.43 0.00 0.00 52.55 52.76 1jxs s ASP 44 Cb 0.00 -0.94 0.76 0.00 -0.30 0.00 0.00 42.92 42.45 1jxs s ASP 44 CO 0.11 -0.08 1.68 1.17 -0.17 0.00 0.00 175.17 177.88 1jxs n LYS 45 N 4.71 4.10 -0.05 4.34 4.81 -1.22 -4.04 118.16 130.82 1jxs n LYS 45 Ca -0.15 -2.99 -0.22 0.00 -0.87 0.00 0.00 58.31 54.08 1jxs n LYS 45 Cb 0.50 -2.01 -0.13 0.00 0.02 0.00 0.00 35.03 33.41 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 1.03 -0.69 0.62 3.14 0.00 -1.26 -4.08 105.19 103.95 1jxs n GLY 46 Ca 0.27 -0.09 0.40 0.00 0.00 0.00 0.00 46.02 46.60 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 -0.46 0.00 0.74 1.61 5.08 -1.96 0.12 115.95 121.10 1jxs h TRP 47 Ca -0.40 0.00 -0.04 0.00 1.08 0.00 0.00 58.89 59.54 1jxs h TRP 47 Cb 1.68 0.00 0.01 0.00 -3.00 0.00 0.00 29.16 27.85 1jxs h TRP 47 CO 0.08 0.00 -0.36 1.96 -1.28 0.00 0.00 178.44 178.85 1jxs h GLN 48 N 0.00 -0.96 0.00 0.12 4.20 -1.88 -1.21 115.11 115.38 1jxs h GLN 48 Ca 0.70 0.07 -0.01 0.00 0.06 0.00 0.00 58.65 59.47 1jxs h GLN 48 Cb 3.31 0.22 -0.00 0.00 0.30 0.00 0.00 27.48 31.31 1jxs h GLN 48 CO -0.01 -0.64 -0.04 -0.91 -0.67 0.00 0.00 178.83 176.56 1jxs h ASN 49 N -1.01 0.00 -0.22 1.46 2.35 -1.02 -1.03 115.58 116.11 1jxs h ASN 49 Ca -0.10 0.00 -0.04 0.00 -0.55 0.00 0.00 56.30 55.61 1jxs h ASN 49 Cb 0.77 0.00 -0.02 0.00 0.05 0.00 0.00 38.32 39.12 1jxs h ASN 49 CO 0.17 0.04 0.03 -1.28 -1.65 0.00 0.00 177.43 174.74 1jxs h SER 50 N 0.00 0.44 0.40 5.81 0.87 -0.92 -2.96 113.55 117.18 1jxs h SER 50 Ca -0.00 -0.07 -0.02 0.00 -1.23 0.00 0.00 61.79 60.47 1jxs h SER 50 Cb 0.08 -0.11 0.00 0.00 -0.44 0.00 0.00 62.40 61.93 1jxs h SER 50 CO 0.01 0.48 -0.19 0.40 -0.53 0.00 0.00 176.83 177.00 1jxs h ILE 51 N 0.46 0.56 -1.47 2.23 5.03 0.04 -2.40 117.51 121.96 1jxs h ILE 51 Ca 0.11 -0.47 0.43 0.00 -0.12 0.00 0.00 64.86 64.80 1jxs h ILE 51 Cb 0.26 0.77 -0.06 0.00 -3.03 0.00 0.00 36.82 34.76 1jxs h ILE 51 CO 0.00 0.08 1.12 -0.09 -0.68 0.00 0.00 178.15 178.58 1jxs h ARG 52 N -0.83 0.00 -0.28 2.37 1.12 -1.49 0.77 114.38 116.04 1jxs h ARG 52 Ca -0.05 0.00 -0.02 0.00 -1.11 0.00 0.00 59.98 58.80 1jxs h ARG 52 Cb 0.54 0.00 -0.01 0.00 -0.01 0.00 0.00 29.97 30.49 1jxs h ARG 52 CO 0.09 0.00 0.11 0.45 -3.11 0.00 0.00 179.97 177.51 1jxs h HIS 53 N 0.00 0.43 -0.10 2.20 3.86 -1.32 -0.98 115.15 119.24 1jxs h HIS 53 Ca 0.70 -0.03 0.00 0.00 -1.16 0.00 0.00 60.37 59.87 1jxs h HIS 53 Cb 2.93 -0.13 0.00 0.00 1.06 0.00 0.00 27.41 31.27 1jxs h HIS 53 CO 0.00 0.43 0.00 0.09 0.86 0.00 0.00 177.93 179.31 1jxs n ASN 54 N -4.75 0.81 -0.09 2.45 3.02 0.26 -2.34 115.26 114.62 1jxs n ASN 54 Ca -0.02 -2.03 -0.18 0.00 -0.03 0.00 0.00 54.58 52.31 1jxs n ASN 54 Cb 0.13 -0.18 -0.13 0.00 -0.61 0.00 0.00 39.78 39.00 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 -0.13 2.74 -0.06 3.41 7.99 -0.40 -3.85 117.00 126.70 1jxs n LEU 55 Ca 0.04 -0.03 -0.06 0.00 -0.01 0.00 0.00 56.01 55.94 1jxs n LEU 55 Cb 0.16 -0.90 -0.02 0.00 -0.11 0.00 0.00 43.42 42.55 1jxs n LEU 55 CO 0.03 0.89 -0.49 -0.24 -1.51 0.00 0.00 177.39 176.07 1jxs n SER 56 N -3.30 1.41 -0.34 -1.43 2.88 -1.07 -4.38 113.62 107.39 1jxs n SER 56 Ca -0.41 0.24 0.21 0.00 -1.33 0.00 0.00 58.87 57.58 1jxs n SER 56 Cb 1.01 -0.66 0.46 0.00 -0.75 0.00 0.00 64.21 64.27 1jxs n SER 56 CO 0.00 0.00 0.00 0.25 -1.23 0.00 0.00 175.04 174.06 1jxs h LEU 57 N -0.72 0.55 -8.02 2.46 7.12 -1.72 -2.95 115.31 112.04 1jxs h LEU 57 Ca 0.00 0.12 -0.70 0.00 0.13 0.00 0.00 57.88 57.43 1jxs h LEU 57 Cb 0.72 0.04 -0.19 0.00 -0.53 0.00 0.00 40.66 40.70 1jxs h LEU 57 CO 0.00 0.06 0.60 0.21 -0.13 0.00 0.00 178.44 179.18 1jxs s ASN 58 N -5.16 6.52 0.00 1.25 2.47 -1.24 -4.85 114.94 113.94 1jxs s ASN 58 Ca -0.10 -1.91 0.06 0.00 0.42 0.00 0.00 52.86 51.34 1jxs s ASN 58 Cb 0.27 -2.36 0.39 0.00 -1.45 0.00 0.00 41.25 38.09 1jxs s ASN 58 CO 0.80 -1.06 0.97 0.54 -3.72 0.00 0.00 177.10 174.63 1jxs n ARG 59 N 6.33 0.67 -0.37 0.43 1.74 -1.12 -3.62 116.66 120.72 1jxs n ARG 59 Ca 0.14 0.00 0.29 0.00 -0.77 0.00 0.00 57.85 57.51 1jxs n ARG 59 Cb 0.47 -1.15 0.56 0.00 -1.02 0.00 0.00 32.46 31.32 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 0.66 -2.90 -1.55 0.05 -1.88 -3.38 116.97 107.96 1jxs h TYR 60 Ca 0.00 0.03 -0.62 0.00 0.05 0.00 0.00 58.73 58.18 1jxs h TYR 60 Cb 0.00 -0.18 -0.05 0.00 1.01 0.00 0.00 36.73 37.52 1jxs h TYR 60 CO 0.00 -0.10 -0.44 -0.06 -1.05 0.00 0.00 178.16 176.51 1jxs s PHE 61 N -5.44 3.54 -1.23 4.88 0.40 -1.24 -2.97 117.98 115.92 1jxs s PHE 61 Ca -0.09 0.42 -0.19 0.00 -0.60 0.00 0.00 56.93 56.47 1jxs s PHE 61 Cb 0.28 -1.88 0.06 0.00 0.51 0.00 0.00 43.02 41.99 1jxs s PHE 61 CO 0.81 0.60 1.68 0.42 0.70 0.00 0.00 175.22 179.42 1jxs s ILE 62 N -1.40 4.05 -0.17 0.64 1.01 0.24 -4.77 121.20 120.81 1jxs s ILE 62 Ca 0.31 -1.61 -0.29 0.00 0.00 0.00 0.00 60.65 59.06 1jxs s ILE 62 Cb -0.13 -5.14 -0.01 0.00 0.01 0.00 0.00 42.46 37.19 1jxs s ILE 62 CO 0.21 -1.97 1.15 -1.59 0.00 0.00 0.00 174.94 172.74 1jxs s LYS 63 N 4.49 4.28 -0.13 2.79 0.00 -1.26 -3.22 119.74 126.68 1jxs s LYS 63 Ca 0.53 1.53 -0.06 0.00 0.00 0.00 0.00 55.97 57.97 1jxs s LYS 63 Cb 0.03 -3.67 -0.04 0.00 0.00 0.00 0.00 37.83 34.15 1jxs s LYS 63 CO 0.04 -0.60 0.08 0.14 0.00 0.00 0.00 175.35 175.00 1jxs s VAL 64 N 3.06 4.96 0.00 1.79 -7.23 -1.15 -4.99 120.40 116.85 1jxs s VAL 64 Ca 0.51 0.01 0.00 0.00 -1.81 0.00 0.00 61.98 60.69 1jxs s VAL 64 Cb -0.19 -3.17 0.00 0.00 0.56 0.00 0.00 36.38 33.58 1jxs s VAL 64 CO 0.13 0.56 0.00 -0.81 -0.31 0.00 0.00 175.10 174.67 1jxs n PRO 65 N 2.56 0.76 -0.65 4.82 -0.04 -1.26 -4.03 135.00 137.16 1jxs n PRO 65 Ca -0.18 0.00 -0.30 0.00 -0.04 0.00 0.00 63.50 62.98 1jxs n PRO 65 Cb 0.54 0.00 0.20 0.00 -0.04 0.00 0.00 33.50 34.19 1jxs n PRO 65 CO 0.00 0.00 0.00 -0.98 -0.04 0.00 0.00 175.50 174.48 1jxs s ARG 66 N -0.75 0.30 0.00 0.54 1.70 -1.26 -4.82 118.95 114.65 1jxs s ARG 66 Ca 0.00 1.28 0.00 0.00 -0.47 0.00 0.00 55.73 56.54 1jxs s ARG 66 Cb 0.00 -1.66 0.00 0.00 -0.57 0.00 0.00 34.95 32.72 1jxs s ARG 66 CO 0.00 -3.03 0.00 0.43 -1.08 0.00 0.00 175.30 171.62 1jxs n SER 67 N -4.49 0.00 -3.40 -2.89 7.64 -1.26 -5.00 113.62 104.23 1jxs n SER 67 Ca 0.08 0.00 -0.18 0.00 1.01 0.00 0.00 58.87 59.79 1jxs n SER 67 Cb 0.53 0.00 0.07 0.00 -1.01 0.00 0.00 64.21 63.80 1jxs n SER 67 CO 0.00 0.00 0.00 1.67 -3.01 0.00 0.00 175.04 173.70 1jxs n GLN 68 N 0.00 -3.98 -0.33 1.43 -0.06 -1.26 -4.86 117.38 108.32 1jxs n GLN 68 Ca 0.00 0.80 0.04 0.00 -2.00 0.00 0.00 57.00 55.84 1jxs n GLN 68 Cb 0.00 -5.64 0.17 0.00 -4.06 0.00 0.00 30.24 20.71 1jxs n GLN 68 CO 0.00 0.00 0.00 0.39 -0.20 0.00 0.00 177.06 177.25 1jxs n GLU 69 N -3.73 2.43 0.05 3.69 1.02 -1.26 -4.29 120.64 118.55 1jxs n GLU 69 Ca -0.17 -1.33 -0.12 0.00 -0.02 0.00 0.00 57.16 55.52 1jxs n GLU 69 Cb 0.64 -1.66 -0.07 0.00 -0.02 0.00 0.00 31.44 30.33 1jxs n GLU 69 CO 0.00 0.00 0.00 1.49 1.18 0.00 0.00 177.13 179.80 1jxs h GLU 70 N 1.81 -0.05 0.00 3.49 4.81 -1.96 -3.36 114.58 119.33 1jxs h GLU 70 Ca 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.23 1jxs h GLU 70 Cb 0.93 0.01 0.00 0.00 0.63 0.00 0.00 28.75 30.33 1jxs h GLU 70 CO 0.15 -0.03 0.00 -0.35 -0.73 0.00 0.00 179.01 178.05 1jxs n PRO 71 N -5.12 0.00 0.00 0.92 -0.04 -1.26 -4.98 135.00 124.52 1jxs n PRO 71 Ca -0.07 0.38 0.00 0.00 -0.04 0.00 0.00 63.50 63.77 1jxs n PRO 71 Cb 0.06 -0.98 0.00 0.00 -0.04 0.00 0.00 33.50 32.54 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 1.51 -2.08 3.38 0.55 0.00 -1.26 -5.17 105.19 102.13 1jxs n GLY 72 Ca 0.00 1.05 -0.19 0.00 0.00 0.00 0.00 46.02 46.88 1jxs n GLY 72 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1jxs s LYS 73 N 0.00 1.56 0.00 1.61 2.47 -1.26 -5.08 119.74 119.04 1jxs s LYS 73 Ca 0.00 -1.87 0.00 0.00 -1.56 0.00 0.00 55.97 52.54 1jxs s LYS 73 Cb 0.00 -0.48 0.00 0.00 -1.46 0.00 0.00 37.83 35.89 1jxs s LYS 73 CO 0.00 -0.29 0.00 0.41 0.16 0.00 0.00 175.35 175.63 1jxs n GLY 74 N -0.60 4.02 3.91 5.54 0.00 -1.26 -4.90 105.19 111.91 1jxs n GLY 74 Ca -0.01 -0.27 -0.31 0.00 0.00 0.00 0.00 46.02 45.43 1jxs n GLY 74 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1jxs s SER 75 N 1.81 6.42 -0.12 1.61 1.04 -1.26 -4.77 113.70 118.42 1jxs s SER 75 Ca 0.00 0.41 -0.05 0.00 0.48 0.00 0.00 55.95 56.79 1jxs s SER 75 Cb 0.00 -2.02 0.05 0.00 0.10 0.00 0.00 66.02 64.16 1jxs s SER 75 CO 0.00 0.10 0.27 0.12 0.98 0.00 0.00 173.24 174.70 1jxs s PHE 76 N -1.61 -0.39 -0.42 5.02 2.19 -1.26 -4.57 117.98 116.95 1jxs s PHE 76 Ca 0.38 0.89 -0.12 0.00 0.33 0.00 0.00 56.93 58.41 1jxs s PHE 76 Cb -0.12 0.05 0.05 0.00 -1.31 0.00 0.00 43.02 41.69 1jxs s PHE 76 CO 0.27 -0.28 0.29 -1.58 1.83 0.00 0.00 175.22 175.75 1jxs s TRP 77 N 1.60 3.27 0.00 10.12 0.52 -0.59 -2.94 118.94 130.92 1jxs s TRP 77 Ca -0.06 -1.07 0.00 0.00 0.02 0.00 0.00 56.10 54.98 1jxs s TRP 77 Cb -0.11 -2.82 0.00 0.00 -1.15 0.00 0.00 33.47 29.39 1jxs s TRP 77 CO -0.09 -0.74 0.00 2.89 0.02 0.00 0.00 176.95 179.03 1jxs n ARG 78 N 5.05 1.45 -4.17 4.98 0.00 -1.20 -2.74 116.66 120.04 1jxs n ARG 78 Ca -0.11 0.00 -0.34 0.00 -0.00 0.00 0.00 57.85 57.39 1jxs n ARG 78 Cb 0.45 0.00 -0.10 0.00 -0.00 0.00 0.00 32.46 32.80 1jxs n ARG 78 CO 0.00 0.00 0.00 -1.50 0.00 0.00 0.00 177.63 176.13 1jxs s ILE 79 N 0.21 4.52 0.78 8.89 1.10 -1.13 -0.59 121.20 134.98 1jxs s ILE 79 Ca 0.00 -0.14 -0.12 0.00 -0.51 0.00 0.00 60.65 59.88 1jxs s ILE 79 Cb 0.00 -2.99 0.06 0.00 0.15 0.00 0.00 42.46 39.67 1jxs s ILE 79 CO 0.00 0.50 1.13 -1.81 -2.11 0.00 0.00 174.94 172.65 1jxs s ASP 80 N 0.06 4.75 0.00 4.50 1.01 -1.16 -4.68 116.67 121.15 1jxs s ASP 80 Ca 0.04 1.04 0.24 0.00 0.71 0.00 0.00 52.55 54.58 1jxs s ASP 80 Cb -0.13 -1.71 1.41 0.00 1.01 0.00 0.00 42.92 43.51 1jxs s ASP 80 CO 0.01 -1.78 1.82 -0.81 0.21 0.00 0.00 175.17 174.62 1jxs n PRO 81 N -3.27 0.68 -1.42 8.23 -0.04 -1.26 -2.97 135.00 134.96 1jxs n PRO 81 Ca 0.07 0.01 0.03 0.00 -0.04 0.00 0.00 63.50 63.58 1jxs n PRO 81 Cb 0.58 -1.50 0.02 0.00 -0.04 0.00 0.00 33.50 32.56 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 -1.05 2.39 0.04 0.55 0.00 -1.26 -4.89 120.51 116.28 1jxs n ALA 82 Ca 0.17 -2.20 0.00 0.00 0.00 0.00 0.00 53.44 51.41 1jxs n ALA 82 Cb 0.10 -0.71 0.00 0.00 0.00 0.00 0.00 19.45 18.85 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 0.45 0.10 0.00 0.00 7.64 -1.16 -4.83 113.62 115.82 1jxs n SER 83 Ca 0.04 0.13 0.00 0.00 1.01 0.00 0.00 58.87 60.05 1jxs n SER 83 Cb 1.10 0.05 0.00 0.00 -1.01 0.00 0.00 64.21 64.35 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 -2.96 0.00 -0.45 1.43 2.13 -1.18 0.80 120.64 120.41 1jxs n GLU 84 Ca 0.00 0.15 0.36 0.00 0.66 0.00 0.00 57.16 58.33 1jxs n GLU 84 Cb 0.12 -0.51 0.55 0.00 0.27 0.00 0.00 31.44 31.87 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 -0.36 0.00 -0.02 4.31 3.41 -1.26 0.43 113.62 120.13 1jxs n SER 85 Ca 0.00 0.70 -0.16 0.00 -0.26 0.00 0.00 58.87 59.15 1jxs n SER 85 Cb 0.00 -0.33 -0.13 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 0.16 -0.25 4.33 1.57 0.07 -3.34 116.57 119.11 1jxs h LYS 86 Ca 0.63 -0.22 -0.13 0.00 -1.87 0.00 0.00 60.65 59.06 1jxs h LYS 86 Cb 2.70 0.07 -0.01 0.00 0.08 0.00 0.00 32.23 35.07 1jxs h LYS 86 CO -0.01 1.03 -0.41 1.37 -0.57 0.00 0.00 179.45 180.87 1jxs h LEU 87 N -0.61 0.62 -1.61 2.94 -0.00 0.16 -2.53 115.31 114.28 1jxs h LEU 87 Ca -0.05 -0.28 0.12 0.00 -0.00 0.00 0.00 57.88 57.67 1jxs h LEU 87 Cb 1.17 -0.17 -0.02 0.00 -0.00 0.00 0.00 40.66 41.64 1jxs h LEU 87 CO 0.06 0.95 0.63 0.16 -0.00 0.00 0.00 178.44 180.24 1jxs h ILE 88 N 0.48 0.17 0.10 0.15 -2.65 -1.47 0.57 117.51 114.86 1jxs h ILE 88 Ca 0.04 0.00 -0.32 0.00 1.03 0.00 0.00 64.86 65.61 1jxs h ILE 88 Cb 0.91 0.46 -0.02 0.00 -2.05 0.00 0.00 36.82 36.13 1jxs h ILE 88 CO 0.08 0.00 -1.70 -0.08 0.03 0.00 0.00 178.15 176.48 1jxs h GLU 89 N 0.00 0.21 0.00 0.16 4.57 -1.58 -2.74 114.58 115.20 1jxs h GLU 89 Ca 0.19 -0.37 0.00 0.00 -1.18 0.00 0.00 59.36 58.00 1jxs h GLU 89 Cb 1.44 0.14 0.00 0.00 -0.16 0.00 0.00 28.75 30.17 1jxs h GLU 89 CO -0.00 1.04 -0.01 0.94 -1.18 0.00 0.00 179.01 179.80 1jxs n GLN 90 N -3.39 0.03 -0.05 1.92 -0.06 0.17 -3.20 117.38 112.80 1jxs n GLN 90 Ca -0.21 0.02 -0.05 0.00 -2.00 0.00 0.00 57.00 54.76 1jxs n GLN 90 Cb 1.05 -1.53 -0.02 0.00 -4.06 0.00 0.00 30.24 25.68 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 -1.53 0.46 -0.35 1.69 0.00 0.51 -4.29 120.51 117.00 1jxs n ALA 91 Ca 0.07 -0.53 0.37 0.00 0.00 0.00 0.00 53.44 53.35 1jxs n ALA 91 Cb 0.35 0.02 0.70 0.00 0.00 0.00 0.00 19.45 20.52 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 -0.57 0.00 -0.03 0.00 0.04 -1.65 -3.37 116.94 111.36 1jxs h PHE 92 Ca 0.00 0.00 0.00 0.00 2.80 0.00 0.00 57.97 60.77 1jxs h PHE 92 Cb 0.52 0.00 0.00 0.00 2.20 0.00 0.00 35.95 38.67 1jxs h PHE 92 CO -0.22 0.00 0.00 -2.13 -0.60 0.00 0.00 178.31 175.36 1jxs n ARG 93 N -3.83 2.36 -3.34 1.51 3.00 -1.19 -5.00 116.66 110.16 1jxs n ARG 93 Ca 0.28 0.00 -0.26 0.00 -0.00 0.00 0.00 57.85 57.87 1jxs n ARG 93 Cb 1.45 0.00 -0.09 0.00 0.00 0.00 0.00 32.46 33.82 1jxs n ARG 93 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.63 179.26 1jxs n LYS 94 N 0.00 0.78 -0.84 -0.14 4.01 -1.26 -5.06 118.16 115.66 1jxs n LYS 94 Ca 0.00 -3.45 0.11 0.00 -0.51 0.00 0.00 58.31 54.47 1jxs n LYS 94 Cb 0.00 -1.57 -0.03 0.00 -0.51 0.00 0.00 35.03 32.92 1jxs n LYS 94 CO 0.00 0.00 0.00 -2.13 -1.11 0.00 0.00 177.40 174.16 1jxs n ARG 95 N 1.93 -1.69 -3.79 1.97 0.63 -1.26 -4.50 116.66 109.95 1jxs n ARG 95 Ca 0.25 1.11 -0.36 0.00 -0.92 0.00 0.00 57.85 57.94 1jxs n ARG 95 Cb 0.49 -2.06 -0.12 0.00 0.45 0.00 0.00 32.46 31.22 1jxs n ARG 95 CO 0.00 0.00 0.00 1.03 -2.51 0.00 0.00 177.63 176.15 1jxs s ARG 96 N -1.57 2.06 -0.05 -0.14 0.52 -1.26 -5.07 118.95 113.44 1jxs s ARG 96 Ca 0.00 -1.97 -0.30 0.00 -0.52 0.00 0.00 55.73 52.94 1jxs s ARG 96 Cb 0.00 -3.57 -0.03 0.00 0.52 0.00 0.00 34.95 31.87 1jxs s ARG 96 CO 0.00 -1.08 1.09 -1.25 0.02 0.00 0.00 175.30 174.08 1jxs s PRO 97 N 0.87 4.42 0.00 3.54 0.04 -1.26 -5.30 135.00 137.32 1jxs s PRO 97 Ca 0.10 1.54 0.25 0.00 0.04 0.00 0.00 61.00 62.93 1jxs s PRO 97 Cb -0.22 -3.51 0.30 0.00 0.04 0.00 0.00 34.50 31.12 1jxs s PRO 97 CO -0.04 -0.31 1.32 -2.13 0.04 0.00 0.00 177.00 175.89