#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1irj n LYS 4 N -3.68 0.09 -1.97 0.00 2.85 -1.26 -4.78 118.16 109.42 1irj n LYS 4 Ca -0.01 0.30 -0.42 0.00 -1.05 0.00 0.00 58.31 57.13 1irj n LYS 4 Cb 0.59 -1.66 -0.03 0.00 -0.65 0.00 0.00 35.03 33.28 1irj n LYS 4 CO 0.00 0.00 0.00 -1.64 -0.05 0.00 0.00 177.40 175.71 1irj s MET 5 N -3.13 4.21 1.12 -1.58 -1.94 -0.95 -4.99 119.30 112.03 1irj s MET 5 Ca 0.07 2.28 -0.15 0.00 -1.71 0.00 0.00 55.69 56.18 1irj s MET 5 Cb 0.10 -3.56 0.25 0.00 2.01 0.00 0.00 34.83 33.63 1irj s MET 5 CO 0.35 -0.70 1.08 -1.54 -0.01 0.00 0.00 175.02 174.20 1irj s SER 6 N 2.23 1.60 0.20 3.03 1.04 -1.26 -4.78 113.70 115.76 1irj s SER 6 Ca 0.72 1.03 -0.02 0.00 0.48 0.00 0.00 55.95 58.17 1irj s SER 6 Cb -0.39 -1.58 0.15 0.00 0.10 0.00 0.00 66.02 64.31 1irj s SER 6 CO 0.31 -3.75 1.53 1.56 0.98 0.00 0.00 173.24 173.87 1irj h GLN 7 N -2.32 0.50 -0.22 4.02 1.08 -1.98 -1.84 115.11 114.35 1irj h GLN 7 Ca -0.53 -0.31 -0.01 0.00 -1.45 0.00 0.00 58.65 56.35 1irj h GLN 7 Cb 1.32 0.03 -0.01 0.00 -0.05 0.00 0.00 27.48 28.78 1irj h GLN 7 CO 0.48 0.91 0.10 1.25 -0.95 0.00 0.00 178.83 180.62 1irj h LEU 8 N 0.39 0.30 -0.68 1.46 5.85 -1.99 -0.88 115.31 119.77 1irj h LEU 8 Ca 0.01 -0.15 0.00 0.00 0.84 0.00 0.00 57.88 58.58 1irj h LEU 8 Cb 1.06 -0.08 -0.03 0.00 0.37 0.00 0.00 40.66 41.98 1irj h LEU 8 CO 0.10 0.37 0.43 -0.33 -0.34 0.00 0.00 178.44 178.66 1irj h GLU 9 N 0.22 0.91 -0.70 1.25 5.08 -1.88 -0.67 114.58 118.78 1irj h GLU 9 Ca 0.08 -0.07 -0.06 0.00 -1.00 0.00 0.00 59.36 58.30 1irj h GLU 9 Cb 0.15 -0.20 -0.03 0.00 0.50 0.00 0.00 28.75 29.18 1irj h GLU 9 CO -0.01 0.62 0.19 0.00 -1.00 0.00 0.00 179.01 178.82 1irj h ARG 10 N 0.92 1.11 -0.14 2.33 2.47 -1.13 -1.86 114.38 118.08 1irj h ARG 10 Ca 0.25 -0.25 -0.13 0.00 -1.26 0.00 0.00 59.98 58.58 1irj h ARG 10 Cb -0.07 -0.15 -0.01 0.00 -1.65 0.00 0.00 29.97 28.09 1irj h ARG 10 CO -0.05 0.97 -0.48 -0.91 0.56 0.00 0.00 179.97 180.06 1irj h ASN 11 N 1.04 0.39 -0.11 7.04 2.35 -0.82 -1.96 115.58 123.52 1irj h ASN 11 Ca 0.22 -0.19 -0.01 0.00 -0.55 0.00 0.00 56.30 55.77 1irj h ASN 11 Cb 0.34 -0.11 -0.00 0.00 0.05 0.00 0.00 38.32 38.59 1irj h ASN 11 CO -0.00 0.81 0.01 0.40 -1.65 0.00 0.00 177.43 177.00 1irj h ILE 12 N 0.29 1.22 -0.97 2.81 2.04 -0.94 -1.67 117.51 120.29 1irj h ILE 12 Ca 0.02 -0.71 0.08 0.00 1.00 0.00 0.00 64.86 65.25 1irj h ILE 12 Cb 0.95 1.49 -0.07 0.00 -0.74 0.00 0.00 36.82 38.45 1irj h ILE 12 CO 0.08 0.20 0.61 -0.08 0.00 0.00 0.00 178.15 178.97 1irj h GLU 13 N -0.06 1.04 -0.45 2.37 4.81 -1.22 -0.98 114.58 120.09 1irj h GLU 13 Ca 0.03 -0.06 -0.11 0.00 -0.13 0.00 0.00 59.36 59.09 1irj h GLU 13 Cb 0.30 -0.23 -0.02 0.00 0.63 0.00 0.00 28.75 29.43 1irj h GLU 13 CO 0.00 0.69 -0.16 1.15 -0.73 0.00 0.00 179.01 179.96 1irj h THR 14 N 1.07 1.27 -0.41 0.32 2.02 -1.20 -0.47 112.91 115.50 1irj h THR 14 Ca 0.44 -1.27 -0.09 0.00 0.77 0.00 0.00 66.41 66.26 1irj h THR 14 Cb 0.27 1.09 -0.01 0.00 -1.74 0.00 0.00 68.15 67.76 1irj h THR 14 CO -0.21 0.43 -0.10 0.40 0.37 0.00 0.00 175.52 176.42 1irj h ILE 15 N 0.75 1.27 -0.12 3.11 2.04 -0.55 -0.25 117.51 123.78 1irj h ILE 15 Ca 0.11 -1.19 -0.00 0.00 1.00 0.00 0.00 64.86 64.78 1irj h ILE 15 Cb 0.68 1.20 -0.01 0.00 -0.74 0.00 0.00 36.82 37.95 1irj h ILE 15 CO 0.05 0.40 0.07 0.40 0.00 0.00 0.00 178.15 179.07 1irj h ILE 16 N 0.61 1.09 -0.65 -0.67 2.04 -1.03 -0.99 117.51 117.90 1irj h ILE 16 Ca 0.10 -0.24 -0.03 0.00 1.00 0.00 0.00 64.86 65.69 1irj h ILE 16 Cb 0.63 1.03 -0.03 0.00 -0.74 0.00 0.00 36.82 37.71 1irj h ILE 16 CO 0.04 0.08 0.27 0.78 0.00 0.00 0.00 178.15 179.31 1irj h ASN 17 N 0.10 0.86 -0.19 1.72 2.35 -1.01 -1.77 115.58 117.65 1irj h ASN 17 Ca 0.04 -0.11 -0.14 0.00 -0.55 0.00 0.00 56.30 55.54 1irj h ASN 17 Cb 0.07 -0.22 -0.01 0.00 0.05 0.00 0.00 38.32 38.21 1irj h ASN 17 CO -0.01 0.77 -0.38 0.74 -1.65 0.00 0.00 177.43 176.90 1irj h THR 18 N 0.93 1.29 0.41 2.81 2.02 -0.81 0.29 112.91 119.85 1irj h THR 18 Ca 0.22 -1.55 -0.02 0.00 0.77 0.00 0.00 66.41 65.83 1irj h THR 18 Cb 0.17 1.46 0.00 0.00 -1.74 0.00 0.00 68.15 68.04 1irj h THR 18 CO -0.02 0.50 -0.20 0.15 0.37 0.00 0.00 175.52 176.33 1irj h PHE 19 N 0.60 -0.51 0.00 3.16 3.57 -0.77 -2.72 116.94 120.26 1irj h PHE 19 Ca 0.05 -0.01 -0.02 0.00 3.53 0.00 0.00 57.97 61.52 1irj h PHE 19 Cb 0.92 0.17 -0.00 0.00 2.79 0.00 0.00 35.95 39.83 1irj h PHE 19 CO 0.05 -0.27 -0.11 0.45 -2.23 0.00 0.00 178.31 176.19 1irj h HIS 20 N -0.62 0.00 -0.61 0.41 3.86 -1.27 -0.26 115.15 116.66 1irj h HIS 20 Ca -0.06 0.00 -0.00 0.00 -1.16 0.00 0.00 60.37 59.15 1irj h HIS 20 Cb 0.46 0.00 -0.03 0.00 1.06 0.00 0.00 27.41 28.90 1irj h HIS 20 CO -0.03 0.11 0.37 0.37 0.86 0.00 0.00 177.93 179.61 1irj h GLN 21 N 0.00 0.82 0.03 2.45 4.15 -0.62 -2.11 115.11 119.83 1irj h GLN 21 Ca -0.00 -0.07 -0.34 0.00 0.77 0.00 0.00 58.65 59.01 1irj h GLN 21 Cb 0.31 -0.18 -0.05 0.00 0.21 0.00 0.00 27.48 27.78 1irj h GLN 21 CO 0.01 0.58 -2.02 0.66 -1.93 0.00 0.00 178.83 176.13 1irj n TYR 22 N -4.41 0.73 0.25 3.99 4.02 -0.79 -4.37 117.16 116.58 1irj n TYR 22 Ca 0.06 0.22 0.14 0.00 -0.01 0.00 0.00 57.90 58.30 1irj n TYR 22 Cb 0.07 -1.12 0.55 0.00 -0.02 0.00 0.00 39.34 38.82 1irj n TYR 22 CO 0.00 0.00 0.00 0.66 -1.01 0.00 0.00 176.86 176.51 1irj h SER 23 N 0.02 0.00 1.57 7.72 4.64 -0.95 -2.97 113.55 123.58 1irj h SER 23 Ca -0.41 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.91 1irj h SER 23 Cb 2.06 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 64.15 1irj h SER 23 CO 0.05 0.10 -0.07 1.62 -0.87 0.00 0.00 176.83 177.66 1irj h VAL 24 N 0.00 0.00 -0.29 0.95 3.04 -1.19 -3.35 116.25 115.41 1irj h VAL 24 Ca -0.00 -0.64 0.04 0.00 -1.01 0.00 0.00 66.70 65.09 1irj h VAL 24 Cb 0.65 1.60 -0.04 0.00 -2.01 0.00 0.00 31.29 31.49 1irj h VAL 24 CO 0.01 0.00 0.06 0.11 -1.01 0.00 0.00 177.57 176.75 1irj h LYS 25 N 0.00 0.17 -4.21 4.17 1.57 -1.73 -3.45 116.57 113.09 1irj h LYS 25 Ca 0.00 -0.01 -0.12 0.00 -1.87 0.00 0.00 60.65 58.65 1irj h LYS 25 Cb 0.82 -0.04 -0.15 0.00 0.08 0.00 0.00 32.23 32.94 1irj h LYS 25 CO 0.00 0.11 -0.64 -0.51 -0.57 0.00 0.00 179.45 177.84 1irj s LEU 26 N -10.33 2.27 0.00 2.94 1.43 -1.26 -5.10 118.68 108.62 1irj s LEU 26 Ca -0.13 -0.98 0.00 0.00 -1.03 0.00 0.00 54.13 51.99 1irj s LEU 26 Cb 0.11 0.32 0.00 0.00 0.03 0.00 0.00 46.19 46.65 1irj s LEU 26 CO 0.70 -0.63 0.00 0.61 0.23 0.00 0.00 176.35 177.26 1irj n GLY 27 N 0.06 0.96 3.68 -3.19 0.00 -1.26 -4.50 105.19 100.93 1irj n GLY 27 Ca -0.13 -0.60 -0.44 0.00 0.00 0.00 0.00 46.02 44.85 1irj n GLY 27 CO 0.00 0.00 0.00 1.57 0.00 0.00 0.00 173.32 174.89 1irj n HIS 28 N 0.00 2.23 0.24 1.61 -0.00 -1.26 -4.88 115.22 113.16 1irj n HIS 28 Ca 0.00 0.42 0.11 0.00 -0.00 0.00 0.00 57.72 58.25 1irj n HIS 28 Cb 0.00 -2.47 0.57 0.00 -0.00 0.00 0.00 29.99 28.08 1irj n HIS 28 CO 0.00 0.00 0.00 -1.35 -0.00 0.00 0.00 176.34 174.99 1irj h PRO 29 N 4.26 0.00 -0.17 1.57 0.11 -1.79 -3.22 132.00 132.76 1irj h PRO 29 Ca -0.45 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.66 1irj h PRO 29 Cb 1.27 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.38 1irj h PRO 29 CO 0.76 0.19 0.00 -0.25 -0.21 0.00 0.00 178.00 178.49 1irj n ASP 30 N -3.47 2.59 -4.14 -2.05 8.00 -1.26 -2.76 116.55 113.46 1irj n ASP 30 Ca -0.01 -1.85 -0.09 0.00 0.71 0.00 0.00 54.79 53.55 1irj n ASP 30 Cb 0.36 -0.10 -0.10 0.00 -0.02 0.00 0.00 41.12 41.26 1irj n ASP 30 CO 0.00 0.00 0.00 0.42 -0.39 0.00 0.00 177.20 177.23 1irj s THR 31 N -1.80 0.50 -0.25 -3.53 -4.23 -1.22 -4.35 115.64 100.76 1irj s THR 31 Ca 0.34 -1.87 -0.10 0.00 -1.18 0.00 0.00 61.69 58.87 1irj s THR 31 Cb 0.20 -1.60 -0.05 0.00 1.34 0.00 0.00 72.50 72.39 1irj s THR 31 CO 0.30 -0.92 0.16 -0.76 -0.54 0.00 0.00 174.62 172.87 1irj s LEU 32 N -2.97 4.06 0.83 4.79 1.43 -0.20 -4.59 118.68 122.04 1irj s LEU 32 Ca 0.10 0.07 -0.07 0.00 -1.03 0.00 0.00 54.13 53.19 1irj s LEU 32 Cb 0.06 -2.10 0.17 0.00 0.03 0.00 0.00 46.19 44.35 1irj s LEU 32 CO -0.07 0.04 1.14 0.54 0.23 0.00 0.00 176.35 178.23 1irj s ASN 33 N 1.24 3.74 0.30 2.29 2.20 -1.26 -0.35 114.94 123.10 1irj s ASN 33 Ca 0.07 -0.17 0.03 0.00 -0.94 0.00 0.00 52.86 51.85 1irj s ASN 33 Cb -0.14 -0.03 0.61 0.00 -2.00 0.00 0.00 41.25 39.69 1irj s ASN 33 CO 0.06 -2.29 1.85 -0.61 -2.94 0.00 0.00 177.10 173.17 1irj h GLN 34 N -1.03 0.91 -0.33 3.55 4.15 -1.99 -1.69 115.11 118.68 1irj h GLN 34 Ca -0.39 -0.05 -0.10 0.00 0.77 0.00 0.00 58.65 58.88 1irj h GLN 34 Cb 1.25 -0.21 -0.01 0.00 0.21 0.00 0.00 27.48 28.72 1irj h GLN 34 CO 0.37 0.60 -0.19 0.78 -1.93 0.00 0.00 178.83 178.47 1irj h GLY 35 N 0.94 0.76 1.05 2.39 0.00 -1.97 -0.97 103.07 105.27 1irj h GLY 35 Ca 0.48 -0.71 -0.05 0.00 0.00 0.00 0.00 47.33 47.06 1irj h GLY 35 CO -0.25 0.64 0.29 0.83 0.00 0.00 0.00 176.54 178.06 1irj h GLU 36 N 0.47 1.19 -0.32 4.80 5.08 -1.82 -1.71 114.58 122.27 1irj h GLU 36 Ca 0.07 -0.23 -0.07 0.00 -1.00 0.00 0.00 59.36 58.13 1irj h GLU 36 Cb 0.73 -0.19 -0.01 0.00 0.50 0.00 0.00 28.75 29.78 1irj h GLU 36 CO 0.05 0.98 -0.06 0.35 -1.00 0.00 0.00 179.01 179.34 1irj h PHE 37 N 1.16 0.68 -0.68 4.33 3.57 -1.23 -1.89 116.94 122.88 1irj h PHE 37 Ca 0.26 -0.14 -0.02 0.00 3.53 0.00 0.00 57.97 61.61 1irj h PHE 37 Cb 0.25 -0.17 -0.03 0.00 2.79 0.00 0.00 35.95 38.79 1irj h PHE 37 CO 0.02 0.77 0.36 0.87 -2.23 0.00 0.00 178.31 178.10 1irj h LYS 38 N 0.39 0.95 -0.36 1.11 1.57 -1.03 -1.39 116.57 117.81 1irj h LYS 38 Ca 0.08 -0.11 -0.11 0.00 -1.87 0.00 0.00 60.65 58.65 1irj h LYS 38 Cb 0.54 -0.19 -0.01 0.00 0.08 0.00 0.00 32.23 32.65 1irj h LYS 38 CO 0.03 0.71 -0.19 1.49 -0.57 0.00 0.00 179.45 180.92 1irj h GLU 39 N 0.96 0.77 -0.36 3.15 4.81 -1.13 -1.04 114.58 121.75 1irj h GLU 39 Ca 0.24 -0.34 -0.02 0.00 -0.13 0.00 0.00 59.36 59.11 1irj h GLU 39 Cb 0.04 -0.02 -0.02 0.00 0.63 0.00 0.00 28.75 29.39 1irj h GLU 39 CO -0.04 0.96 0.16 1.25 -0.73 0.00 0.00 179.01 180.62 1irj h LEU 40 N 0.56 0.47 -0.58 1.64 6.46 -1.08 -1.12 115.31 121.66 1irj h LEU 40 Ca 0.08 -0.14 -0.01 0.00 -0.12 0.00 0.00 57.88 57.69 1irj h LEU 40 Cb 0.74 -0.12 -0.03 0.00 -0.73 0.00 0.00 40.66 40.52 1irj h LEU 40 CO 0.06 0.48 0.32 0.58 -0.62 0.00 0.00 178.44 179.26 1irj h VAL 41 N 0.43 1.19 -0.21 1.05 2.07 -1.22 0.19 116.25 119.76 1irj h VAL 41 Ca 0.12 -0.48 -0.17 0.00 0.82 0.00 0.00 66.70 66.99 1irj h VAL 41 Cb 0.14 0.45 -0.00 0.00 -1.52 0.00 0.00 31.29 30.36 1irj h VAL 41 CO -0.01 0.21 -0.57 -0.09 0.02 0.00 0.00 177.57 177.12 1irj h ARG 42 N 0.79 0.65 0.14 1.57 2.43 -1.08 -2.08 114.38 116.80 1irj h ARG 42 Ca 0.20 -0.42 -0.35 0.00 -0.81 0.00 0.00 59.98 58.60 1irj h ARG 42 Cb 0.05 0.05 -0.01 0.00 -0.42 0.00 0.00 29.97 29.64 1irj h ARG 42 CO -0.03 1.04 -1.85 0.87 -1.51 0.00 0.00 179.97 178.49 1irj h LYS 43 N 0.50 0.29 -0.08 0.20 1.57 -1.16 -3.40 116.57 114.49 1irj h LYS 43 Ca 0.00 -0.49 0.00 0.00 -1.87 0.00 0.00 60.65 58.29 1irj h LYS 43 Cb 1.14 0.18 0.00 0.00 0.08 0.00 0.00 32.23 33.63 1irj h LYS 43 CO 0.11 1.19 0.00 -0.25 -0.57 0.00 0.00 179.45 179.93 1irj n ASP 44 N -3.48 1.91 -1.60 0.86 8.00 0.65 -4.55 116.55 118.32 1irj n ASP 44 Ca -0.27 -1.52 -0.01 0.00 0.71 0.00 0.00 54.79 53.71 1irj n ASP 44 Cb 1.06 -0.05 0.08 0.00 -0.02 0.00 0.00 41.12 42.19 1irj n ASP 44 CO 0.00 0.00 0.00 0.18 -0.39 0.00 0.00 177.20 176.99 1irj n LEU 45 N 0.33 2.22 -0.17 0.64 4.77 -0.78 -4.84 117.00 119.16 1irj n LEU 45 Ca 0.05 -3.18 0.13 0.00 -0.03 0.00 0.00 56.01 52.98 1irj n LEU 45 Cb 0.24 -0.11 0.46 0.00 -2.33 0.00 0.00 43.42 41.68 1irj n LEU 45 CO 0.05 1.12 1.21 1.56 -1.33 0.00 0.00 177.39 179.99 1irj h GLN 46 N 1.52 0.49 0.00 3.23 4.20 -1.76 -0.19 115.11 122.60 1irj h GLN 46 Ca -0.05 -0.03 -0.20 0.00 0.06 0.00 0.00 58.65 58.42 1irj h GLN 46 Cb 1.46 -0.11 -0.03 0.00 0.30 0.00 0.00 27.48 29.10 1irj h GLN 46 CO 0.19 0.33 -1.35 0.09 -0.67 0.00 0.00 178.83 177.42 1irj n ASN 47 N -4.49 1.88 0.31 1.46 3.02 -1.26 -2.78 115.26 113.40 1irj n ASN 47 Ca 0.13 0.44 0.19 0.00 -0.03 0.00 0.00 54.58 55.31 1irj n ASN 47 Cb 0.44 -0.88 1.01 0.00 -0.61 0.00 0.00 39.78 39.74 1irj n ASN 47 CO 0.00 0.00 0.00 -0.26 -2.62 0.00 0.00 177.26 174.38 1irj h PHE 48 N -1.00 0.00 -0.77 3.10 0.05 -1.92 -2.66 116.94 113.75 1irj h PHE 48 Ca -0.31 0.00 -0.41 0.00 3.82 0.00 0.00 57.97 61.07 1irj h PHE 48 Cb 1.15 0.00 -0.41 0.00 2.00 0.00 0.00 35.95 38.69 1irj h PHE 48 CO -0.08 0.02 -0.98 1.28 -0.18 0.00 0.00 178.31 178.37 1irj n LEU 49 N -3.37 3.10 -0.02 1.54 4.77 -0.08 -4.88 117.00 118.05 1irj n LEU 49 Ca -0.02 -4.00 -0.11 0.00 -0.03 0.00 0.00 56.01 51.84 1irj n LEU 49 Cb 0.12 0.07 -0.06 0.00 -2.33 0.00 0.00 43.42 41.23 1irj n LEU 49 CO 0.24 1.64 0.83 0.50 -1.33 0.00 0.00 177.39 179.27 1irj h LYS 50 N 2.52 0.17 0.00 3.23 3.64 -1.29 -1.12 116.57 123.72 1irj h LYS 50 Ca 0.10 -0.03 0.00 0.00 -1.27 0.00 0.00 60.65 59.45 1irj h LYS 50 Cb 1.30 -0.03 0.00 0.00 -0.41 0.00 0.00 32.23 33.09 1irj h LYS 50 CO 0.51 0.28 0.00 1.17 -2.27 0.00 0.00 179.45 179.14 1irj n LYS 51 N -4.91 0.00 -0.33 1.90 4.81 -1.26 -3.30 118.16 115.08 1irj n LYS 51 Ca -0.05 0.36 0.19 0.00 -0.87 0.00 0.00 58.31 57.94 1irj n LYS 51 Cb 0.12 -1.35 0.37 0.00 0.02 0.00 0.00 35.03 34.18 1irj n LYS 51 CO 0.00 0.00 0.00 0.39 1.17 0.00 0.00 177.40 178.96 1irj n GLU 52 N -1.57 -0.07 0.11 1.64 4.71 -1.25 0.49 120.64 124.70 1irj n GLU 52 Ca 0.00 1.42 0.05 0.00 -0.01 0.00 0.00 57.16 58.62 1irj n GLU 52 Cb 0.00 -2.33 0.28 0.00 -1.01 0.00 0.00 31.44 28.38 1irj n GLU 52 CO 0.00 0.00 0.00 0.09 0.09 0.00 0.00 177.13 177.31 1irj n ASN 53 N -5.37 0.27 -0.34 1.62 3.02 -0.43 -0.93 115.26 113.11 1irj n ASN 53 Ca 0.27 0.53 0.14 0.00 -0.03 0.00 0.00 54.58 55.50 1irj n ASN 53 Cb 0.89 -0.53 0.63 0.00 -0.61 0.00 0.00 39.78 40.17 1irj n ASN 53 CO 0.00 0.00 0.00 0.29 -2.62 0.00 0.00 177.26 174.93 1irj n LYS 54 N -1.86 1.44 -3.48 3.52 4.76 0.18 -4.58 118.16 118.14 1irj n LYS 54 Ca -0.01 -0.68 -0.25 0.00 -2.87 0.00 0.00 58.31 54.50 1irj n LYS 54 Cb 0.19 -1.49 -0.13 0.00 -1.84 0.00 0.00 35.03 31.77 1irj n LYS 54 CO 0.00 0.00 0.00 1.21 -1.37 0.00 0.00 177.40 177.24 1irj s ASN 55 N -2.03 2.82 0.35 4.39 3.84 -0.11 -5.01 114.94 119.19 1irj s ASN 55 Ca 0.40 -1.21 0.15 0.00 0.21 0.00 0.00 52.86 52.40 1irj s ASN 55 Cb 0.21 -0.05 1.04 0.00 -0.55 0.00 0.00 41.25 41.91 1irj s ASN 55 CO 0.35 -0.41 1.71 -0.08 -2.79 0.00 0.00 177.10 175.89 1irj h GLU 56 N 8.19 0.40 -0.12 0.43 4.81 -1.81 0.64 114.58 127.13 1irj h GLU 56 Ca -0.15 -0.02 -0.03 0.00 -0.13 0.00 0.00 59.36 59.03 1irj h GLU 56 Cb 1.03 -0.09 -0.01 0.00 0.63 0.00 0.00 28.75 30.31 1irj h GLU 56 CO 0.38 0.27 -0.05 -0.22 -0.73 0.00 0.00 179.01 178.66 1irj h LYS 57 N 0.42 0.17 -0.26 1.92 3.64 -1.95 -0.68 116.57 119.83 1irj h LYS 57 Ca 0.68 -0.03 -0.10 0.00 -1.27 0.00 0.00 60.65 59.93 1irj h LYS 57 Cb 1.55 -0.03 -0.00 0.00 -0.41 0.00 0.00 32.23 33.33 1irj h LYS 57 CO -0.47 0.24 -0.22 0.28 -2.27 0.00 0.00 179.45 177.00 1irj h VAL 58 N 0.17 1.31 -0.60 2.00 2.07 -0.00 -1.02 116.25 120.18 1irj h VAL 58 Ca 0.04 -1.37 -0.03 0.00 0.82 0.00 0.00 66.70 66.16 1irj h VAL 58 Cb 0.20 1.61 -0.03 0.00 -1.52 0.00 0.00 31.29 31.56 1irj h VAL 58 CO 0.01 0.43 0.26 0.40 0.02 0.00 0.00 177.57 178.70 1irj h ILE 59 N 0.34 1.22 -0.97 4.57 1.08 -1.12 -0.36 117.51 122.26 1irj h ILE 59 Ca 0.05 -0.65 0.05 0.00 -0.39 0.00 0.00 64.86 63.91 1irj h ILE 59 Cb 0.77 0.54 -0.06 0.00 -3.07 0.00 0.00 36.82 35.00 1irj h ILE 59 CO 0.06 0.26 0.63 -0.33 -0.69 0.00 0.00 178.15 178.08 1irj h GLU 60 N 0.82 1.16 -0.23 2.37 5.08 -1.02 -1.16 114.58 121.61 1irj h GLU 60 Ca 0.20 -0.07 -0.08 0.00 -1.00 0.00 0.00 59.36 58.41 1irj h GLU 60 Cb 0.16 -0.26 -0.01 0.00 0.50 0.00 0.00 28.75 29.13 1irj h GLU 60 CO -0.02 0.77 -0.22 1.25 -1.00 0.00 0.00 179.01 179.79 1irj h HIS 61 N 1.19 0.45 -0.45 4.33 2.76 -0.16 -1.97 115.15 121.31 1irj h HIS 61 Ca 0.40 -0.08 -0.06 0.00 -2.20 0.00 0.00 60.37 58.43 1irj h HIS 61 Cb 0.07 -0.12 -0.02 0.00 1.55 0.00 0.00 27.41 28.89 1irj h HIS 61 CO -0.01 0.61 0.04 0.82 -1.30 0.00 0.00 177.93 178.09 1irj h ILE 62 N 0.37 1.25 -0.75 6.26 2.04 0.03 -1.91 117.51 124.80 1irj h ILE 62 Ca 0.06 -0.97 0.01 0.00 1.00 0.00 0.00 64.86 64.96 1irj h ILE 62 Cb 0.59 0.99 -0.04 0.00 -0.74 0.00 0.00 36.82 37.63 1irj h ILE 62 CO 0.04 0.34 0.49 -0.03 0.00 0.00 0.00 178.15 178.99 1irj h MET 63 N 0.63 0.97 -0.50 2.37 4.05 -0.82 -0.56 114.93 121.06 1irj h MET 63 Ca 0.13 -0.06 -0.03 0.00 -0.28 0.00 0.00 59.70 59.46 1irj h MET 63 Cb 0.43 -0.22 -0.02 0.00 -0.80 0.00 0.00 31.60 30.99 1irj h MET 63 CO 0.01 0.64 0.18 0.93 0.23 0.00 0.00 176.91 178.91 1irj h GLU 64 N 1.00 0.73 -0.57 0.39 5.08 -1.15 0.21 114.58 120.27 1irj h GLU 64 Ca 0.28 -0.11 -0.11 0.00 -1.00 0.00 0.00 59.36 58.41 1irj h GLU 64 Cb -0.10 -0.13 -0.02 0.00 0.50 0.00 0.00 28.75 29.00 1irj h GLU 64 CO -0.06 0.62 -0.07 -0.44 -1.00 0.00 0.00 179.01 178.05 1irj h ASP 65 N 0.72 1.05 1.23 1.42 3.45 -0.50 -3.03 116.42 120.76 1irj h ASP 65 Ca 0.17 -0.33 -0.10 0.00 0.43 0.00 0.00 57.03 57.20 1irj h ASP 65 Cb 0.17 -0.28 -0.01 0.00 -0.56 0.00 0.00 39.33 38.65 1irj h ASP 65 CO -0.01 1.13 -0.46 -0.07 -1.57 0.00 0.00 179.24 178.26 1irj h LEU 66 N 0.95 0.00 -7.00 1.55 3.38 -0.50 -3.39 115.31 110.29 1irj h LEU 66 Ca 0.15 0.00 -0.68 0.00 0.09 0.00 0.00 57.88 57.45 1irj h LEU 66 Cb 0.64 0.00 -0.06 0.00 0.09 0.00 0.00 40.66 41.33 1irj h LEU 66 CO 0.04 0.46 2.57 -0.67 0.09 0.00 0.00 178.44 180.94 1irj n ASP 67 N -3.33 4.31 -0.22 -0.43 2.03 0.69 -4.73 116.55 114.87 1irj n ASP 67 Ca 0.01 -2.87 -0.01 0.00 0.52 0.00 0.00 54.79 52.44 1irj n ASP 67 Cb 0.65 -1.69 0.06 0.00 -0.72 0.00 0.00 41.12 39.42 1irj n ASP 67 CO 0.00 0.00 0.00 0.74 -1.92 0.00 0.00 177.20 176.02 1irj h THR 68 N 4.87 0.31 -0.40 5.18 2.02 -1.81 -0.12 112.91 122.95 1irj h THR 68 Ca 0.49 0.00 0.00 0.00 0.77 0.00 0.00 66.41 67.67 1irj h THR 68 Cb 0.77 0.31 0.00 0.00 -1.74 0.00 0.00 68.15 67.49 1irj h THR 68 CO 1.66 0.00 0.00 -0.46 0.37 0.00 0.00 175.52 177.09 1irj n ASN 69 N -5.45 2.15 -4.32 4.18 0.23 -1.26 -4.95 115.26 105.85 1irj n ASN 69 Ca 0.08 -2.00 -0.36 0.00 -0.53 0.00 0.00 54.58 51.77 1irj n ASN 69 Cb 0.34 -0.27 -0.06 0.00 -2.08 0.00 0.00 39.78 37.71 1irj n ASN 69 CO 0.00 0.00 0.00 0.00 -0.93 0.00 0.00 177.26 176.33 1irj n ALA 70 N 0.68 -1.54 -0.57 -2.53 0.00 -0.06 -4.83 120.51 111.66 1irj n ALA 70 Ca 0.14 -0.21 0.09 0.00 0.00 0.00 0.00 53.44 53.45 1irj n ALA 70 Cb 0.34 -2.21 0.36 0.00 0.00 0.00 0.00 19.45 17.93 1irj n ALA 70 CO 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 177.50 177.10 1irj n ASP 71 N -2.70 4.75 -1.20 0.00 5.68 -1.26 -4.92 116.55 116.90 1irj n ASP 71 Ca -0.07 -2.45 -0.15 0.00 -0.50 0.00 0.00 54.79 51.62 1irj n ASP 71 Cb 0.56 -0.58 -0.06 0.00 -1.14 0.00 0.00 41.12 39.89 1irj n ASP 71 CO 0.00 0.00 0.00 0.29 -1.33 0.00 0.00 177.20 176.16 1irj n LYS 72 N 1.12 -1.07 -4.13 0.11 4.76 -1.26 -4.99 118.16 112.70 1irj n LYS 72 Ca 0.26 1.03 -0.15 0.00 -2.87 0.00 0.00 58.31 56.57 1irj n LYS 72 Cb 0.89 -5.18 -0.14 0.00 -1.84 0.00 0.00 35.03 28.76 1irj n LYS 72 CO 0.00 0.00 0.00 -0.65 -1.37 0.00 0.00 177.40 175.38 1irj s GLN 73 N -3.36 0.46 -0.28 1.97 -1.52 -1.26 -4.27 119.66 111.39 1irj s GLN 73 Ca 0.00 -0.36 -0.09 0.00 -1.95 0.00 0.00 55.36 52.96 1irj s GLN 73 Cb 0.00 -0.38 -0.02 0.00 -0.22 0.00 0.00 33.01 32.39 1irj s GLN 73 CO 0.00 0.10 0.12 -0.51 -0.25 0.00 0.00 175.29 174.75 1irj s LEU 74 N -0.56 3.80 0.77 2.90 1.43 0.53 -4.85 118.68 122.70 1irj s LEU 74 Ca -0.02 -0.32 -0.10 0.00 -1.03 0.00 0.00 54.13 52.67 1irj s LEU 74 Cb -0.04 -1.98 0.08 0.00 0.03 0.00 0.00 46.19 44.27 1irj s LEU 74 CO -0.00 -0.10 1.11 -0.94 0.23 0.00 0.00 176.35 176.65 1irj s SER 75 N 1.63 4.58 0.11 2.29 1.04 -1.26 -1.03 113.70 121.06 1irj s SER 75 Ca 0.06 0.62 -0.21 0.00 0.48 0.00 0.00 55.95 56.89 1irj s SER 75 Cb -0.16 -1.16 -0.09 0.00 0.10 0.00 0.00 66.02 64.71 1irj s SER 75 CO 0.06 -1.81 1.74 0.15 0.98 0.00 0.00 173.24 174.36 1irj h PHE 76 N -0.88 0.04 -0.20 5.02 3.57 -1.99 -0.24 116.94 122.26 1irj h PHE 76 Ca -0.45 0.01 0.03 0.00 3.53 0.00 0.00 57.97 61.09 1irj h PHE 76 Cb 1.32 -0.00 -0.01 0.00 2.79 0.00 0.00 35.95 40.05 1irj h PHE 76 CO 0.27 0.02 0.13 1.05 -2.23 0.00 0.00 178.31 177.54 1irj h GLU 77 N 0.07 0.12 0.00 1.11 4.11 -1.97 -1.04 114.58 116.98 1irj h GLU 77 Ca 0.05 -0.01 -0.07 0.00 0.07 0.00 0.00 59.36 59.40 1irj h GLU 77 Cb 0.04 -0.03 0.01 0.00 0.50 0.00 0.00 28.75 29.27 1irj h GLU 77 CO -0.06 0.08 -0.29 0.93 0.07 0.00 0.00 179.01 179.74 1irj h GLU 78 N 0.13 0.19 -0.48 1.06 5.08 -1.74 -3.35 114.58 115.47 1irj h GLU 78 Ca 0.08 -0.21 0.02 0.00 -1.00 0.00 0.00 59.36 58.26 1irj h GLU 78 Cb 0.18 0.06 -0.03 0.00 0.50 0.00 0.00 28.75 29.46 1irj h GLU 78 CO -0.01 0.95 0.28 0.35 -1.00 0.00 0.00 179.01 179.57 1irj h PHE 79 N -0.49 0.52 0.00 4.33 3.57 -0.54 -2.75 116.94 121.58 1irj h PHE 79 Ca -0.04 0.02 -0.00 0.00 3.53 0.00 0.00 57.97 61.48 1irj h PHE 79 Cb 1.05 -0.16 -0.00 0.00 2.79 0.00 0.00 35.95 39.63 1irj h PHE 79 CO 0.18 0.29 -0.00 -0.84 -2.23 0.00 0.00 178.31 175.71 1irj h ILE 80 N 0.55 0.01 0.00 1.41 3.07 -1.33 0.44 117.51 121.65 1irj h ILE 80 Ca 0.19 -0.01 -0.00 0.00 1.55 0.00 0.00 64.86 66.59 1irj h ILE 80 Cb 0.03 1.01 -0.00 0.00 -0.27 0.00 0.00 36.82 37.60 1irj h ILE 80 CO -0.10 0.00 -0.00 0.24 -1.05 0.00 0.00 178.15 177.24 1irj h MET 81 N 0.00 0.00 -0.80 0.16 2.86 -1.61 -0.48 114.93 115.06 1irj h MET 81 Ca -0.00 0.00 0.05 0.00 -2.06 0.00 0.00 59.70 57.69 1irj h MET 81 Cb 0.01 0.00 -0.05 0.00 0.06 0.00 0.00 31.60 31.62 1irj h MET 81 CO 0.00 0.00 0.53 1.25 1.06 0.00 0.00 176.91 179.75 1irj h LEU 82 N 0.00 0.80 -1.60 1.22 5.85 -1.07 -1.01 115.31 119.50 1irj h LEU 82 Ca -0.00 -0.00 0.08 0.00 0.84 0.00 0.00 57.88 58.80 1irj h LEU 82 Cb 0.14 -0.17 -0.04 0.00 0.37 0.00 0.00 40.66 40.96 1irj h LEU 82 CO 0.00 0.53 0.39 0.24 -0.34 0.00 0.00 178.44 179.26 1irj h MET 83 N 0.91 0.46 0.00 1.25 2.86 -1.27 -0.61 114.93 118.54 1irj h MET 83 Ca 0.34 -0.03 0.00 0.00 -2.06 0.00 0.00 59.70 57.95 1irj h MET 83 Cb 0.16 -0.10 0.00 0.00 0.06 0.00 0.00 31.60 31.72 1irj h MET 83 CO -0.11 0.31 -0.19 0.00 1.06 0.00 0.00 176.91 177.97 1irj n ALA 84 N -2.50 2.58 0.08 6.32 0.00 -0.41 -3.72 120.51 122.86 1irj n ALA 84 Ca 0.09 -0.13 0.05 0.00 0.00 0.00 0.00 53.44 53.45 1irj n ALA 84 Cb 0.30 -1.37 -0.03 0.00 0.00 0.00 0.00 19.45 18.36 1irj n ALA 84 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1irj h ARG 85 N 0.00 0.00 0.00 0.00 2.47 -0.80 -3.52 114.38 112.53 1irj h ARG 85 Ca 0.00 0.00 0.00 0.00 -1.26 0.00 0.00 59.98 58.72 1irj h ARG 85 Cb 0.64 0.00 0.00 0.00 -1.65 0.00 0.00 29.97 28.96 1irj h ARG 85 CO 0.00 0.18 0.00 1.28 0.56 0.00 0.00 179.97 181.99