#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1irj s MET 5 N 0.00 1.75 1.13 1.64 -2.45 -1.26 -5.15 119.30 114.96 1irj s MET 5 Ca 0.00 -2.03 -0.19 0.00 -1.25 0.00 0.00 55.69 52.22 1irj s MET 5 Cb 0.00 -0.47 0.11 0.00 1.25 0.00 0.00 34.83 35.72 1irj s MET 5 CO 0.00 -0.41 0.00 -1.13 1.05 0.00 0.00 175.02 174.53 1irj n SER 6 N -1.05 -2.37 -0.07 1.11 3.41 -1.26 -4.66 113.62 108.74 1irj n SER 6 Ca -0.03 -0.14 0.00 0.00 -0.26 0.00 0.00 58.87 58.45 1irj n SER 6 Cb 0.65 -0.95 0.30 0.00 -0.26 0.00 0.00 64.21 63.95 1irj n SER 6 CO 0.00 0.00 0.00 0.06 -0.16 0.00 0.00 175.04 174.94 1irj h GLN 7 N -2.10 0.68 -0.10 4.33 3.07 -2.01 -0.39 115.11 118.59 1irj h GLN 7 Ca -0.54 -0.10 -0.04 0.00 0.09 0.00 0.00 58.65 58.07 1irj h GLN 7 Cb 1.36 -0.13 -0.01 0.00 0.08 0.00 0.00 27.48 28.79 1irj h GLN 7 CO 0.39 0.57 -0.10 1.25 0.09 0.00 0.00 178.83 181.02 1irj h LEU 8 N 0.68 0.14 0.68 0.06 6.46 -1.99 0.26 115.31 121.60 1irj h LEU 8 Ca 0.16 -0.02 -0.03 0.00 -0.12 0.00 0.00 57.88 57.87 1irj h LEU 8 Cb 0.14 -0.04 0.01 0.00 -0.73 0.00 0.00 40.66 40.04 1irj h LEU 8 CO -0.02 0.27 -0.32 -0.08 -0.62 0.00 0.00 178.44 177.67 1irj h GLU 9 N 0.15 -0.87 -0.45 1.25 4.22 -1.40 -2.71 114.58 114.77 1irj h GLU 9 Ca 0.03 0.06 0.09 0.00 0.08 0.00 0.00 59.36 59.62 1irj h GLU 9 Cb 0.29 0.20 -0.10 0.00 0.50 0.00 0.00 28.75 29.64 1irj h GLU 9 CO 0.02 -0.58 -0.34 0.00 -2.18 0.00 0.00 179.01 175.92 1irj h ARG 10 N -1.23 -0.23 -0.98 1.92 2.47 -1.05 0.29 114.38 115.58 1irj h ARG 10 Ca -0.09 0.02 0.12 0.00 -1.26 0.00 0.00 59.98 58.77 1irj h ARG 10 Cb 0.70 0.05 -0.14 0.00 -1.65 0.00 0.00 29.97 28.93 1irj h ARG 10 CO 0.15 -0.15 -0.48 -0.91 0.56 0.00 0.00 179.97 179.14 1irj h ASN 11 N -0.23 -1.75 -0.35 7.04 -0.26 -0.49 0.69 115.58 120.21 1irj h ASN 11 Ca 0.19 0.32 -0.03 0.00 -0.56 0.00 0.00 56.30 56.22 1irj h ASN 11 Cb 0.55 0.84 -0.01 0.00 -1.06 0.00 0.00 38.32 38.63 1irj h ASN 11 CO -0.58 -0.27 0.12 0.40 -1.06 0.00 0.00 177.43 176.04 1irj h ILE 12 N -0.01 1.20 -0.09 2.81 2.04 -0.80 -2.05 117.51 120.61 1irj h ILE 12 Ca 0.26 -0.65 0.03 0.00 1.00 0.00 0.00 64.86 65.50 1irj h ILE 12 Cb 0.52 0.98 -0.00 0.00 -0.74 0.00 0.00 36.82 37.57 1irj h ILE 12 CO -0.95 0.22 0.08 -0.08 0.00 0.00 0.00 178.15 177.42 1irj h GLU 13 N 0.41 0.00 0.13 2.37 4.57 0.20 -1.80 114.58 120.46 1irj h GLU 13 Ca 0.11 0.00 -0.01 0.00 -1.18 0.00 0.00 59.36 58.29 1irj h GLU 13 Cb 0.23 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 28.82 1irj h GLU 13 CO -0.01 0.00 -0.06 1.15 -1.18 0.00 0.00 179.01 178.91 1irj h THR 14 N 0.00 0.71 -0.91 0.32 2.02 0.72 -2.99 112.91 112.78 1irj h THR 14 Ca 0.04 -1.22 0.21 0.00 0.77 0.00 0.00 66.41 66.21 1irj h THR 14 Cb 0.20 1.25 -0.12 0.00 -1.74 0.00 0.00 68.15 67.73 1irj h THR 14 CO -0.00 0.21 0.44 0.40 0.37 0.00 0.00 175.52 176.93 1irj h ILE 15 N -0.95 0.54 0.98 3.11 2.04 -1.07 -0.57 117.51 121.60 1irj h ILE 15 Ca -0.02 -0.17 -0.05 0.00 1.00 0.00 0.00 64.86 65.63 1irj h ILE 15 Cb 0.47 0.02 0.01 0.00 -0.74 0.00 0.00 36.82 36.58 1irj h ILE 15 CO 0.03 0.09 -0.48 0.40 0.00 0.00 0.00 178.15 178.19 1irj h ILE 16 N 0.48 0.00 0.00 -0.67 2.04 -1.42 -1.97 117.51 115.97 1irj h ILE 16 Ca 0.55 0.00 -0.00 0.00 1.00 0.00 0.00 64.86 66.41 1irj h ILE 16 Cb 1.00 0.00 -0.00 0.00 -0.74 0.00 0.00 36.82 37.08 1irj h ILE 16 CO -0.48 0.00 -0.01 0.78 0.00 0.00 0.00 178.15 178.44 1irj h ASN 17 N -1.32 0.00 -0.14 1.72 2.35 -1.24 -2.07 115.58 114.87 1irj h ASN 17 Ca -0.13 0.00 -0.07 0.00 -0.55 0.00 0.00 56.30 55.54 1irj h ASN 17 Cb 1.02 0.00 -0.00 0.00 0.05 0.00 0.00 38.32 39.38 1irj h ASN 17 CO 0.22 0.01 -0.20 0.74 -1.65 0.00 0.00 177.43 176.55 1irj h THR 18 N 0.00 1.36 -0.93 2.81 2.02 -0.99 0.11 112.91 117.29 1irj h THR 18 Ca -0.00 -1.41 -0.00 0.00 0.77 0.00 0.00 66.41 65.77 1irj h THR 18 Cb 0.02 1.94 -0.05 0.00 -1.74 0.00 0.00 68.15 68.33 1irj h THR 18 CO 0.00 0.42 0.57 0.15 0.37 0.00 0.00 175.52 177.03 1irj h PHE 19 N 0.00 1.21 0.00 3.16 3.57 -0.90 -1.89 116.94 122.09 1irj h PHE 19 Ca 0.02 0.00 -0.00 0.00 3.53 0.00 0.00 57.97 61.52 1irj h PHE 19 Cb 0.76 -0.40 -0.00 0.00 2.79 0.00 0.00 35.95 39.10 1irj h PHE 19 CO 0.09 0.79 -0.01 0.45 -2.23 0.00 0.00 178.31 177.41 1irj h HIS 20 N 1.27 0.00 -0.36 0.41 3.86 -1.34 -0.57 115.15 118.42 1irj h HIS 20 Ca 0.33 0.00 -0.03 0.00 -1.16 0.00 0.00 60.37 59.51 1irj h HIS 20 Cb -0.08 0.00 -0.02 0.00 1.06 0.00 0.00 27.41 28.38 1irj h HIS 20 CO 0.00 0.01 0.08 0.37 0.86 0.00 0.00 177.93 179.25 1irj h GLN 21 N 0.00 0.52 0.00 2.45 4.15 -0.12 -3.13 115.11 118.99 1irj h GLN 21 Ca -0.00 -0.09 -0.38 0.00 0.77 0.00 0.00 58.65 58.95 1irj h GLN 21 Cb 0.97 -0.09 -0.07 0.00 0.21 0.00 0.00 27.48 28.50 1irj h GLN 21 CO 0.00 0.49 -2.43 0.66 -1.93 0.00 0.00 178.83 175.62 1irj n TYR 22 N -4.34 0.05 0.29 3.99 4.02 -1.14 -4.48 117.16 115.55 1irj n TYR 22 Ca 0.02 0.01 0.13 0.00 -0.01 0.00 0.00 57.90 58.05 1irj n TYR 22 Cb 0.19 -1.01 0.83 0.00 -0.02 0.00 0.00 39.34 39.33 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 0.00 0.00 1.37 7.72 4.64 -1.16 -2.18 113.55 123.94 1irj h SER 23 Ca -0.56 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.76 1irj h SER 23 Cb 1.99 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 64.08 1irj h SER 23 CO -0.05 0.00 -0.01 0.52 -0.87 0.00 0.00 176.83 176.42 1irj n VAL 24 N -4.06 0.47 -0.17 0.95 0.31 -1.18 -4.10 118.33 110.55 1irj n VAL 24 Ca -0.03 -0.23 -0.08 0.00 -0.01 0.00 0.00 64.34 63.99 1irj n VAL 24 Cb 0.09 -0.56 0.06 0.00 -0.91 0.00 0.00 33.84 32.52 1irj n VAL 24 CO 0.00 0.00 0.00 0.11 -1.32 0.00 0.00 176.83 175.62 1irj h LYS 25 N 0.00 0.97 -4.39 5.55 1.57 -1.63 -3.46 116.57 115.18 1irj h LYS 25 Ca 0.00 -0.32 -0.23 0.00 -1.87 0.00 0.00 60.65 58.23 1irj h LYS 25 Cb 0.69 -0.08 -0.20 0.00 0.08 0.00 0.00 32.23 32.72 1irj h LYS 25 CO 0.00 0.99 -0.72 -0.51 -0.57 0.00 0.00 179.45 178.64 1irj s LEU 26 N -9.21 2.30 0.00 2.94 1.43 -1.26 -5.09 118.68 109.79 1irj s LEU 26 Ca -0.11 -0.63 0.00 0.00 -1.03 0.00 0.00 54.13 52.36 1irj s LEU 26 Cb 0.14 -0.05 0.00 0.00 0.03 0.00 0.00 46.19 46.30 1irj s LEU 26 CO 0.85 -0.30 0.00 0.61 0.23 0.00 0.00 176.35 177.74 1irj n GLY 27 N 1.20 2.68 3.74 -3.19 0.00 -1.26 -4.53 105.19 103.82 1irj n GLY 27 Ca -0.21 -0.13 -0.42 0.00 0.00 0.00 0.00 46.02 45.27 1irj n GLY 27 CO 0.00 0.00 0.00 -1.58 0.00 0.00 0.00 173.32 171.74 1irj s HIS 28 N 0.00 2.95 0.35 1.61 5.65 -1.26 -4.92 115.29 119.66 1irj s HIS 28 Ca 0.00 0.79 0.17 0.00 0.25 0.00 0.00 55.06 56.27 1irj s HIS 28 Cb 0.00 -3.95 0.87 0.00 -1.18 0.00 0.00 32.58 28.32 1irj s HIS 28 CO 0.00 -3.27 1.87 -1.35 -0.65 0.00 0.00 174.74 171.34 1irj h PRO 29 N 5.61 0.00 -0.01 2.88 0.11 -1.80 -3.21 132.00 135.59 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 1.21 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.32 1irj h PRO 29 CO 0.83 0.31 -0.27 -0.25 -0.21 0.00 0.00 178.00 178.42 1irj n ASP 30 N -3.93 1.28 -4.39 -2.05 8.00 -1.26 -3.27 116.55 110.92 1irj n ASP 30 Ca -0.02 -1.08 -0.20 0.00 0.71 0.00 0.00 54.79 54.21 1irj n ASP 30 Cb 0.38 0.18 -0.10 0.00 -0.02 0.00 0.00 41.12 41.56 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 -2.44 1.61 -0.32 -3.53 -4.23 -1.21 -4.33 115.64 101.19 1irj s THR 31 Ca 0.25 -2.14 -0.11 0.00 -1.18 0.00 0.00 61.69 58.51 1irj s THR 31 Cb 0.19 -2.31 -0.01 0.00 1.34 0.00 0.00 72.50 71.71 1irj s THR 31 CO 0.51 -0.40 0.18 -0.76 -0.54 0.00 0.00 174.62 173.61 1irj s LEU 32 N -3.39 4.21 0.00 4.79 1.02 -0.17 -4.40 118.68 120.74 1irj s LEU 32 Ca 0.27 -0.46 -0.05 0.00 0.02 0.00 0.00 54.13 53.91 1irj s LEU 32 Cb 0.03 -2.05 0.13 0.00 0.02 0.00 0.00 46.19 44.32 1irj s LEU 32 CO 0.10 -0.19 0.84 -0.46 0.02 0.00 0.00 176.35 176.65 1irj n ASN 33 N 5.02 0.64 -0.11 2.29 0.23 -1.26 -0.53 115.26 121.53 1irj n ASN 33 Ca -0.14 -1.65 -0.05 0.00 -0.53 0.00 0.00 54.58 52.21 1irj n ASN 33 Cb 0.49 -0.59 0.02 0.00 -2.08 0.00 0.00 39.78 37.63 1irj n ASN 33 CO 0.00 0.00 0.00 -0.61 -0.93 0.00 0.00 177.26 175.72 1irj h GLN 34 N 0.00 0.21 -0.68 -3.83 4.15 -1.99 -0.72 115.11 112.25 1irj h GLN 34 Ca -0.28 -0.01 0.00 0.00 0.77 0.00 0.00 58.65 59.13 1irj h GLN 34 Cb 0.90 -0.05 -0.03 0.00 0.21 0.00 0.00 27.48 28.51 1irj h GLN 34 CO 0.25 0.14 0.43 0.78 -1.93 0.00 0.00 178.83 178.50 1irj h GLY 35 N 0.21 0.97 0.96 2.39 0.00 -1.98 0.08 103.07 105.70 1irj h GLY 35 Ca 0.18 -0.38 -0.04 0.00 0.00 0.00 0.00 47.33 47.08 1irj h GLY 35 CO -0.22 0.37 0.12 0.83 0.00 0.00 0.00 176.54 177.64 1irj h GLU 36 N 0.92 0.73 -0.52 4.80 5.08 -1.82 -2.10 114.58 121.67 1irj h GLU 36 Ca 0.25 -0.17 -0.01 0.00 -1.00 0.00 0.00 59.36 58.43 1irj h GLU 36 Cb -0.07 -0.10 -0.02 0.00 0.50 0.00 0.00 28.75 29.05 1irj h GLU 36 CO -0.05 0.71 0.29 0.35 -1.00 0.00 0.00 179.01 179.31 1irj h PHE 37 N 0.61 0.72 -0.85 4.33 3.57 -0.81 -1.93 116.94 122.58 1irj h PHE 37 Ca 0.15 -0.02 0.02 0.00 3.53 0.00 0.00 57.97 61.65 1irj h PHE 37 Cb 0.30 -0.23 -0.05 0.00 2.79 0.00 0.00 35.95 38.76 1irj h PHE 37 CO 0.02 0.53 0.55 0.87 -2.23 0.00 0.00 178.31 178.05 1irj h LYS 38 N 0.70 1.07 -0.45 1.11 1.57 -0.85 -1.53 116.57 118.20 1irj h LYS 38 Ca 0.18 -0.06 -0.03 0.00 -1.87 0.00 0.00 60.65 58.87 1irj h LYS 38 Cb 0.05 -0.24 -0.02 0.00 0.08 0.00 0.00 32.23 32.10 1irj h LYS 38 CO -0.03 0.71 0.17 0.93 -0.57 0.00 0.00 179.45 180.66 1irj h GLU 39 N 1.10 0.68 -0.14 3.15 4.39 -1.02 0.16 114.58 122.88 1irj h GLU 39 Ca 0.33 -0.13 0.02 0.00 0.34 0.00 0.00 59.36 59.92 1irj h GLU 39 Cb -0.05 -0.11 -0.02 0.00 -0.10 0.00 0.00 28.75 28.47 1irj h GLU 39 CO -0.10 0.62 0.01 1.25 -1.16 0.00 0.00 179.01 179.64 1irj h LEU 40 N 0.58 -0.03 -0.16 1.33 6.46 -1.00 0.22 115.31 122.71 1irj h LEU 40 Ca 0.15 0.03 -0.00 0.00 -0.12 0.00 0.00 57.88 57.93 1irj h LEU 40 Cb 0.20 0.05 -0.01 0.00 -0.73 0.00 0.00 40.66 40.17 1irj h LEU 40 CO -0.01 0.00 0.09 0.58 -0.62 0.00 0.00 178.44 178.48 1irj h VAL 41 N 0.06 1.10 -0.56 1.05 2.07 -1.14 0.33 116.25 119.15 1irj h VAL 41 Ca 0.07 -0.26 -0.01 0.00 0.82 0.00 0.00 66.70 67.32 1irj h VAL 41 Cb 0.07 0.98 -0.03 0.00 -1.52 0.00 0.00 31.29 30.80 1irj h VAL 41 CO -0.10 0.09 0.30 -0.09 0.02 0.00 0.00 177.57 177.78 1irj h ARG 42 N 0.16 0.77 0.11 1.57 2.43 -0.71 -1.43 114.38 117.27 1irj h ARG 42 Ca 0.06 -0.08 -0.36 0.00 -0.81 0.00 0.00 59.98 58.79 1irj h ARG 42 Cb 0.07 -0.16 -0.02 0.00 -0.42 0.00 0.00 29.97 29.44 1irj h ARG 42 CO -0.01 0.58 -2.00 1.63 -1.51 0.00 0.00 179.97 178.65 1irj n LYS 43 N -4.39 0.74 -0.16 0.20 5.02 0.04 -4.49 118.16 115.11 1irj n LYS 43 Ca 0.05 0.27 0.05 0.00 -2.02 0.00 0.00 58.31 56.66 1irj n LYS 43 Cb 0.10 -1.69 0.14 0.00 -0.02 0.00 0.00 35.03 33.56 1irj n LYS 43 CO 0.00 0.00 0.00 -0.25 -0.52 0.00 0.00 177.40 176.63 1irj n ASP 44 N -3.53 2.84 -1.58 4.39 8.00 0.11 -4.54 116.55 122.24 1irj n ASP 44 Ca -0.33 -1.99 0.03 0.00 0.71 0.00 0.00 54.79 53.20 1irj n ASP 44 Cb 1.02 -0.21 0.04 0.00 -0.02 0.00 0.00 41.12 41.95 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 0.44 1.32 0.32 0.64 4.77 -0.54 -4.88 117.00 119.07 1irj n LEU 45 Ca 0.11 -2.37 0.21 0.00 -0.03 0.00 0.00 56.01 53.92 1irj n LEU 45 Cb 0.41 -0.00 1.08 0.00 -2.33 0.00 0.00 43.42 42.58 1irj n LEU 45 CO 0.07 0.69 1.14 1.56 -1.33 0.00 0.00 177.39 179.52 1irj h GLN 46 N 1.22 0.00 0.00 3.23 4.20 -1.78 -1.05 115.11 120.92 1irj h GLN 46 Ca -0.18 0.00 -0.21 0.00 0.06 0.00 0.00 58.65 58.31 1irj h GLN 46 Cb 1.72 0.00 -0.03 0.00 0.30 0.00 0.00 27.48 29.47 1irj h GLN 46 CO 0.11 0.01 -1.54 -1.71 -0.67 0.00 0.00 178.83 175.02 1irj n ASN 47 N -3.18 1.91 -0.06 1.46 2.85 -1.26 -3.09 115.26 113.89 1irj n ASN 47 Ca -0.02 0.40 0.05 0.00 -0.11 0.00 0.00 54.58 54.90 1irj n ASN 47 Cb 0.12 -0.83 0.41 0.00 1.24 0.00 0.00 39.78 40.73 1irj n ASN 47 CO 0.00 0.00 0.00 -0.26 -2.11 0.00 0.00 177.26 174.89 1irj h PHE 48 N -1.00 0.57 -0.92 1.20 0.05 -1.93 -2.91 116.94 112.00 1irj h PHE 48 Ca -0.32 0.01 -0.49 0.00 3.82 0.00 0.00 57.97 60.99 1irj h PHE 48 Cb 1.21 -0.19 -0.42 0.00 2.00 0.00 0.00 35.95 38.55 1irj h PHE 48 CO -0.18 0.34 -0.88 1.28 -0.18 0.00 0.00 178.31 178.69 1irj n LEU 49 N -4.47 4.02 0.16 1.54 4.77 -0.40 -4.86 117.00 117.76 1irj n LEU 49 Ca 0.06 -4.50 -0.14 0.00 -0.03 0.00 0.00 56.01 51.40 1irj n LEU 49 Cb 0.14 -0.17 -0.07 0.00 -2.33 0.00 0.00 43.42 40.99 1irj n LEU 49 CO 0.35 1.92 0.74 0.50 -1.33 0.00 0.00 177.39 179.57 1irj h LYS 50 N 2.42 -0.42 0.71 3.23 3.64 -1.44 -1.29 116.57 123.43 1irj h LYS 50 Ca 0.23 0.03 -0.03 0.00 -1.27 0.00 0.00 60.65 59.61 1irj h LYS 50 Cb 1.30 0.10 -0.01 0.00 -0.41 0.00 0.00 32.23 33.21 1irj h LYS 50 CO 0.67 -0.28 -0.50 -0.22 -2.27 0.00 0.00 179.45 176.85 1irj h LYS 51 N -0.43 -1.11 -0.76 1.90 3.64 -1.87 -3.10 116.57 114.83 1irj h LYS 51 Ca -0.01 0.08 0.18 0.00 -1.27 0.00 0.00 60.65 59.62 1irj h LYS 51 Cb 0.38 0.25 -0.12 0.00 -0.41 0.00 0.00 32.23 32.33 1irj h LYS 51 CO -0.01 -0.74 0.10 0.93 -2.27 0.00 0.00 179.45 177.46 1irj h GLU 52 N -1.15 0.17 0.00 1.90 3.07 -1.91 -0.65 114.58 116.01 1irj h GLU 52 Ca -0.09 -0.01 0.00 0.00 -0.50 0.00 0.00 59.36 58.76 1irj h GLU 52 Cb 0.94 -0.04 0.00 0.00 -0.84 0.00 0.00 28.75 28.82 1irj h GLU 52 CO 0.06 0.11 0.32 -0.91 -1.40 0.00 0.00 179.01 177.18 1irj h ASN 53 N 0.17 0.00 1.19 1.42 2.35 -1.15 0.80 115.58 120.36 1irj h ASN 53 Ca 0.43 0.00 0.00 0.00 -0.55 0.00 0.00 56.30 56.18 1irj h ASN 53 Cb 0.78 0.00 0.00 0.00 0.05 0.00 0.00 38.32 39.15 1irj h ASN 53 CO -0.61 0.00 -0.03 0.29 -1.65 0.00 0.00 177.43 175.43 1irj n LYS 54 N -2.83 0.12 -3.90 0.81 5.02 -0.25 -4.56 118.16 112.57 1irj n LYS 54 Ca -0.02 0.10 -0.30 0.00 -2.02 0.00 0.00 58.31 56.06 1irj n LYS 54 Cb 0.36 -1.64 -0.15 0.00 -0.02 0.00 0.00 35.03 33.58 1irj n LYS 54 CO 0.00 0.00 0.00 1.21 -0.52 0.00 0.00 177.40 178.09 1irj s ASN 55 N -3.70 4.33 0.29 4.39 3.84 0.28 -5.00 114.94 119.36 1irj s ASN 55 Ca 0.12 -1.78 0.02 0.00 0.21 0.00 0.00 52.86 51.43 1irj s ASN 55 Cb 0.16 -1.27 0.56 0.00 -0.55 0.00 0.00 41.25 40.15 1irj s ASN 55 CO 0.57 -0.36 1.85 -0.08 -2.79 0.00 0.00 177.10 176.29 1irj h GLU 56 N 7.85 0.97 -0.79 0.43 4.81 -1.80 -1.50 114.58 124.54 1irj h GLU 56 Ca -0.10 -0.06 -0.01 0.00 -0.13 0.00 0.00 59.36 59.06 1irj h GLU 56 Cb 1.03 -0.22 -0.04 0.00 0.63 0.00 0.00 28.75 30.15 1irj h GLU 56 CO 0.48 0.64 0.45 0.87 -0.73 0.00 0.00 179.01 180.72 1irj h LYS 57 N 0.99 1.08 -0.80 1.92 1.57 -1.94 -2.28 116.57 117.11 1irj h LYS 57 Ca 0.48 -0.11 -0.04 0.00 -1.87 0.00 0.00 60.65 59.11 1irj h LYS 57 Cb 0.45 -0.22 -0.04 0.00 0.08 0.00 0.00 32.23 32.50 1irj h LYS 57 CO -0.24 0.77 0.35 0.28 -0.57 0.00 0.00 179.45 180.05 1irj h VAL 58 N 1.09 1.26 -0.53 0.50 2.07 -1.57 -1.44 116.25 117.63 1irj h VAL 58 Ca 0.28 -0.76 -0.04 0.00 0.82 0.00 0.00 66.70 67.00 1irj h VAL 58 Cb -0.01 0.27 -0.02 0.00 -1.52 0.00 0.00 31.29 30.01 1irj h VAL 58 CO -0.05 0.32 0.15 0.40 0.02 0.00 0.00 177.57 178.41 1irj h ILE 59 N 1.14 1.21 -0.38 4.57 1.08 -1.24 -1.76 117.51 122.14 1irj h ILE 59 Ca 0.27 -0.74 -0.08 0.00 -0.39 0.00 0.00 64.86 63.92 1irj h ILE 59 Cb 0.16 0.64 -0.02 0.00 -3.07 0.00 0.00 36.82 34.54 1irj h ILE 59 CO -0.03 0.28 -0.08 -0.33 -0.69 0.00 0.00 178.15 177.30 1irj h GLU 60 N 0.77 0.64 -0.48 2.37 5.08 -0.85 -1.51 114.58 120.60 1irj h GLU 60 Ca 0.18 -0.18 -0.07 0.00 -1.00 0.00 0.00 59.36 58.29 1irj h GLU 60 Cb 0.25 -0.07 -0.02 0.00 0.50 0.00 0.00 28.75 29.41 1irj h GLU 60 CO -0.01 0.72 0.03 0.45 -1.00 0.00 0.00 179.01 179.20 1irj h HIS 61 N 0.59 0.82 -0.54 4.33 3.86 -0.46 -1.35 115.15 122.41 1irj h HIS 61 Ca 0.11 -0.10 -0.06 0.00 -1.16 0.00 0.00 60.37 59.16 1irj h HIS 61 Cb 0.49 -0.23 -0.02 0.00 1.06 0.00 0.00 27.41 28.71 1irj h HIS 61 CO 0.02 0.75 0.11 0.82 0.86 0.00 0.00 177.93 180.49 1irj h ILE 62 N 0.74 1.25 0.03 2.45 2.04 -0.72 -0.81 117.51 122.49 1irj h ILE 62 Ca 0.15 -0.91 0.01 0.00 1.00 0.00 0.00 64.86 65.11 1irj h ILE 62 Cb 0.41 0.80 -0.02 0.00 -0.74 0.00 0.00 36.82 37.27 1irj h ILE 62 CO 0.01 0.33 -0.09 -0.03 0.00 0.00 0.00 178.15 178.38 1irj h MET 63 N 0.77 -0.16 -0.92 2.37 4.05 -0.84 -1.21 114.93 118.99 1irj h MET 63 Ca 0.17 0.01 -0.01 0.00 -0.28 0.00 0.00 59.70 59.59 1irj h MET 63 Cb 0.37 0.04 -0.04 0.00 -0.80 0.00 0.00 31.60 31.17 1irj h MET 63 CO 0.01 -0.11 0.53 0.93 0.23 0.00 0.00 176.91 178.49 1irj h GLU 64 N -0.17 1.26 -0.63 0.39 5.08 -1.10 -0.35 114.58 119.07 1irj h GLU 64 Ca 0.03 -0.13 -0.04 0.00 -1.00 0.00 0.00 59.36 58.21 1irj h GLU 64 Cb 0.20 -0.26 -0.03 0.00 0.50 0.00 0.00 28.75 29.17 1irj h GLU 64 CO -0.07 0.90 0.22 0.22 -1.00 0.00 0.00 179.01 179.28 1irj h ASP 65 N 1.28 0.90 1.22 1.42 1.82 -0.83 -2.86 116.42 119.37 1irj h ASP 65 Ca 0.33 -0.19 -0.07 0.00 -0.39 0.00 0.00 57.03 56.71 1irj h ASP 65 Cb -0.01 -0.23 -0.01 0.00 0.68 0.00 0.00 39.33 39.75 1irj h ASP 65 CO -0.06 0.85 -0.32 -0.07 -1.61 0.00 0.00 179.24 178.03 1irj h LEU 66 N 0.90 0.00 -6.83 2.28 3.38 -0.84 -3.37 115.31 110.82 1irj h LEU 66 Ca 0.21 0.00 -0.67 0.00 0.09 0.00 0.00 57.88 57.50 1irj h LEU 66 Cb 0.25 0.00 -0.05 0.00 0.09 0.00 0.00 40.66 40.95 1irj h LEU 66 CO -0.01 0.32 2.62 -0.67 0.09 0.00 0.00 178.44 180.78 1irj n ASP 67 N -3.32 4.11 -0.20 -0.43 2.03 -0.17 -4.78 116.55 113.79 1irj n ASP 67 Ca 0.01 -2.85 -0.02 0.00 0.52 0.00 0.00 54.79 52.46 1irj n ASP 67 Cb 0.56 -1.65 0.09 0.00 -0.72 0.00 0.00 41.12 39.39 1irj n ASP 67 CO 0.00 0.00 0.00 0.71 -1.92 0.00 0.00 177.20 175.99 1irj h THR 68 N 4.74 0.89 -0.15 5.18 1.35 -1.80 -1.00 112.91 122.12 1irj h THR 68 Ca 0.49 -0.18 0.00 0.00 -0.55 0.00 0.00 66.41 66.17 1irj h THR 68 Cb 0.74 0.31 0.00 0.00 -1.73 0.00 0.00 68.15 67.47 1irj h THR 68 CO 1.70 0.10 0.00 -0.46 -0.25 0.00 0.00 175.52 176.61 1irj n ASN 69 N -4.89 0.81 -4.24 5.36 6.94 -1.26 -4.93 115.26 113.05 1irj n ASN 69 Ca 0.08 -2.00 -0.34 0.00 -0.02 0.00 0.00 54.58 52.30 1irj n ASN 69 Cb 0.20 -0.10 -0.07 0.00 -2.36 0.00 0.00 39.78 37.45 1irj n ASN 69 CO 0.00 0.00 0.00 0.00 -1.03 0.00 0.00 177.26 176.23 1irj n ALA 70 N -0.06 -2.11 -1.11 -2.53 0.00 -0.38 -4.86 120.51 109.46 1irj n ALA 70 Ca 0.05 -0.45 0.06 0.00 0.00 0.00 0.00 53.44 53.10 1irj n ALA 70 Cb 0.13 -1.13 0.23 0.00 0.00 0.00 0.00 19.45 18.68 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 -2.66 3.30 -1.88 0.00 5.75 -1.26 -4.96 116.55 114.83 1irj n ASP 71 Ca -0.28 -3.21 -0.20 0.00 -0.01 0.00 0.00 54.79 51.09 1irj n ASP 71 Cb 0.66 -0.55 -0.05 0.00 -1.03 0.00 0.00 41.12 40.15 1irj n ASP 71 CO 0.00 0.00 0.00 0.29 -0.11 0.00 0.00 177.20 177.38 1irj n LYS 72 N -0.81 -1.49 -3.82 0.11 5.02 -1.26 -4.98 118.16 110.93 1irj n LYS 72 Ca 0.23 1.10 -0.12 0.00 -2.02 0.00 0.00 58.31 57.50 1irj n LYS 72 Cb 0.88 -5.57 -0.09 0.00 -0.02 0.00 0.00 35.03 30.22 1irj n LYS 72 CO 0.00 0.00 0.00 -0.65 -0.52 0.00 0.00 177.40 176.23 1irj s GLN 73 N -4.29 0.55 -0.25 1.97 -1.52 -1.26 -4.37 119.66 110.49 1irj s GLN 73 Ca 0.00 -0.29 -0.05 0.00 -1.95 0.00 0.00 55.36 53.07 1irj s GLN 73 Cb 0.00 0.24 -0.00 0.00 -0.22 0.00 0.00 33.01 33.02 1irj s GLN 73 CO 0.00 -0.14 0.01 -0.51 -0.25 0.00 0.00 175.29 174.40 1irj s LEU 74 N -1.31 3.31 0.69 2.90 1.43 0.31 -4.81 118.68 121.19 1irj s LEU 74 Ca -0.14 -0.50 -0.11 0.00 -1.03 0.00 0.00 54.13 52.36 1irj s LEU 74 Cb -0.06 -1.81 0.02 0.00 0.03 0.00 0.00 46.19 44.36 1irj s LEU 74 CO 0.03 -0.08 1.07 -0.94 0.23 0.00 0.00 176.35 176.65 1irj s SER 75 N 1.50 5.44 0.20 2.29 1.04 -1.26 -1.00 113.70 121.90 1irj s SER 75 Ca 0.04 1.05 -0.11 0.00 0.48 0.00 0.00 55.95 57.42 1irj s SER 75 Cb -0.15 -1.87 0.24 0.00 0.10 0.00 0.00 66.02 64.34 1irj s SER 75 CO -0.00 -1.31 1.72 0.15 0.98 0.00 0.00 173.24 174.77 1irj h PHE 76 N -0.59 0.23 -0.78 5.02 -0.00 -1.99 0.11 116.94 118.94 1irj h PHE 76 Ca -0.45 0.03 0.15 0.00 -0.00 0.00 0.00 57.97 57.70 1irj h PHE 76 Cb 1.26 -0.02 -0.10 0.00 -0.00 0.00 0.00 35.95 37.09 1irj h PHE 76 CO 0.49 0.02 0.33 1.49 -0.00 0.00 0.00 178.31 180.64 1irj h GLU 77 N 0.29 0.45 -0.04 1.11 4.81 -1.96 -1.84 114.58 117.40 1irj h GLU 77 Ca 0.28 -0.03 -0.23 0.00 -0.13 0.00 0.00 59.36 59.25 1irj h GLU 77 Cb 0.38 -0.10 0.01 0.00 0.63 0.00 0.00 28.75 29.67 1irj h GLU 77 CO -0.34 0.30 -0.92 0.93 -0.73 0.00 0.00 179.01 178.25 1irj h GLU 78 N 0.47 0.57 -0.05 1.92 5.08 -1.53 -3.34 114.58 117.69 1irj h GLU 78 Ca 0.44 -0.56 0.03 0.00 -1.00 0.00 0.00 59.36 58.27 1irj h GLU 78 Cb 0.67 0.15 -0.04 0.00 0.50 0.00 0.00 28.75 30.02 1irj h GLU 78 CO -0.41 1.18 -0.20 0.35 -1.00 0.00 0.00 179.01 178.93 1irj h PHE 79 N 0.34 -0.53 -0.72 4.33 3.57 -0.20 -3.02 116.94 120.71 1irj h PHE 79 Ca -0.08 0.02 0.16 0.00 3.53 0.00 0.00 57.97 61.60 1irj h PHE 79 Cb 1.55 0.24 -0.12 0.00 2.79 0.00 0.00 35.95 40.41 1irj h PHE 79 CO 0.08 -0.28 0.09 0.82 -2.23 0.00 0.00 178.31 176.78 1irj h ILE 80 N -0.29 0.45 -0.94 1.41 2.04 -1.58 -0.57 117.51 118.03 1irj h ILE 80 Ca 0.07 -0.06 0.27 0.00 1.00 0.00 0.00 64.86 66.14 1irj h ILE 80 Cb 0.40 0.25 -0.04 0.00 -0.74 0.00 0.00 36.82 36.69 1irj h ILE 80 CO -0.22 0.03 0.92 0.24 0.00 0.00 0.00 178.15 179.12 1irj h MET 81 N 0.18 0.00 -0.99 2.37 2.86 -1.67 0.59 114.93 118.27 1irj h MET 81 Ca 0.40 0.00 0.15 0.00 -2.06 0.00 0.00 59.70 58.19 1irj h MET 81 Cb 0.69 0.00 -0.10 0.00 0.06 0.00 0.00 31.60 32.26 1irj h MET 81 CO -0.57 0.00 0.60 1.25 1.06 0.00 0.00 176.91 179.25 1irj h LEU 82 N 0.00 0.83 -0.89 1.22 5.85 -1.24 0.11 115.31 121.18 1irj h LEU 82 Ca 0.45 0.07 0.18 0.00 0.84 0.00 0.00 57.88 59.42 1irj h LEU 82 Cb 2.28 -0.08 -0.11 0.00 0.37 0.00 0.00 40.66 43.13 1irj h LEU 82 CO -0.00 0.37 0.46 0.24 -0.34 0.00 0.00 178.44 179.16 1irj h MET 83 N 0.86 0.55 0.00 1.25 2.86 0.00 -1.63 114.93 118.82 1irj h MET 83 Ca 0.53 -0.03 0.00 0.00 -2.06 0.00 0.00 59.70 58.14 1irj h MET 83 Cb 0.69 -0.12 0.00 0.00 0.06 0.00 0.00 31.60 32.22 1irj h MET 83 CO -0.33 0.36 0.00 0.00 1.06 0.00 0.00 176.91 178.01 1irj n ALA 84 N -2.43 -0.28 0.28 6.32 0.00 0.39 -1.01 120.51 123.79 1irj n ALA 84 Ca 0.20 0.00 0.10 0.00 0.00 0.00 0.00 53.44 53.74 1irj n ALA 84 Cb 0.54 0.21 0.55 0.00 0.00 0.00 0.00 19.45 20.76 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 3.08 -1.45 -3.53 114.38 112.48 1irj h ARG 85 Ca 0.00 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.05 1irj h ARG 85 Cb 0.00 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.05 1irj h ARG 85 CO 0.00 0.00 0.00 1.28 -1.07 0.00 0.00 179.97 180.18