#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 0.00 2.49 -1.61 0.00 0.00 -1.26 -5.01 118.16 112.77 1irj n LYS 4 Ca 0.00 -2.23 -0.47 0.00 0.00 0.00 0.00 58.31 55.61 1irj n LYS 4 Cb 0.00 -1.43 -0.03 0.00 0.00 0.00 0.00 35.03 33.56 1irj n LYS 4 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 177.40 176.07 1irj n MET 5 N 1.18 1.51 -1.12 1.64 2.81 -1.26 -4.97 117.12 116.92 1irj n MET 5 Ca 0.17 0.54 -0.29 0.00 -1.81 0.00 0.00 57.70 56.31 1irj n MET 5 Cb 0.53 -2.09 0.21 0.00 -0.71 0.00 0.00 33.22 31.16 1irj n MET 5 CO 0.00 0.00 0.00 -1.54 1.51 0.00 0.00 175.97 175.94 1irj s SER 6 N 0.06 1.68 0.30 7.83 1.04 -1.26 -4.74 113.70 118.62 1irj s SER 6 Ca 0.70 0.88 0.05 0.00 0.48 0.00 0.00 55.95 58.06 1irj s SER 6 Cb -0.76 -1.32 0.49 0.00 0.10 0.00 0.00 66.02 64.52 1irj s SER 6 CO 0.52 -3.68 1.75 0.06 0.98 0.00 0.00 173.24 172.87 1irj h GLN 7 N -2.27 0.38 -0.27 4.02 3.07 -1.99 -1.42 115.11 116.62 1irj h GLN 7 Ca -0.50 -0.14 -0.04 0.00 0.09 0.00 0.00 58.65 58.06 1irj h GLN 7 Cb 1.31 -0.02 -0.01 0.00 0.08 0.00 0.00 27.48 28.84 1irj h GLN 7 CO 0.46 0.62 0.02 1.25 0.09 0.00 0.00 178.83 181.26 1irj h LEU 8 N 0.34 0.45 -0.86 0.06 5.85 -1.99 -1.90 115.31 117.25 1irj h LEU 8 Ca 0.05 -0.29 -0.03 0.00 0.84 0.00 0.00 57.88 58.46 1irj h LEU 8 Cb 0.65 -0.12 -0.04 0.00 0.37 0.00 0.00 40.66 41.52 1irj h LEU 8 CO 0.05 0.63 0.43 -0.33 -0.34 0.00 0.00 178.44 178.87 1irj h GLU 9 N 0.26 1.22 -0.39 1.25 5.08 -1.86 -1.13 114.58 119.01 1irj h GLU 9 Ca 0.08 -0.17 -0.01 0.00 -1.00 0.00 0.00 59.36 58.26 1irj h GLU 9 Cb 0.38 -0.23 -0.02 0.00 0.50 0.00 0.00 28.75 29.39 1irj h GLU 9 CO 0.01 0.93 0.20 0.00 -1.00 0.00 0.00 179.01 179.15 1irj h ARG 10 N 1.21 0.56 -0.10 2.33 3.08 -1.12 -1.19 114.38 119.16 1irj h ARG 10 Ca 0.30 -0.08 -0.11 0.00 0.07 0.00 0.00 59.98 60.16 1irj h ARG 10 Cb 0.09 -0.10 -0.01 0.00 0.08 0.00 0.00 29.97 30.03 1irj h ARG 10 CO -0.04 0.48 -0.42 -0.91 -1.07 0.00 0.00 179.97 178.01 1irj h ASN 11 N 0.50 0.23 -0.08 7.04 2.35 -1.06 -0.73 115.58 123.83 1irj h ASN 11 Ca 0.14 -0.10 -0.02 0.00 -0.55 0.00 0.00 56.30 55.78 1irj h ASN 11 Cb 0.09 -0.06 -0.00 0.00 0.05 0.00 0.00 38.32 38.40 1irj h ASN 11 CO -0.02 0.62 -0.01 0.40 -1.65 0.00 0.00 177.43 176.77 1irj h ILE 12 N 0.18 1.28 -0.71 2.81 2.04 -1.05 -1.07 117.51 120.99 1irj h ILE 12 Ca 0.02 -0.89 0.08 0.00 1.00 0.00 0.00 64.86 65.06 1irj h ILE 12 Cb 0.82 1.73 -0.06 0.00 -0.74 0.00 0.00 36.82 38.56 1irj h ILE 12 CO 0.06 0.25 0.39 -0.08 0.00 0.00 0.00 178.15 178.77 1irj h GLU 13 N -0.18 0.66 -0.27 2.37 4.81 -0.98 -1.39 114.58 119.61 1irj h GLU 13 Ca 0.02 -0.04 -0.13 0.00 -0.13 0.00 0.00 59.36 59.08 1irj h GLU 13 Cb 0.40 -0.15 -0.01 0.00 0.63 0.00 0.00 28.75 29.62 1irj h GLU 13 CO 0.01 0.44 -0.36 1.15 -0.73 0.00 0.00 179.01 179.52 1irj h THR 14 N 0.68 1.29 -0.61 0.32 2.02 -1.02 -1.75 112.91 113.85 1irj h THR 14 Ca 0.33 -1.50 -0.09 0.00 0.77 0.00 0.00 66.41 65.92 1irj h THR 14 Cb 0.27 1.47 -0.02 0.00 -1.74 0.00 0.00 68.15 68.13 1irj h THR 14 CO -0.22 0.48 0.03 0.40 0.37 0.00 0.00 175.52 176.58 1irj h ILE 15 N 0.51 1.26 -0.65 3.11 2.04 -0.42 -0.63 117.51 122.73 1irj h ILE 15 Ca 0.05 -1.10 -0.02 0.00 1.00 0.00 0.00 64.86 64.79 1irj h ILE 15 Cb 0.86 0.76 -0.03 0.00 -0.74 0.00 0.00 36.82 37.67 1irj h ILE 15 CO 0.07 0.40 0.32 0.40 0.00 0.00 0.00 178.15 179.35 1irj h ILE 16 N 0.96 1.22 -0.24 -0.67 2.04 -1.07 -1.39 117.51 118.36 1irj h ILE 16 Ca 0.18 -0.59 -0.12 0.00 1.00 0.00 0.00 64.86 65.33 1irj h ILE 16 Cb 0.51 0.42 -0.01 0.00 -0.74 0.00 0.00 36.82 37.00 1irj h ILE 16 CO 0.02 0.25 -0.35 0.78 0.00 0.00 0.00 178.15 178.85 1irj h ASN 17 N 0.89 0.54 -0.39 1.72 2.35 -1.04 -2.48 115.58 117.17 1irj h ASN 17 Ca 0.22 -0.22 -0.14 0.00 -0.55 0.00 0.00 56.30 55.61 1irj h ASN 17 Cb 0.10 -0.15 -0.01 0.00 0.05 0.00 0.00 38.32 38.31 1irj h ASN 17 CO -0.03 0.85 -0.29 0.74 -1.65 0.00 0.00 177.43 177.05 1irj h THR 18 N 0.44 1.27 -0.20 2.81 2.02 -0.84 -0.80 112.91 117.61 1irj h THR 18 Ca 0.05 -1.46 -0.00 0.00 0.77 0.00 0.00 66.41 65.77 1irj h THR 18 Cb 0.82 1.25 -0.01 0.00 -1.74 0.00 0.00 68.15 68.48 1irj h THR 18 CO 0.07 0.49 0.12 0.15 0.37 0.00 0.00 175.52 176.72 1irj h PHE 19 N 0.78 0.27 0.00 3.16 3.57 -1.17 -2.80 116.94 120.75 1irj h PHE 19 Ca 0.09 -0.00 -0.07 0.00 3.53 0.00 0.00 57.97 61.52 1irj h PHE 19 Cb 0.87 -0.09 -0.01 0.00 2.79 0.00 0.00 35.95 39.51 1irj h PHE 19 CO 0.05 0.22 -0.32 0.45 -2.23 0.00 0.00 178.31 176.48 1irj h HIS 20 N 0.23 0.00 0.00 0.41 3.86 -1.33 -0.31 115.15 118.01 1irj h HIS 20 Ca 0.07 0.00 -0.06 0.00 -1.16 0.00 0.00 60.37 59.23 1irj h HIS 20 Cb 0.04 0.00 -0.01 0.00 1.06 0.00 0.00 27.41 28.50 1irj h HIS 20 CO -0.05 0.32 -0.26 -0.56 0.86 0.00 0.00 177.93 178.24 1irj h GLN 21 N 0.00 0.00 0.07 2.45 3.07 -0.88 -2.90 115.11 116.92 1irj h GLN 21 Ca -0.00 0.00 -0.35 0.00 0.09 0.00 0.00 58.65 58.39 1irj h GLN 21 Cb 0.70 0.00 -0.03 0.00 0.08 0.00 0.00 27.48 28.23 1irj h GLN 21 CO 0.04 0.26 -2.01 0.66 0.09 0.00 0.00 178.83 177.87 1irj n TYR 22 N -3.70 0.98 0.25 0.06 4.02 -0.96 -4.39 117.16 113.43 1irj n TYR 22 Ca -0.01 0.24 0.12 0.00 -0.01 0.00 0.00 57.90 58.24 1irj n TYR 22 Cb 0.37 -1.14 0.66 0.00 -0.02 0.00 0.00 39.34 39.21 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 0.04 0.00 0.95 7.72 4.64 -1.02 -2.80 113.55 123.09 1irj h SER 23 Ca -0.42 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.90 1irj h SER 23 Cb 2.03 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 64.12 1irj h SER 23 CO 0.06 0.15 -0.06 0.55 -0.87 0.00 0.00 176.83 176.66 1irj n VAL 24 N -3.52 0.01 -0.10 0.95 3.14 -1.10 -3.99 118.33 113.72 1irj n VAL 24 Ca -0.01 -0.00 -0.12 0.00 -2.96 0.00 0.00 64.34 61.24 1irj n VAL 24 Cb 0.30 -0.41 -0.04 0.00 -1.06 0.00 0.00 33.84 32.62 1irj n VAL 24 CO 0.00 0.00 0.00 0.11 -6.46 0.00 0.00 176.83 170.48 1irj h LYS 25 N 0.00 0.63 -5.34 1.45 1.57 -1.71 -3.45 116.57 109.71 1irj h LYS 25 Ca 0.00 -0.28 -0.41 0.00 -1.87 0.00 0.00 60.65 58.09 1irj h LYS 25 Cb 0.50 -0.01 -0.20 0.00 0.08 0.00 0.00 32.23 32.60 1irj h LYS 25 CO 0.00 0.87 -0.77 -0.51 -0.57 0.00 0.00 179.45 178.47 1irj s LEU 26 N -9.16 2.32 0.00 2.94 1.43 -1.26 -5.09 118.68 109.86 1irj s LEU 26 Ca -0.13 -0.68 0.00 0.00 -1.03 0.00 0.00 54.13 52.29 1irj s LEU 26 Cb 0.08 -0.51 0.00 0.00 0.03 0.00 0.00 46.19 45.79 1irj s LEU 26 CO 0.80 -0.11 0.00 0.61 0.23 0.00 0.00 176.35 177.88 1irj n GLY 27 N 1.02 2.53 3.71 -3.19 0.00 -1.26 -4.50 105.19 103.51 1irj n GLY 27 Ca -0.19 -0.11 -0.42 0.00 0.00 0.00 0.00 46.02 45.30 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 2.97 0.47 1.61 5.65 -1.26 -4.91 115.29 119.83 1irj s HIS 28 Ca 0.00 0.57 0.29 0.00 0.25 0.00 0.00 55.06 56.17 1irj s HIS 28 Cb 0.00 -3.94 1.60 0.00 -1.18 0.00 0.00 32.58 29.05 1irj s HIS 28 CO 0.00 -3.53 2.14 -1.35 -0.65 0.00 0.00 174.74 171.35 1irj h PRO 29 N 7.00 0.00 -0.02 2.88 0.11 -1.79 -3.20 132.00 136.97 1irj h PRO 29 Ca -0.43 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.68 1irj h PRO 29 Cb 1.20 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.31 1irj h PRO 29 CO 0.92 0.08 -0.15 -0.25 -0.21 0.00 0.00 178.00 178.39 1irj n ASP 30 N -3.69 2.50 -4.38 -2.05 8.00 -1.26 -3.14 116.55 112.53 1irj n ASP 30 Ca -0.02 -1.75 -0.19 0.00 0.71 0.00 0.00 54.79 53.54 1irj n ASP 30 Cb 0.18 0.16 -0.10 0.00 -0.02 0.00 0.00 41.12 41.34 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 -1.97 1.33 -0.27 -3.53 -4.23 -1.21 -4.39 115.64 101.37 1irj s THR 31 Ca 0.22 -2.08 -0.08 0.00 -1.18 0.00 0.00 61.69 58.58 1irj s THR 31 Cb 0.17 -2.39 -0.02 0.00 1.34 0.00 0.00 72.50 71.61 1irj s THR 31 CO 0.35 -0.32 0.10 -0.76 -0.54 0.00 0.00 174.62 173.45 1irj s LEU 32 N -3.37 3.65 0.81 4.79 1.43 0.15 -4.52 118.68 121.63 1irj s LEU 32 Ca 0.29 -0.28 -0.08 0.00 -1.03 0.00 0.00 54.13 53.03 1irj s LEU 32 Cb 0.05 -1.95 0.15 0.00 0.03 0.00 0.00 46.19 44.46 1irj s LEU 32 CO 0.10 -0.08 1.13 0.54 0.23 0.00 0.00 176.35 178.27 1irj s ASN 33 N 1.62 3.92 0.25 2.29 2.20 -1.26 -0.17 114.94 123.79 1irj s ASN 33 Ca 0.06 0.01 -0.03 0.00 -0.94 0.00 0.00 52.86 51.96 1irj s ASN 33 Cb -0.16 -0.29 0.48 0.00 -2.00 0.00 0.00 41.25 39.29 1irj s ASN 33 CO 0.05 -2.17 1.76 -0.61 -2.94 0.00 0.00 177.10 173.18 1irj h GLN 34 N -0.98 0.56 -0.53 3.55 4.15 -1.99 -1.16 115.11 118.70 1irj h GLN 34 Ca -0.41 -0.03 -0.02 0.00 0.77 0.00 0.00 58.65 58.96 1irj h GLN 34 Cb 1.26 -0.13 -0.02 0.00 0.21 0.00 0.00 27.48 28.80 1irj h GLN 34 CO 0.42 0.37 0.25 0.78 -1.93 0.00 0.00 178.83 178.72 1irj h GLY 35 N 0.57 0.83 1.02 2.39 0.00 -1.97 -0.93 103.07 104.98 1irj h GLY 35 Ca 0.43 -0.41 -0.09 0.00 0.00 0.00 0.00 47.33 47.26 1irj h GLY 35 CO -0.36 0.39 -0.03 0.83 0.00 0.00 0.00 176.54 177.38 1irj h GLU 36 N 0.72 0.90 -0.59 4.80 5.08 -1.78 -2.55 114.58 121.17 1irj h GLU 36 Ca 0.18 -0.30 -0.04 0.00 -1.00 0.00 0.00 59.36 58.20 1irj h GLU 36 Cb 0.12 -0.07 -0.03 0.00 0.50 0.00 0.00 28.75 29.27 1irj h GLU 36 CO -0.02 0.95 0.22 0.35 -1.00 0.00 0.00 179.01 179.51 1irj h PHE 37 N 0.77 0.91 -0.87 4.33 3.57 -1.08 -1.60 116.94 122.96 1irj h PHE 37 Ca 0.14 -0.07 -0.02 0.00 3.53 0.00 0.00 57.97 61.55 1irj h PHE 37 Cb 0.56 -0.27 -0.04 0.00 2.79 0.00 0.00 35.95 38.99 1irj h PHE 37 CO 0.04 0.73 0.47 0.87 -2.23 0.00 0.00 178.31 178.19 1irj h LYS 38 N 0.81 1.22 -0.36 1.11 1.57 -1.08 -1.32 116.57 118.53 1irj h LYS 38 Ca 0.19 -0.15 -0.06 0.00 -1.87 0.00 0.00 60.65 58.77 1irj h LYS 38 Cb 0.22 -0.24 -0.01 0.00 0.08 0.00 0.00 32.23 32.28 1irj h LYS 38 CO -0.01 0.90 0.00 1.49 -0.57 0.00 0.00 179.45 181.26 1irj h GLU 39 N 1.22 0.63 -0.58 3.15 4.57 -1.19 0.48 114.58 122.87 1irj h GLU 39 Ca 0.31 -0.20 0.01 0.00 -1.18 0.00 0.00 59.36 58.29 1irj h GLU 39 Cb 0.04 -0.06 -0.03 0.00 -0.16 0.00 0.00 28.75 28.55 1irj h GLU 39 CO -0.05 0.74 0.38 1.25 -1.18 0.00 0.00 179.01 180.15 1irj h LEU 40 N 0.45 0.66 -0.54 1.64 6.46 -1.00 0.94 115.31 123.92 1irj h LEU 40 Ca 0.10 -0.02 -0.10 0.00 -0.12 0.00 0.00 57.88 57.75 1irj h LEU 40 Cb 0.45 -0.16 -0.02 0.00 -0.73 0.00 0.00 40.66 40.20 1irj h LEU 40 CO 0.02 0.48 -0.04 0.58 -0.62 0.00 0.00 178.44 178.85 1irj h VAL 41 N 0.78 1.27 -0.35 1.05 2.07 -1.12 0.21 116.25 120.15 1irj h VAL 41 Ca 0.21 -1.17 -0.11 0.00 0.82 0.00 0.00 66.70 66.45 1irj h VAL 41 Cb -0.08 0.93 -0.01 0.00 -1.52 0.00 0.00 31.29 30.61 1irj h VAL 41 CO -0.05 0.42 -0.23 -0.09 0.02 0.00 0.00 177.57 177.64 1irj h ARG 42 N 0.86 0.77 0.20 1.57 2.43 -0.57 -2.20 114.38 117.44 1irj h ARG 42 Ca 0.15 -0.36 -0.33 0.00 -0.81 0.00 0.00 59.98 58.63 1irj h ARG 42 Cb 0.59 -0.01 0.02 0.00 -0.42 0.00 0.00 29.97 30.15 1irj h ARG 42 CO 0.04 0.98 -1.52 0.87 -1.51 0.00 0.00 179.97 178.83 1irj h LYS 43 N 0.56 0.43 -0.01 0.20 1.57 -0.77 -3.40 116.57 115.14 1irj h LYS 43 Ca 0.07 -0.73 0.00 0.00 -1.87 0.00 0.00 60.65 58.12 1irj h LYS 43 Cb 0.78 0.27 0.00 0.00 0.08 0.00 0.00 32.23 33.37 1irj h LYS 43 CO 0.06 1.34 -0.01 -0.25 -0.57 0.00 0.00 179.45 180.02 1irj n ASP 44 N -3.62 1.47 -1.60 0.86 8.00 0.73 -4.60 116.55 117.79 1irj n ASP 44 Ca -0.17 -1.24 -0.06 0.00 0.71 0.00 0.00 54.79 54.03 1irj n ASP 44 Cb 1.08 0.04 0.09 0.00 -0.02 0.00 0.00 41.12 42.31 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 0.30 3.04 0.21 0.64 4.77 -0.83 -4.83 117.00 120.30 1irj n LEU 45 Ca 0.04 -3.76 0.15 0.00 -0.03 0.00 0.00 56.01 52.40 1irj n LEU 45 Cb 0.15 -0.22 0.71 0.00 -2.33 0.00 0.00 43.42 41.73 1irj n LEU 45 CO 0.04 1.45 0.94 1.56 -1.33 0.00 0.00 177.39 180.06 1irj h GLN 46 N 1.67 0.00 0.00 3.23 1.08 -1.78 -0.53 115.11 118.78 1irj h GLN 46 Ca 0.07 0.00 -0.04 0.00 -1.45 0.00 0.00 58.65 57.23 1irj h GLN 46 Cb 1.37 0.00 -0.01 0.00 -0.05 0.00 0.00 27.48 28.80 1irj h GLN 46 CO 0.31 0.00 -1.11 -1.71 -0.95 0.00 0.00 178.83 175.37 1irj n ASN 47 N -2.57 1.94 -0.07 1.46 2.85 -1.26 -3.24 115.26 114.36 1irj n ASN 47 Ca -0.00 0.34 0.13 0.00 -0.11 0.00 0.00 54.58 54.93 1irj n ASN 47 Cb 0.15 -0.75 0.52 0.00 1.24 0.00 0.00 39.78 40.94 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 0.39 -0.95 1.20 0.05 -1.92 -2.75 116.94 111.97 1irj h PHE 48 Ca -0.06 0.01 -0.47 0.00 3.82 0.00 0.00 57.97 61.27 1irj h PHE 48 Cb 1.04 -0.13 -0.42 0.00 2.00 0.00 0.00 35.95 38.44 1irj h PHE 48 CO -0.40 0.19 -0.91 1.28 -0.18 0.00 0.00 178.31 178.29 1irj n LEU 49 N -4.47 3.71 0.09 1.54 4.77 -0.21 -4.90 117.00 117.53 1irj n LEU 49 Ca 0.10 -4.41 -0.12 0.00 -0.03 0.00 0.00 56.01 51.55 1irj n LEU 49 Cb 0.39 -0.11 -0.05 0.00 -2.33 0.00 0.00 43.42 41.32 1irj n LEU 49 CO 0.34 1.86 0.75 0.50 -1.33 0.00 0.00 177.39 179.52 1irj h LYS 50 N 2.50 -0.30 -0.11 3.23 3.64 -1.46 -1.15 116.57 122.91 1irj h LYS 50 Ca 0.18 0.02 -0.01 0.00 -1.27 0.00 0.00 60.65 59.57 1irj h LYS 50 Cb 1.25 0.07 -0.00 0.00 -0.41 0.00 0.00 32.23 33.14 1irj h LYS 50 CO 0.64 -0.20 0.03 -0.22 -2.27 0.00 0.00 179.45 177.43 1irj h LYS 51 N -0.31 0.18 -0.98 1.90 3.64 -1.87 -3.03 116.57 116.10 1irj h LYS 51 Ca 0.03 -0.04 0.12 0.00 -1.27 0.00 0.00 60.65 59.49 1irj h LYS 51 Cb 0.35 -0.02 -0.08 0.00 -0.41 0.00 0.00 32.23 32.06 1irj h LYS 51 CO -0.11 0.34 0.62 0.93 -2.27 0.00 0.00 179.45 178.96 1irj h GLU 52 N -0.01 0.93 0.00 1.90 3.07 -1.90 0.95 114.58 119.51 1irj h GLU 52 Ca 0.04 -0.06 0.00 0.00 -0.50 0.00 0.00 59.36 58.84 1irj h GLU 52 Cb 0.24 -0.21 0.00 0.00 -0.84 0.00 0.00 28.75 27.94 1irj h GLU 52 CO -0.00 0.61 0.00 -0.91 -1.40 0.00 0.00 179.01 177.31 1irj h ASN 53 N 0.95 0.00 1.48 1.42 2.35 -1.07 -0.24 115.58 120.47 1irj h ASN 53 Ca 0.48 0.00 0.00 0.00 -0.55 0.00 0.00 56.30 56.23 1irj h ASN 53 Cb 0.49 0.00 0.00 0.00 0.05 0.00 0.00 38.32 38.86 1irj h ASN 53 CO -0.24 0.00 0.00 0.11 -1.65 0.00 0.00 177.43 175.65 1irj h LYS 54 N 0.00 0.00 -4.13 0.81 1.57 -0.86 -3.41 116.57 110.55 1irj h LYS 54 Ca 0.00 0.00 -0.60 0.00 -1.87 0.00 0.00 60.65 58.18 1irj h LYS 54 Cb 0.04 0.00 -0.39 0.00 0.08 0.00 0.00 32.23 31.96 1irj h LYS 54 CO 0.00 0.00 -0.76 1.21 -0.57 0.00 0.00 179.45 179.33 1irj s ASN 55 N -5.05 4.01 0.35 0.86 3.84 -0.10 -5.00 114.94 113.85 1irj s ASN 55 Ca 0.08 -1.47 0.08 0.00 0.21 0.00 0.00 52.86 51.76 1irj s ASN 55 Cb 0.10 -1.13 0.80 0.00 -0.55 0.00 0.00 41.25 40.46 1irj s ASN 55 CO 0.58 -0.32 1.86 -0.08 -2.79 0.00 0.00 177.10 176.36 1irj h GLU 56 N 7.95 0.69 -0.66 0.43 4.81 -1.80 -0.60 114.58 125.40 1irj h GLU 56 Ca -0.14 -0.04 -0.00 0.00 -0.13 0.00 0.00 59.36 59.05 1irj h GLU 56 Cb 1.05 -0.16 -0.03 0.00 0.63 0.00 0.00 28.75 30.24 1irj h GLU 56 CO 0.44 0.46 0.40 -0.22 -0.73 0.00 0.00 179.01 179.36 1irj h LYS 57 N 0.71 0.89 -0.58 1.92 3.64 -1.94 -1.53 116.57 119.69 1irj h LYS 57 Ca 0.46 -0.07 -0.10 0.00 -1.27 0.00 0.00 60.65 59.67 1irj h LYS 57 Cb 0.71 -0.19 -0.02 0.00 -0.41 0.00 0.00 32.23 32.32 1irj h LYS 57 CO -0.21 0.63 -0.02 0.28 -2.27 0.00 0.00 179.45 177.86 1irj h VAL 58 N 0.91 1.26 -0.37 2.00 2.07 -1.39 -1.87 116.25 118.87 1irj h VAL 58 Ca 0.24 -1.15 -0.06 0.00 0.82 0.00 0.00 66.70 66.55 1irj h VAL 58 Cb -0.04 0.83 -0.02 0.00 -1.52 0.00 0.00 31.29 30.54 1irj h VAL 58 CO -0.05 0.41 -0.01 0.40 0.02 0.00 0.00 177.57 178.34 1irj h ILE 59 N 0.93 1.21 -0.48 4.57 1.08 -1.21 -1.67 117.51 121.94 1irj h ILE 59 Ca 0.16 -0.87 -0.07 0.00 -0.39 0.00 0.00 64.86 63.69 1irj h ILE 59 Cb 0.56 0.95 -0.02 0.00 -3.07 0.00 0.00 36.82 35.24 1irj h ILE 59 CO 0.03 0.30 0.00 -0.33 -0.69 0.00 0.00 178.15 177.46 1irj h GLU 60 N 0.56 0.79 -0.78 2.37 5.08 -0.82 -1.70 114.58 120.08 1irj h GLU 60 Ca 0.12 -0.21 -0.04 0.00 -1.00 0.00 0.00 59.36 58.22 1irj h GLU 60 Cb 0.38 -0.09 -0.03 0.00 0.50 0.00 0.00 28.75 29.50 1irj h GLU 60 CO 0.01 0.80 0.31 0.45 -1.00 0.00 0.00 179.01 179.58 1irj h HIS 61 N 0.74 1.17 -0.61 4.33 3.86 -0.53 -1.78 115.15 122.34 1irj h HIS 61 Ca 0.14 -0.08 -0.04 0.00 -1.16 0.00 0.00 60.37 59.23 1irj h HIS 61 Cb 0.45 -0.35 -0.03 0.00 1.06 0.00 0.00 27.41 28.54 1irj h HIS 61 CO 0.02 0.89 0.22 0.82 0.86 0.00 0.00 177.93 180.74 1irj h ILE 62 N 1.13 1.24 -0.21 2.45 2.04 -0.89 0.60 117.51 123.86 1irj h ILE 62 Ca 0.26 -0.76 0.01 0.00 1.00 0.00 0.00 64.86 65.37 1irj h ILE 62 Cb 0.21 0.59 -0.02 0.00 -0.74 0.00 0.00 36.82 36.86 1irj h ILE 62 CO -0.02 0.29 0.10 -0.03 0.00 0.00 0.00 178.15 178.50 1irj h MET 63 N 0.85 0.22 -0.38 2.37 4.05 -1.01 -0.18 114.93 120.86 1irj h MET 63 Ca 0.20 -0.01 -0.09 0.00 -0.28 0.00 0.00 59.70 59.52 1irj h MET 63 Cb 0.24 -0.05 -0.02 0.00 -0.80 0.00 0.00 31.60 30.97 1irj h MET 63 CO -0.01 0.14 -0.12 0.93 0.23 0.00 0.00 176.91 178.08 1irj h GLU 64 N 0.23 0.66 -0.69 0.39 5.08 -1.04 -0.31 114.58 118.90 1irj h GLU 64 Ca 0.09 -0.21 -0.06 0.00 -1.00 0.00 0.00 59.36 58.17 1irj h GLU 64 Cb 0.02 -0.06 -0.03 0.00 0.50 0.00 0.00 28.75 29.18 1irj h GLU 64 CO -0.06 0.77 0.20 0.22 -1.00 0.00 0.00 179.01 179.14 1irj h ASP 65 N 0.60 1.02 1.22 1.42 -0.00 -0.44 -2.95 116.42 117.30 1irj h ASP 65 Ca 0.10 -0.22 -0.11 0.00 -0.00 0.00 0.00 57.03 56.81 1irj h ASP 65 Cb 0.56 -0.27 -0.02 0.00 -0.00 0.00 0.00 39.33 39.61 1irj h ASP 65 CO 0.04 0.97 -0.51 -0.07 -0.00 0.00 0.00 179.24 179.66 1irj h LEU 66 N 1.02 0.00 -6.73 2.28 3.38 -0.62 -3.39 115.31 111.26 1irj h LEU 66 Ca 0.22 0.00 -0.69 0.00 0.09 0.00 0.00 57.88 57.50 1irj h LEU 66 Cb 0.33 0.00 -0.05 0.00 0.09 0.00 0.00 40.66 41.02 1irj h LEU 66 CO -0.00 0.51 2.75 -0.67 0.09 0.00 0.00 178.44 181.12 1irj n ASP 67 N -3.34 4.23 0.29 -0.43 2.03 -0.16 -4.75 116.55 114.41 1irj n ASP 67 Ca 0.01 -2.86 0.13 0.00 0.52 0.00 0.00 54.79 52.58 1irj n ASP 67 Cb 0.68 -1.68 0.83 0.00 -0.72 0.00 0.00 41.12 40.23 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 4.63 0.67 -0.73 5.18 1.35 -1.80 -1.19 112.91 121.02 1irj h THR 68 Ca 0.52 -0.02 0.00 0.00 -0.55 0.00 0.00 66.41 66.35 1irj h THR 68 Cb 0.73 1.01 0.00 0.00 -1.73 0.00 0.00 68.15 68.16 1irj h THR 68 CO 1.72 0.01 0.00 -0.46 -0.25 0.00 0.00 175.52 176.54 1irj n ASN 69 N -4.05 4.23 -4.25 5.36 0.23 -1.26 -4.98 115.26 110.54 1irj n ASN 69 Ca -0.03 -2.12 -0.37 0.00 -0.53 0.00 0.00 54.58 51.53 1irj n ASN 69 Cb 0.09 -0.52 -0.03 0.00 -2.08 0.00 0.00 39.78 37.23 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 1.55 -1.24 -0.96 -2.53 0.00 -0.45 -4.86 120.51 112.02 1irj n ALA 70 Ca 0.25 -0.02 0.06 0.00 0.00 0.00 0.00 53.44 53.73 1irj n ALA 70 Cb 0.70 -3.43 0.35 0.00 0.00 0.00 0.00 19.45 17.07 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 -2.63 5.11 -2.01 0.00 5.75 -1.26 -4.94 116.55 116.56 1irj n ASP 71 Ca 0.09 -3.00 -0.18 0.00 -0.01 0.00 0.00 54.79 51.68 1irj n ASP 71 Cb 0.48 -0.65 -0.04 0.00 -1.03 0.00 0.00 41.12 39.88 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 0.20 -1.66 -4.09 0.11 5.02 -1.26 -4.97 118.16 111.52 1irj n LYS 72 Ca 0.27 0.95 -0.13 0.00 -2.02 0.00 0.00 58.31 57.39 1irj n LYS 72 Cb 1.13 -5.46 -0.11 0.00 -0.02 0.00 0.00 35.03 30.58 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 -4.36 0.60 -0.21 1.97 -0.21 -1.26 -4.30 119.66 111.89 1irj s GLN 73 Ca 0.00 -0.88 -0.03 0.00 0.02 0.00 0.00 55.36 54.47 1irj s GLN 73 Cb 0.00 -0.28 -0.00 0.00 1.00 0.00 0.00 33.01 33.73 1irj s GLN 73 CO 0.00 0.04 -0.08 -0.51 -2.12 0.00 0.00 175.29 172.61 1irj s LEU 74 N -1.90 2.71 0.86 2.90 1.43 0.76 -4.80 118.68 120.64 1irj s LEU 74 Ca -0.05 -0.45 -0.13 0.00 -1.03 0.00 0.00 54.13 52.48 1irj s LEU 74 Cb -0.07 -1.67 0.11 0.00 0.03 0.00 0.00 46.19 44.59 1irj s LEU 74 CO -0.01 -0.00 1.19 -0.94 0.23 0.00 0.00 176.35 176.82 1irj s SER 75 N 1.37 4.07 0.20 2.29 1.04 -1.26 -0.67 113.70 120.74 1irj s SER 75 Ca 0.05 0.74 -0.11 0.00 0.48 0.00 0.00 55.95 57.10 1irj s SER 75 Cb -0.14 -1.18 0.13 0.00 0.10 0.00 0.00 66.02 64.93 1irj s SER 75 CO -0.05 -2.17 1.87 0.15 0.98 0.00 0.00 173.24 174.01 1irj h PHE 76 N -1.24 0.86 -0.69 5.02 3.57 -2.00 0.30 116.94 122.76 1irj h PHE 76 Ca -0.47 0.02 -0.02 0.00 3.53 0.00 0.00 57.97 61.04 1irj h PHE 76 Cb 1.32 -0.29 -0.03 0.00 2.79 0.00 0.00 35.95 39.73 1irj h PHE 76 CO 0.07 0.54 0.36 0.93 -2.23 0.00 0.00 178.31 177.98 1irj h GLU 77 N 0.93 0.96 -0.16 1.11 5.08 -1.97 -1.54 114.58 118.99 1irj h GLU 77 Ca 0.25 -0.11 -0.20 0.00 -1.00 0.00 0.00 59.36 58.30 1irj h GLU 77 Cb -0.10 -0.19 0.01 0.00 0.50 0.00 0.00 28.75 28.97 1irj h GLU 77 CO -0.06 0.72 -0.69 0.93 -1.00 0.00 0.00 179.01 178.91 1irj h GLU 78 N 0.97 0.76 0.14 2.33 5.08 -1.77 -3.33 114.58 118.75 1irj h GLU 78 Ca 0.24 -0.59 0.00 0.00 -1.00 0.00 0.00 59.36 58.01 1irj h GLU 78 Cb 0.05 0.12 -0.01 0.00 0.50 0.00 0.00 28.75 29.40 1irj h GLU 78 CO -0.04 1.21 -0.12 0.35 -1.00 0.00 0.00 179.01 179.41 1irj h PHE 79 N 0.48 -0.32 -0.11 4.33 3.57 -0.50 -2.85 116.94 121.53 1irj h PHE 79 Ca -0.04 0.00 0.03 0.00 3.53 0.00 0.00 57.97 61.49 1irj h PHE 79 Cb 1.32 0.12 -0.00 0.00 2.79 0.00 0.00 35.95 40.18 1irj h PHE 79 CO 0.09 -0.19 0.21 -0.84 -2.23 0.00 0.00 178.31 175.35 1irj h ILE 80 N -0.28 0.25 0.00 1.41 3.07 -1.41 0.15 117.51 120.70 1irj h ILE 80 Ca 0.00 0.00 0.00 0.00 1.55 0.00 0.00 64.86 66.41 1irj h ILE 80 Cb 0.26 0.82 0.00 0.00 -0.27 0.00 0.00 36.82 37.63 1irj h ILE 80 CO -0.02 0.00 0.00 0.24 -1.05 0.00 0.00 178.15 177.32 1irj h MET 81 N 0.00 0.00 -0.09 0.16 2.86 -1.61 0.26 114.93 116.51 1irj h MET 81 Ca 0.05 0.00 -0.01 0.00 -2.06 0.00 0.00 59.70 57.68 1irj h MET 81 Cb 0.47 0.00 -0.01 0.00 0.06 0.00 0.00 31.60 32.13 1irj h MET 81 CO -0.00 0.00 0.00 1.25 1.06 0.00 0.00 176.91 179.22 1irj h LEU 82 N 0.00 0.11 -1.00 1.22 5.85 -0.87 -1.24 115.31 119.39 1irj h LEU 82 Ca 0.00 -0.01 -0.02 0.00 0.84 0.00 0.00 57.88 58.69 1irj h LEU 82 Cb 0.11 -0.03 -0.04 0.00 0.37 0.00 0.00 40.66 41.08 1irj h LEU 82 CO 0.00 0.13 0.43 0.24 -0.34 0.00 0.00 178.44 178.90 1irj h MET 83 N 0.12 1.14 0.00 1.25 2.86 -1.14 -1.61 114.93 117.55 1irj h MET 83 Ca 0.03 -0.14 0.00 0.00 -2.06 0.00 0.00 59.70 57.53 1irj h MET 83 Cb 0.08 -0.22 0.00 0.00 0.06 0.00 0.00 31.60 31.52 1irj h MET 83 CO 0.00 0.84 0.00 0.00 1.06 0.00 0.00 176.91 178.81 1irj h ALA 84 N 1.33 1.00 0.00 6.32 0.00 -1.36 -2.94 119.26 123.61 1irj h ALA 84 Ca 0.28 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.19 1irj h ALA 84 Cb 0.05 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.84 1irj h ALA 84 CO -0.04 0.00 -0.26 0.54 0.00 0.00 0.00 179.25 179.49 1irj n ARG 85 N -2.91 0.13 0.00 0.00 5.12 -0.62 -5.14 116.66 113.25 1irj n ARG 85 Ca 0.01 0.07 0.09 0.00 -1.93 0.00 0.00 57.85 56.10 1irj n ARG 85 Cb 0.32 -1.62 0.53 0.00 -1.16 0.00 0.00 32.46 30.53 1irj n ARG 85 CO 0.00 0.00 0.00 1.28 -1.93 0.00 0.00 177.63 176.98