#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 -1.58 2.35 -4.38 0.00 4.81 -1.26 -5.02 118.16 113.08 1irj n LYS 4 Ca 0.06 0.84 -0.28 0.00 -0.87 0.00 0.00 58.31 58.05 1irj n LYS 4 Cb 0.35 -2.55 -0.12 0.00 0.02 0.00 0.00 35.03 32.73 1irj n LYS 4 CO 0.00 0.00 0.00 -1.64 1.17 0.00 0.00 177.40 176.93 1irj s MET 5 N -0.60 1.58 0.78 1.64 -1.94 -1.26 -5.14 119.30 114.36 1irj s MET 5 Ca 0.65 -1.41 -0.12 0.00 -1.71 0.00 0.00 55.69 53.11 1irj s MET 5 Cb -0.57 -1.93 0.06 0.00 2.01 0.00 0.00 34.83 34.40 1irj s MET 5 CO 0.50 0.43 1.15 -1.54 -0.01 0.00 0.00 175.02 175.55 1irj s SER 6 N -2.45 4.76 0.26 3.03 1.04 -1.26 -4.90 113.70 114.17 1irj s SER 6 Ca 0.19 0.85 -0.05 0.00 0.48 0.00 0.00 55.95 57.42 1irj s SER 6 Cb -0.09 -1.43 0.29 0.00 0.10 0.00 0.00 66.02 64.89 1irj s SER 6 CO 0.09 -1.75 1.93 -0.61 0.98 0.00 0.00 173.24 173.88 1irj h GLN 7 N -0.93 1.29 -0.42 4.02 4.15 -2.00 -2.36 115.11 118.86 1irj h GLN 7 Ca -0.46 -0.08 -0.03 0.00 0.77 0.00 0.00 58.65 58.85 1irj h GLN 7 Cb 1.31 -0.29 -0.02 0.00 0.21 0.00 0.00 27.48 28.69 1irj h GLN 7 CO 0.65 0.86 0.13 1.25 -1.93 0.00 0.00 178.83 179.79 1irj h LEU 8 N 1.33 0.60 -1.46 -2.39 5.85 -1.99 -0.52 115.31 116.73 1irj h LEU 8 Ca 0.37 -0.20 -0.01 0.00 0.84 0.00 0.00 57.88 58.88 1irj h LEU 8 Cb -0.12 -0.16 -0.02 0.00 0.37 0.00 0.00 40.66 40.73 1irj h LEU 8 CO -0.09 0.64 0.19 -0.33 -0.34 0.00 0.00 178.44 178.52 1irj h GLU 9 N 0.53 0.55 -0.21 1.25 5.08 -1.84 -0.14 114.58 119.81 1irj h GLU 9 Ca 0.13 -0.06 -0.21 0.00 -1.00 0.00 0.00 59.36 58.23 1irj h GLU 9 Cb 0.25 -0.11 0.01 0.00 0.50 0.00 0.00 28.75 29.40 1irj h GLU 9 CO -0.00 0.44 -0.68 0.00 -1.00 0.00 0.00 179.01 177.76 1irj h ARG 10 N 0.56 0.81 -0.07 2.33 2.47 -1.13 0.41 114.38 119.77 1irj h ARG 10 Ca 0.14 -0.60 0.03 0.00 -1.26 0.00 0.00 59.98 58.29 1irj h ARG 10 Cb 0.06 0.10 -0.03 0.00 -1.65 0.00 0.00 29.97 28.46 1irj h ARG 10 CO -0.02 1.22 -0.11 -0.91 0.56 0.00 0.00 179.97 180.71 1irj h ASN 11 N 0.59 -0.34 0.13 7.04 -0.26 -0.38 -0.18 115.58 122.18 1irj h ASN 11 Ca -0.02 0.06 -0.00 0.00 -0.56 0.00 0.00 56.30 55.77 1irj h ASN 11 Cb 1.30 0.16 -0.00 0.00 -1.06 0.00 0.00 38.32 38.72 1irj h ASN 11 CO 0.14 -0.15 -0.09 0.40 -1.06 0.00 0.00 177.43 176.67 1irj h ILE 12 N -0.16 0.80 -1.00 2.81 2.04 -0.94 -1.56 117.51 119.50 1irj h ILE 12 Ca 0.06 0.00 0.18 0.00 1.00 0.00 0.00 64.86 66.11 1irj h ILE 12 Cb 0.25 0.80 -0.10 0.00 -0.74 0.00 0.00 36.82 37.03 1irj h ILE 12 CO -0.16 0.00 0.61 -0.08 0.00 0.00 0.00 178.15 178.52 1irj h GLU 13 N -0.23 0.73 -0.48 2.37 4.81 -0.69 -1.42 114.58 119.67 1irj h GLU 13 Ca -0.01 -0.04 -0.05 0.00 -0.13 0.00 0.00 59.36 59.13 1irj h GLU 13 Cb 0.20 -0.16 -0.02 0.00 0.63 0.00 0.00 28.75 29.39 1irj h GLU 13 CO 0.00 0.48 0.11 1.15 -0.73 0.00 0.00 179.01 180.02 1irj h THR 14 N 0.75 1.24 -0.18 0.32 2.02 -0.10 -0.50 112.91 116.47 1irj h THR 14 Ca 0.56 -0.86 -0.01 0.00 0.77 0.00 0.00 66.41 66.88 1irj h THR 14 Cb 0.89 0.87 -0.01 0.00 -1.74 0.00 0.00 68.15 68.16 1irj h THR 14 CO -0.35 0.31 0.08 0.40 0.37 0.00 0.00 175.52 176.33 1irj h ILE 15 N 0.66 1.14 -0.23 3.11 1.08 -0.42 -0.77 117.51 122.08 1irj h ILE 15 Ca 0.15 -0.41 -0.01 0.00 -0.39 0.00 0.00 64.86 64.20 1irj h ILE 15 Cb 0.34 1.08 -0.01 0.00 -3.07 0.00 0.00 36.82 35.17 1irj h ILE 15 CO 0.00 0.13 0.12 0.40 -0.69 0.00 0.00 178.15 178.11 1irj h ILE 16 N 0.15 1.13 -0.38 -0.67 2.04 -1.22 -0.94 117.51 117.61 1irj h ILE 16 Ca 0.06 -0.35 -0.11 0.00 1.00 0.00 0.00 64.86 65.46 1irj h ILE 16 Cb 0.14 0.94 -0.01 0.00 -0.74 0.00 0.00 36.82 37.14 1irj h ILE 16 CO -0.01 0.12 -0.21 0.78 0.00 0.00 0.00 178.15 178.83 1irj h ASN 17 N 0.25 0.75 -0.19 1.72 2.35 -1.06 -1.36 115.58 118.03 1irj h ASN 17 Ca 0.08 -0.26 -0.02 0.00 -0.55 0.00 0.00 56.30 55.54 1irj h ASN 17 Cb 0.09 -0.21 -0.01 0.00 0.05 0.00 0.00 38.32 38.25 1irj h ASN 17 CO -0.01 0.95 0.03 0.74 -1.65 0.00 0.00 177.43 177.48 1irj h THR 18 N 0.65 1.23 -0.09 2.81 2.02 -0.96 0.14 112.91 118.71 1irj h THR 18 Ca 0.09 -0.75 0.04 0.00 0.77 0.00 0.00 66.41 66.56 1irj h THR 18 Cb 0.71 1.36 -0.05 0.00 -1.74 0.00 0.00 68.15 68.43 1irj h THR 18 CO 0.05 0.23 -0.20 0.15 0.37 0.00 0.00 175.52 176.12 1irj h PHE 19 N 0.11 -0.54 0.00 3.16 3.57 -1.02 -1.92 116.94 120.30 1irj h PHE 19 Ca 0.06 0.02 -0.04 0.00 3.53 0.00 0.00 57.97 61.54 1irj h PHE 19 Cb 0.32 0.25 -0.01 0.00 2.79 0.00 0.00 35.95 39.31 1irj h PHE 19 CO 0.02 -0.28 -0.21 0.45 -2.23 0.00 0.00 178.31 176.06 1irj h HIS 20 N -0.28 0.00 -0.94 0.41 3.86 -1.13 0.16 115.15 117.24 1irj h HIS 20 Ca 0.09 0.00 0.06 0.00 -1.16 0.00 0.00 60.37 59.36 1irj h HIS 20 Cb 0.40 0.00 -0.06 0.00 1.06 0.00 0.00 27.41 28.81 1irj h HIS 20 CO -0.29 0.21 0.59 0.37 0.86 0.00 0.00 177.93 179.67 1irj h GLN 21 N 0.00 1.05 0.00 2.45 4.15 0.09 -2.23 115.11 120.63 1irj h GLN 21 Ca -0.00 -0.06 -0.30 0.00 0.77 0.00 0.00 58.65 59.06 1irj h GLN 21 Cb 0.45 -0.24 -0.05 0.00 0.21 0.00 0.00 27.48 27.85 1irj h GLN 21 CO 0.03 0.70 -1.77 0.66 -1.93 0.00 0.00 178.83 176.51 1irj n TYR 22 N -4.56 0.91 0.21 3.99 4.02 -0.88 -4.31 117.16 116.54 1irj n TYR 22 Ca 0.14 0.33 0.09 0.00 -0.01 0.00 0.00 57.90 58.45 1irj n TYR 22 Cb 0.18 -1.17 0.39 0.00 -0.02 0.00 0.00 39.34 38.72 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 1.19 7.72 4.64 -0.79 -2.93 113.55 123.38 1irj h SER 23 Ca -0.31 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.01 1irj h SER 23 Cb 2.04 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 64.13 1irj h SER 23 CO 0.07 0.26 -0.12 0.55 -0.87 0.00 0.00 176.83 176.73 1irj n VAL 24 N -3.37 0.35 -0.14 0.95 3.14 -0.86 -3.97 118.33 114.44 1irj n VAL 24 Ca 0.00 -0.18 -0.06 0.00 -2.96 0.00 0.00 64.34 61.14 1irj n VAL 24 Cb 0.47 -0.44 0.03 0.00 -1.06 0.00 0.00 33.84 32.84 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 0.45 -4.41 1.45 1.57 -1.71 -3.46 116.57 110.47 1irj h LYS 25 Ca 0.00 -0.03 -0.23 0.00 -1.87 0.00 0.00 60.65 58.52 1irj h LYS 25 Cb 0.65 -0.10 -0.20 0.00 0.08 0.00 0.00 32.23 32.66 1irj h LYS 25 CO 0.00 0.30 -0.72 -0.51 -0.57 0.00 0.00 179.45 177.95 1irj s LEU 26 N -10.24 2.30 0.00 2.94 1.43 -1.26 -5.10 118.68 108.75 1irj s LEU 26 Ca -0.13 -0.63 0.00 0.00 -1.03 0.00 0.00 54.13 52.34 1irj s LEU 26 Cb 0.12 -0.06 0.00 0.00 0.03 0.00 0.00 46.19 46.28 1irj s LEU 26 CO 0.73 -0.29 0.00 0.61 0.23 0.00 0.00 176.35 177.63 1irj n GLY 27 N 1.20 2.34 3.71 -3.19 0.00 -1.26 -4.43 105.19 103.56 1irj n GLY 27 Ca -0.21 -0.16 -0.43 0.00 0.00 0.00 0.00 46.02 45.22 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 14.00 2.60 0.25 1.61 -0.00 -1.26 -4.86 115.22 127.56 1irj n HIS 28 Ca 0.00 0.14 0.12 0.00 -0.00 0.00 0.00 57.72 57.98 1irj n HIS 28 Cb 0.00 -2.62 0.60 0.00 -0.00 0.00 0.00 29.99 27.97 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 6.20 0.00 -0.05 1.57 0.11 -1.77 -3.26 132.00 134.79 1irj h PRO 29 Ca -0.44 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.67 1irj h PRO 29 Cb 1.22 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.33 1irj h PRO 29 CO 0.91 0.16 0.00 -0.25 -0.21 0.00 0.00 178.00 178.61 1irj n ASP 30 N -3.43 3.02 -4.29 -2.05 8.00 -1.26 -2.87 116.55 113.68 1irj n ASP 30 Ca -0.01 -2.00 -0.16 0.00 0.71 0.00 0.00 54.79 53.34 1irj n ASP 30 Cb 0.34 -0.01 -0.10 0.00 -0.02 0.00 0.00 41.12 41.33 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 -1.98 1.28 -0.23 -3.53 -4.23 -1.23 -4.25 115.64 101.48 1irj s THR 31 Ca 0.29 -2.09 -0.10 0.00 -1.18 0.00 0.00 61.69 58.61 1irj s THR 31 Cb 0.20 -2.00 -0.05 0.00 1.34 0.00 0.00 72.50 72.00 1irj s THR 31 CO 0.30 -0.63 0.13 -0.76 -0.54 0.00 0.00 174.62 173.13 1irj s LEU 32 N -3.23 3.97 0.77 4.79 1.02 -0.42 -4.60 118.68 120.98 1irj s LEU 32 Ca 0.20 0.07 -0.03 0.00 0.02 0.00 0.00 54.13 54.39 1irj s LEU 32 Cb 0.02 -2.06 0.15 0.00 0.02 0.00 0.00 46.19 44.33 1irj s LEU 32 CO 0.04 0.07 1.05 0.54 0.02 0.00 0.00 176.35 178.07 1irj s ASN 33 N 1.00 4.09 0.25 2.29 2.20 -1.26 -0.68 114.94 122.83 1irj s ASN 33 Ca 0.06 -0.35 -0.04 0.00 -0.94 0.00 0.00 52.86 51.59 1irj s ASN 33 Cb -0.14 0.07 0.41 0.00 -2.00 0.00 0.00 41.25 39.60 1irj s ASN 33 CO 0.04 -2.05 1.81 -0.61 -2.94 0.00 0.00 177.10 173.35 1irj h GLN 34 N -0.72 0.76 -0.37 3.55 4.15 -2.00 -0.54 115.11 119.95 1irj h GLN 34 Ca -0.36 -0.05 -0.02 0.00 0.77 0.00 0.00 58.65 58.99 1irj h GLN 34 Cb 1.26 -0.17 -0.02 0.00 0.21 0.00 0.00 27.48 28.76 1irj h GLN 34 CO 0.38 0.51 0.17 0.78 -1.93 0.00 0.00 178.83 178.74 1irj h GLY 35 N 0.79 0.58 1.00 2.39 0.00 -1.97 -1.79 103.07 104.07 1irj h GLY 35 Ca 0.40 -0.29 -0.05 0.00 0.00 0.00 0.00 47.33 47.39 1irj h GLY 35 CO -0.25 0.28 0.13 0.83 0.00 0.00 0.00 176.54 177.52 1irj h GLU 36 N 0.46 0.87 -0.12 4.80 5.08 -1.74 -2.66 114.58 121.27 1irj h GLU 36 Ca 0.13 -0.21 -0.00 0.00 -1.00 0.00 0.00 59.36 58.27 1irj h GLU 36 Cb 0.13 -0.11 -0.01 0.00 0.50 0.00 0.00 28.75 29.26 1irj h GLU 36 CO -0.01 0.83 0.07 0.35 -1.00 0.00 0.00 179.01 179.24 1irj h PHE 37 N 0.77 0.16 -0.83 4.33 3.57 -0.97 -1.31 116.94 122.66 1irj h PHE 37 Ca 0.17 -0.00 0.02 0.00 3.53 0.00 0.00 57.97 61.68 1irj h PHE 37 Cb 0.35 -0.05 -0.04 0.00 2.79 0.00 0.00 35.95 39.00 1irj h PHE 37 CO 0.02 0.17 0.55 0.87 -2.23 0.00 0.00 178.31 177.69 1irj h LYS 38 N 0.11 1.06 0.25 1.11 1.57 -1.30 -0.67 116.57 118.70 1irj h LYS 38 Ca 0.04 -0.06 -0.01 0.00 -1.87 0.00 0.00 60.65 58.75 1irj h LYS 38 Cb 0.06 -0.24 0.00 0.00 0.08 0.00 0.00 32.23 32.13 1irj h LYS 38 CO -0.01 0.70 -0.12 1.49 -0.57 0.00 0.00 179.45 180.95 1irj h GLU 39 N 1.09 -0.32 -0.47 3.15 4.57 -1.21 0.55 114.58 121.94 1irj h GLU 39 Ca 0.31 0.02 0.07 0.00 -1.18 0.00 0.00 59.36 58.58 1irj h GLU 39 Cb -0.09 0.07 -0.06 0.00 -0.16 0.00 0.00 28.75 28.51 1irj h GLU 39 CO -0.07 -0.10 0.12 1.25 -1.18 0.00 0.00 179.01 179.02 1irj h LEU 40 N -0.49 0.06 -0.29 1.64 6.46 -0.87 0.12 115.31 121.94 1irj h LEU 40 Ca -0.03 0.07 -0.01 0.00 -0.12 0.00 0.00 57.88 57.79 1irj h LEU 40 Cb 0.36 0.09 -0.01 0.00 -0.73 0.00 0.00 40.66 40.37 1irj h LEU 40 CO 0.06 0.06 0.13 0.58 -0.62 0.00 0.00 178.44 178.65 1irj h VAL 41 N 0.26 1.16 -0.50 1.05 2.07 -1.01 0.27 116.25 119.56 1irj h VAL 41 Ca 0.23 -0.48 0.01 0.00 0.82 0.00 0.00 66.70 67.28 1irj h VAL 41 Cb 0.29 0.95 -0.03 0.00 -1.52 0.00 0.00 31.29 30.98 1irj h VAL 41 CO -0.28 0.17 0.32 -0.09 0.02 0.00 0.00 177.57 177.71 1irj h ARG 42 N 0.33 0.64 0.17 1.57 2.43 -0.34 -0.91 114.38 118.27 1irj h ARG 42 Ca 0.10 -0.04 -0.29 0.00 -0.81 0.00 0.00 59.98 58.94 1irj h ARG 42 Cb 0.15 -0.14 0.02 0.00 -0.42 0.00 0.00 29.97 29.57 1irj h ARG 42 CO -0.01 0.42 -1.38 0.87 -1.51 0.00 0.00 179.97 178.36 1irj h LYS 43 N 0.66 0.36 -0.04 0.20 1.57 -0.90 -3.40 116.57 115.03 1irj h LYS 43 Ca 0.18 -0.62 0.00 0.00 -1.87 0.00 0.00 60.65 58.34 1irj h LYS 43 Cb -0.06 0.23 0.00 0.00 0.08 0.00 0.00 32.23 32.48 1irj h LYS 43 CO -0.05 1.30 0.00 -0.25 -0.57 0.00 0.00 179.45 179.88 1irj n ASP 44 N -3.84 1.86 -1.94 0.86 8.00 0.95 -4.52 116.55 117.93 1irj n ASP 44 Ca -0.21 -1.44 -0.10 0.00 0.71 0.00 0.00 54.79 53.75 1irj n ASP 44 Cb 0.97 -0.02 0.06 0.00 -0.02 0.00 0.00 41.12 42.12 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 0.50 3.27 0.26 0.64 4.77 -0.35 -4.84 117.00 121.25 1irj n LEU 45 Ca 0.06 -3.88 0.12 0.00 -0.03 0.00 0.00 56.01 52.28 1irj n LEU 45 Cb 0.25 -0.12 0.70 0.00 -2.33 0.00 0.00 43.42 41.91 1irj n LEU 45 CO 0.06 1.54 0.97 0.06 -1.33 0.00 0.00 177.39 178.69 1irj h GLN 46 N 1.97 0.00 0.00 3.23 -0.00 -1.75 -1.68 115.11 116.88 1irj h GLN 46 Ca 0.11 0.00 -0.42 0.00 -0.00 0.00 0.00 58.65 58.35 1irj h GLN 46 Cb 1.41 0.00 -0.06 0.00 -0.00 0.00 0.00 27.48 28.83 1irj h GLN 46 CO 0.41 0.12 -2.33 0.09 -0.00 0.00 0.00 178.83 177.12 1irj n ASN 47 N -3.78 1.95 -0.06 0.06 3.02 -1.26 -3.08 115.26 112.10 1irj n ASN 47 Ca -0.02 0.35 0.05 0.00 -0.03 0.00 0.00 54.58 54.93 1irj n ASN 47 Cb 0.23 -0.83 0.41 0.00 -0.61 0.00 0.00 39.78 38.98 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 0.59 -0.68 3.10 0.05 -1.93 -2.58 116.94 114.49 1irj h PHE 48 Ca -0.63 0.01 -0.49 0.00 3.82 0.00 0.00 57.97 60.68 1irj h PHE 48 Cb 1.54 -0.20 -0.38 0.00 2.00 0.00 0.00 35.95 38.92 1irj h PHE 48 CO -0.10 0.35 -0.71 1.28 -0.18 0.00 0.00 178.31 178.95 1irj n LEU 49 N -4.47 4.81 0.25 1.54 4.77 -0.63 -4.86 117.00 118.41 1irj n LEU 49 Ca 0.06 -4.63 -0.17 0.00 -0.03 0.00 0.00 56.01 51.24 1irj n LEU 49 Cb 0.13 -0.39 -0.09 0.00 -2.33 0.00 0.00 43.42 40.74 1irj n LEU 49 CO 0.35 2.00 0.52 0.50 -1.33 0.00 0.00 177.39 179.43 1irj h LYS 50 N 2.04 -0.88 -0.38 3.23 3.64 -1.39 0.16 116.57 123.00 1irj h LYS 50 Ca 0.34 0.06 0.06 0.00 -1.27 0.00 0.00 60.65 59.84 1irj h LYS 50 Cb 1.46 0.20 -0.06 0.00 -0.41 0.00 0.00 32.23 33.42 1irj h LYS 50 CO 0.71 -0.59 0.03 -0.22 -2.27 0.00 0.00 179.45 177.12 1irj h LYS 51 N -0.91 0.14 -0.22 1.90 3.64 -1.87 -2.41 116.57 116.83 1irj h LYS 51 Ca -0.05 -0.01 -0.06 0.00 -1.27 0.00 0.00 60.65 59.26 1irj h LYS 51 Cb 0.81 -0.03 -0.01 0.00 -0.41 0.00 0.00 32.23 32.58 1irj h LYS 51 CO -0.09 0.09 -0.13 0.93 -2.27 0.00 0.00 179.45 177.98 1irj h GLU 52 N 0.14 0.36 0.00 1.90 3.07 -1.89 -2.66 114.58 115.50 1irj h GLU 52 Ca 0.18 -0.09 -0.00 0.00 -0.50 0.00 0.00 59.36 58.95 1irj h GLU 52 Cb 0.24 -0.04 -0.00 0.00 -0.84 0.00 0.00 28.75 28.11 1irj h GLU 52 CO -0.28 0.50 -0.00 -0.91 -1.40 0.00 0.00 179.01 176.92 1irj h ASN 53 N 0.34 0.00 0.78 1.42 2.35 -0.15 -1.40 115.58 118.93 1irj h ASN 53 Ca 0.07 0.00 0.00 0.00 -0.55 0.00 0.00 56.30 55.82 1irj h ASN 53 Cb 0.44 0.00 0.00 0.00 0.05 0.00 0.00 38.32 38.81 1irj h ASN 53 CO 0.03 0.00 0.00 0.29 -1.65 0.00 0.00 177.43 176.10 1irj n LYS 54 N -3.68 0.10 -3.81 0.81 5.02 -1.00 -4.41 118.16 111.19 1irj n LYS 54 Ca -0.03 0.27 -0.30 0.00 -2.02 0.00 0.00 58.31 56.23 1irj n LYS 54 Cb 0.08 -1.67 -0.15 0.00 -0.02 0.00 0.00 35.03 33.27 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 -3.63 4.10 0.55 4.39 3.84 -0.53 -4.99 114.94 118.67 1irj s ASN 55 Ca 0.08 -1.65 0.28 0.00 0.21 0.00 0.00 52.86 51.77 1irj s ASN 55 Cb 0.11 -1.03 1.46 0.00 -0.55 0.00 0.00 41.25 41.25 1irj s ASN 55 CO 0.39 -0.39 1.95 -0.08 -2.79 0.00 0.00 177.10 176.18 1irj h GLU 56 N 7.99 0.00 -0.14 0.43 4.81 -1.78 0.78 114.58 126.68 1irj h GLU 56 Ca -0.12 0.00 -0.14 0.00 -0.13 0.00 0.00 59.36 58.96 1irj h GLU 56 Cb 1.03 0.00 -0.01 0.00 0.63 0.00 0.00 28.75 30.40 1irj h GLU 56 CO 0.47 0.00 -0.54 -0.22 -0.73 0.00 0.00 179.01 177.99 1irj h LYS 57 N 0.00 0.39 -0.50 1.92 1.63 -1.94 -2.26 116.57 115.82 1irj h LYS 57 Ca 0.27 -0.24 -0.05 0.00 -0.85 0.00 0.00 60.65 59.78 1irj h LYS 57 Cb 1.19 0.03 -0.02 0.00 -0.60 0.00 0.00 32.23 32.83 1irj h LYS 57 CO -0.00 0.83 0.13 0.28 -3.45 0.00 0.00 179.45 177.24 1irj h VAL 58 N 0.31 1.24 -0.71 2.00 2.07 -1.13 -1.51 116.25 118.52 1irj h VAL 58 Ca 0.01 -0.82 -0.01 0.00 0.82 0.00 0.00 66.70 66.69 1irj h VAL 58 Cb 1.04 0.82 -0.03 0.00 -1.52 0.00 0.00 31.29 31.60 1irj h VAL 58 CO 0.09 0.30 0.39 0.40 0.02 0.00 0.00 177.57 178.77 1irj h ILE 59 N 0.69 1.22 -0.42 4.57 1.08 -1.30 0.91 117.51 124.25 1irj h ILE 59 Ca 0.16 -0.54 -0.04 0.00 -0.39 0.00 0.00 64.86 64.05 1irj h ILE 59 Cb 0.31 0.29 -0.02 0.00 -3.07 0.00 0.00 36.82 34.33 1irj h ILE 59 CO -0.00 0.24 0.09 -0.33 -0.69 0.00 0.00 178.15 177.45 1irj h GLU 60 N 0.97 0.62 -0.23 2.37 5.08 -1.19 -1.33 114.58 120.87 1irj h GLU 60 Ca 0.25 -0.11 -0.06 0.00 -1.00 0.00 0.00 59.36 58.43 1irj h GLU 60 Cb 0.03 -0.10 -0.01 0.00 0.50 0.00 0.00 28.75 29.17 1irj h GLU 60 CO -0.04 0.58 -0.10 0.45 -1.00 0.00 0.00 179.01 178.91 1irj h HIS 61 N 0.61 0.54 -0.65 4.33 3.86 -0.19 -0.90 115.15 122.75 1irj h HIS 61 Ca 0.14 -0.13 0.06 0.00 -1.16 0.00 0.00 60.37 59.27 1irj h HIS 61 Cb 0.25 -0.13 -0.05 0.00 1.06 0.00 0.00 27.41 28.54 1irj h HIS 61 CO 0.01 0.73 0.36 0.82 0.86 0.00 0.00 177.93 180.71 1irj h ILE 62 N 0.19 0.97 -0.58 2.45 2.04 -0.52 0.76 117.51 122.83 1irj h ILE 62 Ca 0.05 -0.23 -0.03 0.00 1.00 0.00 0.00 64.86 65.66 1irj h ILE 62 Cb 0.58 0.25 -0.03 0.00 -0.74 0.00 0.00 36.82 36.88 1irj h ILE 62 CO 0.03 0.12 0.26 -0.03 0.00 0.00 0.00 178.15 178.53 1irj h MET 63 N 0.67 0.84 -0.32 2.37 4.05 -1.03 -1.34 114.93 120.17 1irj h MET 63 Ca 0.29 -0.13 -0.05 0.00 -0.28 0.00 0.00 59.70 59.52 1irj h MET 63 Cb 0.17 -0.15 -0.02 0.00 -0.80 0.00 0.00 31.60 30.81 1irj h MET 63 CO -0.18 0.70 -0.01 0.93 0.23 0.00 0.00 176.91 178.58 1irj h GLU 64 N 0.78 0.50 0.00 0.39 5.08 -0.33 0.61 114.58 121.62 1irj h GLU 64 Ca 0.20 -0.11 0.00 0.00 -1.00 0.00 0.00 59.36 58.45 1irj h GLU 64 Cb 0.15 -0.07 0.00 0.00 0.50 0.00 0.00 28.75 29.33 1irj h GLU 64 CO -0.02 0.53 0.00 -0.25 -1.00 0.00 0.00 179.01 178.27 1irj n ASP 65 N -4.28 0.32 0.01 1.42 10.43 0.18 -2.74 116.55 121.89 1irj n ASP 65 Ca 0.01 0.54 0.07 0.00 2.57 0.00 0.00 54.79 57.98 1irj n ASP 65 Cb 0.24 -0.62 -0.12 0.00 1.84 0.00 0.00 41.12 42.47 1irj n ASP 65 CO 0.00 0.00 0.00 0.18 -1.07 0.00 0.00 177.20 176.31 1irj n LEU 66 N -1.81 0.33 -3.97 0.64 4.77 -0.52 -4.64 117.00 111.80 1irj n LEU 66 Ca 0.06 0.13 -0.42 0.00 -0.03 0.00 0.00 56.01 55.75 1irj n LEU 66 Cb 0.34 0.06 0.00 0.00 -2.33 0.00 0.00 43.42 41.49 1irj n LEU 66 CO 0.26 0.04 2.30 -0.67 -1.33 0.00 0.00 177.39 177.99 1irj n ASP 67 N -2.52 4.44 -0.23 -1.43 2.03 0.09 -4.72 116.55 114.21 1irj n ASP 67 Ca -0.08 -2.92 0.03 0.00 0.52 0.00 0.00 54.79 52.34 1irj n ASP 67 Cb 0.69 -1.63 0.13 0.00 -0.72 0.00 0.00 41.12 39.58 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 4.28 0.42 -0.21 5.18 2.02 -1.82 0.62 112.91 123.39 1irj h THR 68 Ca 0.49 -0.04 0.00 0.00 0.77 0.00 0.00 66.41 67.63 1irj h THR 68 Cb 0.70 0.30 0.00 0.00 -1.74 0.00 0.00 68.15 67.40 1irj h THR 68 CO 1.71 0.02 0.00 -0.46 0.37 0.00 0.00 175.52 177.16 1irj n ASN 69 N -5.31 1.25 -4.26 4.18 6.94 -1.26 -4.94 115.26 111.86 1irj n ASN 69 Ca 0.11 -1.91 -0.36 0.00 -0.02 0.00 0.00 54.58 52.39 1irj n ASN 69 Cb 0.41 -0.14 -0.04 0.00 -2.36 0.00 0.00 39.78 37.65 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 0.15 -1.34 -0.73 -2.53 0.00 0.21 -4.85 120.51 111.41 1irj n ALA 70 Ca 0.10 -0.07 0.09 0.00 0.00 0.00 0.00 53.44 53.55 1irj n ALA 70 Cb 0.21 -3.10 0.38 0.00 0.00 0.00 0.00 19.45 16.95 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 5.19 -1.42 0.00 5.75 -1.26 -4.94 116.55 117.22 1irj n ASP 71 Ca 0.04 -2.63 -0.16 0.00 -0.01 0.00 0.00 54.79 52.03 1irj n ASP 71 Cb 0.51 -0.63 -0.05 0.00 -1.03 0.00 0.00 41.12 39.92 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 0.98 -1.17 -3.89 0.11 4.01 -1.26 -4.99 118.16 111.95 1irj n LYS 72 Ca 0.27 0.99 -0.11 0.00 -0.51 0.00 0.00 58.31 58.95 1irj n LYS 72 Cb 1.02 -5.23 -0.12 0.00 -0.51 0.00 0.00 35.03 30.19 1irj n LYS 72 CO 0.00 0.00 0.00 -0.65 -1.11 0.00 0.00 177.40 175.64 1irj s GLN 73 N -3.79 0.28 -0.26 1.97 -0.21 -1.26 -4.31 119.66 112.08 1irj s GLN 73 Ca 0.00 -0.25 -0.06 0.00 0.02 0.00 0.00 55.36 55.07 1irj s GLN 73 Cb 0.00 0.11 -0.00 0.00 1.00 0.00 0.00 33.01 34.12 1irj s GLN 73 CO 0.00 -0.05 0.04 -0.51 -2.12 0.00 0.00 175.29 172.64 1irj s LEU 74 N -0.82 3.46 1.01 2.90 1.43 0.15 -4.85 118.68 121.96 1irj s LEU 74 Ca -0.09 -0.50 -0.15 0.00 -1.03 0.00 0.00 54.13 52.36 1irj s LEU 74 Cb -0.05 -1.85 0.20 0.00 0.03 0.00 0.00 46.19 44.52 1irj s LEU 74 CO 0.00 -0.10 1.17 -0.94 0.23 0.00 0.00 176.35 176.71 1irj s SER 75 N 1.52 2.60 0.12 2.29 1.04 -1.26 -1.31 113.70 118.70 1irj s SER 75 Ca 0.04 0.73 -0.18 0.00 0.48 0.00 0.00 55.95 57.02 1irj s SER 75 Cb -0.16 -1.09 -0.04 0.00 0.10 0.00 0.00 66.02 64.83 1irj s SER 75 CO 0.01 -3.10 1.68 0.15 0.98 0.00 0.00 173.24 172.97 1irj h PHE 76 N -1.88 0.44 -0.87 5.02 3.57 -2.00 -1.21 116.94 120.01 1irj h PHE 76 Ca -0.48 -0.02 0.06 0.00 3.53 0.00 0.00 57.97 61.06 1irj h PHE 76 Cb 1.30 -0.14 -0.06 0.00 2.79 0.00 0.00 35.95 39.85 1irj h PHE 76 CO -0.74 0.41 0.57 0.93 -2.23 0.00 0.00 178.31 177.25 1irj h GLU 77 N 0.35 0.97 -0.29 1.11 5.08 -1.96 -1.49 114.58 118.35 1irj h GLU 77 Ca 0.10 -0.06 -0.19 0.00 -1.00 0.00 0.00 59.36 58.22 1irj h GLU 77 Cb 0.14 -0.22 0.00 0.00 0.50 0.00 0.00 28.75 29.17 1irj h GLU 77 CO -0.01 0.64 -0.55 0.93 -1.00 0.00 0.00 179.01 179.02 1irj h GLU 78 N 1.00 0.87 -0.21 2.33 5.08 -1.80 -3.30 114.58 118.54 1irj h GLU 78 Ca 0.37 -0.55 -0.02 0.00 -1.00 0.00 0.00 59.36 58.16 1irj h GLU 78 Cb 0.18 0.06 -0.01 0.00 0.50 0.00 0.00 28.75 29.49 1irj h GLU 78 CO -0.13 1.19 0.06 0.35 -1.00 0.00 0.00 179.01 179.47 1irj h PHE 79 N 0.67 0.35 0.00 4.33 3.57 -0.61 -3.07 116.94 122.18 1irj h PHE 79 Ca 0.01 -0.04 -0.01 0.00 3.53 0.00 0.00 57.97 61.47 1irj h PHE 79 Cb 1.16 -0.10 -0.00 0.00 2.79 0.00 0.00 35.95 39.80 1irj h PHE 79 CO 0.07 0.43 -0.02 -0.84 -2.23 0.00 0.00 178.31 175.72 1irj h ILE 80 N 0.16 0.22 -0.38 1.41 3.07 -1.38 0.76 117.51 121.38 1irj h ILE 80 Ca 0.07 -0.18 0.11 0.00 1.55 0.00 0.00 64.86 66.41 1irj h ILE 80 Cb 0.25 1.14 -0.02 0.00 -0.27 0.00 0.00 36.82 37.93 1irj h ILE 80 CO -0.00 0.02 0.43 0.24 -1.05 0.00 0.00 178.15 177.79 1irj h MET 81 N 0.00 0.00 -0.13 0.16 2.86 -1.61 0.53 114.93 116.75 1irj h MET 81 Ca -0.00 0.00 0.02 0.00 -2.06 0.00 0.00 59.70 57.66 1irj h MET 81 Cb 0.14 0.00 -0.01 0.00 0.06 0.00 0.00 31.60 31.79 1irj h MET 81 CO 0.00 0.00 0.09 1.25 1.06 0.00 0.00 176.91 179.31 1irj h LEU 82 N 0.00 0.09 -1.16 1.22 5.85 -1.01 -1.26 115.31 119.04 1irj h LEU 82 Ca 0.18 -0.00 -0.04 0.00 0.84 0.00 0.00 57.88 58.86 1irj h LEU 82 Cb 1.03 -0.02 -0.02 0.00 0.37 0.00 0.00 40.66 42.02 1irj h LEU 82 CO -0.00 0.06 0.12 0.24 -0.34 0.00 0.00 178.44 178.52 1irj h MET 83 N 0.10 0.71 0.00 1.25 2.86 -0.11 -1.39 114.93 118.35 1irj h MET 83 Ca 0.05 -0.13 0.00 0.00 -2.06 0.00 0.00 59.70 57.56 1irj h MET 83 Cb 0.09 -0.12 0.00 0.00 0.06 0.00 0.00 31.60 31.63 1irj h MET 83 CO -0.01 0.64 0.00 0.00 1.06 0.00 0.00 176.91 178.60 1irj h ALA 84 N 1.44 1.00 0.00 6.32 0.00 -1.33 -3.24 119.26 123.45 1irj h ALA 84 Ca 0.16 0.00 -0.19 0.00 0.00 0.00 0.00 54.91 54.88 1irj h ALA 84 Cb 0.25 0.00 -0.03 0.00 0.00 0.00 0.00 17.79 18.01 1irj h ALA 84 CO -0.00 0.00 -1.31 0.00 0.00 0.00 0.00 179.25 177.94 1irj h ARG 85 N 0.00 0.00 0.00 0.00 2.47 -0.91 -3.52 114.38 112.42 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 0.79 0.00 0.00 0.00 -1.65 0.00 0.00 29.97 29.11 1irj h ARG 85 CO 0.00 0.41 0.00 1.28 0.56 0.00 0.00 179.97 182.22