#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1irj s LYS 4 N 0.00 0.20 0.32 0.00 2.47 -1.26 -5.17 119.74 116.30 1irj s LYS 4 Ca 0.00 0.30 -0.08 0.00 -1.56 0.00 0.00 55.97 54.63 1irj s LYS 4 Cb 0.00 0.16 -0.06 0.00 -1.46 0.00 0.00 37.83 36.47 1irj s LYS 4 CO 0.00 -0.27 0.63 -1.64 0.16 0.00 0.00 175.35 174.23 1irj s MET 5 N 2.95 3.73 0.78 4.03 -1.94 -1.26 -5.09 119.30 122.49 1irj s MET 5 Ca 0.09 0.23 -0.09 0.00 -1.71 0.00 0.00 55.69 54.20 1irj s MET 5 Cb -0.08 -2.55 0.09 0.00 2.01 0.00 0.00 34.83 34.30 1irj s MET 5 CO -0.15 0.15 1.11 -1.54 -0.01 0.00 0.00 175.02 174.58 1irj s SER 6 N -2.99 4.45 0.34 3.03 1.04 -1.26 -4.78 113.70 113.54 1irj s SER 6 Ca 0.47 0.50 0.02 0.00 0.48 0.00 0.00 55.95 57.43 1irj s SER 6 Cb -0.11 -1.00 0.62 0.00 0.10 0.00 0.00 66.02 65.63 1irj s SER 6 CO 0.28 -1.87 1.99 -0.61 0.98 0.00 0.00 173.24 174.01 1irj h GLN 7 N -0.90 0.81 -0.13 4.02 4.15 -1.98 0.23 115.11 121.31 1irj h GLN 7 Ca -0.45 -0.06 -0.12 0.00 0.77 0.00 0.00 58.65 58.79 1irj h GLN 7 Cb 1.31 -0.18 0.00 0.00 0.21 0.00 0.00 27.48 28.83 1irj h GLN 7 CO 0.58 0.57 -0.40 1.25 -1.93 0.00 0.00 178.83 178.90 1irj h LEU 8 N 0.83 0.58 -0.84 -2.39 5.85 -1.99 -2.40 115.31 114.95 1irj h LEU 8 Ca 0.22 -0.60 -0.07 0.00 0.84 0.00 0.00 57.88 58.27 1irj h LEU 8 Cb -0.04 -0.17 -0.02 0.00 0.37 0.00 0.00 40.66 40.79 1irj h LEU 8 CO -0.04 1.07 0.09 -0.33 -0.34 0.00 0.00 178.44 178.89 1irj h GLU 9 N 0.11 0.96 -0.50 1.25 5.08 -1.76 -0.29 114.58 119.43 1irj h GLU 9 Ca -0.01 -0.24 -0.09 0.00 -1.00 0.00 0.00 59.36 58.02 1irj h GLU 9 Cb 1.02 -0.12 -0.02 0.00 0.50 0.00 0.00 28.75 30.13 1irj h GLU 9 CO 0.08 0.89 -0.05 -0.09 -1.00 0.00 0.00 179.01 178.85 1irj h ARG 10 N 0.90 0.92 -0.45 2.33 9.65 -0.59 0.80 114.38 127.95 1irj h ARG 10 Ca 0.18 -0.32 -0.12 0.00 -1.10 0.00 0.00 59.98 58.62 1irj h ARG 10 Cb 0.40 -0.07 -0.01 0.00 -1.39 0.00 0.00 29.97 28.90 1irj h ARG 10 CO 0.01 0.97 -0.21 -0.91 2.80 0.00 0.00 179.97 182.63 1irj h ASN 11 N 0.78 0.95 -0.06 -3.80 2.35 -1.24 -1.23 115.58 113.33 1irj h ASN 11 Ca 0.14 -0.40 -0.00 0.00 -0.55 0.00 0.00 56.30 55.49 1irj h ASN 11 Cb 0.58 -0.26 -0.00 0.00 0.05 0.00 0.00 38.32 38.69 1irj h ASN 11 CO 0.03 1.14 0.03 0.40 -1.65 0.00 0.00 177.43 177.39 1irj h ILE 12 N 0.76 1.05 -0.84 2.81 2.04 -0.90 -0.99 117.51 121.44 1irj h ILE 12 Ca 0.10 -0.13 0.12 0.00 1.00 0.00 0.00 64.86 65.95 1irj h ILE 12 Cb 0.78 1.03 -0.06 0.00 -0.74 0.00 0.00 36.82 37.83 1irj h ILE 12 CO 0.06 0.04 0.55 -0.08 0.00 0.00 0.00 178.15 178.72 1irj h GLU 13 N 0.04 0.70 -0.07 2.37 4.81 -0.68 -1.21 114.58 120.54 1irj h GLU 13 Ca 0.02 -0.04 -0.01 0.00 -0.13 0.00 0.00 59.36 59.19 1irj h GLU 13 Cb 0.04 -0.16 -0.00 0.00 0.63 0.00 0.00 28.75 29.26 1irj h GLU 13 CO -0.00 0.47 -0.01 1.15 -0.73 0.00 0.00 179.01 179.88 1irj h THR 14 N 0.72 1.29 -0.07 0.32 2.02 -0.56 -1.93 112.91 114.71 1irj h THR 14 Ca 0.40 -0.91 0.03 0.00 0.77 0.00 0.00 66.41 66.71 1irj h THR 14 Cb 0.56 1.75 -0.04 0.00 -1.74 0.00 0.00 68.15 68.69 1irj h THR 14 CO -0.17 0.25 -0.14 0.40 0.37 0.00 0.00 175.52 176.23 1irj h ILE 15 N -0.20 0.64 -1.00 3.11 2.04 -0.44 0.59 117.51 122.26 1irj h ILE 15 Ca 0.02 0.00 0.12 0.00 1.00 0.00 0.00 64.86 66.00 1irj h ILE 15 Cb 0.40 0.64 -0.09 0.00 -0.74 0.00 0.00 36.82 37.04 1irj h ILE 15 CO 0.01 0.00 0.62 0.40 0.00 0.00 0.00 178.15 179.18 1irj h ILE 16 N -0.20 0.91 0.00 -0.67 2.04 -1.25 -0.68 117.51 117.66 1irj h ILE 16 Ca 0.07 -0.34 -0.14 0.00 1.00 0.00 0.00 64.86 65.46 1irj h ILE 16 Cb 0.30 -0.15 -0.02 0.00 -0.74 0.00 0.00 36.82 36.20 1irj h ILE 16 CO -0.19 0.18 -0.66 0.78 0.00 0.00 0.00 178.15 178.26 1irj h ASN 17 N 0.98 0.00 -0.00 1.72 -0.26 -0.46 -2.73 115.58 114.82 1irj h ASN 17 Ca 0.50 0.00 0.00 0.00 -0.56 0.00 0.00 56.30 56.24 1irj h ASN 17 Cb 0.50 0.00 0.00 0.00 -1.06 0.00 0.00 38.32 37.76 1irj h ASN 17 CO -0.27 0.66 0.00 0.41 -1.06 0.00 0.00 177.43 177.17 1irj n THR 18 N -3.47 0.00 -0.12 2.81 -1.04 0.20 -3.12 114.28 109.54 1irj n THR 18 Ca 0.00 -0.04 -0.20 0.00 -2.04 0.00 0.00 64.05 61.77 1irj n THR 18 Cb 0.72 -0.35 -0.07 0.00 -1.82 0.00 0.00 70.33 68.81 1irj n THR 18 CO 0.00 0.00 0.00 0.33 -0.64 0.00 0.00 175.07 174.76 1irj n PHE 19 N -0.83 0.10 1.01 -1.42 7.35 -0.57 -4.33 117.46 118.77 1irj n PHE 19 Ca 0.23 0.04 0.04 0.00 -0.76 0.00 0.00 57.45 57.00 1irj n PHE 19 Cb 0.15 -0.80 0.21 0.00 0.35 0.00 0.00 39.48 39.39 1irj n PHE 19 CO 0.00 0.00 0.00 0.72 -0.76 0.00 0.00 176.76 176.72 1irj n HIS 20 N -4.36 0.00 -0.02 -5.13 8.25 -1.05 -2.32 115.22 110.60 1irj n HIS 20 Ca -0.36 0.00 -0.22 0.00 -0.26 0.00 0.00 57.72 56.89 1irj n HIS 20 Cb 0.71 0.00 -0.13 0.00 1.12 0.00 0.00 29.99 31.68 1irj n HIS 20 CO 0.00 0.00 0.00 0.94 0.64 0.00 0.00 176.34 177.92 1irj n GLN 21 N -0.72 0.72 0.03 -0.41 7.27 -1.18 -3.82 117.38 119.26 1irj n GLN 21 Ca 0.05 0.34 0.12 0.00 0.07 0.00 0.00 57.00 57.58 1irj n GLN 21 Cb 0.02 -1.72 0.18 0.00 2.41 0.00 0.00 30.24 31.13 1irj n GLN 21 CO 0.00 0.00 0.00 0.66 0.07 0.00 0.00 177.06 177.79 1irj n TYR 22 N -3.71 0.29 0.11 3.69 4.02 -1.01 -4.02 117.16 116.53 1irj n TYR 22 Ca -0.32 0.08 0.08 0.00 -0.01 0.00 0.00 57.90 57.74 1irj n TYR 22 Cb 0.96 -0.46 0.01 0.00 -0.02 0.00 0.00 39.34 39.83 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 -0.48 7.72 4.64 -1.64 -3.32 113.55 120.48 1irj h SER 23 Ca 0.00 0.00 -0.11 0.00 -0.47 0.00 0.00 61.79 61.21 1irj h SER 23 Cb 0.65 0.00 -0.07 0.00 -0.31 0.00 0.00 62.40 62.67 1irj h SER 23 CO 0.00 0.16 0.15 0.55 -0.87 0.00 0.00 176.83 176.81 1irj n VAL 24 N -2.82 2.05 -0.11 0.95 3.14 -1.21 -3.90 118.33 116.44 1irj n VAL 24 Ca -0.01 -1.04 -0.13 0.00 -2.96 0.00 0.00 64.34 60.19 1irj n VAL 24 Cb 0.62 -0.45 -0.14 0.00 -1.06 0.00 0.00 33.84 32.81 1irj n VAL 24 CO 0.00 0.00 0.00 0.29 -6.46 0.00 0.00 176.83 170.66 1irj n LYS 25 N 0.08 0.73 -4.14 1.45 5.02 -1.25 -4.95 118.16 115.10 1irj n LYS 25 Ca 0.26 0.06 -0.16 0.00 -2.02 0.00 0.00 58.31 56.45 1irj n LYS 25 Cb 1.02 -1.50 -0.12 0.00 -0.02 0.00 0.00 35.03 34.41 1irj n LYS 25 CO 0.00 0.00 0.00 -0.51 -0.52 0.00 0.00 177.40 176.37 1irj s LEU 26 N -5.90 2.30 0.00 -0.35 1.43 -1.26 -5.10 118.68 109.80 1irj s LEU 26 Ca -0.20 -0.64 0.00 0.00 -1.03 0.00 0.00 54.13 52.26 1irj s LEU 26 Cb 0.07 -0.35 0.00 0.00 0.03 0.00 0.00 46.19 45.94 1irj s LEU 26 CO 0.70 -0.16 0.00 0.61 0.23 0.00 0.00 176.35 177.73 1irj n GLY 27 N 1.19 0.94 3.68 -3.19 0.00 -1.26 -4.40 105.19 102.15 1irj n GLY 27 Ca -0.21 -0.30 -0.47 0.00 0.00 0.00 0.00 46.02 45.05 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 9.03 2.34 -0.18 1.61 -0.00 -1.26 -4.91 115.22 121.85 1irj n HIS 28 Ca 0.00 0.08 -0.05 0.00 -0.00 0.00 0.00 57.72 57.75 1irj n HIS 28 Cb 0.00 -2.63 0.04 0.00 -0.00 0.00 0.00 29.99 27.41 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 7.84 0.63 0.00 1.57 0.11 -1.77 -2.88 132.00 137.50 1irj h PRO 29 Ca -0.47 -0.04 0.00 0.00 0.11 0.00 0.00 66.00 65.60 1irj h PRO 29 Cb 1.26 -0.14 0.00 0.00 0.11 0.00 0.00 31.00 32.23 1irj h PRO 29 CO 0.92 0.42 0.00 -0.25 -0.21 0.00 0.00 178.00 178.88 1irj n ASP 30 N -4.77 0.00 -4.71 -2.05 8.00 -1.26 -3.31 116.55 108.45 1irj n ASP 30 Ca 0.04 -0.15 -0.24 0.00 0.71 0.00 0.00 54.79 55.15 1irj n ASP 30 Cb 0.07 -0.24 -0.07 0.00 -0.02 0.00 0.00 41.12 40.87 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 -2.47 2.74 -0.09 -3.53 -4.23 -1.09 -4.51 115.64 102.46 1irj s THR 31 Ca 0.23 -1.77 0.01 0.00 -1.18 0.00 0.00 61.69 58.98 1irj s THR 31 Cb 0.15 -2.93 0.02 0.00 1.34 0.00 0.00 72.50 71.08 1irj s THR 31 CO 0.32 -0.14 -0.10 -0.22 -0.54 0.00 0.00 174.62 173.94 1irj s LEU 32 N -3.83 1.44 0.00 4.79 2.96 0.32 -4.47 118.68 119.89 1irj s LEU 32 Ca 0.38 -0.32 0.00 0.00 -0.22 0.00 0.00 54.13 53.97 1irj s LEU 32 Cb -0.00 -0.87 0.00 0.00 0.50 0.00 0.00 46.19 45.82 1irj s LEU 32 CO 0.22 -0.04 0.00 -0.46 -1.32 0.00 0.00 176.35 174.74 1irj n ASN 33 N 4.41 0.00 0.07 3.68 0.23 -1.26 0.16 115.26 122.55 1irj n ASN 33 Ca -0.18 0.00 -0.23 0.00 -0.53 0.00 0.00 54.58 53.64 1irj n ASN 33 Cb 0.51 0.00 -0.15 0.00 -2.08 0.00 0.00 39.78 38.06 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 0.40 -0.01 -3.83 4.15 -1.99 -3.08 115.11 110.74 1irj h GLN 34 Ca 0.00 -0.68 -0.02 0.00 0.77 0.00 0.00 58.65 58.73 1irj h GLN 34 Cb 0.00 0.25 0.00 0.00 0.21 0.00 0.00 27.48 27.94 1irj h GLN 34 CO 0.00 1.32 -0.06 0.78 -1.93 0.00 0.00 178.83 178.95 1irj h GLY 35 N 0.53 0.07 0.87 2.39 0.00 -1.98 -0.65 103.07 104.30 1irj h GLY 35 Ca -0.33 -0.10 0.09 0.00 0.00 0.00 0.00 47.33 46.99 1irj h GLY 35 CO 0.18 0.09 0.52 0.83 0.00 0.00 0.00 176.54 178.15 1irj h GLU 36 N -0.55 0.73 0.07 4.80 5.08 -1.85 0.40 114.58 123.25 1irj h GLU 36 Ca -0.00 -0.04 -0.00 0.00 -1.00 0.00 0.00 59.36 58.31 1irj h GLU 36 Cb 0.71 -0.16 0.00 0.00 0.50 0.00 0.00 28.75 29.79 1irj h GLU 36 CO 0.01 0.48 -0.03 0.35 -1.00 0.00 0.00 179.01 178.82 1irj h PHE 37 N 0.75 -0.09 -0.35 4.33 3.57 -1.50 -2.64 116.94 121.01 1irj h PHE 37 Ca 0.36 -0.00 -0.02 0.00 3.53 0.00 0.00 57.97 61.84 1irj h PHE 37 Cb 0.41 0.03 -0.02 0.00 2.79 0.00 0.00 35.95 39.16 1irj h PHE 37 CO -0.00 0.36 0.15 -0.22 -2.23 0.00 0.00 178.31 176.37 1irj h LYS 38 N -0.57 0.49 -0.20 1.11 3.11 -0.56 -0.43 116.57 119.52 1irj h LYS 38 Ca -0.01 -0.06 -0.03 0.00 -2.81 0.00 0.00 60.65 57.75 1irj h LYS 38 Cb 0.48 -0.10 -0.01 0.00 -1.00 0.00 0.00 32.23 31.61 1irj h LYS 38 CO 0.02 0.40 0.01 1.49 -2.81 0.00 0.00 179.45 178.56 1irj h GLU 39 N 0.49 0.29 0.15 1.90 4.81 -0.15 0.54 114.58 122.61 1irj h GLU 39 Ca 0.12 -0.04 -0.29 0.00 -0.13 0.00 0.00 59.36 59.02 1irj h GLU 39 Cb 0.09 -0.05 0.02 0.00 0.63 0.00 0.00 28.75 29.43 1irj h GLU 39 CO -0.01 0.31 -1.28 1.25 -0.73 0.00 0.00 179.01 178.55 1irj h LEU 40 N 0.29 0.62 0.57 1.64 6.46 -0.81 -1.50 115.31 122.58 1irj h LEU 40 Ca 0.07 -0.63 -0.03 0.00 -0.12 0.00 0.00 57.88 57.17 1irj h LEU 40 Cb 0.18 -0.20 0.01 0.00 -0.73 0.00 0.00 40.66 39.92 1irj h LEU 40 CO 0.00 1.48 -0.27 0.58 -0.62 0.00 0.00 178.44 179.60 1irj h VAL 41 N 0.14 0.39 0.79 1.05 2.07 -0.29 -2.88 116.25 117.52 1irj h VAL 41 Ca -0.17 -0.20 -0.04 0.00 0.82 0.00 0.00 66.70 67.11 1irj h VAL 41 Cb 1.98 0.47 0.01 0.00 -1.52 0.00 0.00 31.29 32.22 1irj h VAL 41 CO 0.23 0.03 -0.41 -0.09 0.02 0.00 0.00 177.57 177.35 1irj h ARG 42 N -0.90 -1.06 0.00 1.57 2.43 -0.05 -2.62 114.38 113.75 1irj h ARG 42 Ca -0.08 0.07 0.00 0.00 -0.81 0.00 0.00 59.98 59.16 1irj h ARG 42 Cb 0.64 0.24 0.00 0.00 -0.42 0.00 0.00 29.97 30.43 1irj h ARG 42 CO 0.13 -0.71 0.00 1.17 -1.51 0.00 0.00 179.97 179.05 1irj n LYS 43 N -5.03 0.00 -0.03 0.20 0.00 -0.56 -4.38 118.16 108.36 1irj n LYS 43 Ca -0.14 0.51 -0.00 0.00 0.00 0.00 0.00 58.31 58.68 1irj n LYS 43 Cb 0.44 -1.14 -0.00 0.00 0.00 0.00 0.00 35.03 34.33 1irj n LYS 43 CO 0.00 0.00 0.00 -0.44 0.00 0.00 0.00 177.40 176.96 1irj h ASP 44 N 0.00 0.00 -0.17 3.14 3.32 -1.67 -3.42 116.42 117.63 1irj h ASP 44 Ca 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 57.03 56.98 1irj h ASP 44 Cb 0.00 0.00 -0.01 0.00 0.22 0.00 0.00 39.33 39.54 1irj h ASP 44 CO 0.00 0.27 0.24 -0.76 -1.72 0.00 0.00 179.24 177.27 1irj s LEU 45 N -6.38 2.46 -0.01 1.55 1.43 -0.99 -4.48 118.68 112.26 1irj s LEU 45 Ca -0.01 -1.13 0.09 0.00 -1.03 0.00 0.00 54.13 52.05 1irj s LEU 45 Cb 0.00 -2.60 -0.11 0.00 0.03 0.00 0.00 46.19 43.51 1irj s LEU 45 CO 0.01 -4.52 0.28 0.00 0.23 0.00 0.00 176.35 172.35 1irj n GLN 46 N 8.17 2.28 -0.08 1.70 6.02 -1.26 -3.85 117.38 130.36 1irj n GLN 46 Ca 0.42 -0.04 -0.10 0.00 -0.01 0.00 0.00 57.00 57.27 1irj n GLN 46 Cb 0.47 -1.05 -0.09 0.00 1.02 0.00 0.00 30.24 30.59 1irj n GLN 46 CO 0.00 0.00 0.00 0.09 -1.01 0.00 0.00 177.06 176.14 1irj n ASN 47 N -1.49 2.16 0.07 1.08 4.13 -1.26 -3.11 115.26 116.83 1irj n ASN 47 Ca 0.00 -0.05 -0.06 0.00 1.68 0.00 0.00 54.58 56.15 1irj n ASN 47 Cb 0.18 0.21 -0.10 0.00 -1.54 0.00 0.00 39.78 38.53 1irj n ASN 47 CO 0.00 0.00 0.00 -0.26 0.28 0.00 0.00 177.26 177.28 1irj h PHE 48 N 0.00 0.00 -0.68 3.10 0.05 -1.91 -3.32 116.94 114.18 1irj h PHE 48 Ca -0.39 0.00 -0.45 0.00 3.82 0.00 0.00 57.97 60.95 1irj h PHE 48 Cb 1.72 0.00 -0.42 0.00 2.00 0.00 0.00 35.95 39.25 1irj h PHE 48 CO 0.01 0.95 -0.92 1.28 -0.18 0.00 0.00 178.31 179.45 1irj n LEU 49 N -3.36 3.82 0.00 1.54 4.77 -1.25 -4.93 117.00 117.59 1irj n LEU 49 Ca 0.00 -4.21 0.00 0.00 -0.03 0.00 0.00 56.01 51.77 1irj n LEU 49 Cb 0.91 -0.08 0.00 0.00 -2.33 0.00 0.00 43.42 41.93 1irj n LEU 49 CO 0.46 1.77 0.29 2.29 -1.33 0.00 0.00 177.39 180.87 1irj n LYS 50 N -0.66 0.00 -0.45 3.23 -0.00 -1.18 -2.13 118.16 116.96 1irj n LYS 50 Ca 0.32 0.25 -0.02 0.00 -0.00 0.00 0.00 58.31 58.85 1irj n LYS 50 Cb 0.90 -1.14 -0.03 0.00 -0.00 0.00 0.00 35.03 34.77 1irj n LYS 50 CO 0.00 0.00 0.00 0.36 0.00 0.00 0.00 177.40 177.76 1irj n LYS 51 N -1.24 0.91 0.00 -1.58 2.85 -1.26 -2.15 118.16 115.68 1irj n LYS 51 Ca 0.00 -0.18 0.00 0.00 -1.05 0.00 0.00 58.31 57.08 1irj n LYS 51 Cb 0.00 -1.32 0.00 0.00 -0.65 0.00 0.00 35.03 33.06 1irj n LYS 51 CO 0.00 0.00 0.00 -0.85 -0.05 0.00 0.00 177.40 176.50 1irj n GLU 52 N 1.88 0.00 -0.00 -1.58 0.28 -1.24 -4.87 120.64 115.11 1irj n GLU 52 Ca 0.08 0.00 0.05 0.00 -0.16 0.00 0.00 57.16 57.13 1irj n GLU 52 Cb 0.44 0.00 -0.08 0.00 1.43 0.00 0.00 31.44 33.23 1irj n GLU 52 CO 0.00 0.00 0.00 -1.71 -0.16 0.00 0.00 177.13 175.26 1irj n ASN 53 N 0.00 2.05 0.19 -1.84 4.05 -0.91 -4.01 115.26 114.80 1irj n ASN 53 Ca 0.00 -0.17 0.07 0.00 0.45 0.00 0.00 54.58 54.93 1irj n ASN 53 Cb 0.35 1.38 0.57 0.00 1.23 0.00 0.00 39.78 43.31 1irj n ASN 53 CO 0.00 0.00 0.00 0.11 -3.05 0.00 0.00 177.26 174.32 1irj h LYS 54 N 0.00 0.13 -4.39 1.20 1.57 -1.83 -3.33 116.57 109.93 1irj h LYS 54 Ca 0.00 -0.01 -0.70 0.00 -1.87 0.00 0.00 60.65 58.07 1irj h LYS 54 Cb 0.44 -0.03 -0.33 0.00 0.08 0.00 0.00 32.23 32.39 1irj h LYS 54 CO 0.00 0.10 -0.50 -0.80 -0.57 0.00 0.00 179.45 177.69 1irj s ASN 55 N -6.97 5.38 0.64 0.86 0.02 -1.26 -4.93 114.94 108.68 1irj s ASN 55 Ca -0.06 -2.05 0.34 0.00 -1.02 0.00 0.00 52.86 50.08 1irj s ASN 55 Cb 0.17 -1.88 1.86 0.00 0.02 0.00 0.00 41.25 41.42 1irj s ASN 55 CO 0.69 -0.58 2.09 1.05 0.02 0.00 0.00 177.10 180.37 1irj h GLU 56 N 8.10 0.00 0.00 -0.60 4.11 -1.87 0.53 114.58 124.86 1irj h GLU 56 Ca -0.14 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.29 1irj h GLU 56 Cb 1.05 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.30 1irj h GLU 56 CO 0.74 0.00 0.00 0.87 0.07 0.00 0.00 179.01 180.69 1irj h LYS 57 N 0.00 0.00 0.06 1.06 1.79 -1.92 -2.68 116.57 114.88 1irj h LYS 57 Ca 0.03 0.00 -0.26 0.00 -2.18 0.00 0.00 60.65 58.24 1irj h LYS 57 Cb 0.46 0.00 -0.02 0.00 -1.58 0.00 0.00 32.23 31.09 1irj h LYS 57 CO -0.00 0.00 -1.30 0.28 -1.08 0.00 0.00 179.45 177.35 1irj h VAL 58 N 0.00 1.39 0.00 0.50 2.07 -0.19 -3.29 116.25 116.73 1irj h VAL 58 Ca 0.00 -3.07 0.00 0.00 0.82 0.00 0.00 66.70 64.45 1irj h VAL 58 Cb 0.66 2.78 0.00 0.00 -1.52 0.00 0.00 31.29 33.21 1irj h VAL 58 CO 0.00 0.84 0.00 0.40 0.02 0.00 0.00 177.57 178.83 1irj h ILE 59 N 0.03 0.00 -0.35 4.57 1.08 -1.45 -3.20 117.51 118.20 1irj h ILE 59 Ca -0.14 -0.83 -0.15 0.00 -0.39 0.00 0.00 64.86 63.35 1irj h ILE 59 Cb 1.92 1.82 -0.01 0.00 -3.07 0.00 0.00 36.82 37.49 1irj h ILE 59 CO 0.15 0.00 -0.36 -0.33 -0.69 0.00 0.00 178.15 176.92 1irj h GLU 60 N 0.00 0.86 -0.00 2.37 5.08 -1.55 1.00 114.58 122.34 1irj h GLU 60 Ca 0.00 -0.46 -0.11 0.00 -1.00 0.00 0.00 59.36 57.79 1irj h GLU 60 Cb 0.90 0.02 -0.02 0.00 0.50 0.00 0.00 28.75 30.15 1irj h GLU 60 CO 0.00 1.10 -0.53 0.45 -1.00 0.00 0.00 179.01 179.03 1irj h HIS 61 N 0.66 0.01 -0.24 4.33 3.86 -1.67 0.45 115.15 122.55 1irj h HIS 61 Ca 0.06 -0.00 -0.16 0.00 -1.16 0.00 0.00 60.37 59.10 1irj h HIS 61 Cb 0.95 -0.00 -0.01 0.00 1.06 0.00 0.00 27.41 29.41 1irj h HIS 61 CO 0.07 0.54 -0.51 0.82 0.86 0.00 0.00 177.93 179.71 1irj h ILE 62 N 0.00 1.30 0.20 2.45 2.04 -1.51 0.49 117.51 122.48 1irj h ILE 62 Ca -0.01 -1.72 -0.01 0.00 1.00 0.00 0.00 64.86 64.13 1irj h ILE 62 Cb 0.95 1.66 0.00 0.00 -0.74 0.00 0.00 36.82 38.69 1irj h ILE 62 CO 0.07 0.55 -0.10 -0.03 0.00 0.00 0.00 178.15 178.64 1irj h MET 63 N 0.52 -0.26 -0.13 2.37 1.85 0.13 0.53 114.93 119.93 1irj h MET 63 Ca 0.02 0.02 0.00 0.00 -0.61 0.00 0.00 59.70 59.13 1irj h MET 63 Cb 1.06 0.06 -0.01 0.00 0.43 0.00 0.00 31.60 33.14 1irj h MET 63 CO 0.10 -0.04 0.09 0.93 -0.40 0.00 0.00 176.91 177.59 1irj h GLU 64 N -0.46 0.17 -0.67 0.39 5.08 -0.06 -2.35 114.58 116.68 1irj h GLU 64 Ca -0.03 -0.01 0.14 0.00 -1.00 0.00 0.00 59.36 58.46 1irj h GLU 64 Cb 0.35 -0.04 -0.10 0.00 0.50 0.00 0.00 28.75 29.45 1irj h GLU 64 CO 0.05 0.12 0.11 0.22 -1.00 0.00 0.00 179.01 178.51 1irj h ASP 65 N 0.17 -0.08 0.96 1.42 3.58 0.11 0.17 116.42 122.75 1irj h ASP 65 Ca 0.05 0.14 0.00 0.00 0.42 0.00 0.00 57.03 57.64 1irj h ASP 65 Cb -0.01 0.21 0.00 0.00 1.72 0.00 0.00 39.33 41.25 1irj h ASP 65 CO -0.01 -0.05 0.00 -0.07 -2.88 0.00 0.00 179.24 176.23 1irj h LEU 66 N 0.22 0.00 -8.60 2.28 3.38 -0.48 -3.41 115.31 108.71 1irj h LEU 66 Ca 0.37 0.00 -0.65 0.00 0.09 0.00 0.00 57.88 57.69 1irj h LEU 66 Cb 0.60 0.00 -0.15 0.00 0.09 0.00 0.00 40.66 41.20 1irj h LEU 66 CO -0.50 0.00 0.17 -0.62 0.09 0.00 0.00 178.44 177.58 1irj s ASP 67 N -4.91 6.34 -0.15 -0.43 3.68 0.05 -4.75 116.67 116.50 1irj s ASP 67 Ca 0.04 -0.30 -0.16 0.00 2.13 0.00 0.00 52.55 54.26 1irj s ASP 67 Cb 0.09 -2.33 -0.13 0.00 -1.45 0.00 0.00 42.92 39.10 1irj s ASP 67 CO 0.48 -0.81 0.25 0.71 0.13 0.00 0.00 175.17 175.93 1irj h THR 68 N 5.90 0.78 0.00 1.71 1.35 -1.81 -3.35 112.91 117.49 1irj h THR 68 Ca -0.25 -1.71 0.00 0.00 -0.55 0.00 0.00 66.41 63.90 1irj h THR 68 Cb 1.09 1.59 0.00 0.00 -1.73 0.00 0.00 68.15 69.11 1irj h THR 68 CO 0.91 0.26 0.00 -0.46 -0.25 0.00 0.00 175.52 175.98 1irj n ASN 69 N -4.61 0.03 -2.82 5.36 0.23 -1.26 -4.91 115.26 107.29 1irj n ASN 69 Ca -0.13 0.51 -0.05 0.00 -0.53 0.00 0.00 54.58 54.39 1irj n ASN 69 Cb 0.37 -0.52 0.01 0.00 -2.08 0.00 0.00 39.78 37.56 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 -1.52 -3.20 -1.94 -2.53 0.00 -1.26 -4.98 120.51 105.09 1irj n ALA 70 Ca 0.01 0.81 0.00 0.00 0.00 0.00 0.00 53.44 54.26 1irj n ALA 70 Cb 0.06 -2.35 0.00 0.00 0.00 0.00 0.00 19.45 17.16 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 0.23 0.00 -3.86 0.00 5.75 -1.26 -5.01 116.55 112.39 1irj n ASP 71 Ca 0.05 -1.43 -0.32 0.00 -0.01 0.00 0.00 54.79 53.08 1irj n ASP 71 Cb 0.25 -0.09 0.01 0.00 -1.03 0.00 0.00 41.12 40.27 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 0.00 -1.68 -3.52 0.11 5.02 -1.26 -4.96 118.16 111.87 1irj n LYS 72 Ca 0.00 0.36 -0.13 0.00 -2.02 0.00 0.00 58.31 56.52 1irj n LYS 72 Cb 0.59 -3.94 -0.04 0.00 -0.02 0.00 0.00 35.03 31.61 1irj n LYS 72 CO 0.00 0.00 0.00 -1.14 -0.52 0.00 0.00 177.40 175.74 1irj s GLN 73 N -6.48 0.89 -0.20 1.97 2.00 -1.26 -4.77 119.66 111.81 1irj s GLN 73 Ca 0.31 0.02 0.01 0.00 -2.00 0.00 0.00 55.36 53.71 1irj s GLN 73 Cb -0.13 0.42 0.04 0.00 0.80 0.00 0.00 33.01 34.14 1irj s GLN 73 CO 0.90 -0.32 -0.13 -0.51 -0.50 0.00 0.00 175.29 174.73 1irj s LEU 74 N -1.61 2.44 0.69 3.68 1.43 0.42 -4.71 118.68 121.02 1irj s LEU 74 Ca -0.03 -0.90 -0.07 0.00 -1.03 0.00 0.00 54.13 52.09 1irj s LEU 74 Cb -0.00 -1.35 0.05 0.00 0.03 0.00 0.00 46.19 44.91 1irj s LEU 74 CO 0.01 -0.11 1.01 -0.94 0.23 0.00 0.00 176.35 176.54 1irj s SER 75 N 1.32 4.96 0.10 2.29 1.04 -1.26 -0.52 113.70 121.63 1irj s SER 75 Ca -0.01 0.54 -0.23 0.00 0.48 0.00 0.00 55.95 56.74 1irj s SER 75 Cb -0.16 -1.25 -0.11 0.00 0.10 0.00 0.00 66.02 64.60 1irj s SER 75 CO -0.09 -1.51 1.72 0.15 0.98 0.00 0.00 173.24 174.49 1irj h PHE 76 N -0.55 -0.10 -0.98 5.02 3.57 -1.99 0.23 116.94 122.14 1irj h PHE 76 Ca -0.45 0.01 0.25 0.00 3.53 0.00 0.00 57.97 61.31 1irj h PHE 76 Cb 1.30 0.05 -0.07 0.00 2.79 0.00 0.00 35.95 40.03 1irj h PHE 76 CO 0.36 -0.07 0.66 0.93 -2.23 0.00 0.00 178.31 177.97 1irj h GLU 77 N -0.06 0.28 0.18 1.11 5.08 -1.98 0.22 114.58 119.42 1irj h GLU 77 Ca 0.03 -0.02 -0.31 0.00 -1.00 0.00 0.00 59.36 58.07 1irj h GLU 77 Cb 0.10 -0.06 0.02 0.00 0.50 0.00 0.00 28.75 29.31 1irj h GLU 77 CO -0.07 0.18 -1.38 0.93 -1.00 0.00 0.00 179.01 177.68 1irj h GLU 78 N 0.28 0.39 0.57 2.33 5.08 -1.65 -3.39 114.58 118.19 1irj h GLU 78 Ca 0.52 -0.67 -0.03 0.00 -1.00 0.00 0.00 59.36 58.18 1irj h GLU 78 Cb 1.51 0.25 0.01 0.00 0.50 0.00 0.00 28.75 31.01 1irj h GLU 78 CO -0.17 1.31 -0.27 0.35 -1.00 0.00 0.00 179.01 179.23 1irj h PHE 79 N 0.11 -0.71 -1.53 4.33 3.57 0.15 -3.24 116.94 119.61 1irj h PHE 79 Ca -0.20 -0.02 0.49 0.00 3.53 0.00 0.00 57.97 61.77 1irj h PHE 79 Cb 2.06 0.24 -0.11 0.00 2.79 0.00 0.00 35.95 40.93 1irj h PHE 79 CO 0.09 -0.44 1.03 -0.84 -2.23 0.00 0.00 178.31 175.92 1irj h ILE 80 N -0.81 0.07 0.00 1.41 3.07 -1.55 0.30 117.51 120.00 1irj h ILE 80 Ca -0.08 -0.01 0.00 0.00 1.55 0.00 0.00 64.86 66.32 1irj h ILE 80 Cb 0.59 0.03 0.00 0.00 -0.27 0.00 0.00 36.82 37.17 1irj h ILE 80 CO 0.13 0.01 0.19 -0.03 -1.05 0.00 0.00 178.15 177.39 1irj h MET 81 N 0.03 0.00 -0.87 0.16 4.05 -1.74 -1.85 114.93 114.71 1irj h MET 81 Ca 0.86 0.00 0.16 0.00 -0.28 0.00 0.00 59.70 60.44 1irj h MET 81 Cb 3.00 0.00 -0.07 0.00 -0.80 0.00 0.00 31.60 33.73 1irj h MET 81 CO -0.30 0.00 0.57 1.25 0.23 0.00 0.00 176.91 178.66 1irj h LEU 82 N 0.00 0.56 -2.73 3.39 5.85 -0.58 -1.10 115.31 120.69 1irj h LEU 82 Ca 0.00 0.04 0.00 0.00 0.84 0.00 0.00 57.88 58.76 1irj h LEU 82 Cb 0.38 -0.07 -0.00 0.00 0.37 0.00 0.00 40.66 41.34 1irj h LEU 82 CO 0.00 0.27 0.04 0.24 -0.34 0.00 0.00 178.44 178.65 1irj h MET 83 N 0.58 0.00 -0.54 1.25 2.86 -1.56 -3.06 114.93 114.46 1irj h MET 83 Ca 0.44 0.00 0.10 0.00 -2.06 0.00 0.00 59.70 58.18 1irj h MET 83 Cb 0.85 0.00 -0.08 0.00 0.06 0.00 0.00 31.60 32.43 1irj h MET 83 CO -0.19 0.00 0.08 0.00 1.06 0.00 0.00 176.91 177.86 1irj h ALA 84 N 1.93 0.59 0.05 6.32 0.00 -1.42 -3.09 119.26 123.65 1irj h ALA 84 Ca 0.01 0.13 0.00 0.00 0.00 0.00 0.00 54.91 55.05 1irj h ALA 84 Cb 0.09 0.18 -0.02 0.00 0.00 0.00 0.00 17.79 18.04 1irj h ALA 84 CO -0.00 -0.33 -0.21 0.00 0.00 0.00 0.00 179.25 178.71 1irj h ARG 85 N 0.21 -0.29 0.00 0.00 3.08 -1.75 -3.54 114.38 112.09 1irj h ARG 85 Ca 0.28 0.02 0.00 0.00 0.07 0.00 0.00 59.98 60.35 1irj h ARG 85 Cb 0.40 0.07 0.00 0.00 0.08 0.00 0.00 29.97 30.51 1irj h ARG 85 CO -0.38 -0.20 0.00 1.28 -1.07 0.00 0.00 179.97 179.60