#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 3.01 -1.57 0.00 4.81 -1.26 -5.07 118.16 118.08 1irj n LYS 4 Ca 0.00 -4.75 -0.48 0.00 -0.87 0.00 0.00 58.31 52.22 1irj n LYS 4 Cb 0.00 -2.27 -0.03 0.00 0.02 0.00 0.00 35.03 32.74 1irj n LYS 4 CO 0.00 0.00 0.00 -1.33 1.17 0.00 0.00 177.40 177.24 1irj n MET 5 N 0.42 1.13 -1.42 1.64 2.81 -1.26 -4.94 117.12 115.51 1irj n MET 5 Ca 0.31 0.40 -0.29 0.00 -1.81 0.00 0.00 57.70 56.31 1irj n MET 5 Cb 0.39 -1.84 0.15 0.00 -0.71 0.00 0.00 33.22 31.21 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 -0.20 3.22 0.41 7.83 1.04 -1.26 -4.85 113.70 119.89 1irj s SER 6 Ca 0.69 1.03 0.10 0.00 0.48 0.00 0.00 55.95 58.26 1irj s SER 6 Cb -0.82 -1.64 0.85 0.00 0.10 0.00 0.00 66.02 64.51 1irj s SER 6 CO 0.54 -2.74 1.96 -0.61 0.98 0.00 0.00 173.24 173.37 1irj h GLN 7 N -1.63 0.22 -0.20 4.02 4.15 -2.00 -2.26 115.11 117.42 1irj h GLN 7 Ca -0.52 -0.04 -0.05 0.00 0.77 0.00 0.00 58.65 58.80 1irj h GLN 7 Cb 1.33 -0.03 -0.01 0.00 0.21 0.00 0.00 27.48 28.98 1irj h GLN 7 CO 0.61 0.32 -0.09 1.25 -1.93 0.00 0.00 178.83 178.99 1irj h LEU 8 N 0.22 0.42 -1.24 -2.39 5.85 -2.00 -1.90 115.31 114.27 1irj h LEU 8 Ca 0.05 -0.40 -0.03 0.00 0.84 0.00 0.00 57.88 58.33 1irj h LEU 8 Cb 0.29 -0.12 -0.02 0.00 0.37 0.00 0.00 40.66 41.19 1irj h LEU 8 CO 0.02 0.73 0.16 -0.33 -0.34 0.00 0.00 178.44 178.67 1irj h GLU 9 N 0.10 0.69 -0.34 1.25 5.08 -1.85 -1.57 114.58 117.94 1irj h GLU 9 Ca 0.04 -0.11 -0.04 0.00 -1.00 0.00 0.00 59.36 58.25 1irj h GLU 9 Cb 0.57 -0.12 -0.01 0.00 0.50 0.00 0.00 28.75 29.68 1irj h GLU 9 CO 0.03 0.59 0.04 0.00 -1.00 0.00 0.00 179.01 178.67 1irj h ARG 10 N 0.68 0.57 -0.27 2.33 2.47 -1.32 -0.96 114.38 117.87 1irj h ARG 10 Ca 0.16 -0.16 0.04 0.00 -1.26 0.00 0.00 59.98 58.76 1irj h ARG 10 Cb 0.19 -0.06 -0.03 0.00 -1.65 0.00 0.00 29.97 28.41 1irj h ARG 10 CO -0.01 0.66 0.06 -0.91 0.56 0.00 0.00 179.97 180.33 1irj h ASN 11 N 0.40 0.02 -0.72 7.04 -0.26 -0.91 -0.58 115.58 120.57 1irj h ASN 11 Ca 0.10 0.04 -0.02 0.00 -0.56 0.00 0.00 56.30 55.87 1irj h ASN 11 Cb 0.38 0.05 -0.03 0.00 -1.06 0.00 0.00 38.32 37.65 1irj h ASN 11 CO 0.01 0.05 0.39 0.40 -1.06 0.00 0.00 177.43 177.21 1irj h ILE 12 N 0.16 1.22 -0.47 2.81 2.04 -1.17 -0.91 117.51 121.20 1irj h ILE 12 Ca 0.12 -0.57 0.02 0.00 1.00 0.00 0.00 64.86 65.44 1irj h ILE 12 Cb 0.12 0.28 -0.03 0.00 -0.74 0.00 0.00 36.82 36.45 1irj h ILE 12 CO -0.16 0.25 0.27 -0.08 0.00 0.00 0.00 178.15 178.43 1irj h GLU 13 N 1.00 0.52 -0.91 2.37 4.81 -0.69 -0.60 114.58 121.08 1irj h GLU 13 Ca 0.25 -0.03 -0.02 0.00 -0.13 0.00 0.00 59.36 59.44 1irj h GLU 13 Cb 0.05 -0.12 -0.04 0.00 0.63 0.00 0.00 28.75 29.27 1irj h GLU 13 CO -0.04 0.35 0.51 1.15 -0.73 0.00 0.00 179.01 180.24 1irj h THR 14 N 0.54 1.26 -0.12 0.32 2.02 -0.65 0.11 112.91 116.39 1irj h THR 14 Ca 0.19 -0.63 -0.15 0.00 0.77 0.00 0.00 66.41 66.59 1irj h THR 14 Cb 0.04 0.02 -0.01 0.00 -1.74 0.00 0.00 68.15 66.46 1irj h THR 14 CO -0.10 0.29 -0.58 0.40 0.37 0.00 0.00 175.52 175.90 1irj h ILE 15 N 1.27 1.35 -0.19 3.11 2.04 -0.64 -1.45 117.51 123.00 1irj h ILE 15 Ca 0.32 -1.89 -0.15 0.00 1.00 0.00 0.00 64.86 64.14 1irj h ILE 15 Cb 0.01 1.90 0.00 0.00 -0.74 0.00 0.00 36.82 37.99 1irj h ILE 15 CO -0.05 0.57 -0.47 0.40 0.00 0.00 0.00 178.15 178.60 1irj h ILE 16 N 0.28 1.32 -0.60 -0.67 2.04 -0.67 -2.65 117.51 116.57 1irj h ILE 16 Ca -0.00 -1.70 -0.07 0.00 1.00 0.00 0.00 64.86 64.09 1irj h ILE 16 Cb 1.10 1.89 -0.02 0.00 -0.74 0.00 0.00 36.82 39.04 1irj h ILE 16 CO 0.10 0.53 0.12 0.78 0.00 0.00 0.00 178.15 179.68 1irj h ASN 17 N 0.35 0.94 -0.25 1.72 2.35 -0.75 -2.02 115.58 117.93 1irj h ASN 17 Ca -0.00 -0.25 -0.02 0.00 -0.55 0.00 0.00 56.30 55.48 1irj h ASN 17 Cb 1.08 -0.25 -0.01 0.00 0.05 0.00 0.00 38.32 39.19 1irj h ASN 17 CO 0.10 0.95 0.07 0.74 -1.65 0.00 0.00 177.43 177.64 1irj h THR 18 N 0.89 1.20 0.04 2.81 2.02 -1.31 0.54 112.91 119.10 1irj h THR 18 Ca 0.19 -0.64 0.03 0.00 0.77 0.00 0.00 66.41 66.76 1irj h THR 18 Cb 0.40 1.15 -0.05 0.00 -1.74 0.00 0.00 68.15 67.91 1irj h THR 18 CO 0.01 0.21 -0.30 0.15 0.37 0.00 0.00 175.52 175.95 1irj h PHE 19 N 0.23 -0.83 0.00 3.16 3.57 -1.37 -2.09 116.94 119.62 1irj h PHE 19 Ca 0.08 0.02 -0.02 0.00 3.53 0.00 0.00 57.97 61.58 1irj h PHE 19 Cb 0.25 0.36 -0.00 0.00 2.79 0.00 0.00 35.95 39.35 1irj h PHE 19 CO 0.01 -0.40 -0.10 0.45 -2.23 0.00 0.00 178.31 176.04 1irj h HIS 20 N -0.48 0.00 -0.79 0.41 3.86 -1.21 -0.13 115.15 116.81 1irj h HIS 20 Ca 0.05 0.00 -0.01 0.00 -1.16 0.00 0.00 60.37 59.25 1irj h HIS 20 Cb 0.54 0.00 -0.04 0.00 1.06 0.00 0.00 27.41 28.98 1irj h HIS 20 CO -0.31 0.10 0.46 0.37 0.86 0.00 0.00 177.93 179.41 1irj h GLN 21 N 0.00 1.08 0.01 2.45 4.15 -0.18 -2.94 115.11 119.68 1irj h GLN 21 Ca -0.00 -0.11 -0.29 0.00 0.77 0.00 0.00 58.65 59.02 1irj h GLN 21 Cb 0.23 -0.22 -0.05 0.00 0.21 0.00 0.00 27.48 27.65 1irj h GLN 21 CO 0.01 0.78 -1.66 1.88 -1.93 0.00 0.00 178.83 177.91 1irj h TYR 22 N 1.09 0.03 0.00 3.99 -1.99 -1.10 -3.38 116.97 115.61 1irj h TYR 22 Ca 0.28 -0.02 0.00 0.00 2.00 0.00 0.00 58.73 60.99 1irj h TYR 22 Cb -0.02 -0.00 0.00 0.00 2.00 0.00 0.00 36.73 38.71 1irj h TYR 22 CO -0.00 1.04 0.00 0.66 -0.00 0.00 0.00 178.16 179.86 1irj h SER 23 N 0.00 0.00 0.67 3.88 4.64 -1.02 -2.96 113.55 118.77 1irj h SER 23 Ca -0.27 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.05 1irj h SER 23 Cb 2.00 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 64.09 1irj h SER 23 CO 0.08 0.00 -0.43 1.33 -0.87 0.00 0.00 176.83 176.95 1irj n VAL 24 N -2.57 0.07 -0.01 0.95 0.24 -1.12 -3.97 118.33 111.93 1irj n VAL 24 Ca 0.02 -0.05 -0.03 0.00 -2.04 0.00 0.00 64.34 62.24 1irj n VAL 24 Cb 0.31 0.04 0.22 0.00 -1.47 0.00 0.00 33.84 32.94 1irj n VAL 24 CO 0.00 0.00 0.00 0.11 -2.14 0.00 0.00 176.83 174.80 1irj h LYS 25 N 0.00 0.55 -4.10 7.34 1.57 -1.73 -3.45 116.57 116.75 1irj h LYS 25 Ca 0.00 -0.17 -0.15 0.00 -1.87 0.00 0.00 60.65 58.46 1irj h LYS 25 Cb 0.55 -0.05 -0.18 0.00 0.08 0.00 0.00 32.23 32.62 1irj h LYS 25 CO 0.00 0.68 -0.69 -0.51 -0.57 0.00 0.00 179.45 178.36 1irj s LEU 26 N -8.87 2.36 0.00 2.94 1.43 -1.26 -5.11 118.68 110.17 1irj s LEU 26 Ca -0.08 -0.74 0.00 0.00 -1.03 0.00 0.00 54.13 52.29 1irj s LEU 26 Cb 0.14 0.15 0.00 0.00 0.03 0.00 0.00 46.19 46.51 1irj s LEU 26 CO 0.79 -0.44 0.00 0.61 0.23 0.00 0.00 176.35 177.53 1irj n GLY 27 N 0.89 1.82 3.71 -3.19 0.00 -1.26 -4.44 105.19 102.73 1irj n GLY 27 Ca -0.19 -0.18 -0.42 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 2.74 0.22 1.61 -0.00 -1.26 -4.90 115.22 127.63 1irj n HIS 28 Ca 0.00 0.01 0.07 0.00 -0.00 0.00 0.00 57.72 57.80 1irj n HIS 28 Cb 0.00 -2.68 0.50 0.00 -0.00 0.00 0.00 29.99 27.80 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 7.02 0.00 -0.00 1.57 0.11 -1.78 -3.20 132.00 135.72 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 0.96 0.26 -0.31 -0.25 -0.21 0.00 0.00 178.00 178.44 1irj n ASP 30 N -3.93 0.36 -4.29 -2.05 8.00 -1.26 -3.53 116.55 109.86 1irj n ASP 30 Ca -0.02 -0.05 -0.16 0.00 0.71 0.00 0.00 54.79 55.27 1irj n ASP 30 Cb 0.33 -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 -2.95 1.33 -0.23 -3.53 -4.23 -1.21 -4.41 115.64 100.41 1irj s THR 31 Ca 0.13 -2.10 -0.11 0.00 -1.18 0.00 0.00 61.69 58.43 1irj s THR 31 Cb 0.18 -1.95 -0.05 0.00 1.34 0.00 0.00 72.50 72.02 1irj s THR 31 CO 0.63 -0.66 0.20 -0.76 -0.54 0.00 0.00 174.62 173.48 1irj s LEU 32 N -3.23 4.14 0.00 4.79 1.02 -0.38 -4.60 118.68 120.42 1irj s LEU 32 Ca 0.19 0.20 0.01 0.00 0.02 0.00 0.00 54.13 54.56 1irj s LEU 32 Cb 0.02 -2.18 0.12 0.00 0.02 0.00 0.00 46.19 44.18 1irj s LEU 32 CO 0.03 0.06 0.88 -0.46 0.02 0.00 0.00 176.35 176.87 1irj n ASN 33 N 4.21 1.34 -0.26 2.29 0.23 -1.26 -0.60 115.26 121.21 1irj n ASN 33 Ca -0.14 -2.09 0.02 0.00 -0.53 0.00 0.00 54.58 51.84 1irj n ASN 33 Cb 0.52 -0.55 0.15 0.00 -2.08 0.00 0.00 39.78 37.82 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 0.61 -0.54 -3.83 4.15 -2.00 -1.01 115.11 112.48 1irj h GLN 34 Ca -0.29 -0.04 -0.06 0.00 0.77 0.00 0.00 58.65 59.04 1irj h GLN 34 Cb 1.11 -0.14 -0.02 0.00 0.21 0.00 0.00 27.48 28.64 1irj h GLN 34 CO 0.33 0.40 0.13 0.78 -1.93 0.00 0.00 178.83 178.53 1irj h GLY 35 N 0.62 0.94 1.14 2.39 0.00 -1.97 -1.66 103.07 104.53 1irj h GLY 35 Ca 0.37 -0.60 -0.12 0.00 0.00 0.00 0.00 47.33 46.98 1irj h GLY 35 CO -0.28 0.56 -0.15 0.83 0.00 0.00 0.00 176.54 177.49 1irj h GLU 36 N 0.77 1.00 -0.41 4.80 5.08 -1.78 -2.62 114.58 121.42 1irj h GLU 36 Ca 0.17 -0.39 -0.03 0.00 -1.00 0.00 0.00 59.36 58.11 1irj h GLU 36 Cb 0.35 -0.05 -0.02 0.00 0.50 0.00 0.00 28.75 29.53 1irj h GLU 36 CO 0.00 1.07 0.14 0.35 -1.00 0.00 0.00 179.01 179.57 1irj h PHE 37 N 0.87 0.66 -1.00 4.33 3.57 -1.11 -1.09 116.94 123.18 1irj h PHE 37 Ca 0.13 -0.06 0.01 0.00 3.53 0.00 0.00 57.97 61.58 1irj h PHE 37 Cb 0.72 -0.19 -0.05 0.00 2.79 0.00 0.00 35.95 39.22 1irj h PHE 37 CO 0.05 0.60 0.66 0.87 -2.23 0.00 0.00 178.31 178.26 1irj h LYS 38 N 0.53 1.30 -0.28 1.11 1.57 -1.23 -0.77 116.57 118.80 1irj h LYS 38 Ca 0.13 -0.08 -0.05 0.00 -1.87 0.00 0.00 60.65 58.78 1irj h LYS 38 Cb 0.25 -0.29 -0.01 0.00 0.08 0.00 0.00 32.23 32.26 1irj h LYS 38 CO -0.01 0.86 -0.04 1.49 -0.57 0.00 0.00 179.45 181.18 1irj h GLU 39 N 1.34 0.51 -0.52 3.15 4.57 -1.26 0.12 114.58 122.49 1irj h GLU 39 Ca 0.37 -0.19 0.03 0.00 -1.18 0.00 0.00 59.36 58.39 1irj h GLU 39 Cb -0.14 -0.04 -0.04 0.00 -0.16 0.00 0.00 28.75 28.38 1irj h GLU 39 CO -0.09 0.70 0.30 1.25 -1.18 0.00 0.00 179.01 180.00 1irj h LEU 40 N 0.28 0.47 -0.39 1.64 6.46 -0.73 -0.82 115.31 122.22 1irj h LEU 40 Ca 0.07 0.01 -0.09 0.00 -0.12 0.00 0.00 57.88 57.75 1irj h LEU 40 Cb 0.50 -0.09 -0.01 0.00 -0.73 0.00 0.00 40.66 40.33 1irj h LEU 40 CO 0.02 0.33 -0.13 0.58 -0.62 0.00 0.00 178.44 178.63 1irj h VAL 41 N 0.59 1.28 -0.53 1.05 2.07 -1.04 0.31 116.25 119.97 1irj h VAL 41 Ca 0.21 -1.23 0.00 0.00 0.82 0.00 0.00 66.70 66.51 1irj h VAL 41 Cb 0.05 1.27 -0.03 0.00 -1.52 0.00 0.00 31.29 31.07 1irj h VAL 41 CO -0.11 0.41 0.35 -0.09 0.02 0.00 0.00 177.57 178.15 1irj h ARG 42 N 0.57 0.69 0.14 1.57 2.43 -0.47 -2.33 114.38 116.98 1irj h ARG 42 Ca 0.09 -0.04 -0.35 0.00 -0.81 0.00 0.00 59.98 58.87 1irj h ARG 42 Cb 0.66 -0.16 -0.01 0.00 -0.42 0.00 0.00 29.97 30.04 1irj h ARG 42 CO 0.04 0.46 -1.83 0.87 -1.51 0.00 0.00 179.97 178.00 1irj h LYS 43 N 0.71 0.30 -0.08 0.20 1.57 -1.12 -3.40 116.57 114.75 1irj h LYS 43 Ca 0.19 -0.51 0.00 0.00 -1.87 0.00 0.00 60.65 58.46 1irj h LYS 43 Cb -0.08 0.19 0.00 0.00 0.08 0.00 0.00 32.23 32.42 1irj h LYS 43 CO -0.04 1.20 0.00 -0.25 -0.57 0.00 0.00 179.45 179.79 1irj n ASP 44 N -3.50 2.03 -1.96 0.86 8.00 0.11 -4.50 116.55 117.59 1irj n ASP 44 Ca -0.26 -1.54 -0.07 0.00 0.71 0.00 0.00 54.79 53.63 1irj n ASP 44 Cb 1.06 -0.04 0.06 0.00 -0.02 0.00 0.00 41.12 42.18 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 0.52 2.94 0.25 0.64 4.77 -0.88 -4.84 117.00 120.40 1irj n LEU 45 Ca 0.07 -3.67 0.09 0.00 -0.03 0.00 0.00 56.01 52.47 1irj n LEU 45 Cb 0.28 -0.07 0.65 0.00 -2.33 0.00 0.00 43.42 41.95 1irj n LEU 45 CO 0.06 1.42 0.98 1.56 -1.33 0.00 0.00 177.39 180.08 1irj h GLN 46 N 1.95 0.00 0.00 3.23 7.50 -1.77 -0.52 115.11 125.49 1irj h GLN 46 Ca 0.06 0.00 -0.24 0.00 0.50 0.00 0.00 58.65 58.97 1irj h GLN 46 Cb 1.41 0.00 -0.04 0.00 0.05 0.00 0.00 27.48 28.91 1irj h GLN 46 CO 0.36 0.12 -1.54 0.09 -1.50 0.00 0.00 178.83 176.35 1irj n ASN 47 N -4.07 1.90 0.04 1.46 3.02 -1.26 -2.60 115.26 113.74 1irj n ASN 47 Ca -0.02 0.42 0.16 0.00 -0.03 0.00 0.00 54.58 55.11 1irj n ASN 47 Cb 0.20 -0.87 0.65 0.00 -0.61 0.00 0.00 39.78 39.16 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 0.07 -0.38 3.10 0.05 -1.92 -2.81 116.94 114.04 1irj h PHE 48 Ca -0.36 0.00 -0.29 0.00 3.82 0.00 0.00 57.97 61.14 1irj h PHE 48 Cb 1.24 -0.02 -0.33 0.00 2.00 0.00 0.00 35.95 38.84 1irj h PHE 48 CO -0.10 0.03 -0.88 1.28 -0.18 0.00 0.00 178.31 178.46 1irj n LEU 49 N -4.43 2.85 -0.02 1.54 4.77 -0.20 -4.92 117.00 116.59 1irj n LEU 49 Ca 0.07 -3.62 -0.09 0.00 -0.03 0.00 0.00 56.01 52.34 1irj n LEU 49 Cb 0.47 -0.09 -0.03 0.00 -2.33 0.00 0.00 43.42 41.44 1irj n LEU 49 CO 0.36 1.39 0.68 0.50 -1.33 0.00 0.00 177.39 178.98 1irj h LYS 50 N 1.86 -0.30 -0.39 3.23 3.64 -1.24 -0.91 116.57 122.46 1irj h LYS 50 Ca 0.05 0.02 -0.13 0.00 -1.27 0.00 0.00 60.65 59.32 1irj h LYS 50 Cb 1.41 0.07 -0.01 0.00 -0.41 0.00 0.00 32.23 33.29 1irj h LYS 50 CO 0.33 -0.20 -0.25 -0.22 -2.27 0.00 0.00 179.45 176.83 1irj h LYS 51 N -0.32 0.87 -0.75 1.90 3.64 -1.87 -3.09 116.57 116.95 1irj h LYS 51 Ca 0.12 -0.41 0.01 0.00 -1.27 0.00 0.00 60.65 59.10 1irj h LYS 51 Cb 0.50 -0.01 -0.04 0.00 -0.41 0.00 0.00 32.23 32.27 1irj h LYS 51 CO -0.36 1.05 0.50 0.93 -2.27 0.00 0.00 179.45 179.29 1irj h GLU 52 N 0.68 0.97 0.00 1.90 3.07 -1.89 -1.54 114.58 117.76 1irj h GLU 52 Ca 0.08 -0.06 0.00 0.00 -0.50 0.00 0.00 59.36 58.88 1irj h GLU 52 Cb 0.83 -0.22 0.00 0.00 -0.84 0.00 0.00 28.75 28.52 1irj h GLU 52 CO 0.07 0.64 0.00 0.09 -1.40 0.00 0.00 179.01 178.41 1irj n ASN 53 N -4.43 0.46 0.03 1.42 3.02 -0.36 -0.99 115.26 114.40 1irj n ASN 53 Ca 0.08 0.71 0.14 0.00 -0.03 0.00 0.00 54.58 55.48 1irj n ASN 53 Cb 0.05 -0.77 0.56 0.00 -0.61 0.00 0.00 39.78 39.00 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 -2.12 0.07 -3.68 3.52 4.76 -0.58 -4.50 118.16 115.63 1irj n LYS 54 Ca -0.01 0.07 -0.29 0.00 -2.87 0.00 0.00 58.31 55.20 1irj n LYS 54 Cb 0.03 -1.58 -0.15 0.00 -1.84 0.00 0.00 35.03 31.49 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 -3.40 3.77 0.62 4.39 3.84 -0.16 -4.98 114.94 119.01 1irj s ASN 55 Ca 0.13 -1.45 0.34 0.00 0.21 0.00 0.00 52.86 52.09 1irj s ASN 55 Cb 0.17 -0.68 1.99 0.00 -0.55 0.00 0.00 41.25 42.18 1irj s ASN 55 CO 0.54 -0.41 2.27 1.05 -2.79 0.00 0.00 177.10 177.76 1irj h GLU 56 N 8.20 0.00 -0.25 0.43 4.11 -1.79 0.28 114.58 125.57 1irj h GLU 56 Ca -0.16 0.00 -0.10 0.00 0.07 0.00 0.00 59.36 59.17 1irj h GLU 56 Cb 1.02 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.26 1irj h GLU 56 CO 0.45 0.00 -0.27 0.87 0.07 0.00 0.00 179.01 180.13 1irj h LYS 57 N 0.00 0.48 -0.41 1.06 1.57 -1.94 -0.67 116.57 116.66 1irj h LYS 57 Ca 0.01 -0.19 -0.08 0.00 -1.87 0.00 0.00 60.65 58.52 1irj h LYS 57 Cb 0.06 -0.02 -0.01 0.00 0.08 0.00 0.00 32.23 32.33 1irj h LYS 57 CO -0.00 0.71 -0.04 0.28 -0.57 0.00 0.00 179.45 179.83 1irj h VAL 58 N 0.42 1.27 -0.59 0.50 2.07 -0.74 -1.70 116.25 117.48 1irj h VAL 58 Ca 0.06 -1.09 -0.01 0.00 0.82 0.00 0.00 66.70 66.47 1irj h VAL 58 Cb 0.70 1.14 -0.03 0.00 -1.52 0.00 0.00 31.29 31.58 1irj h VAL 58 CO 0.05 0.37 0.31 0.40 0.02 0.00 0.00 177.57 178.72 1irj h ILE 59 N 0.58 1.18 -0.42 4.57 1.08 -1.04 -0.47 117.51 123.00 1irj h ILE 59 Ca 0.11 -0.48 -0.09 0.00 -0.39 0.00 0.00 64.86 64.01 1irj h ILE 59 Cb 0.54 0.41 -0.02 0.00 -3.07 0.00 0.00 36.82 34.68 1irj h ILE 59 CO 0.03 0.21 -0.11 -0.33 -0.69 0.00 0.00 178.15 177.26 1irj h GLU 60 N 0.82 0.75 -0.48 2.37 5.08 -0.79 -2.47 114.58 119.86 1irj h GLU 60 Ca 0.21 -0.24 -0.06 0.00 -1.00 0.00 0.00 59.36 58.26 1irj h GLU 60 Cb 0.04 -0.07 -0.02 0.00 0.50 0.00 0.00 28.75 29.21 1irj h GLU 60 CO -0.03 0.83 0.06 1.25 -1.00 0.00 0.00 179.01 180.12 1irj h HIS 61 N 0.68 0.86 -0.90 4.33 2.76 -0.39 -1.64 115.15 120.86 1irj h HIS 61 Ca 0.12 -0.13 0.12 0.00 -2.20 0.00 0.00 60.37 58.28 1irj h HIS 61 Cb 0.57 -0.23 -0.08 0.00 1.55 0.00 0.00 27.41 29.22 1irj h HIS 61 CO 0.03 0.80 0.52 0.82 -1.30 0.00 0.00 177.93 178.81 1irj h ILE 62 N 0.67 0.87 -0.23 6.26 2.04 -0.83 -0.69 117.51 125.60 1irj h ILE 62 Ca 0.14 -0.28 -0.11 0.00 1.00 0.00 0.00 64.86 65.61 1irj h ILE 62 Cb 0.42 -0.03 -0.00 0.00 -0.74 0.00 0.00 36.82 36.47 1irj h ILE 62 CO 0.01 0.15 -0.30 -0.03 0.00 0.00 0.00 178.15 177.98 1irj h MET 63 N 0.82 0.61 -0.73 2.37 4.05 -1.07 -2.03 114.93 118.96 1irj h MET 63 Ca 0.45 -0.35 0.09 0.00 -0.28 0.00 0.00 59.70 59.62 1irj h MET 63 Cb 0.49 0.03 -0.07 0.00 -0.80 0.00 0.00 31.60 31.24 1irj h MET 63 CO -0.28 0.96 0.37 0.93 0.23 0.00 0.00 176.91 179.12 1irj h GLU 64 N 0.31 0.61 -0.90 0.39 5.08 -0.70 0.28 114.58 119.65 1irj h GLU 64 Ca 0.03 -0.04 0.03 0.00 -1.00 0.00 0.00 59.36 58.38 1irj h GLU 64 Cb 0.88 -0.14 -0.05 0.00 0.50 0.00 0.00 28.75 29.94 1irj h GLU 64 CO 0.07 0.41 0.58 0.22 -1.00 0.00 0.00 179.01 179.29 1irj h ASP 65 N 0.63 0.98 1.24 1.42 3.58 -1.00 -2.51 116.42 120.77 1irj h ASP 65 Ca 0.36 -0.01 -0.12 0.00 0.42 0.00 0.00 57.03 57.67 1irj h ASP 65 Cb 0.38 -0.23 -0.02 0.00 1.72 0.00 0.00 39.33 41.18 1irj h ASP 65 CO -0.27 0.69 -0.59 -0.07 -2.88 0.00 0.00 179.24 176.12 1irj h LEU 66 N 1.15 0.00 -7.77 2.28 3.38 -0.42 -3.40 115.31 110.53 1irj h LEU 66 Ca 0.35 0.00 -0.55 0.00 0.09 0.00 0.00 57.88 57.77 1irj h LEU 66 Cb -0.04 0.00 -0.06 0.00 0.09 0.00 0.00 40.66 40.66 1irj h LEU 66 CO -0.11 0.59 1.84 -0.67 0.09 0.00 0.00 178.44 180.18 1irj n ASP 67 N -3.33 4.12 -0.23 -0.43 2.03 0.84 -4.74 116.55 114.81 1irj n ASP 67 Ca 0.01 -2.83 0.01 0.00 0.52 0.00 0.00 54.79 52.50 1irj n ASP 67 Cb 0.73 -1.72 0.13 0.00 -0.72 0.00 0.00 41.12 39.54 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 5.67 0.80 -0.37 5.18 2.02 -1.80 -1.67 112.91 122.74 1irj h THR 68 Ca 0.37 -0.17 0.00 0.00 0.77 0.00 0.00 66.41 67.38 1irj h THR 68 Cb 0.88 0.25 0.00 0.00 -1.74 0.00 0.00 68.15 67.54 1irj h THR 68 CO 1.41 0.09 0.00 -0.46 0.37 0.00 0.00 175.52 176.93 1irj n ASN 69 N -4.93 2.11 -4.07 4.18 6.94 -1.26 -4.95 115.26 113.27 1irj n ASN 69 Ca 0.10 -1.95 -0.28 0.00 -0.02 0.00 0.00 54.58 52.43 1irj n ASN 69 Cb 0.29 -0.24 -0.04 0.00 -2.36 0.00 0.00 39.78 37.42 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 0.65 -1.89 -0.50 -2.53 0.00 -0.63 -4.88 120.51 110.72 1irj n ALA 70 Ca 0.14 -0.26 0.08 0.00 0.00 0.00 0.00 53.44 53.40 1irj n ALA 70 Cb 0.34 -1.65 0.27 0.00 0.00 0.00 0.00 19.45 18.42 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 -2.92 3.88 -1.49 0.00 5.75 -1.26 -4.95 116.55 115.56 1irj n ASP 71 Ca -0.26 -2.34 -0.16 0.00 -0.01 0.00 0.00 54.79 52.03 1irj n ASP 71 Cb 0.66 -0.44 -0.04 0.00 -1.03 0.00 0.00 41.12 40.26 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 0.70 -1.19 -3.98 0.11 5.02 -1.26 -5.00 118.16 112.55 1irj n LYS 72 Ca 0.20 0.95 -0.12 0.00 -2.02 0.00 0.00 58.31 57.32 1irj n LYS 72 Cb 0.70 -5.23 -0.13 0.00 -0.02 0.00 0.00 35.03 30.35 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 -3.96 0.23 -0.23 1.97 -0.21 -1.26 -4.34 119.66 111.86 1irj s GLN 73 Ca 0.00 -0.30 -0.06 0.00 0.02 0.00 0.00 55.36 55.03 1irj s GLN 73 Cb 0.00 -0.09 -0.02 0.00 1.00 0.00 0.00 33.01 33.90 1irj s GLN 73 CO 0.00 0.01 0.02 -0.51 -2.12 0.00 0.00 175.29 172.69 1irj s LEU 74 N -0.61 3.20 0.79 2.90 1.43 0.23 -4.84 118.68 121.78 1irj s LEU 74 Ca -0.05 -0.28 -0.11 0.00 -1.03 0.00 0.00 54.13 52.66 1irj s LEU 74 Cb -0.04 -1.84 0.08 0.00 0.03 0.00 0.00 46.19 44.41 1irj s LEU 74 CO -0.00 -0.02 1.14 -0.94 0.23 0.00 0.00 176.35 176.76 1irj s SER 75 N 1.49 4.58 0.23 2.29 1.04 -1.26 -1.25 113.70 120.81 1irj s SER 75 Ca 0.06 0.72 -0.08 0.00 0.48 0.00 0.00 55.95 57.12 1irj s SER 75 Cb -0.15 -1.25 0.20 0.00 0.10 0.00 0.00 66.02 64.93 1irj s SER 75 CO 0.01 -1.84 1.90 0.15 0.98 0.00 0.00 173.24 174.44 1irj h PHE 76 N -0.96 1.09 -0.95 5.02 3.57 -1.99 -0.12 116.94 122.59 1irj h PHE 76 Ca -0.46 0.03 0.01 0.00 3.53 0.00 0.00 57.97 61.08 1irj h PHE 76 Cb 1.33 -0.37 -0.05 0.00 2.79 0.00 0.00 35.95 39.65 1irj h PHE 76 CO 0.32 0.69 0.63 0.93 -2.23 0.00 0.00 178.31 178.65 1irj h GLU 77 N 1.18 1.25 -0.17 1.11 5.08 -1.97 -1.36 114.58 119.70 1irj h GLU 77 Ca 0.32 -0.08 -0.14 0.00 -1.00 0.00 0.00 59.36 58.46 1irj h GLU 77 Cb -0.14 -0.28 0.00 0.00 0.50 0.00 0.00 28.75 28.83 1irj h GLU 77 CO -0.07 0.83 -0.44 0.93 -1.00 0.00 0.00 179.01 179.26 1irj h GLU 78 N 1.29 0.59 -0.15 2.33 5.08 -1.71 -3.32 114.58 118.70 1irj h GLU 78 Ca 0.35 -0.41 0.01 0.00 -1.00 0.00 0.00 59.36 58.31 1irj h GLU 78 Cb -0.14 0.06 -0.01 0.00 0.50 0.00 0.00 28.75 29.16 1irj h GLU 78 CO -0.08 1.03 0.07 0.35 -1.00 0.00 0.00 179.01 179.38 1irj h PHE 79 N 0.25 0.12 0.00 4.33 3.57 -0.79 -2.92 116.94 121.50 1irj h PHE 79 Ca -0.01 0.01 0.00 0.00 3.53 0.00 0.00 57.97 61.50 1irj h PHE 79 Cb 1.05 -0.03 0.00 0.00 2.79 0.00 0.00 35.95 39.76 1irj h PHE 79 CO 0.10 0.07 0.00 -0.84 -2.23 0.00 0.00 178.31 175.40 1irj h ILE 80 N 0.15 0.00 0.00 1.41 3.07 -1.34 -1.05 117.51 119.75 1irj h ILE 80 Ca 0.06 -0.04 0.00 0.00 1.55 0.00 0.00 64.86 66.43 1irj h ILE 80 Cb 0.02 0.89 0.00 0.00 -0.27 0.00 0.00 36.82 37.46 1irj h ILE 80 CO -0.05 0.00 0.00 0.24 -1.05 0.00 0.00 178.15 177.29 1irj h MET 81 N 0.00 0.00 -0.64 0.16 2.86 -1.61 -1.25 114.93 114.45 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 0.04 0.00 -0.04 0.00 0.06 0.00 0.00 31.60 31.67 1irj h MET 81 CO 0.00 0.00 0.42 1.25 1.06 0.00 0.00 176.91 179.64 1irj h LEU 82 N 0.00 0.60 -1.59 1.22 5.85 -1.36 0.73 115.31 120.76 1irj h LEU 82 Ca 0.00 -0.00 0.03 0.00 0.84 0.00 0.00 57.88 58.75 1irj h LEU 82 Cb 0.17 -0.13 -0.03 0.00 0.37 0.00 0.00 40.66 41.04 1irj h LEU 82 CO 0.00 0.40 0.31 0.24 -0.34 0.00 0.00 178.44 179.05 1irj h MET 83 N 0.69 0.52 0.00 1.25 2.86 -1.43 -1.14 114.93 117.67 1irj h MET 83 Ca 0.27 -0.03 -0.08 0.00 -2.06 0.00 0.00 59.70 57.79 1irj h MET 83 Cb 0.19 -0.12 -0.01 0.00 0.06 0.00 0.00 31.60 31.72 1irj h MET 83 CO -0.08 0.35 -0.39 0.00 1.06 0.00 0.00 176.91 177.85 1irj h ALA 84 N 1.73 0.95 -0.01 6.32 0.00 -1.00 -3.03 119.26 124.22 1irj h ALA 84 Ca 0.19 -0.35 0.00 0.00 0.00 0.00 0.00 54.91 54.74 1irj h ALA 84 Cb 0.08 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 17.81 1irj h ALA 84 CO -0.05 0.49 0.00 0.54 0.00 0.00 0.00 179.25 180.23 1irj n ARG 85 N -3.49 1.07 0.00 0.00 1.74 -0.44 -5.16 116.66 110.39 1irj n ARG 85 Ca 0.00 -0.10 0.14 0.00 -0.77 0.00 0.00 57.85 57.11 1irj n ARG 85 Cb 0.54 -1.44 0.45 0.00 -1.02 0.00 0.00 32.46 30.99 1irj n ARG 85 CO 0.00 0.00 0.00 1.28 -1.52 0.00 0.00 177.63 177.39