#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 4.43 0.91 1.64 1.75 -1.26 -5.02 119.30 121.75 1irj s MET 5 Ca 0.00 1.64 -0.12 0.00 -1.25 0.00 0.00 55.69 55.95 1irj s MET 5 Cb 0.00 -3.46 0.14 0.00 2.84 0.00 0.00 34.83 34.35 1irj s MET 5 CO 0.00 -0.29 1.14 -1.54 -0.65 0.00 0.00 175.02 173.69 1irj s SER 6 N 1.20 3.48 0.24 1.11 1.04 -1.26 -4.83 113.70 114.67 1irj s SER 6 Ca 0.56 0.94 -0.03 0.00 0.48 0.00 0.00 55.95 57.90 1irj s SER 6 Cb -0.25 -1.50 0.27 0.00 0.10 0.00 0.00 66.02 64.64 1irj s SER 6 CO 0.26 -2.57 1.69 -0.61 0.98 0.00 0.00 173.24 172.98 1irj h GLN 7 N -1.51 0.75 0.00 4.02 5.75 -1.99 -1.05 115.11 121.08 1irj h GLN 7 Ca -0.50 -0.26 -0.00 0.00 -0.15 0.00 0.00 58.65 57.74 1irj h GLN 7 Cb 1.33 -0.06 0.00 0.00 1.07 0.00 0.00 27.48 29.82 1irj h GLN 7 CO 0.61 0.85 -0.00 1.25 -2.65 0.00 0.00 178.83 178.89 1irj h LEU 8 N 0.67 -0.01 -0.43 -2.39 5.85 -1.99 -0.46 115.31 116.55 1irj h LEU 8 Ca 0.11 -0.07 -0.00 0.00 0.84 0.00 0.00 57.88 58.76 1irj h LEU 8 Cb 0.62 0.00 -0.02 0.00 0.37 0.00 0.00 40.66 41.63 1irj h LEU 8 CO 0.04 0.07 0.25 -0.33 -0.34 0.00 0.00 178.44 178.13 1irj h GLU 9 N -0.08 0.58 -0.21 1.25 5.08 -1.89 0.36 114.58 119.68 1irj h GLU 9 Ca -0.00 -0.05 0.03 0.00 -1.00 0.00 0.00 59.36 58.33 1irj h GLU 9 Cb 0.08 -0.12 -0.03 0.00 0.50 0.00 0.00 28.75 29.18 1irj h GLU 9 CO 0.00 0.44 0.04 0.00 -1.00 0.00 0.00 179.01 178.49 1irj h ARG 10 N 0.56 0.12 -0.55 2.33 3.08 -1.04 -1.43 114.38 117.45 1irj h ARG 10 Ca 0.15 -0.01 -0.06 0.00 0.07 0.00 0.00 59.98 60.14 1irj h ARG 10 Cb 0.01 -0.03 -0.02 0.00 0.08 0.00 0.00 29.97 30.00 1irj h ARG 10 CO -0.03 0.08 0.11 -0.91 -1.07 0.00 0.00 179.97 178.16 1irj h ASN 11 N 0.13 0.80 -0.20 7.04 2.35 -0.82 -2.26 115.58 122.61 1irj h ASN 11 Ca 0.09 -0.15 -0.01 0.00 -0.55 0.00 0.00 56.30 55.68 1irj h ASN 11 Cb 0.09 -0.21 -0.01 0.00 0.05 0.00 0.00 38.32 38.24 1irj h ASN 11 CO -0.12 0.80 0.09 0.40 -1.65 0.00 0.00 177.43 176.95 1irj h ILE 12 N 0.82 1.14 -0.20 2.81 2.04 -0.51 -2.14 117.51 121.47 1irj h ILE 12 Ca 0.18 -0.41 -0.07 0.00 1.00 0.00 0.00 64.86 65.55 1irj h ILE 12 Cb 0.33 1.04 -0.01 0.00 -0.74 0.00 0.00 36.82 37.44 1irj h ILE 12 CO 0.00 0.14 -0.20 1.05 0.00 0.00 0.00 178.15 179.14 1irj h GLU 13 N 0.19 0.36 -0.59 2.37 4.11 -1.09 -1.77 114.58 118.17 1irj h GLU 13 Ca 0.07 -0.11 -0.09 0.00 0.07 0.00 0.00 59.36 59.29 1irj h GLU 13 Cb 0.13 -0.03 -0.02 0.00 0.50 0.00 0.00 28.75 29.33 1irj h GLU 13 CO -0.01 0.55 -0.01 1.15 0.07 0.00 0.00 179.01 180.76 1irj h THR 14 N 0.33 1.26 -0.63 -1.06 2.02 -1.24 0.13 112.91 113.71 1irj h THR 14 Ca 0.06 -1.14 -0.08 0.00 0.77 0.00 0.00 66.41 66.01 1irj h THR 14 Cb 0.54 0.81 -0.02 0.00 -1.74 0.00 0.00 68.15 67.74 1irj h THR 14 CO 0.04 0.41 0.07 0.40 0.37 0.00 0.00 175.52 176.81 1irj h ILE 15 N 0.94 1.26 -0.45 3.11 2.04 -1.00 0.21 117.51 123.62 1irj h ILE 15 Ca 0.17 -1.05 -0.06 0.00 1.00 0.00 0.00 64.86 64.92 1irj h ILE 15 Cb 0.55 0.69 -0.02 0.00 -0.74 0.00 0.00 36.82 37.31 1irj h ILE 15 CO 0.03 0.39 0.03 0.40 0.00 0.00 0.00 178.15 179.00 1irj h ILE 16 N 0.98 1.26 -0.41 -0.67 2.04 -0.88 -1.38 117.51 118.44 1irj h ILE 16 Ca 0.19 -0.98 -0.06 0.00 1.00 0.00 0.00 64.86 65.01 1irj h ILE 16 Cb 0.46 1.01 -0.02 0.00 -0.74 0.00 0.00 36.82 37.54 1irj h ILE 16 CO 0.02 0.34 0.03 0.78 0.00 0.00 0.00 178.15 179.31 1irj h ASN 17 N 0.62 0.69 -0.33 1.72 2.35 -0.46 -2.47 115.58 117.70 1irj h ASN 17 Ca 0.13 -0.29 0.01 0.00 -0.55 0.00 0.00 56.30 55.60 1irj h ASN 17 Cb 0.45 -0.18 -0.02 0.00 0.05 0.00 0.00 38.32 38.62 1irj h ASN 17 CO 0.02 0.81 0.21 0.74 -1.65 0.00 0.00 177.43 177.55 1irj h THR 18 N 0.54 1.07 -0.70 2.81 2.02 -0.50 -0.06 112.91 118.09 1irj h THR 18 Ca 0.12 -0.15 0.09 0.00 0.77 0.00 0.00 66.41 67.24 1irj h THR 18 Cb 0.44 0.61 -0.07 0.00 -1.74 0.00 0.00 68.15 67.39 1irj h THR 18 CO 0.02 0.08 0.35 0.15 0.37 0.00 0.00 175.52 176.49 1irj h PHE 19 N 0.42 0.64 0.00 3.16 3.57 -1.14 -2.16 116.94 121.44 1irj h PHE 19 Ca 0.12 0.03 -0.09 0.00 3.53 0.00 0.00 57.97 61.56 1irj h PHE 19 Cb -0.03 -0.18 -0.01 0.00 2.79 0.00 0.00 35.95 38.51 1irj h PHE 19 CO -0.06 0.24 -0.44 0.45 -2.23 0.00 0.00 178.31 176.27 1irj h HIS 20 N 0.61 0.00 -0.28 0.41 3.86 -1.04 -0.09 115.15 118.62 1irj h HIS 20 Ca 0.34 0.00 -0.05 0.00 -1.16 0.00 0.00 60.37 59.50 1irj h HIS 20 Cb 0.34 0.00 -0.02 0.00 1.06 0.00 0.00 27.41 28.79 1irj h HIS 20 CO -0.10 0.44 -0.05 1.96 0.86 0.00 0.00 177.93 181.03 1irj h GLN 21 N 0.00 0.45 0.09 2.45 4.20 -0.37 -2.40 115.11 119.53 1irj h GLN 21 Ca -0.00 -0.10 -0.23 0.00 0.06 0.00 0.00 58.65 58.37 1irj h GLN 21 Cb 1.13 -0.06 -0.01 0.00 0.30 0.00 0.00 27.48 28.84 1irj h GLN 21 CO 0.06 0.52 -1.19 1.88 -0.67 0.00 0.00 178.83 179.42 1irj h TYR 22 N 0.43 0.34 0.00 2.96 -1.99 -1.35 -3.39 116.97 113.98 1irj h TYR 22 Ca 0.09 -0.25 -0.02 0.00 2.00 0.00 0.00 58.73 60.55 1irj h TYR 22 Cb 0.36 -0.01 -0.00 0.00 2.00 0.00 0.00 36.73 39.08 1irj h TYR 22 CO 0.01 1.47 -0.08 0.66 -0.00 0.00 0.00 178.16 180.22 1irj h SER 23 N -0.48 0.00 1.89 3.88 4.64 -0.95 -2.59 113.55 119.93 1irj h SER 23 Ca -0.27 0.00 -0.01 0.00 -0.47 0.00 0.00 61.79 61.05 1irj h SER 23 Cb 1.61 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 63.70 1irj h SER 23 CO 0.02 0.08 -0.04 1.62 -0.87 0.00 0.00 176.83 177.64 1irj h VAL 24 N 0.00 0.07 -0.29 0.95 3.04 -1.35 -3.36 116.25 115.31 1irj h VAL 24 Ca -0.00 -1.07 0.06 0.00 -1.01 0.00 0.00 66.70 64.68 1irj h VAL 24 Cb 0.17 2.00 -0.06 0.00 -2.01 0.00 0.00 31.29 31.39 1irj h VAL 24 CO 0.01 0.04 -0.09 0.11 -1.01 0.00 0.00 177.57 176.63 1irj h LYS 25 N 0.00 -0.03 -5.67 4.17 1.57 -1.64 -3.44 116.57 111.52 1irj h LYS 25 Ca -0.00 0.00 -0.47 0.00 -1.87 0.00 0.00 60.65 58.31 1irj h LYS 25 Cb 1.00 0.01 -0.21 0.00 0.08 0.00 0.00 32.23 33.11 1irj h LYS 25 CO 0.01 -0.02 -0.79 -0.51 -0.57 0.00 0.00 179.45 177.56 1irj s LEU 26 N -10.51 2.31 0.00 2.94 1.43 -1.26 -5.09 118.68 108.50 1irj s LEU 26 Ca -0.14 -0.68 0.00 0.00 -1.03 0.00 0.00 54.13 52.28 1irj s LEU 26 Cb 0.12 -0.66 0.00 0.00 0.03 0.00 0.00 46.19 45.68 1irj s LEU 26 CO 0.69 -0.04 0.00 0.61 0.23 0.00 0.00 176.35 177.85 1irj n GLY 27 N 1.05 1.96 3.67 -3.19 0.00 -1.26 -4.49 105.19 102.92 1irj n GLY 27 Ca -0.19 -0.24 -0.47 0.00 0.00 0.00 0.00 46.02 45.11 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 2.22 0.39 1.61 -0.00 -1.26 -4.86 115.22 127.32 1irj n HIS 28 Ca 0.00 0.23 0.11 0.00 -0.00 0.00 0.00 57.72 58.07 1irj n HIS 28 Cb 0.00 -2.56 0.48 0.00 -0.00 0.00 0.00 29.99 27.92 1irj n HIS 28 CO 0.00 0.00 0.00 -2.30 -0.00 0.00 0.00 176.34 174.04 1irj n PRO 29 N 4.21 0.18 0.00 1.57 -0.02 -1.26 -3.32 135.00 136.36 1irj n PRO 29 Ca 0.19 0.42 0.07 0.00 -2.02 0.00 0.00 63.50 62.16 1irj n PRO 29 Cb 0.28 -1.85 0.04 0.00 -0.02 0.00 0.00 33.50 31.95 1irj n PRO 29 CO 0.00 0.00 0.00 -0.25 1.98 0.00 0.00 175.50 177.23 1irj n ASP 30 N -2.19 1.97 -4.45 2.55 8.00 -1.26 -3.07 116.55 118.10 1irj n ASP 30 Ca 0.02 -1.48 -0.22 0.00 0.71 0.00 0.00 54.79 53.82 1irj n ASP 30 Cb 0.22 0.17 -0.10 0.00 -0.02 0.00 0.00 41.12 41.38 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 -1.41 1.82 -0.23 -3.53 -4.23 -1.21 -4.35 115.64 102.51 1irj s THR 31 Ca 0.15 -2.17 -0.06 0.00 -1.18 0.00 0.00 61.69 58.44 1irj s THR 31 Cb 0.12 -2.44 -0.02 0.00 1.34 0.00 0.00 72.50 71.49 1irj s THR 31 CO 0.24 -0.31 0.03 -0.76 -0.54 0.00 0.00 174.62 173.28 1irj s LEU 32 N -3.47 3.29 0.87 4.79 1.43 -0.32 -4.50 118.68 120.78 1irj s LEU 32 Ca 0.29 -0.23 -0.09 0.00 -1.03 0.00 0.00 54.13 53.07 1irj s LEU 32 Cb 0.02 -1.86 0.18 0.00 0.03 0.00 0.00 46.19 44.57 1irj s LEU 32 CO 0.13 0.00 1.19 0.54 0.23 0.00 0.00 176.35 178.44 1irj s ASN 33 N 1.38 3.51 0.22 2.29 2.20 -1.26 -1.70 114.94 121.59 1irj s ASN 33 Ca 0.05 -0.16 -0.08 0.00 -0.94 0.00 0.00 52.86 51.73 1irj s ASN 33 Cb -0.15 0.04 0.34 0.00 -2.00 0.00 0.00 41.25 39.49 1irj s ASN 33 CO 0.02 -2.44 1.71 -0.61 -2.94 0.00 0.00 177.10 172.83 1irj h GLN 34 N -1.19 0.29 0.05 3.55 4.15 -2.00 0.13 115.11 120.10 1irj h GLN 34 Ca -0.39 -0.02 -0.00 0.00 0.77 0.00 0.00 58.65 59.01 1irj h GLN 34 Cb 1.24 -0.07 0.00 0.00 0.21 0.00 0.00 27.48 28.86 1irj h GLN 34 CO 0.35 0.19 -0.02 0.78 -1.93 0.00 0.00 178.83 178.20 1irj h GLY 35 N 0.30 -0.07 0.99 2.39 0.00 -1.98 0.33 103.07 105.03 1irj h GLY 35 Ca 0.35 0.03 -0.01 0.00 0.00 0.00 0.00 47.33 47.69 1irj h GLY 35 CO -0.41 -0.03 0.31 0.83 0.00 0.00 0.00 176.54 177.24 1irj h GLU 36 N -0.10 0.77 -0.04 4.80 5.08 -1.84 -2.00 114.58 121.25 1irj h GLU 36 Ca -0.01 -0.09 0.01 0.00 -1.00 0.00 0.00 59.36 58.27 1irj h GLU 36 Cb 0.09 -0.15 -0.01 0.00 0.50 0.00 0.00 28.75 29.18 1irj h GLU 36 CO 0.01 0.59 -0.00 0.35 -1.00 0.00 0.00 179.01 178.96 1irj h PHE 37 N 0.75 -0.00 -0.71 4.33 3.57 -0.76 -0.93 116.94 123.18 1irj h PHE 37 Ca 0.20 0.00 0.01 0.00 3.53 0.00 0.00 57.97 61.71 1irj h PHE 37 Cb 0.03 0.01 -0.04 0.00 2.79 0.00 0.00 35.95 38.74 1irj h PHE 37 CO -0.02 -0.00 0.47 0.87 -2.23 0.00 0.00 178.31 177.39 1irj h LYS 38 N 0.01 0.91 -0.72 1.11 1.57 -0.79 -0.75 116.57 117.92 1irj h LYS 38 Ca 0.02 -0.05 -0.06 0.00 -1.87 0.00 0.00 60.65 58.69 1irj h LYS 38 Cb 0.02 -0.21 -0.03 0.00 0.08 0.00 0.00 32.23 32.09 1irj h LYS 38 CO -0.03 0.60 0.22 1.49 -0.57 0.00 0.00 179.45 181.17 1irj h GLU 39 N 0.94 1.11 -0.17 3.15 4.57 -1.12 0.75 114.58 123.81 1irj h GLU 39 Ca 0.27 -0.24 -0.01 0.00 -1.18 0.00 0.00 59.36 58.20 1irj h GLU 39 Cb -0.07 -0.16 -0.01 0.00 -0.16 0.00 0.00 28.75 28.35 1irj h GLU 39 CO -0.07 0.95 0.06 1.25 -1.18 0.00 0.00 179.01 180.02 1irj h LEU 40 N 1.06 0.24 0.01 1.64 6.46 -0.76 0.20 115.31 124.16 1irj h LEU 40 Ca 0.23 -0.19 -0.00 0.00 -0.12 0.00 0.00 57.88 57.80 1irj h LEU 40 Cb 0.31 -0.06 0.00 0.00 -0.73 0.00 0.00 40.66 40.17 1irj h LEU 40 CO -0.01 0.36 -0.01 0.58 -0.62 0.00 0.00 178.44 178.75 1irj h VAL 41 N 0.10 1.07 -0.35 1.05 2.07 -0.89 0.63 116.25 119.94 1irj h VAL 41 Ca 0.05 -0.25 0.02 0.00 0.82 0.00 0.00 66.70 67.34 1irj h VAL 41 Cb 0.21 1.24 -0.02 0.00 -1.52 0.00 0.00 31.29 31.20 1irj h VAL 41 CO -0.00 0.06 0.23 -0.09 0.02 0.00 0.00 177.57 177.79 1irj h ARG 42 N -0.12 0.40 0.01 1.57 1.12 0.63 -2.24 114.38 115.74 1irj h ARG 42 Ca -0.00 -0.02 -0.40 0.00 -1.11 0.00 0.00 59.98 58.44 1irj h ARG 42 Cb 0.12 -0.09 -0.07 0.00 -0.01 0.00 0.00 29.97 29.92 1irj h ARG 42 CO 0.00 0.27 -2.44 1.17 -3.11 0.00 0.00 179.97 175.86 1irj n LYS 43 N -4.49 0.65 0.00 0.20 4.81 0.70 -4.64 118.16 115.39 1irj n LYS 43 Ca 0.03 0.19 0.09 0.00 -0.87 0.00 0.00 58.31 57.74 1irj n LYS 43 Cb 0.11 -1.53 -0.09 0.00 0.02 0.00 0.00 35.03 33.53 1irj n LYS 43 CO 0.00 0.00 0.00 -0.25 1.17 0.00 0.00 177.40 178.32 1irj n ASP 44 N -3.48 1.00 -2.50 3.14 8.00 0.22 -4.42 116.55 118.50 1irj n ASP 44 Ca -0.46 -1.00 -0.28 0.00 0.71 0.00 0.00 54.79 53.76 1irj n ASP 44 Cb 0.97 0.92 0.00 0.00 -0.02 0.00 0.00 41.12 43.00 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 -1.23 4.87 0.20 0.64 4.77 -0.84 -4.78 117.00 120.62 1irj n LEU 45 Ca 0.04 -5.20 0.09 0.00 -0.03 0.00 0.00 56.01 50.91 1irj n LEU 45 Cb 0.30 -0.49 0.31 0.00 -2.33 0.00 0.00 43.42 41.21 1irj n LEU 45 CO 0.35 2.21 0.72 1.56 -1.33 0.00 0.00 177.39 180.91 1irj h GLN 46 N 2.60 0.00 0.00 3.23 4.20 -1.77 -2.76 115.11 120.61 1irj h GLN 46 Ca 0.31 0.00 -0.30 0.00 0.06 0.00 0.00 58.65 58.73 1irj h GLN 46 Cb 0.87 0.00 -0.04 0.00 0.30 0.00 0.00 27.48 28.61 1irj h GLN 46 CO 0.88 0.25 -1.96 0.09 -0.67 0.00 0.00 178.83 177.43 1irj n ASN 47 N -3.28 1.71 0.03 1.46 3.02 -1.26 -2.61 115.26 114.34 1irj n ASN 47 Ca 0.01 0.29 0.06 0.00 -0.03 0.00 0.00 54.58 54.91 1irj n ASN 47 Cb 0.52 -0.70 0.26 0.00 -0.61 0.00 0.00 39.78 39.26 1irj n ASN 47 CO 0.00 0.00 0.00 0.49 -2.62 0.00 0.00 177.26 175.13 1irj n PHE 48 N -4.13 0.18 -2.48 3.10 0.99 -1.26 -2.61 117.46 111.25 1irj n PHE 48 Ca -0.38 0.08 0.03 0.00 -0.00 0.00 0.00 57.45 57.18 1irj n PHE 48 Cb 0.73 -0.63 0.01 0.00 -1.00 0.00 0.00 39.48 38.60 1irj n PHE 48 CO 0.00 0.00 0.00 1.28 -0.00 0.00 0.00 176.76 178.04 1irj n LEU 49 N -1.67 0.86 0.03 4.37 4.77 -1.04 -4.93 117.00 119.39 1irj n LEU 49 Ca 0.02 -2.06 -0.11 0.00 -0.03 0.00 0.00 56.01 53.83 1irj n LEU 49 Cb 0.11 0.03 -0.04 0.00 -2.33 0.00 0.00 43.42 41.19 1irj n LEU 49 CO 0.10 0.62 0.70 0.50 -1.33 0.00 0.00 177.39 177.97 1irj h LYS 50 N 1.01 -0.33 0.00 3.23 3.64 -1.24 0.15 116.57 123.02 1irj h LYS 50 Ca -0.25 0.02 0.00 0.00 -1.27 0.00 0.00 60.65 59.15 1irj h LYS 50 Cb 1.82 0.08 0.00 0.00 -0.41 0.00 0.00 32.23 33.72 1irj h LYS 50 CO 0.07 -0.22 0.00 1.17 -2.27 0.00 0.00 179.45 178.20 1irj n LYS 51 N -5.37 0.00 -0.18 1.90 0.00 -1.26 -2.29 118.16 110.96 1irj n LYS 51 Ca -0.04 0.46 0.30 0.00 0.00 0.00 0.00 58.31 59.03 1irj n LYS 51 Cb 0.28 -1.29 0.70 0.00 0.00 0.00 0.00 35.03 34.72 1irj n LYS 51 CO 0.00 0.00 0.00 1.05 0.00 0.00 0.00 177.40 178.45 1irj h GLU 52 N 0.00 0.00 -0.66 1.64 9.09 -1.92 0.13 114.58 122.86 1irj h GLU 52 Ca 0.00 0.00 -0.04 0.00 0.05 0.00 0.00 59.36 59.37 1irj h GLU 52 Cb 0.00 0.00 -0.03 0.00 -1.65 0.00 0.00 28.75 27.07 1irj h GLU 52 CO 0.00 0.00 0.24 -0.97 0.05 0.00 0.00 179.01 178.33 1irj h ASN 53 N 0.00 0.93 0.00 3.06 -0.73 -0.53 -2.49 115.58 115.83 1irj h ASN 53 Ca 0.44 -0.18 0.00 0.00 1.87 0.00 0.00 56.30 58.43 1irj h ASN 53 Cb 2.04 -0.24 0.00 0.00 0.27 0.00 0.00 38.32 40.38 1irj h ASN 53 CO -0.00 0.87 0.02 0.29 -0.37 0.00 0.00 177.43 178.23 1irj n LYS 54 N -4.38 0.00 -3.58 6.67 5.02 0.44 -3.96 118.16 118.37 1irj n LYS 54 Ca 0.05 0.35 -0.29 0.00 -2.02 0.00 0.00 58.31 56.40 1irj n LYS 54 Cb 0.19 -1.52 -0.15 0.00 -0.02 0.00 0.00 35.03 33.53 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 -2.69 3.62 0.41 4.39 2.47 -0.94 -4.99 114.94 117.22 1irj s ASN 55 Ca 0.00 -1.45 0.17 0.00 0.42 0.00 0.00 52.86 52.00 1irj s ASN 55 Cb 0.00 -0.48 0.95 0.00 -1.45 0.00 0.00 41.25 40.27 1irj s ASN 55 CO 0.00 -0.42 1.47 -0.08 -3.72 0.00 0.00 177.10 174.34 1irj h GLU 56 N 8.22 0.00 -0.12 0.43 4.81 -1.76 -1.09 114.58 125.08 1irj h GLU 56 Ca -0.17 0.00 -0.03 0.00 -0.13 0.00 0.00 59.36 59.03 1irj h GLU 56 Cb 1.01 0.00 -0.00 0.00 0.63 0.00 0.00 28.75 30.38 1irj h GLU 56 CO 0.44 0.00 -0.05 -0.22 -0.73 0.00 0.00 179.01 178.44 1irj h LYS 57 N 0.00 0.24 0.08 1.92 1.63 -1.93 -3.10 116.57 115.41 1irj h LYS 57 Ca 0.00 -0.10 -0.00 0.00 -0.85 0.00 0.00 60.65 59.69 1irj h LYS 57 Cb 0.60 -0.01 0.00 0.00 -0.60 0.00 0.00 32.23 32.22 1irj h LYS 57 CO 0.00 0.58 -0.04 0.28 -3.45 0.00 0.00 179.45 176.82 1irj h VAL 58 N -0.11 0.95 -0.85 2.00 2.07 -1.44 -3.14 116.25 115.72 1irj h VAL 58 Ca 0.03 -0.09 0.09 0.00 0.82 0.00 0.00 66.70 67.55 1irj h VAL 58 Cb 0.51 1.01 -0.12 0.00 -1.52 0.00 0.00 31.29 31.17 1irj h VAL 58 CO 0.02 0.02 -0.53 0.40 0.02 0.00 0.00 177.57 177.49 1irj h ILE 59 N -0.15 0.01 0.00 4.57 1.08 -1.58 0.84 117.51 122.27 1irj h ILE 59 Ca -0.01 0.00 0.00 0.00 -0.39 0.00 0.00 64.86 64.46 1irj h ILE 59 Cb 0.12 0.01 0.00 0.00 -3.07 0.00 0.00 36.82 33.88 1irj h ILE 59 CO 0.02 0.00 0.00 -1.84 -0.69 0.00 0.00 178.15 175.64 1irj n GLU 60 N -5.32 0.03 0.05 2.37 0.28 -1.17 -0.67 120.64 116.20 1irj n GLU 60 Ca 0.02 0.43 -0.17 0.00 -0.16 0.00 0.00 57.16 57.28 1irj n GLU 60 Cb 0.31 -1.58 -0.14 0.00 1.43 0.00 0.00 31.44 31.46 1irj n GLU 60 CO 0.00 0.00 0.00 0.45 -0.16 0.00 0.00 177.13 177.42 1irj h HIS 61 N 0.00 0.42 -0.33 -1.84 3.86 0.66 -2.93 115.15 114.99 1irj h HIS 61 Ca 0.00 -0.31 -0.03 0.00 -1.16 0.00 0.00 60.37 58.87 1irj h HIS 61 Cb 0.11 -0.02 -0.02 0.00 1.06 0.00 0.00 27.41 28.55 1irj h HIS 61 CO 0.00 1.41 0.06 0.82 0.86 0.00 0.00 177.93 181.08 1irj h ILE 62 N 0.06 1.17 0.00 2.45 2.04 0.77 -1.56 117.51 122.44 1irj h ILE 62 Ca -0.28 -0.61 -0.14 0.00 1.00 0.00 0.00 64.86 64.83 1irj h ILE 62 Cb 2.02 0.86 -0.02 0.00 -0.74 0.00 0.00 36.82 38.94 1irj h ILE 62 CO 0.14 0.22 -0.68 -0.03 0.00 0.00 0.00 178.15 177.80 1irj h MET 63 N 0.48 0.00 0.21 2.37 4.05 -1.51 -3.09 114.93 117.43 1irj h MET 63 Ca 0.11 0.00 0.01 0.00 -0.28 0.00 0.00 59.70 59.54 1irj h MET 63 Cb 0.22 0.00 -0.04 0.00 -0.80 0.00 0.00 31.60 30.99 1irj h MET 63 CO -0.00 0.68 -0.40 1.49 0.23 0.00 0.00 176.91 178.91 1irj h GLU 64 N 0.00 -0.67 -0.45 0.39 4.81 -1.08 -1.75 114.58 115.83 1irj h GLU 64 Ca -0.01 0.05 -0.13 0.00 -0.13 0.00 0.00 59.36 59.14 1irj h GLU 64 Cb 1.41 0.15 -0.01 0.00 0.63 0.00 0.00 28.75 30.92 1irj h GLU 64 CO 0.09 -0.45 -0.22 0.38 -0.73 0.00 0.00 179.01 178.08 1irj h ASP 65 N -0.70 0.93 -0.66 1.04 -0.00 -1.65 -3.13 116.42 112.26 1irj h ASP 65 Ca 0.00 -0.35 0.06 0.00 -0.00 0.00 0.00 57.03 56.75 1irj h ASP 65 Cb 0.69 -0.26 -0.04 0.00 -0.00 0.00 0.00 39.33 39.72 1irj h ASP 65 CO -0.18 1.12 0.43 -0.07 -0.00 0.00 0.00 179.24 180.54 1irj h LEU 66 N 0.79 0.59 -6.62 0.15 3.38 -1.42 -3.20 115.31 108.97 1irj h LEU 66 Ca 0.10 0.00 -0.73 0.00 0.09 0.00 0.00 57.88 57.35 1irj h LEU 66 Cb 0.78 -0.12 -0.11 0.00 0.09 0.00 0.00 40.66 41.29 1irj h LEU 66 CO 0.06 0.38 2.34 -0.67 0.09 0.00 0.00 178.44 180.64 1irj n ASP 67 N -4.48 4.68 0.26 -0.43 2.03 -0.68 -4.75 116.55 113.18 1irj n ASP 67 Ca 0.09 -2.98 0.18 0.00 0.52 0.00 0.00 54.79 52.60 1irj n ASP 67 Cb 0.23 -1.58 0.85 0.00 -0.72 0.00 0.00 41.12 39.89 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 4.16 0.17 -0.62 5.18 1.35 -1.79 0.12 112.91 121.47 1irj h THR 68 Ca 0.45 0.00 0.00 0.00 -0.55 0.00 0.00 66.41 66.31 1irj h THR 68 Cb 0.69 0.73 0.00 0.00 -1.73 0.00 0.00 68.15 67.84 1irj h THR 68 CO 1.65 0.00 0.00 -0.46 -0.25 0.00 0.00 175.52 176.46 1irj n ASN 69 N -3.26 4.91 -3.92 5.36 6.94 -1.26 -4.97 115.26 119.05 1irj n ASN 69 Ca 0.01 -2.56 -0.28 0.00 -0.02 0.00 0.00 54.58 51.73 1irj n ASN 69 Cb 0.39 -0.59 0.01 0.00 -2.36 0.00 0.00 39.78 37.22 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 0.96 -1.93 -0.89 -2.53 0.00 0.41 -4.81 120.51 111.72 1irj n ALA 70 Ca 0.26 -0.35 0.08 0.00 0.00 0.00 0.00 53.44 53.43 1irj n ALA 70 Cb 0.95 -1.44 0.16 0.00 0.00 0.00 0.00 19.45 19.11 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 -0.91 2.73 -0.23 0.00 5.75 -1.26 -4.96 116.55 117.66 1irj n ASP 71 Ca -0.07 -2.90 -0.03 0.00 -0.01 0.00 0.00 54.79 51.77 1irj n ASP 71 Cb 0.34 -0.40 -0.01 0.00 -1.03 0.00 0.00 41.12 40.01 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 -1.01 -1.45 -4.09 0.11 4.76 -1.26 -4.97 118.16 110.26 1irj n LYS 72 Ca 0.15 0.51 -0.14 0.00 -2.87 0.00 0.00 58.31 55.96 1irj n LYS 72 Cb 0.65 -4.66 -0.12 0.00 -1.84 0.00 0.00 35.03 29.06 1irj n LYS 72 CO 0.00 0.00 0.00 -0.65 -1.37 0.00 0.00 177.40 175.38 1irj s GLN 73 N -1.87 0.54 -0.29 1.97 -0.21 -1.26 -4.42 119.66 114.13 1irj s GLN 73 Ca 0.00 -0.71 -0.03 0.00 0.02 0.00 0.00 55.36 54.64 1irj s GLN 73 Cb 0.00 -0.35 0.03 0.00 1.00 0.00 0.00 33.01 33.69 1irj s GLN 73 CO 0.00 0.07 0.01 -0.51 -2.12 0.00 0.00 175.29 172.74 1irj s LEU 74 N -1.41 3.72 1.00 2.90 1.43 -0.69 -4.76 118.68 120.87 1irj s LEU 74 Ca -0.08 -1.04 -0.16 0.00 -1.03 0.00 0.00 54.13 51.82 1irj s LEU 74 Cb -0.09 -1.74 0.21 0.00 0.03 0.00 0.00 46.19 44.59 1irj s LEU 74 CO 0.00 -0.22 1.26 -0.94 0.23 0.00 0.00 176.35 176.69 1irj s SER 75 N 1.33 2.76 0.08 2.29 1.04 -1.26 -1.17 113.70 118.78 1irj s SER 75 Ca -0.02 0.41 -0.25 0.00 0.48 0.00 0.00 55.95 56.58 1irj s SER 75 Cb -0.18 -0.55 -0.16 0.00 0.10 0.00 0.00 66.02 65.22 1irj s SER 75 CO -0.01 -2.97 1.71 0.15 0.98 0.00 0.00 173.24 173.10 1irj h PHE 76 N -1.80 -0.15 -0.34 5.02 3.57 -2.00 -0.92 116.94 120.33 1irj h PHE 76 Ca -0.45 -0.00 -0.01 0.00 3.53 0.00 0.00 57.97 61.04 1irj h PHE 76 Cb 1.26 0.05 -0.02 0.00 2.79 0.00 0.00 35.95 40.03 1irj h PHE 76 CO -1.19 -0.08 0.17 1.05 -2.23 0.00 0.00 178.31 176.03 1irj h GLU 77 N -0.17 0.45 -0.31 1.11 4.11 -1.98 -0.71 114.58 117.08 1irj h GLU 77 Ca -0.02 -0.04 -0.11 0.00 0.07 0.00 0.00 59.36 59.27 1irj h GLU 77 Cb 0.13 -0.10 -0.01 0.00 0.50 0.00 0.00 28.75 29.28 1irj h GLU 77 CO 0.03 0.35 -0.22 0.93 0.07 0.00 0.00 179.01 180.16 1irj h GLU 78 N 0.46 0.70 -0.44 1.06 5.08 -1.82 -3.30 114.58 116.32 1irj h GLU 78 Ca 0.12 -0.34 -0.07 0.00 -1.00 0.00 0.00 59.36 58.08 1irj h GLU 78 Cb 0.03 -0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.26 1irj h GLU 78 CO -0.02 0.94 0.02 0.35 -1.00 0.00 0.00 179.01 179.30 1irj h PHE 79 N 0.45 0.83 0.00 4.33 3.57 -0.14 -3.12 116.94 122.86 1irj h PHE 79 Ca 0.06 -0.14 -0.01 0.00 3.53 0.00 0.00 57.97 61.41 1irj h PHE 79 Cb 0.77 -0.22 -0.00 0.00 2.79 0.00 0.00 35.95 39.29 1irj h PHE 79 CO 0.07 0.81 -0.03 -0.84 -2.23 0.00 0.00 178.31 176.09 1irj h ILE 80 N 0.62 0.30 -0.03 1.41 3.07 -1.25 -0.36 117.51 121.27 1irj h ILE 80 Ca 0.13 -0.17 0.01 0.00 1.55 0.00 0.00 64.86 66.38 1irj h ILE 80 Cb 0.47 1.13 -0.00 0.00 -0.27 0.00 0.00 36.82 38.14 1irj h ILE 80 CO 0.02 0.03 0.18 0.24 -1.05 0.00 0.00 178.15 177.57 1irj h MET 81 N 0.00 0.00 0.00 0.16 2.86 -1.62 0.79 114.93 117.12 1irj h MET 81 Ca -0.00 0.00 -0.01 0.00 -2.06 0.00 0.00 59.70 57.63 1irj h MET 81 Cb 0.12 0.00 -0.00 0.00 0.06 0.00 0.00 31.60 31.78 1irj h MET 81 CO 0.00 0.00 -0.06 1.25 1.06 0.00 0.00 176.91 179.16 1irj h LEU 82 N 0.00 0.00 -1.00 1.22 5.85 -1.25 -1.60 115.31 118.53 1irj h LEU 82 Ca 0.02 0.00 -0.09 0.00 0.84 0.00 0.00 57.88 58.65 1irj h LEU 82 Cb 0.37 0.00 -0.01 0.00 0.37 0.00 0.00 40.66 41.39 1irj h LEU 82 CO -0.00 0.06 -0.23 0.24 -0.34 0.00 0.00 178.44 178.17 1irj h MET 83 N 0.00 0.45 -0.03 1.25 2.86 -1.04 -3.02 114.93 115.40 1irj h MET 83 Ca -0.00 -0.16 -0.21 0.00 -2.06 0.00 0.00 59.70 57.27 1irj h MET 83 Cb 0.11 -0.03 0.02 0.00 0.06 0.00 0.00 31.60 31.75 1irj h MET 83 CO 0.01 0.65 -0.79 0.00 1.06 0.00 0.00 176.91 177.85 1irj h ALA 84 N 1.36 0.14 0.00 6.32 0.00 -1.44 -3.03 119.26 122.61 1irj h ALA 84 Ca 0.06 -0.62 0.00 0.00 0.00 0.00 0.00 54.91 54.36 1irj h ALA 84 Cb 0.62 0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.45 1irj h ALA 84 CO 0.04 0.53 0.07 -2.13 0.00 0.00 0.00 179.25 177.76 1irj n ARG 85 N -4.04 0.06 0.00 0.00 0.63 -0.91 -5.16 116.66 107.23 1irj n ARG 85 Ca -0.10 0.53 0.08 0.00 -0.92 0.00 0.00 57.85 57.44 1irj n ARG 85 Cb 0.76 -1.76 0.07 0.00 0.45 0.00 0.00 32.46 31.97 1irj n ARG 85 CO 0.00 0.00 0.00 -0.11 -2.51 0.00 0.00 177.63 175.01