#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3hsf s ARG 2 N 0.00 1.32 -0.46 0.00 3.52 -1.26 -5.08 118.95 117.00 3hsf s ARG 2 Ca 0.00 -2.32 -0.19 0.00 -0.13 0.00 0.00 55.73 53.09 3hsf s ARG 2 Cb 0.00 -2.06 0.04 0.00 -1.56 0.00 0.00 34.95 31.37 3hsf s ARG 2 CO 0.00 -1.31 0.57 -1.25 -0.81 0.00 0.00 175.30 172.50 3hsf s PRO 3 N -0.17 3.15 0.50 5.12 0.04 -1.26 -4.91 135.00 137.47 3hsf s PRO 3 Ca 0.27 -0.72 0.16 0.00 0.04 0.00 0.00 61.00 60.74 3hsf s PRO 3 Cb -0.06 -4.02 1.19 0.00 0.04 0.00 0.00 34.50 31.65 3hsf s PRO 3 CO -0.14 -1.05 2.10 0.00 0.04 0.00 0.00 177.00 177.95 3hsf h ALA 4 N 8.88 1.88 -0.25 8.56 0.00 -1.99 -2.35 119.26 133.98 3hsf h ALA 4 Ca -0.27 -0.06 -0.00 0.00 0.00 0.00 0.00 54.91 54.58 3hsf h ALA 4 Cb 1.10 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.87 3hsf h ALA 4 CO 0.89 0.08 0.15 0.35 0.00 0.00 0.00 179.25 180.72 3hsf h PHE 5 N 0.00 0.34 -0.11 0.00 3.57 -2.00 -2.27 116.94 116.47 3hsf h PHE 5 Ca -0.00 -0.00 -0.08 0.00 3.53 0.00 0.00 57.97 61.41 3hsf h PHE 5 Cb 0.11 -0.11 -0.01 0.00 2.79 0.00 0.00 35.95 38.73 3hsf h PHE 5 CO 0.00 0.27 -0.31 0.28 -2.23 0.00 0.00 178.31 176.32 3hsf h VAL 6 N 0.31 1.26 -0.17 1.41 2.07 -1.86 -1.22 116.25 118.05 3hsf h VAL 6 Ca 0.09 -1.23 -0.02 0.00 0.82 0.00 0.00 66.70 66.36 3hsf h VAL 6 Cb 0.03 1.52 -0.01 0.00 -1.52 0.00 0.00 31.29 31.31 3hsf h VAL 6 CO -0.02 0.37 -0.00 0.78 0.02 0.00 0.00 177.57 178.72 3hsf h ASN 7 N 0.18 0.22 1.24 0.57 4.21 -1.07 -0.76 115.58 120.18 3hsf h ASN 7 Ca 0.03 -0.02 -0.10 0.00 1.21 0.00 0.00 56.30 57.41 3hsf h ASN 7 Cb 0.64 -0.06 -0.02 0.00 -1.12 0.00 0.00 38.32 37.77 3hsf h ASN 7 CO 0.05 0.27 -0.79 0.11 -1.29 0.00 0.00 177.43 175.78 3hsf h LYS 8 N 0.24 0.00 -0.56 0.81 1.57 -0.85 -3.31 116.57 114.47 3hsf h LYS 8 Ca 0.06 0.00 -0.06 0.00 -1.87 0.00 0.00 60.65 58.78 3hsf h LYS 8 Cb 0.17 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 32.46 3hsf h LYS 8 CO 0.00 0.34 0.11 1.25 -0.57 0.00 0.00 179.45 180.59 3hsf h LEU 9 N 0.00 0.87 -4.96 2.94 5.85 0.02 -3.11 115.31 116.92 3hsf h LEU 9 Ca -0.05 -0.25 -0.58 0.00 0.84 0.00 0.00 57.88 57.84 3hsf h LEU 9 Cb 1.37 -0.23 -0.13 0.00 0.37 0.00 0.00 40.66 42.05 3hsf h LEU 9 CO 0.05 0.89 1.41 0.79 -0.34 0.00 0.00 178.44 181.24 3hsf n TRP 10 N -4.37 1.89 0.00 1.25 8.01 -0.88 -2.50 117.44 120.85 3hsf n TRP 10 Ca 0.02 -2.34 0.00 0.00 -1.31 0.00 0.00 57.50 53.87 3hsf n TRP 10 Cb 0.25 -1.68 0.00 0.00 -2.01 0.00 0.00 31.31 27.87 3hsf n TRP 10 CO 0.00 0.00 0.00 0.43 -1.01 0.00 0.00 177.69 177.11 3hsf n SER 11 N 1.61 0.00 -0.02 -0.99 7.64 -1.18 -4.87 113.62 115.81 3hsf n SER 11 Ca 0.56 0.00 -0.05 0.00 1.01 0.00 0.00 58.87 60.40 3hsf n SER 11 Cb 0.44 0.36 -0.12 0.00 -1.01 0.00 0.00 64.21 63.88 3hsf n SER 11 CO 0.00 0.00 0.00 1.15 -3.01 0.00 0.00 175.04 173.18 3hsf n MET 12 N -2.43 0.64 0.30 1.43 -0.00 -1.20 -3.71 117.12 112.16 3hsf n MET 12 Ca 0.00 0.18 -0.13 0.00 -0.00 0.00 0.00 57.70 57.75 3hsf n MET 12 Cb 0.00 -1.73 -0.06 0.00 -0.00 0.00 0.00 33.22 31.43 3hsf n MET 12 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 175.97 176.25 3hsf h VAL 13 N 0.00 0.02 -1.01 3.17 2.07 -1.73 -3.22 116.25 115.56 3hsf h VAL 13 Ca -0.28 -0.41 -0.48 0.00 0.82 0.00 0.00 66.70 66.35 3hsf h VAL 13 Cb 1.85 0.03 -0.17 0.00 -1.52 0.00 0.00 31.29 31.47 3hsf h VAL 13 CO 0.05 0.00 0.35 -0.46 0.02 0.00 0.00 177.57 177.54 3hsf n ASN 14 N -5.31 6.40 -4.78 0.57 0.23 -1.26 -4.51 115.26 106.60 3hsf n ASN 14 Ca -0.10 -3.16 -0.23 0.00 -0.53 0.00 0.00 54.58 50.56 3hsf n ASN 14 Cb 0.32 -1.24 -0.05 0.00 -2.08 0.00 0.00 39.78 36.73 3hsf n ASN 14 CO 0.00 0.00 0.00 -0.62 -0.93 0.00 0.00 177.26 175.71 3hsf s ASP 15 N 0.45 5.30 0.27 0.53 2.15 -1.22 -4.85 116.67 119.31 3hsf s ASP 15 Ca 0.59 -0.33 0.24 0.00 0.43 0.00 0.00 52.55 53.48 3hsf s ASP 15 Cb 0.38 -1.28 0.31 0.00 -0.30 0.00 0.00 42.92 42.03 3hsf s ASP 15 CO -0.21 -0.02 1.40 0.11 -0.17 0.00 0.00 175.17 176.29 3hsf h LYS 16 N 1.68 0.00 0.20 4.34 1.57 -1.91 -3.14 116.57 119.30 3hsf h LYS 16 Ca -0.48 0.00 -0.31 0.00 -1.87 0.00 0.00 60.65 57.99 3hsf h LYS 16 Cb 1.24 0.00 0.03 0.00 0.08 0.00 0.00 32.23 33.57 3hsf h LYS 16 CO 0.61 0.00 -1.37 1.03 -0.57 0.00 0.00 179.45 179.15 3hsf h SER 17 N 0.00 0.72 -0.82 0.86 0.87 -1.95 -3.28 113.55 109.95 3hsf h SER 17 Ca 0.00 -0.75 -0.43 0.00 -1.23 0.00 0.00 61.79 59.37 3hsf h SER 17 Cb 0.91 -0.23 -0.25 0.00 -0.44 0.00 0.00 62.40 62.38 3hsf h SER 17 CO 0.00 1.58 0.45 0.59 -0.53 0.00 0.00 176.83 178.92 3hsf n ASN 18 N -3.67 3.59 -0.10 6.23 3.02 -1.25 -4.60 115.26 118.47 3hsf n ASN 18 Ca -0.14 -3.67 -0.11 0.00 -0.03 0.00 0.00 54.58 50.63 3hsf n ASN 18 Cb 1.06 -0.79 -0.03 0.00 -0.61 0.00 0.00 39.78 39.41 3hsf n ASN 18 CO 0.00 0.00 0.00 -0.08 -2.62 0.00 0.00 177.26 174.56 3hsf h GLU 19 N 1.06 0.49 0.00 3.52 4.57 -1.61 -0.81 114.58 121.80 3hsf h GLU 19 Ca 0.52 -0.14 0.00 0.00 -1.18 0.00 0.00 59.36 58.57 3hsf h GLU 19 Cb 2.43 -0.05 0.00 0.00 -0.16 0.00 0.00 28.75 30.96 3hsf h GLU 19 CO 0.93 0.60 0.00 1.17 -1.18 0.00 0.00 179.01 180.53 3hsf n LYS 20 N -4.63 0.43 -0.00 1.92 4.81 -1.26 -3.10 118.16 116.32 3hsf n LYS 20 Ca -0.03 0.04 0.07 0.00 -0.87 0.00 0.00 58.31 57.52 3hsf n LYS 20 Cb 0.22 -1.50 -0.10 0.00 0.02 0.00 0.00 35.03 33.67 3hsf n LYS 20 CO 0.00 0.00 0.00 1.19 1.17 0.00 0.00 177.40 179.76 3hsf n PHE 21 N -1.23 0.00 -3.64 5.64 3.72 -0.95 -4.79 117.46 116.21 3hsf n PHE 21 Ca 0.13 0.00 -0.06 0.00 -0.05 0.00 0.00 57.45 57.47 3hsf n PHE 21 Cb 0.18 -0.23 -0.07 0.00 -0.94 0.00 0.00 39.48 38.42 3hsf n PHE 21 CO 0.00 0.00 0.00 -1.50 -0.05 0.00 0.00 176.76 175.21 3hsf s ILE 22 N -2.74 0.00 0.05 4.37 2.07 -0.35 -4.39 121.20 120.21 3hsf s ILE 22 Ca -0.02 0.00 -0.27 0.00 -1.41 0.00 0.00 60.65 58.95 3hsf s ILE 22 Cb 0.09 -1.00 0.09 0.00 0.13 0.00 0.00 42.46 41.77 3hsf s ILE 22 CO 0.55 0.00 0.84 -1.38 -1.91 0.00 0.00 174.94 173.04 3hsf s HIS 23 N 0.51 -0.35 0.10 3.50 -3.43 -1.25 -4.27 115.29 110.10 3hsf s HIS 23 Ca 0.00 0.17 -0.25 0.00 -0.80 0.00 0.00 55.06 54.18 3hsf s HIS 23 Cb -0.05 0.56 -0.07 0.00 -1.43 0.00 0.00 32.58 31.60 3hsf s HIS 23 CO -0.10 -0.66 0.77 -1.58 -2.00 0.00 0.00 174.74 171.17 3hsf s TRP 24 N -3.28 3.82 0.01 0.38 0.52 -1.26 -2.50 118.94 116.63 3hsf s TRP 24 Ca 0.05 1.54 -0.06 0.00 0.02 0.00 0.00 56.10 57.66 3hsf s TRP 24 Cb -0.01 -2.79 -0.03 0.00 -1.15 0.00 0.00 33.47 29.49 3hsf s TRP 24 CO -0.08 0.39 0.94 1.03 0.02 0.00 0.00 176.95 179.25 3hsf h SER 25 N 5.02 -0.18 -1.40 2.95 0.87 -1.78 -3.46 113.55 115.58 3hsf h SER 25 Ca -0.45 0.01 -0.48 0.00 -1.23 0.00 0.00 61.79 59.63 3hsf h SER 25 Cb 1.21 0.05 -0.02 0.00 -0.44 0.00 0.00 62.40 63.19 3hsf h SER 25 CO 0.68 -0.11 -0.33 -0.89 -0.53 0.00 0.00 176.83 175.65 3hsf s THR 26 N -3.18 2.63 -0.70 2.23 2.01 -1.26 -4.98 115.64 112.39 3hsf s THR 26 Ca -0.03 -1.26 -0.26 0.00 0.31 0.00 0.00 61.69 60.45 3hsf s THR 26 Cb 0.00 -2.89 -0.12 0.00 0.01 0.00 0.00 72.50 69.50 3hsf s THR 26 CO 0.09 0.00 2.42 -0.24 -0.69 0.00 0.00 174.62 176.20 3hsf n SER 27 N -1.66 1.92 -2.51 3.53 2.88 -1.26 -3.93 113.62 112.58 3hsf n SER 27 Ca 0.05 -1.14 -0.04 0.00 -1.33 0.00 0.00 58.87 56.40 3hsf n SER 27 Cb 0.61 -1.62 -0.03 0.00 -0.75 0.00 0.00 64.21 62.42 3hsf n SER 27 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 3hsf n GLY 28 N 6.53 -4.88 1.19 0.46 0.00 -1.26 -5.00 105.19 102.22 3hsf n GLY 28 Ca 0.44 1.33 0.00 0.00 0.00 0.00 0.00 46.02 47.80 3hsf n GLY 28 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11 3hsf n GLU 29 N 1.32 0.00 -3.72 1.61 2.13 -1.25 -5.12 120.64 115.61 3hsf n GLU 29 Ca -0.30 0.00 -0.12 0.00 0.66 0.00 0.00 57.16 57.40 3hsf n GLU 29 Cb 0.46 0.00 -0.11 0.00 0.27 0.00 0.00 31.44 32.06 3hsf n GLU 29 CO 0.00 0.00 0.00 -1.54 -0.41 0.00 0.00 177.13 175.18 3hsf s SER 30 N -1.45 -0.45 0.43 4.31 1.04 -1.26 -4.50 113.70 111.81 3hsf s SER 30 Ca 0.00 0.83 -0.13 0.00 0.48 0.00 0.00 55.95 57.12 3hsf s SER 30 Cb 0.00 0.78 -0.07 0.00 0.10 0.00 0.00 66.02 66.82 3hsf s SER 30 CO 0.00 -0.16 0.84 -0.63 0.98 0.00 0.00 173.24 174.26 3hsf s ILE 31 N 0.76 4.68 0.06 -1.02 1.01 -0.78 -2.26 121.20 123.64 3hsf s ILE 31 Ca -0.04 0.88 0.07 0.00 0.00 0.00 0.00 60.65 61.56 3hsf s ILE 31 Cb -0.05 -3.70 -0.03 0.00 0.01 0.00 0.00 42.46 38.68 3hsf s ILE 31 CO -0.05 -0.51 -0.20 -0.69 0.00 0.00 0.00 174.94 173.48 3hsf s VAL 32 N -2.38 1.63 -0.69 2.92 1.01 -1.04 -2.37 120.40 119.49 3hsf s VAL 32 Ca 0.54 -1.27 0.05 0.00 0.00 0.00 0.00 61.98 61.30 3hsf s VAL 32 Cb -0.10 -1.44 0.17 0.00 0.00 0.00 0.00 36.38 35.01 3hsf s VAL 32 CO 0.28 0.12 0.49 -0.69 0.00 0.00 0.00 175.10 175.30 3hsf s VAL 33 N -0.90 2.80 0.38 2.92 1.01 -0.94 -3.85 120.40 121.82 3hsf s VAL 33 Ca 0.07 -4.22 0.25 0.00 0.00 0.00 0.00 61.98 58.08 3hsf s VAL 33 Cb -0.09 -2.85 0.27 0.00 0.00 0.00 0.00 36.38 33.71 3hsf s VAL 33 CO 0.02 -1.01 2.02 1.55 0.00 0.00 0.00 175.10 177.68 3hsf h PRO 34 N 5.42 0.00 -2.50 2.72 0.13 -1.83 -3.26 132.00 132.67 3hsf h PRO 34 Ca 0.15 0.00 -0.59 0.00 -0.87 0.00 0.00 66.00 64.69 3hsf h PRO 34 Cb 0.76 0.00 -0.39 0.00 0.13 0.00 0.00 31.00 31.50 3hsf h PRO 34 CO 0.71 0.15 -0.91 -0.80 -0.23 0.00 0.00 178.00 176.92 3hsf s ASN 35 N -6.25 2.12 0.14 1.44 0.01 -1.26 -4.75 114.94 106.38 3hsf s ASN 35 Ca -0.02 -2.92 -0.06 0.00 -0.71 0.00 0.00 52.86 49.14 3hsf s ASN 35 Cb 0.13 -0.55 -0.06 0.00 0.41 0.00 0.00 41.25 41.18 3hsf s ASN 35 CO 0.61 -0.20 1.35 -0.09 -1.51 0.00 0.00 177.10 177.26 3hsf h ARG 36 N 5.96 0.53 0.24 -0.60 2.43 -1.84 -1.61 114.38 119.49 3hsf h ARG 36 Ca 0.20 -0.48 -0.01 0.00 -0.81 0.00 0.00 59.98 58.88 3hsf h ARG 36 Cb 0.91 0.11 0.00 0.00 -0.42 0.00 0.00 29.97 30.58 3hsf h ARG 36 CO 0.38 1.11 -0.11 1.49 -1.51 0.00 0.00 179.97 181.33 3hsf h GLU 37 N 0.35 -0.31 -0.04 0.20 4.57 -1.94 -2.74 114.58 114.66 3hsf h GLU 37 Ca -0.06 0.02 -0.04 0.00 -1.18 0.00 0.00 59.36 58.11 3hsf h GLU 37 Cb 1.43 0.07 -0.01 0.00 -0.16 0.00 0.00 28.75 30.08 3hsf h GLU 37 CO 0.15 0.05 -0.15 0.00 -1.18 0.00 0.00 179.01 177.88 3hsf h ARG 38 N -0.77 0.07 0.11 1.92 -0.00 -1.98 -2.32 114.38 111.42 3hsf h ARG 38 Ca -0.03 -0.01 -0.01 0.00 -0.50 0.00 0.00 59.98 59.43 3hsf h ARG 38 Cb 0.50 -0.01 0.00 0.00 0.00 0.00 0.00 29.97 30.46 3hsf h ARG 38 CO 0.05 0.22 -0.05 0.35 0.00 0.00 0.00 179.97 180.54 3hsf h PHE 39 N 0.07 -0.14 -0.06 3.04 3.57 -1.23 -1.84 116.94 120.35 3hsf h PHE 39 Ca 0.01 -0.00 0.04 0.00 3.53 0.00 0.00 57.97 61.55 3hsf h PHE 39 Cb 0.31 0.05 -0.05 0.00 2.79 0.00 0.00 35.95 39.05 3hsf h PHE 39 CO 0.00 -0.09 -0.23 0.28 -2.23 0.00 0.00 178.31 176.05 3hsf h VAL 40 N -0.16 0.46 -0.45 1.41 2.07 -1.50 0.87 116.25 118.95 3hsf h VAL 40 Ca -0.02 0.00 0.13 0.00 0.82 0.00 0.00 66.70 67.63 3hsf h VAL 40 Cb 0.11 0.46 -0.02 0.00 -1.52 0.00 0.00 31.29 30.32 3hsf h VAL 40 CO 0.02 0.00 0.43 1.56 0.02 0.00 0.00 177.57 179.61 3hsf h GLN 41 N -0.33 0.00 0.00 1.57 1.08 -1.49 -2.39 115.11 113.55 3hsf h GLN 41 Ca 0.08 0.00 -0.08 0.00 -1.45 0.00 0.00 58.65 57.20 3hsf h GLN 41 Cb 0.44 0.00 -0.16 0.00 -0.05 0.00 0.00 27.48 27.71 3hsf h GLN 41 CO -0.25 0.00 -0.66 0.39 -0.95 0.00 0.00 178.83 177.36 3hsf n GLU 42 N -3.85 0.59 0.00 1.46 1.02 -0.55 -4.88 120.64 114.43 3hsf n GLU 42 Ca 0.08 -2.24 0.00 0.00 -0.02 0.00 0.00 57.16 54.98 3hsf n GLU 42 Cb 0.62 -0.72 0.00 0.00 -0.02 0.00 0.00 31.44 31.33 3hsf n GLU 42 CO 0.00 0.00 0.00 0.28 1.18 0.00 0.00 177.13 178.59 3hsf n VAL 43 N -0.27 0.00 -0.12 2.62 0.31 0.29 -4.79 118.33 116.38 3hsf n VAL 43 Ca 0.10 0.00 -0.10 0.00 -0.01 0.00 0.00 64.34 64.33 3hsf n VAL 43 Cb 0.88 0.00 -0.02 0.00 -0.91 0.00 0.00 33.84 33.79 3hsf n VAL 43 CO 0.00 0.00 0.00 0.25 -1.32 0.00 0.00 176.83 175.76 3hsf h LEU 44 N 0.00 0.51 0.00 7.52 5.85 -1.45 -2.70 115.31 125.05 3hsf h LEU 44 Ca 0.00 -0.21 0.00 0.00 0.84 0.00 0.00 57.88 58.51 3hsf h LEU 44 Cb 0.00 -0.13 0.00 0.00 0.37 0.00 0.00 40.66 40.90 3hsf h LEU 44 CO 0.00 0.58 -0.03 1.55 -0.34 0.00 0.00 178.44 180.21 3hsf h PRO 45 N 0.42 0.00 0.00 5.25 0.13 -1.83 -1.67 132.00 134.29 3hsf h PRO 45 Ca 0.11 0.00 -0.04 0.00 -0.87 0.00 0.00 66.00 65.20 3hsf h PRO 45 Cb 0.25 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 31.38 3hsf h PRO 45 CO -0.00 0.00 -0.19 0.87 -0.23 0.00 0.00 178.00 178.44 3hsf h LYS 46 N 0.00 0.00 0.00 0.86 1.57 -1.79 -3.27 116.57 113.94 3hsf h LYS 46 Ca 0.00 0.00 -0.00 0.00 -1.87 0.00 0.00 60.65 58.78 3hsf h LYS 46 Cb 0.82 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 33.13 3hsf h LYS 46 CO 0.00 0.19 -1.18 0.66 -0.57 0.00 0.00 179.45 178.55 3hsf n TYR 47 N -3.42 0.00 -3.81 -1.35 4.02 -1.17 -5.05 117.16 106.38 3hsf n TYR 47 Ca -0.00 0.00 -0.13 0.00 -0.01 0.00 0.00 57.90 57.76 3hsf n TYR 47 Cb 0.38 -0.09 -0.01 0.00 -0.02 0.00 0.00 39.34 39.60 3hsf n TYR 47 CO 0.00 0.00 0.00 1.19 -1.01 0.00 0.00 176.86 177.04 3hsf n PHE 48 N -1.67 -0.77 0.05 -0.72 3.01 -0.63 -5.09 117.46 111.64 3hsf n PHE 48 Ca -0.01 -1.10 0.00 0.00 1.01 0.00 0.00 57.45 57.35 3hsf n PHE 48 Cb 0.14 -0.20 0.00 0.00 -0.01 0.00 0.00 39.48 39.41 3hsf n PHE 48 CO 0.00 0.00 0.00 1.63 1.01 0.00 0.00 176.76 179.40 3hsf n LYS 49 N -1.01 0.00 -1.73 -1.08 4.76 -1.26 -4.66 118.16 113.18 3hsf n LYS 49 Ca -0.03 0.00 -0.19 0.00 -2.87 0.00 0.00 58.31 55.23 3hsf n LYS 49 Cb 0.29 -0.27 0.06 0.00 -1.84 0.00 0.00 35.03 33.27 3hsf n LYS 49 CO 0.00 0.00 0.00 0.72 -1.37 0.00 0.00 177.40 176.75 3hsf n HIS 50 N -3.19 2.26 -4.72 2.13 8.25 -1.26 -5.01 115.22 113.68 3hsf n HIS 50 Ca 0.00 -2.11 -0.33 0.00 -0.26 0.00 0.00 57.72 55.02 3hsf n HIS 50 Cb 0.12 -0.36 -0.13 0.00 1.12 0.00 0.00 29.99 30.73 3hsf n HIS 50 CO 0.00 0.00 0.00 -1.12 0.64 0.00 0.00 176.34 175.86 3hsf s SER 51 N -3.46 4.22 0.45 0.41 0.01 -1.26 -5.09 113.70 108.98 3hsf s SER 51 Ca 0.49 -0.23 0.07 0.00 1.31 0.00 0.00 55.95 57.59 3hsf s SER 51 Cb 0.41 -1.43 -0.02 0.00 0.21 0.00 0.00 66.02 65.18 3hsf s SER 51 CO 0.02 0.23 0.27 0.20 0.41 0.00 0.00 173.24 174.37 3hsf s ASN 52 N -0.00 4.60 0.35 2.44 0.01 -1.26 -4.76 114.94 116.32 3hsf s ASN 52 Ca -0.03 -1.08 0.10 0.00 -0.71 0.00 0.00 52.86 51.15 3hsf s ASN 52 Cb -0.14 -0.22 0.85 0.00 0.41 0.00 0.00 41.25 42.16 3hsf s ASN 52 CO 0.04 -0.73 1.83 2.19 -1.51 0.00 0.00 177.10 178.91 3hsf h PHE 53 N 1.16 0.85 -0.72 2.20 -0.00 -2.00 -0.81 116.94 117.63 3hsf h PHE 53 Ca -0.41 0.03 -0.06 0.00 -0.00 0.00 0.00 57.97 57.52 3hsf h PHE 53 Cb 1.27 -0.26 -0.03 0.00 -0.00 0.00 0.00 35.95 36.93 3hsf h PHE 53 CO 0.74 0.24 0.20 0.00 -0.00 0.00 0.00 178.31 179.49 3hsf h ALA 54 N 1.61 0.98 -0.10 12.09 0.00 -2.00 -2.39 119.26 129.46 3hsf h ALA 54 Ca 0.51 -0.24 -0.13 0.00 0.00 0.00 0.00 54.91 55.05 3hsf h ALA 54 Cb 0.92 -0.28 -0.01 0.00 0.00 0.00 0.00 17.79 18.42 3hsf h ALA 54 CO -0.27 0.67 -0.51 1.03 0.00 0.00 0.00 179.25 180.17 3hsf h SER 55 N 1.08 0.29 -0.32 0.00 0.87 -1.55 -2.48 113.55 111.45 3hsf h SER 55 Ca 0.23 -0.14 -0.06 0.00 -1.23 0.00 0.00 61.79 60.58 3hsf h SER 55 Cb 0.34 -0.08 -0.01 0.00 -0.44 0.00 0.00 62.40 62.21 3hsf h SER 55 CO -0.00 0.75 -0.06 0.15 -0.53 0.00 0.00 176.83 177.14 3hsf h PHE 56 N 0.21 0.66 -0.08 2.24 3.04 -1.11 -2.50 116.94 119.40 3hsf h PHE 56 Ca 0.01 -0.14 -0.06 0.00 3.98 0.00 0.00 57.97 61.76 3hsf h PHE 56 Cb 0.97 -0.16 -0.01 0.00 2.56 0.00 0.00 35.95 39.30 3hsf h PHE 56 CO 0.02 0.76 -0.24 0.28 -2.02 0.00 0.00 178.31 177.11 3hsf h VAL 57 N 0.37 1.21 -0.52 1.41 2.07 -1.38 -2.44 116.25 116.97 3hsf h VAL 57 Ca 0.08 -1.00 -0.04 0.00 0.82 0.00 0.00 66.70 66.56 3hsf h VAL 57 Cb 0.53 1.42 -0.02 0.00 -1.52 0.00 0.00 31.29 31.71 3hsf h VAL 57 CO 0.03 0.30 0.18 0.03 0.02 0.00 0.00 177.57 178.13 3hsf h ARG 58 N 0.13 0.80 -0.63 1.57 2.47 -1.13 -1.59 114.38 116.01 3hsf h ARG 58 Ca 0.02 -0.16 -0.05 0.00 -1.26 0.00 0.00 59.98 58.53 3hsf h ARG 58 Cb 0.51 -0.12 -0.03 0.00 -1.65 0.00 0.00 29.97 28.68 3hsf h ARG 58 CO 0.04 0.72 0.20 1.96 0.56 0.00 0.00 179.97 183.45 3hsf h GLN 59 N 0.71 0.97 0.00 0.04 1.08 -1.07 -1.91 115.11 114.93 3hsf h GLN 59 Ca 0.17 -0.20 -0.02 0.00 -1.45 0.00 0.00 58.65 57.15 3hsf h GLN 59 Cb 0.24 -0.14 -0.00 0.00 -0.05 0.00 0.00 27.48 27.53 3hsf h GLN 59 CO -0.01 0.85 -0.10 -0.07 -0.95 0.00 0.00 178.83 178.56 3hsf h LEU 60 N 0.90 0.00 -0.06 1.46 3.38 -1.11 -2.70 115.31 117.17 3hsf h LEU 60 Ca 0.20 0.00 -0.03 0.00 0.09 0.00 0.00 57.88 58.14 3hsf h LEU 60 Cb 0.28 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.03 3hsf h LEU 60 CO -0.01 0.10 -0.09 0.78 0.09 0.00 0.00 178.44 179.31 3hsf h ASN 61 N 0.00 0.19 0.00 -0.43 4.21 -0.52 -1.49 115.58 117.54 3hsf h ASN 61 Ca -0.00 -0.53 0.00 0.00 1.21 0.00 0.00 56.30 56.98 3hsf h ASN 61 Cb 0.17 -0.05 0.00 0.00 -1.12 0.00 0.00 38.32 37.32 3hsf h ASN 61 CO 0.01 0.68 0.00 0.24 -1.29 0.00 0.00 177.43 177.07 3hsf h MET 62 N -0.30 0.00 0.00 0.81 2.86 -1.12 -2.25 114.93 114.93 3hsf h MET 62 Ca 0.01 0.00 -0.17 0.00 -2.06 0.00 0.00 59.70 57.48 3hsf h MET 62 Cb 0.63 0.00 -0.03 0.00 0.06 0.00 0.00 31.60 32.26 3hsf h MET 62 CO 0.02 0.00 -2.04 0.66 1.06 0.00 0.00 176.91 176.61 3hsf n TYR 63 N -2.69 0.00 0.00 -0.22 4.01 -1.16 -5.04 117.16 112.06 3hsf n TYR 63 Ca -0.02 0.00 0.00 0.00 -0.16 0.00 0.00 57.90 57.72 3hsf n TYR 63 Cb 0.05 -0.66 0.00 0.00 -0.31 0.00 0.00 39.34 38.42 3hsf n TYR 63 CO 0.00 0.00 0.00 0.41 -0.46 0.00 0.00 176.86 176.81 3hsf n GLY 64 N 1.68 0.76 2.60 2.72 0.00 -0.67 -4.90 105.19 107.38 3hsf n GLY 64 Ca -0.17 -0.71 -0.29 0.00 0.00 0.00 0.00 46.02 44.85 3hsf n GLY 64 CO 0.00 0.00 0.00 -0.98 0.00 0.00 0.00 173.32 172.34 3hsf s TRP 65 N -1.25 0.81 -0.16 1.61 0.52 -0.65 -3.46 118.94 116.36 3hsf s TRP 65 Ca 0.00 -1.22 -0.06 0.00 0.02 0.00 0.00 56.10 54.84 3hsf s TRP 65 Cb 0.00 -1.18 0.07 0.00 -1.15 0.00 0.00 33.47 31.22 3hsf s TRP 65 CO 0.00 -0.84 0.33 -1.01 0.02 0.00 0.00 176.95 175.45 3hsf s HIS 66 N 1.86 -0.57 0.00 -1.98 3.76 -0.95 -4.63 115.29 112.78 3hsf s HIS 66 Ca 0.10 1.19 0.00 0.00 -0.15 0.00 0.00 55.06 56.20 3hsf s HIS 66 Cb -0.17 0.12 0.00 0.00 1.11 0.00 0.00 32.58 33.64 3hsf s HIS 66 CO -0.31 -0.39 0.00 0.36 -0.85 0.00 0.00 174.74 173.56 3hsf n LYS 67 N 5.16 0.00 -1.78 1.40 2.85 -1.12 -4.10 118.16 120.58 3hsf n LYS 67 Ca -0.10 0.00 -0.03 0.00 -1.05 0.00 0.00 58.31 57.13 3hsf n LYS 67 Cb 0.50 0.00 -0.00 0.00 -0.65 0.00 0.00 35.03 34.88 3hsf n LYS 67 CO 0.00 0.00 0.00 1.33 -0.05 0.00 0.00 177.40 178.68 3hsf n VAL 68 N 0.00 0.00 -2.98 0.58 0.24 -1.26 -0.42 118.33 114.49 3hsf n VAL 68 Ca 0.00 -0.22 -0.37 0.00 -2.04 0.00 0.00 64.34 61.71 3hsf n VAL 68 Cb 0.00 -0.41 -0.01 0.00 -1.47 0.00 0.00 33.84 31.95 3hsf n VAL 68 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 3hsf n GLN 69 N -0.58 4.21 -3.40 7.34 10.64 -1.26 -4.86 117.38 129.46 3hsf n GLN 69 Ca -0.00 -4.65 -0.26 0.00 -1.83 0.00 0.00 57.00 50.25 3hsf n GLN 69 Cb 0.06 -2.42 -0.09 0.00 -0.86 0.00 0.00 30.24 26.94 3hsf n GLN 69 CO 0.00 0.00 0.00 -3.47 -1.83 0.00 0.00 177.06 171.76 3hsf n ASP 70 N 0.66 0.65 0.00 2.61 -0.08 -1.26 -5.05 116.55 114.08 3hsf n ASP 70 Ca 0.33 -2.70 0.00 0.00 -1.51 0.00 0.00 54.79 50.91 3hsf n ASP 70 Cb 0.34 -0.62 0.00 0.00 2.34 0.00 0.00 41.12 43.17 3hsf n ASP 70 CO 0.00 0.00 0.00 0.52 0.12 0.00 0.00 177.20 177.84 3hsf n VAL 71 N 2.04 0.00 0.05 5.18 0.31 -1.26 -3.14 118.33 121.51 3hsf n VAL 71 Ca 0.26 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.59 3hsf n VAL 71 Cb 0.47 0.00 0.00 0.00 -0.91 0.00 0.00 33.84 33.40 3hsf n VAL 71 CO 0.00 0.00 0.00 2.29 -1.32 0.00 0.00 176.83 177.80 3hsf n LYS 72 N 0.00 0.00 -0.06 5.55 2.85 -1.26 -4.96 118.16 120.29 3hsf n LYS 72 Ca 0.00 0.00 -0.04 0.00 -1.05 0.00 0.00 58.31 57.22 3hsf n LYS 72 Cb 0.00 -0.09 -0.03 0.00 -0.65 0.00 0.00 35.03 34.25 3hsf n LYS 72 CO 0.00 0.00 0.00 0.66 -0.05 0.00 0.00 177.40 178.01 3hsf h SER 73 N 0.00 0.00 0.00 -5.58 4.64 -1.94 -3.48 113.55 107.19 3hsf h SER 73 Ca 0.00 -0.25 0.00 0.00 -0.47 0.00 0.00 61.79 61.07 3hsf h SER 73 Cb 0.00 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.09 3hsf h SER 73 CO 0.00 0.66 0.00 0.61 -0.87 0.00 0.00 176.83 177.23 3hsf n GLY 74 N 1.72 2.06 2.57 -0.77 0.00 -1.19 -4.26 105.19 105.32 3hsf n GLY 74 Ca -0.04 -0.26 -0.12 0.00 0.00 0.00 0.00 46.02 45.61 3hsf n GLY 74 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 3hsf n SER 75 N 3.97 -1.41 -2.83 1.61 3.41 -1.26 -5.02 113.62 112.09 3hsf n SER 75 Ca 0.00 -3.50 -0.09 0.00 -0.26 0.00 0.00 58.87 55.02 3hsf n SER 75 Cb 0.00 1.18 0.02 0.00 -0.26 0.00 0.00 64.21 65.14 3hsf n SER 75 CO 0.00 0.00 0.00 1.15 -0.16 0.00 0.00 175.04 176.03 3hsf n MET 76 N 0.35 0.66 -0.05 4.33 -0.00 -1.26 -5.01 117.12 116.14 3hsf n MET 76 Ca 0.12 -2.06 -0.11 0.00 -0.00 0.00 0.00 57.70 55.65 3hsf n MET 76 Cb 0.69 -1.46 -0.05 0.00 -0.00 0.00 0.00 33.22 32.40 3hsf n MET 76 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 175.97 175.90 3hsf h LEU 77 N 4.43 0.25 0.00 3.17 4.07 -1.95 -3.45 115.31 121.83 3hsf h LEU 77 Ca -0.03 -0.17 0.00 0.00 0.08 0.00 0.00 57.88 57.75 3hsf h LEU 77 Cb 1.04 -0.06 0.00 0.00 1.08 0.00 0.00 40.66 42.71 3hsf h LEU 77 CO 0.24 0.35 0.00 -0.24 -1.08 0.00 0.00 178.44 177.71 3hsf n SER 78 N -4.84 0.00 -2.61 -0.43 2.88 -1.26 -5.06 113.62 102.30 3hsf n SER 78 Ca -0.04 0.00 -0.05 0.00 -1.33 0.00 0.00 58.87 57.45 3hsf n SER 78 Cb 0.13 0.00 -0.04 0.00 -0.75 0.00 0.00 64.21 63.54 3hsf n SER 78 CO 0.00 0.00 0.00 0.59 -1.23 0.00 0.00 175.04 174.40 3hsf n ASN 79 N 0.00 -1.48 -0.01 -3.46 5.03 -1.26 -4.97 115.26 109.10 3hsf n ASN 79 Ca 0.00 1.38 0.05 0.00 0.87 0.00 0.00 54.58 56.88 3hsf n ASN 79 Cb 0.00 -5.04 -0.11 0.00 -1.02 0.00 0.00 39.78 33.62 3hsf n ASN 79 CO 0.00 0.00 0.00 -0.46 -1.83 0.00 0.00 177.26 174.97 3hsf n ASN 80 N 1.80 1.88 -3.84 6.41 6.94 -1.26 -4.98 115.26 122.21 3hsf n ASN 80 Ca -0.37 0.00 -0.10 0.00 -0.02 0.00 0.00 54.58 54.09 3hsf n ASN 80 Cb 0.57 1.51 -0.06 0.00 -2.36 0.00 0.00 39.78 39.44 3hsf n ASN 80 CO 0.00 0.00 0.00 -1.81 -1.03 0.00 0.00 177.26 174.42 3hsf s ASP 81 N -3.71 -0.08 -1.73 0.53 1.01 -1.26 -4.89 116.67 106.54 3hsf s ASP 81 Ca -0.05 -0.66 0.00 0.00 0.71 0.00 0.00 52.55 52.55 3hsf s ASP 81 Cb 0.08 0.48 0.00 0.00 1.01 0.00 0.00 42.92 44.49 3hsf s ASP 81 CO 0.56 -0.93 0.00 -1.20 0.21 0.00 0.00 175.17 173.81 3hsf n SER 82 N -0.24 -5.47 -3.31 0.27 7.64 -1.26 -4.93 113.62 106.32 3hsf n SER 82 Ca -0.10 0.10 -0.11 0.00 1.01 0.00 0.00 58.87 59.77 3hsf n SER 82 Cb 0.63 -4.55 -0.05 0.00 -1.01 0.00 0.00 64.21 59.23 3hsf n SER 82 CO 0.00 0.00 0.00 -0.13 -3.01 0.00 0.00 175.04 171.90 3hsf s ARG 83 N -4.64 0.71 0.32 1.43 1.81 -1.26 -4.56 118.95 112.75 3hsf s ARG 83 Ca 0.00 -0.67 0.09 0.00 -1.72 0.00 0.00 55.73 53.43 3hsf s ARG 83 Cb 0.00 -0.45 -0.06 0.00 -0.45 0.00 0.00 34.95 33.99 3hsf s ARG 83 CO 0.00 -1.20 -0.10 -1.58 -0.68 0.00 0.00 175.30 171.74 3hsf s TRP 84 N 1.55 2.26 -0.13 -0.53 0.52 -1.23 -4.96 118.94 116.43 3hsf s TRP 84 Ca 0.17 -0.52 -0.19 0.00 0.02 0.00 0.00 56.10 55.57 3hsf s TRP 84 Cb -0.12 -1.25 0.05 0.00 -1.15 0.00 0.00 33.47 31.00 3hsf s TRP 84 CO -0.04 0.53 0.49 -1.83 0.02 0.00 0.00 176.95 176.12 3hsf s GLU 85 N -3.62 0.69 0.06 4.98 -1.05 -1.26 -2.22 118.70 116.27 3hsf s GLU 85 Ca 0.31 0.42 0.01 0.00 -0.15 0.00 0.00 54.97 55.56 3hsf s GLU 85 Cb 0.02 0.33 -0.04 0.00 -0.44 0.00 0.00 34.13 34.00 3hsf s GLU 85 CO 0.15 -0.14 -0.05 -0.06 0.95 0.00 0.00 175.26 176.11 3hsf s PHE 86 N -0.35 0.65 0.21 4.83 0.08 -1.00 -2.77 117.98 119.63 3hsf s PHE 86 Ca -0.05 -0.85 -0.22 0.00 0.12 0.00 0.00 56.93 55.93 3hsf s PHE 86 Cb -0.03 -0.42 0.05 0.00 -0.57 0.00 0.00 43.02 42.05 3hsf s PHE 86 CO 0.03 -0.22 0.64 -2.00 -0.10 0.00 0.00 175.22 173.57 3hsf s GLU 87 N -3.20 1.48 1.36 0.44 -6.30 0.44 -1.87 118.70 111.04 3hsf s GLU 87 Ca 0.03 -0.68 -0.20 0.00 -2.50 0.00 0.00 54.97 51.61 3hsf s GLU 87 Cb 0.02 0.60 0.35 0.00 0.00 0.00 0.00 34.13 35.09 3hsf s GLU 87 CO -0.05 -0.66 0.96 1.21 0.02 0.00 0.00 175.26 176.74 3hsf s ASN 88 N -2.82 -0.53 0.61 -1.70 2.47 -1.26 -2.23 114.94 109.47 3hsf s ASN 88 Ca 0.05 0.99 0.33 0.00 0.42 0.00 0.00 52.86 54.65 3hsf s ASN 88 Cb -0.03 -1.45 1.95 0.00 -1.45 0.00 0.00 41.25 40.27 3hsf s ASN 88 CO -0.05 -5.06 2.26 -0.08 -3.72 0.00 0.00 177.10 170.46 3hsf h GLU 89 N -3.21 0.00 -2.23 0.43 4.81 -1.90 -3.43 114.58 109.05 3hsf h GLU 89 Ca -0.48 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 58.75 3hsf h GLU 89 Cb 1.34 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.72 3hsf h GLU 89 CO 0.34 0.00 -0.57 2.89 -0.73 0.00 0.00 179.01 180.94 3hsf n ARG 90 N -3.64 -2.53 0.00 1.92 -4.01 -1.26 -5.03 116.66 102.10 3hsf n ARG 90 Ca -0.03 1.95 0.00 0.00 -1.04 0.00 0.00 57.85 58.73 3hsf n ARG 90 Cb 0.11 -2.37 0.00 0.00 -3.04 0.00 0.00 32.46 27.16 3hsf n ARG 90 CO 0.00 0.00 0.00 -2.39 -3.04 0.00 0.00 177.63 172.20 3hsf n HIS 91 N -1.84 0.00 -0.44 2.89 1.44 -1.26 -5.17 115.22 110.84 3hsf n HIS 91 Ca 0.00 0.00 0.00 0.00 -2.01 0.00 0.00 57.72 55.71 3hsf n HIS 91 Cb 0.21 0.22 0.00 0.00 0.12 0.00 0.00 29.99 30.54 3hsf n HIS 91 CO 0.00 0.00 0.00 0.00 -2.81 0.00 0.00 176.34 173.53