#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 2.85 -0.07 0.00 0.52 -1.26 -5.05 118.95 115.94 3hsf s ARG 2 Ca 0.00 -1.31 -0.28 0.00 -0.52 0.00 0.00 55.73 53.62 3hsf s ARG 2 Cb 0.00 -3.97 -0.02 0.00 0.52 0.00 0.00 34.95 31.48 3hsf s ARG 2 CO 0.00 -0.94 0.93 -1.25 0.02 0.00 0.00 175.30 174.06 3hsf s PRO 3 N 1.57 4.45 0.60 3.54 0.04 -1.26 -4.91 135.00 139.03 3hsf s PRO 3 Ca 0.04 1.27 0.34 0.00 0.04 0.00 0.00 61.00 62.69 3hsf s PRO 3 Cb -0.23 -3.51 1.93 0.00 0.04 0.00 0.00 34.50 32.74 3hsf s PRO 3 CO 0.06 -0.17 2.25 0.00 0.04 0.00 0.00 177.00 179.17 3hsf h ALA 4 N 6.98 1.29 -0.47 8.56 0.00 -2.00 -2.08 119.26 131.55 3hsf h ALA 4 Ca -0.36 -0.02 -0.13 0.00 0.00 0.00 0.00 54.91 54.41 3hsf h ALA 4 Cb 1.18 -0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.95 3hsf h ALA 4 CO 0.80 0.03 -0.20 0.35 0.00 0.00 0.00 179.25 180.23 3hsf h PHE 5 N 0.00 1.10 0.00 0.00 3.57 -1.99 -2.40 116.94 117.22 3hsf h PHE 5 Ca -0.00 -0.27 -0.11 0.00 3.53 0.00 0.00 57.97 61.12 3hsf h PHE 5 Cb 0.09 -0.26 -0.02 0.00 2.79 0.00 0.00 35.95 38.56 3hsf h PHE 5 CO 0.00 1.08 -0.53 0.28 -2.23 0.00 0.00 178.31 176.91 3hsf h VAL 6 N 0.81 1.03 -0.40 1.41 2.07 -1.79 -1.07 116.25 118.30 3hsf h VAL 6 Ca 0.11 -2.09 -0.04 0.00 0.82 0.00 0.00 66.70 65.49 3hsf h VAL 6 Cb 0.78 2.26 -0.02 0.00 -1.52 0.00 0.00 31.29 32.79 3hsf h VAL 6 CO 0.06 0.52 0.08 0.78 0.02 0.00 0.00 177.57 179.03 3hsf h ASN 7 N 0.00 0.62 1.00 0.57 4.21 -1.25 -2.14 115.58 118.59 3hsf h ASN 7 Ca -0.01 -0.25 -0.09 0.00 1.21 0.00 0.00 56.30 57.17 3hsf h ASN 7 Cb 1.22 -0.16 -0.01 0.00 -1.12 0.00 0.00 38.32 38.24 3hsf h ASN 7 CO 0.07 0.70 -0.42 0.07 -1.29 0.00 0.00 177.43 176.57 3hsf h LYS 8 N 0.50 0.00 0.41 0.81 2.10 -1.38 -3.18 116.57 115.83 3hsf h LYS 8 Ca 0.12 0.00 -0.02 0.00 -2.00 0.00 0.00 60.65 58.76 3hsf h LYS 8 Cb 0.34 0.00 -0.00 0.00 -0.90 0.00 0.00 32.23 31.67 3hsf h LYS 8 CO 0.00 0.42 -0.24 1.25 -2.00 0.00 0.00 179.45 178.88 3hsf h LEU 9 N 0.00 -0.59 -1.98 7.07 5.85 -0.56 -2.26 115.31 122.84 3hsf h LEU 9 Ca -0.00 0.03 -0.02 0.00 0.84 0.00 0.00 57.88 58.73 3hsf h LEU 9 Cb 1.03 0.17 -0.00 0.00 0.37 0.00 0.00 40.66 42.23 3hsf h LEU 9 CO 0.05 -0.38 -0.10 -0.50 -0.34 0.00 0.00 178.44 177.17 3hsf h TRP 10 N -0.61 0.00 -0.88 1.25 6.55 -1.48 -1.97 115.95 118.81 3hsf h TRP 10 Ca -0.05 0.00 -0.01 0.00 0.95 0.00 0.00 58.89 59.78 3hsf h TRP 10 Cb 0.50 0.00 -0.04 0.00 -0.86 0.00 0.00 29.16 28.75 3hsf h TRP 10 CO -0.08 0.10 0.50 1.03 -1.05 0.00 0.00 178.44 178.94 3hsf h SER 11 N 0.00 1.09 0.64 -3.49 0.87 -1.39 -1.20 113.55 110.08 3hsf h SER 11 Ca -0.00 -0.09 -0.21 0.00 -1.23 0.00 0.00 61.79 60.26 3hsf h SER 11 Cb 0.25 -0.28 -0.04 0.00 -0.44 0.00 0.00 62.40 61.90 3hsf h SER 11 CO 0.01 0.87 -1.50 0.23 -0.53 0.00 0.00 176.83 175.92 3hsf n MET 12 N -4.36 0.62 -0.19 2.24 2.81 -1.02 -3.94 117.12 113.28 3hsf n MET 12 Ca 0.09 0.25 0.06 0.00 -1.81 0.00 0.00 57.70 56.29 3hsf n MET 12 Cb 0.09 -1.81 0.16 0.00 -0.71 0.00 0.00 33.22 30.95 3hsf n MET 12 CO 0.00 0.00 0.00 0.28 1.51 0.00 0.00 175.97 177.76 3hsf n VAL 13 N -2.94 0.52 1.96 2.03 0.31 -0.77 -4.01 118.33 115.42 3hsf n VAL 13 Ca -0.12 -0.50 0.13 0.00 -0.01 0.00 0.00 64.34 63.85 3hsf n VAL 13 Cb 0.91 0.23 0.78 0.00 -0.91 0.00 0.00 33.84 34.84 3hsf n VAL 13 CO 0.00 0.00 0.00 -3.20 -1.32 0.00 0.00 176.83 172.31 3hsf n ASN 14 N 0.57 0.11 -2.04 4.52 4.05 -0.47 -4.58 115.26 117.43 3hsf n ASN 14 Ca 0.12 -1.18 -0.21 0.00 0.45 0.00 0.00 54.58 53.76 3hsf n ASN 14 Cb 0.32 -0.00 -0.05 0.00 1.23 0.00 0.00 39.78 41.28 3hsf n ASN 14 CO 0.00 0.00 0.00 -0.67 -3.05 0.00 0.00 177.26 173.54 3hsf n ASP 15 N -0.84 -5.67 0.00 1.20 2.03 -1.26 -4.90 116.55 107.12 3hsf n ASP 15 Ca 0.20 0.22 0.00 0.00 0.52 0.00 0.00 54.79 55.74 3hsf n ASP 15 Cb 0.11 -4.85 0.00 0.00 -0.72 0.00 0.00 41.12 35.66 3hsf n ASP 15 CO 0.00 0.00 0.00 1.17 -1.92 0.00 0.00 177.20 176.45 3hsf n LYS 16 N -2.72 0.00 -1.23 -0.67 3.00 -1.26 -3.99 118.16 111.29 3hsf n LYS 16 Ca -0.23 0.10 -0.27 0.00 -0.00 0.00 0.00 58.31 57.90 3hsf n LYS 16 Cb 0.68 -0.45 0.05 0.00 0.00 0.00 0.00 35.03 35.31 3hsf n LYS 16 CO 0.00 0.00 0.00 -1.13 0.00 0.00 0.00 177.40 176.27 3hsf n SER 17 N -1.75 7.10 0.00 3.14 3.41 -1.26 -4.13 113.62 120.13 3hsf n SER 17 Ca 0.00 -3.45 0.00 0.00 -0.26 0.00 0.00 58.87 55.16 3hsf n SER 17 Cb 0.00 -1.04 0.00 0.00 -0.26 0.00 0.00 64.21 62.91 3hsf n SER 17 CO 0.00 0.00 0.00 -0.46 -0.16 0.00 0.00 175.04 174.42 3hsf n ASN 18 N -0.21 0.00 0.24 4.04 0.23 -1.26 -5.01 115.26 113.28 3hsf n ASN 18 Ca 0.48 0.00 0.11 0.00 -0.53 0.00 0.00 54.58 54.64 3hsf n ASN 18 Cb 0.58 0.00 0.52 0.00 -2.08 0.00 0.00 39.78 38.80 3hsf n ASN 18 CO 0.00 0.00 0.00 -0.08 -0.93 0.00 0.00 177.26 176.25 3hsf h GLU 19 N 0.00 0.00 -0.41 -3.83 4.22 -1.72 -2.48 114.58 110.36 3hsf h GLU 19 Ca 0.00 0.00 0.00 0.00 0.08 0.00 0.00 59.36 59.44 3hsf h GLU 19 Cb 0.00 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.25 3hsf h GLU 19 CO 0.00 0.18 0.00 1.63 -2.18 0.00 0.00 179.01 178.64 3hsf n LYS 20 N -3.36 1.92 0.00 1.92 5.02 -1.26 -4.05 118.16 118.35 3hsf n LYS 20 Ca 0.00 -1.20 0.00 0.00 -2.02 0.00 0.00 58.31 55.09 3hsf n LYS 20 Cb 0.39 -1.35 0.00 0.00 -0.02 0.00 0.00 35.03 34.05 3hsf n LYS 20 CO 0.00 0.00 0.00 1.19 -0.52 0.00 0.00 177.40 178.07 3hsf n PHE 21 N 0.41 0.00 -3.66 2.13 3.72 -0.98 -4.85 117.46 114.22 3hsf n PHE 21 Ca 0.11 0.00 -0.10 0.00 -0.05 0.00 0.00 57.45 57.41 3hsf n PHE 21 Cb 0.34 0.00 -0.05 0.00 -0.94 0.00 0.00 39.48 38.83 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 -1.28 0.08 -0.20 4.37 2.07 -0.97 -4.36 121.20 120.91 3hsf s ILE 22 Ca 0.00 -0.64 -0.32 0.00 -1.41 0.00 0.00 60.65 58.28 3hsf s ILE 22 Cb 0.00 -1.16 0.15 0.00 0.13 0.00 0.00 42.46 41.57 3hsf s ILE 22 CO 0.00 -0.35 1.18 -1.38 -1.91 0.00 0.00 174.94 172.48 3hsf s HIS 23 N -3.67 -0.17 1.13 3.50 -3.43 -1.24 -4.46 115.29 106.95 3hsf s HIS 23 Ca 0.02 0.19 -0.16 0.00 -0.80 0.00 0.00 55.06 54.31 3hsf s HIS 23 Cb 0.02 0.50 0.25 0.00 -1.43 0.00 0.00 32.58 31.92 3hsf s HIS 23 CO -0.11 -0.21 1.09 -1.58 -2.00 0.00 0.00 174.74 171.93 3hsf s TRP 24 N -1.86 1.12 0.02 0.38 0.51 -1.26 -2.08 118.94 115.78 3hsf s TRP 24 Ca 0.07 0.72 -0.26 0.00 -2.12 0.00 0.00 56.10 54.51 3hsf s TRP 24 Cb -0.01 -3.34 -0.17 0.00 -0.81 0.00 0.00 33.47 29.14 3hsf s TRP 24 CO -0.04 -3.56 1.37 0.77 -0.51 0.00 0.00 176.95 174.97 3hsf h SER 25 N -2.37 -0.27 0.00 2.95 0.02 -1.40 -3.42 113.55 109.06 3hsf h SER 25 Ca -0.50 -0.18 0.00 0.00 -0.84 0.00 0.00 61.79 60.27 3hsf h SER 25 Cb 1.32 0.07 0.00 0.00 0.14 0.00 0.00 62.40 63.92 3hsf h SER 25 CO 0.44 0.04 0.00 0.41 -1.14 0.00 0.00 176.83 176.58 3hsf n THR 26 N -5.11 0.00 -2.35 -2.27 -1.04 -1.26 -4.98 114.28 97.27 3hsf n THR 26 Ca -0.09 0.00 -0.04 0.00 -2.04 0.00 0.00 64.05 61.88 3hsf n THR 26 Cb 0.23 0.00 0.06 0.00 -1.82 0.00 0.00 70.33 68.80 3hsf n THR 26 CO 0.00 0.00 0.00 -1.20 -0.64 0.00 0.00 175.07 173.23 3hsf n SER 27 N -2.84 2.23 0.00 8.00 7.64 -1.26 -5.00 113.62 122.40 3hsf n SER 27 Ca 0.00 -2.75 0.00 0.00 1.01 0.00 0.00 58.87 57.13 3hsf n SER 27 Cb 0.00 -0.41 0.00 0.00 -1.01 0.00 0.00 64.21 62.79 3hsf n SER 27 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 3hsf n GLY 28 N -0.44 0.29 1.82 0.23 0.00 -1.26 -5.09 105.19 100.75 3hsf n GLY 28 Ca 0.17 -0.69 0.00 0.00 0.00 0.00 0.00 46.02 45.50 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 0.00 0.00 -2.79 1.61 2.13 -1.26 -5.01 120.64 115.33 3hsf n GLU 29 Ca 0.00 0.00 -0.01 0.00 0.66 0.00 0.00 57.16 57.81 3hsf n GLU 29 Cb 0.00 -0.03 0.01 0.00 0.27 0.00 0.00 31.44 31.69 3hsf n GLU 29 CO 0.00 0.00 0.00 -1.13 -0.41 0.00 0.00 177.13 175.59 3hsf n SER 30 N -2.41 -0.92 -4.80 4.31 3.41 -1.26 -4.59 113.62 107.36 3hsf n SER 30 Ca 0.00 -1.46 -0.34 0.00 -0.26 0.00 0.00 58.87 56.81 3hsf n SER 30 Cb 0.00 1.49 -0.07 0.00 -0.26 0.00 0.00 64.21 65.37 3hsf n SER 30 CO 0.00 0.00 0.00 -0.63 -0.16 0.00 0.00 175.04 174.25 3hsf s ILE 31 N -2.27 4.90 -0.10 -1.33 1.01 -0.97 -0.99 121.20 121.45 3hsf s ILE 31 Ca 0.13 -0.25 0.02 0.00 0.00 0.00 0.00 60.65 60.55 3hsf s ILE 31 Cb -0.01 -3.21 0.01 0.00 0.01 0.00 0.00 42.46 39.26 3hsf s ILE 31 CO 0.03 0.42 -0.14 -0.69 0.00 0.00 0.00 174.94 174.56 3hsf s VAL 32 N -1.15 1.42 -0.45 2.92 1.01 -0.88 -2.78 120.40 120.49 3hsf s VAL 32 Ca 0.21 -0.60 -0.11 0.00 0.00 0.00 0.00 61.98 61.48 3hsf s VAL 32 Cb -0.12 -1.31 0.09 0.00 0.00 0.00 0.00 36.38 35.04 3hsf s VAL 32 CO 0.11 0.43 0.33 -0.69 0.00 0.00 0.00 175.10 175.28 3hsf s VAL 33 N 0.98 4.51 0.08 2.92 1.01 -1.05 -3.65 120.40 125.19 3hsf s VAL 33 Ca -0.07 -1.43 0.03 0.00 0.00 0.00 0.00 61.98 60.51 3hsf s VAL 33 Cb -0.15 -3.80 -0.24 0.00 0.00 0.00 0.00 36.38 32.19 3hsf s VAL 33 CO -0.01 -0.61 1.13 1.55 0.00 0.00 0.00 175.10 177.15 3hsf h PRO 34 N 8.53 0.11 -2.43 2.72 0.13 -1.83 -3.20 132.00 136.02 3hsf h PRO 34 Ca -0.24 -0.18 -0.57 0.00 -0.87 0.00 0.00 66.00 64.13 3hsf h PRO 34 Cb 1.09 0.07 -0.38 0.00 0.13 0.00 0.00 31.00 31.91 3hsf h PRO 34 CO 0.83 1.03 -0.91 -0.80 -0.23 0.00 0.00 178.00 177.92 3hsf s ASN 35 N -6.81 2.04 0.37 1.44 0.01 -1.26 -4.77 114.94 105.96 3hsf s ASN 35 Ca -0.02 -2.63 0.18 0.00 -0.71 0.00 0.00 52.86 49.68 3hsf s ASN 35 Cb 0.09 -0.36 0.68 0.00 0.41 0.00 0.00 41.25 42.07 3hsf s ASN 35 CO 0.84 -0.23 1.74 -0.09 -1.51 0.00 0.00 177.10 177.85 3hsf h ARG 36 N 6.27 0.00 -0.44 -0.60 2.43 -1.87 -2.33 114.38 117.84 3hsf h ARG 36 Ca 0.17 0.00 -0.07 0.00 -0.81 0.00 0.00 59.98 59.27 3hsf h ARG 36 Cb 0.94 0.00 -0.02 0.00 -0.42 0.00 0.00 29.97 30.47 3hsf h ARG 36 CO 0.31 0.39 -0.02 1.05 -1.51 0.00 0.00 179.97 180.19 3hsf h GLU 37 N 0.00 0.73 0.01 0.20 4.11 -1.98 -3.02 114.58 114.63 3hsf h GLU 37 Ca -0.00 -0.20 -0.30 0.00 0.07 0.00 0.00 59.36 58.93 3hsf h GLU 37 Cb 0.88 -0.08 -0.05 0.00 0.50 0.00 0.00 28.75 30.00 3hsf h GLU 37 CO 0.05 0.75 -1.73 0.54 0.07 0.00 0.00 179.01 178.69 3hsf n ARG 38 N -4.22 0.64 0.27 1.06 1.74 -1.18 -4.16 116.66 110.81 3hsf n ARG 38 Ca 0.02 0.29 -0.13 0.00 -0.77 0.00 0.00 57.85 57.27 3hsf n ARG 38 Cb 0.30 -1.79 -0.06 0.00 -1.02 0.00 0.00 32.46 29.89 3hsf n ARG 38 CO 0.00 0.00 0.00 0.35 -1.52 0.00 0.00 177.63 176.46 3hsf h PHE 39 N 0.00 -0.87 -1.07 -1.55 3.57 -1.37 -2.43 116.94 113.22 3hsf h PHE 39 Ca -0.30 -0.01 0.29 0.00 3.53 0.00 0.00 57.97 61.49 3hsf h PHE 39 Cb 2.02 0.31 -0.07 0.00 2.79 0.00 0.00 35.95 41.00 3hsf h PHE 39 CO 0.01 -0.48 0.73 0.28 -2.23 0.00 0.00 178.31 176.62 3hsf h VAL 40 N -0.77 0.48 0.30 1.41 2.07 -1.74 0.30 116.25 118.30 3hsf h VAL 40 Ca -0.07 -0.07 -0.01 0.00 0.82 0.00 0.00 66.70 67.36 3hsf h VAL 40 Cb 0.63 0.25 0.00 0.00 -1.52 0.00 0.00 31.29 30.65 3hsf h VAL 40 CO 0.05 0.04 -0.14 -0.61 0.02 0.00 0.00 177.57 176.93 3hsf h GLN 41 N 0.22 -0.39 -0.97 1.57 -0.00 -1.66 -2.53 115.11 111.35 3hsf h GLN 41 Ca 0.57 0.03 -0.34 0.00 -0.00 0.00 0.00 58.65 58.90 3hsf h GLN 41 Cb 1.79 0.09 -0.20 0.00 0.00 0.00 0.00 27.48 29.15 3hsf h GLN 41 CO -0.17 -0.26 0.43 0.39 0.00 0.00 0.00 178.83 179.22 3hsf n GLU 42 N -4.85 2.12 0.00 1.69 1.02 -0.94 -4.37 120.64 115.31 3hsf n GLU 42 Ca -0.05 -2.21 0.00 0.00 -0.02 0.00 0.00 57.16 54.88 3hsf n GLU 42 Cb 0.16 -1.88 0.00 0.00 -0.02 0.00 0.00 31.44 29.70 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 -0.58 0.00 -0.07 2.62 0.31 0.07 -4.77 118.33 115.91 3hsf n VAL 43 Ca 0.41 0.00 -0.12 0.00 -0.01 0.00 0.00 64.34 64.62 3hsf n VAL 43 Cb 1.32 0.00 -0.06 0.00 -0.91 0.00 0.00 33.84 34.19 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 0.43 0.00 7.52 5.85 -1.43 -3.14 115.31 124.54 3hsf h LEU 44 Ca 0.00 -0.41 -0.02 0.00 0.84 0.00 0.00 57.88 58.30 3hsf h LEU 44 Cb 0.00 -0.12 -0.00 0.00 0.37 0.00 0.00 40.66 40.91 3hsf h LEU 44 CO 0.00 0.74 -0.14 1.55 -0.34 0.00 0.00 178.44 180.25 3hsf h PRO 45 N 0.11 0.00 -0.95 5.25 0.13 -1.77 -2.10 132.00 132.68 3hsf h PRO 45 Ca 0.05 0.00 0.04 0.00 -0.87 0.00 0.00 66.00 65.22 3hsf h PRO 45 Cb 0.58 0.00 -0.06 0.00 0.13 0.00 0.00 31.00 31.65 3hsf h PRO 45 CO 0.03 0.07 0.62 0.87 -0.23 0.00 0.00 178.00 179.36 3hsf h LYS 46 N 0.00 1.13 0.00 0.86 1.79 -1.84 -3.21 116.57 115.31 3hsf h LYS 46 Ca -0.00 -0.07 -0.33 0.00 -2.18 0.00 0.00 60.65 58.07 3hsf h LYS 46 Cb 1.06 -0.26 -0.06 0.00 -1.58 0.00 0.00 32.23 31.39 3hsf h LYS 46 CO 0.01 0.75 -2.26 0.66 -1.08 0.00 0.00 179.45 177.53 3hsf n TYR 47 N -4.46 0.00 -2.77 -1.35 4.02 -1.23 -5.00 117.16 106.37 3hsf n TYR 47 Ca 0.13 0.00 -0.15 0.00 -0.01 0.00 0.00 57.90 57.87 3hsf n TYR 47 Cb 0.13 -0.88 0.07 0.00 -0.02 0.00 0.00 39.34 38.63 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 -2.93 -2.77 0.00 -0.72 3.72 -0.79 -5.07 117.46 108.91 3hsf n PHE 48 Ca -0.35 -1.41 0.00 0.00 -0.05 0.00 0.00 57.45 55.64 3hsf n PHE 48 Cb 1.00 -0.46 0.00 0.00 -0.94 0.00 0.00 39.48 39.08 3hsf n PHE 48 CO 0.00 0.00 0.00 1.63 -0.05 0.00 0.00 176.76 178.34 3hsf n LYS 49 N -2.13 0.00 -3.19 -1.08 4.76 -1.26 -4.54 118.16 110.71 3hsf n LYS 49 Ca 0.12 0.00 -0.22 0.00 -2.87 0.00 0.00 58.31 55.34 3hsf n LYS 49 Cb 0.43 -0.66 -0.06 0.00 -1.84 0.00 0.00 35.03 32.91 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 -2.70 0.08 -4.28 2.13 8.25 -1.26 -4.97 115.22 112.47 3hsf n HIS 50 Ca 0.00 -3.68 -0.21 0.00 -0.26 0.00 0.00 57.72 53.57 3hsf n HIS 50 Cb 0.44 -0.39 -0.12 0.00 1.12 0.00 0.00 29.99 31.05 3hsf n HIS 50 CO 0.00 0.00 0.00 0.45 0.64 0.00 0.00 176.34 177.43 3hsf s SER 51 N -1.72 2.32 0.27 0.41 0.15 -1.26 -5.14 113.70 108.72 3hsf s SER 51 Ca 0.37 -0.78 0.08 0.00 0.70 0.00 0.00 55.95 56.32 3hsf s SER 51 Cb 0.24 -0.11 -0.05 0.00 -1.71 0.00 0.00 66.02 64.38 3hsf s SER 51 CO -0.10 -0.06 -0.11 0.20 1.20 0.00 0.00 173.24 174.38 3hsf s ASN 52 N -2.34 3.01 0.51 5.45 0.01 -1.26 -4.85 114.94 115.47 3hsf s ASN 52 Ca 0.10 -1.12 0.25 0.00 -0.71 0.00 0.00 52.86 51.38 3hsf s ASN 52 Cb -0.07 -0.21 1.35 0.00 0.41 0.00 0.00 41.25 42.73 3hsf s ASN 52 CO 0.04 -0.21 1.95 2.19 -1.51 0.00 0.00 177.10 179.56 3hsf h PHE 53 N 2.31 0.10 -0.28 2.20 -5.15 -2.00 -0.37 116.94 113.76 3hsf h PHE 53 Ca -0.40 0.00 -0.04 0.00 -0.20 0.00 0.00 57.97 57.34 3hsf h PHE 53 Cb 1.24 -0.03 -0.01 0.00 0.22 0.00 0.00 35.95 37.36 3hsf h PHE 53 CO 0.73 0.04 0.03 0.00 -2.00 0.00 0.00 178.31 177.10 3hsf h ALA 54 N 1.67 0.37 -0.07 12.09 0.00 -2.00 -2.39 119.26 128.92 3hsf h ALA 54 Ca 0.33 -0.20 -0.04 0.00 0.00 0.00 0.00 54.91 54.99 3hsf h ALA 54 Cb 1.18 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 18.86 3hsf h ALA 54 CO -0.03 0.08 -0.15 1.03 0.00 0.00 0.00 179.25 180.18 3hsf h SER 55 N 0.27 0.10 0.08 0.00 0.87 -1.49 -2.60 113.55 110.80 3hsf h SER 55 Ca 0.08 -0.02 -0.00 0.00 -1.23 0.00 0.00 61.79 60.62 3hsf h SER 55 Cb 0.37 -0.03 0.00 0.00 -0.44 0.00 0.00 62.40 62.30 3hsf h SER 55 CO 0.01 0.27 -0.04 0.15 -0.53 0.00 0.00 176.83 176.68 3hsf h PHE 56 N 0.11 -0.10 -0.24 2.24 3.57 -0.94 -2.36 116.94 119.22 3hsf h PHE 56 Ca 0.02 -0.00 0.02 0.00 3.53 0.00 0.00 57.97 61.54 3hsf h PHE 56 Cb 0.33 0.03 -0.01 0.00 2.79 0.00 0.00 35.95 39.09 3hsf h PHE 56 CO 0.00 0.06 0.16 0.28 -2.23 0.00 0.00 178.31 176.59 3hsf h VAL 57 N -0.25 1.01 -0.28 1.41 2.07 -1.12 -2.31 116.25 116.78 3hsf h VAL 57 Ca -0.01 -0.08 -0.05 0.00 0.82 0.00 0.00 66.70 67.37 3hsf h VAL 57 Cb 0.21 0.75 -0.01 0.00 -1.52 0.00 0.00 31.29 30.72 3hsf h VAL 57 CO 0.02 0.04 -0.04 0.03 0.02 0.00 0.00 177.57 177.65 3hsf h ARG 58 N 0.24 0.52 -0.61 1.57 3.08 -1.09 -2.56 114.38 115.54 3hsf h ARG 58 Ca 0.10 -0.19 -0.00 0.00 0.07 0.00 0.00 59.98 59.96 3hsf h ARG 58 Cb 0.10 -0.04 -0.03 0.00 0.08 0.00 0.00 29.97 30.08 3hsf h ARG 58 CO -0.02 0.70 0.36 1.96 -1.07 0.00 0.00 179.97 181.90 3hsf h GLN 59 N 0.29 0.83 -0.90 0.04 1.08 -0.92 -1.64 115.11 113.89 3hsf h GLN 59 Ca 0.08 -0.08 -0.00 0.00 -1.45 0.00 0.00 58.65 57.19 3hsf h GLN 59 Cb 0.49 -0.17 -0.04 0.00 -0.05 0.00 0.00 27.48 27.71 3hsf h GLN 59 CO 0.02 0.60 0.55 -0.07 -0.95 0.00 0.00 178.83 178.98 3hsf h LEU 60 N 0.82 1.07 -0.61 1.46 3.38 -1.43 -1.63 115.31 118.37 3hsf h LEU 60 Ca 0.22 -0.06 0.00 0.00 0.09 0.00 0.00 57.88 58.13 3hsf h LEU 60 Cb -0.01 -0.27 0.00 0.00 0.09 0.00 0.00 40.66 40.47 3hsf h LEU 60 CO -0.04 0.81 0.00 0.78 0.09 0.00 0.00 178.44 180.08 3hsf h ASN 61 N 1.23 0.00 0.78 -0.43 -0.26 -1.06 -0.67 115.58 115.17 3hsf h ASN 61 Ca 0.32 0.00 -0.15 0.00 -0.56 0.00 0.00 56.30 55.91 3hsf h ASN 61 Cb -0.07 0.00 -0.03 0.00 -1.06 0.00 0.00 38.32 37.17 3hsf h ASN 61 CO -0.06 0.00 -1.32 -0.03 -1.06 0.00 0.00 177.43 174.96 3hsf h MET 62 N 0.00 0.00 0.00 0.81 4.05 -0.42 -3.40 114.93 115.98 3hsf h MET 62 Ca 0.00 0.00 -0.21 0.00 -0.28 0.00 0.00 59.70 59.21 3hsf h MET 62 Cb 0.66 0.00 -0.03 0.00 -0.80 0.00 0.00 31.60 31.43 3hsf h MET 62 CO 0.00 0.28 -1.16 1.88 0.23 0.00 0.00 176.91 178.14 3hsf h TYR 63 N 0.00 0.01 0.00 1.39 0.05 -1.30 -3.49 116.97 113.62 3hsf h TYR 63 Ca -0.14 -0.01 0.00 0.00 0.05 0.00 0.00 58.73 58.63 3hsf h TYR 63 Cb 1.53 -0.00 0.00 0.00 1.01 0.00 0.00 36.73 39.27 3hsf h TYR 63 CO 0.00 1.45 0.00 0.41 -1.05 0.00 0.00 178.16 178.97 3hsf n GLY 64 N 1.46 -0.77 3.11 3.88 0.00 -1.00 -5.13 105.19 106.73 3hsf n GLY 64 Ca -0.30 0.13 -0.32 0.00 0.00 0.00 0.00 46.02 45.53 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 0.00 2.59 -0.49 1.61 0.52 -0.29 -4.39 118.94 118.49 3hsf s TRP 65 Ca 0.00 -1.46 -0.13 0.00 0.02 0.00 0.00 56.10 54.53 3hsf s TRP 65 Cb 0.00 -1.80 0.10 0.00 -1.15 0.00 0.00 33.47 30.62 3hsf s TRP 65 CO 0.00 -0.72 0.40 -1.01 0.02 0.00 0.00 176.95 175.64 3hsf s HIS 66 N 1.21 3.30 1.10 -1.98 3.76 -0.90 -4.49 115.29 117.30 3hsf s HIS 66 Ca 0.02 -1.37 -0.18 0.00 -0.15 0.00 0.00 55.06 53.38 3hsf s HIS 66 Cb -0.14 -3.42 0.25 0.00 1.11 0.00 0.00 32.58 30.38 3hsf s HIS 66 CO -0.10 -0.93 1.19 -1.59 -0.85 0.00 0.00 174.74 172.47 3hsf s LYS 67 N 1.53 -0.45 -0.22 1.40 -2.85 -1.26 -3.27 119.74 114.61 3hsf s LYS 67 Ca 0.04 -0.19 -0.23 0.00 -1.00 0.00 0.00 55.97 54.59 3hsf s LYS 67 Cb -0.26 -1.70 -0.01 0.00 -2.06 0.00 0.00 37.83 33.79 3hsf s LYS 67 CO 0.03 -3.18 0.74 0.08 0.10 0.00 0.00 175.35 173.12 3hsf s VAL 68 N -3.35 4.91 -0.00 1.79 1.01 -1.24 -4.90 120.40 118.62 3hsf s VAL 68 Ca 0.72 1.40 -0.02 0.00 0.00 0.00 0.00 61.98 64.08 3hsf s VAL 68 Cb -0.08 -4.04 -0.01 0.00 0.00 0.00 0.00 36.38 32.25 3hsf s VAL 68 CO 0.55 0.00 0.47 -0.61 0.00 0.00 0.00 175.10 175.51 3hsf h GLN 69 N 7.64 -0.08 0.00 2.72 4.15 -1.96 -3.47 115.11 124.11 3hsf h GLN 69 Ca -0.26 0.01 -0.04 0.00 0.77 0.00 0.00 58.65 59.12 3hsf h GLN 69 Cb 1.12 0.02 -0.04 0.00 0.21 0.00 0.00 27.48 28.78 3hsf h GLN 69 CO 0.82 -0.05 -0.03 -3.47 -1.93 0.00 0.00 178.83 174.17 3hsf n ASP 70 N -2.45 -0.42 -4.56 -0.69 2.03 -1.26 -5.07 116.55 104.13 3hsf n ASP 70 Ca -0.01 -1.32 -0.43 0.00 0.52 0.00 0.00 54.79 53.56 3hsf n ASP 70 Cb 0.03 0.25 -0.01 0.00 -0.72 0.00 0.00 41.12 40.68 3hsf n ASP 70 CO 0.00 0.00 0.00 -0.69 -1.92 0.00 0.00 177.20 174.59 3hsf s VAL 71 N 0.03 4.21 -0.09 5.18 1.01 -1.26 -4.90 120.40 124.57 3hsf s VAL 71 Ca 0.02 -1.75 -0.08 0.00 0.00 0.00 0.00 61.98 60.17 3hsf s VAL 71 Cb 0.09 -5.12 0.03 0.00 0.00 0.00 0.00 36.38 31.38 3hsf s VAL 71 CO -0.03 -1.95 0.25 -0.54 0.00 0.00 0.00 175.10 172.83 3hsf s LYS 72 N 4.02 0.27 -0.04 2.72 1.02 -1.26 -5.08 119.74 121.39 3hsf s LYS 72 Ca 0.50 0.38 -0.04 0.00 0.02 0.00 0.00 55.97 56.84 3hsf s LYS 72 Cb 0.02 0.09 -0.02 0.00 -0.52 0.00 0.00 37.83 37.40 3hsf s LYS 72 CO 0.03 -0.06 0.22 0.77 -0.92 0.00 0.00 175.35 175.39 3hsf h SER 73 N 6.04 -0.11 0.00 2.83 0.02 -2.03 -3.49 113.55 116.81 3hsf h SER 73 Ca -0.29 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.67 3hsf h SER 73 Cb 1.19 0.03 0.00 0.00 0.14 0.00 0.00 62.40 63.75 3hsf h SER 73 CO 0.36 0.16 0.00 0.61 -1.14 0.00 0.00 176.83 176.82 3hsf n GLY 74 N 1.33 1.94 4.42 -3.77 0.00 -1.26 -5.01 105.19 102.84 3hsf n GLY 74 Ca -0.02 -0.52 0.00 0.00 0.00 0.00 0.00 46.02 45.48 3hsf n GLY 74 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 3hsf n SER 75 N 0.00 0.00 0.10 1.61 2.88 -1.26 -3.54 113.62 113.40 3hsf n SER 75 Ca 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.54 3hsf n SER 75 Cb 0.00 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.46 3hsf n SER 75 CO 0.00 0.00 0.00 0.80 -1.23 0.00 0.00 175.04 174.61 3hsf n MET 76 N 0.00 0.00 0.10 -1.46 0.00 -1.26 -5.00 117.12 109.50 3hsf n MET 76 Ca 0.00 0.00 -0.08 0.00 -0.00 0.00 0.00 57.70 57.62 3hsf n MET 76 Cb 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 33.22 33.17 3hsf n MET 76 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 175.97 177.22 3hsf h LEU 77 N 0.00 -0.28 -2.05 -0.89 6.46 -2.04 -3.49 115.31 113.02 3hsf h LEU 77 Ca 0.00 -0.16 0.01 0.00 -0.12 0.00 0.00 57.88 57.61 3hsf h LEU 77 Cb 0.00 0.07 -0.13 0.00 -0.73 0.00 0.00 40.66 39.87 3hsf h LEU 77 CO 0.00 0.23 -1.55 -0.24 -0.62 0.00 0.00 178.44 176.26 3hsf n SER 78 N -4.99 -0.61 -4.85 1.25 2.88 -1.23 -4.97 113.62 101.09 3hsf n SER 78 Ca -0.06 1.31 -0.34 0.00 -1.33 0.00 0.00 58.87 58.45 3hsf n SER 78 Cb 0.21 -5.15 -0.06 0.00 -0.75 0.00 0.00 64.21 58.46 3hsf n SER 78 CO 0.00 0.00 0.00 0.21 -1.23 0.00 0.00 175.04 174.02 3hsf s ASN 79 N -0.69 6.77 0.00 -3.46 2.47 -1.26 -4.82 114.94 113.95 3hsf s ASN 79 Ca -0.27 1.06 0.00 0.00 0.42 0.00 0.00 52.86 54.07 3hsf s ASN 79 Cb 0.02 -2.28 0.00 0.00 -1.45 0.00 0.00 41.25 37.54 3hsf s ASN 79 CO 0.78 0.01 0.00 -3.20 -3.72 0.00 0.00 177.10 170.97 3hsf n ASN 80 N 0.38 0.00 -4.64 -4.21 5.15 -1.26 -5.07 115.26 105.60 3hsf n ASN 80 Ca -0.02 0.00 -0.54 0.00 -0.60 0.00 0.00 54.58 53.42 3hsf n ASN 80 Cb 0.52 0.00 -0.07 0.00 -0.53 0.00 0.00 39.78 39.70 3hsf n ASN 80 CO 0.00 0.00 0.00 -0.67 1.40 0.00 0.00 177.26 177.99 3hsf n ASP 81 N 0.00 2.58 -3.17 1.20 -0.08 -1.26 -1.47 116.55 114.36 3hsf n ASP 81 Ca 0.00 0.90 -0.15 0.00 -1.51 0.00 0.00 54.79 54.03 3hsf n ASP 81 Cb 0.00 -1.22 0.07 0.00 2.34 0.00 0.00 41.12 42.31 3hsf n ASP 81 CO 0.00 0.00 0.00 -1.20 0.12 0.00 0.00 177.20 176.12 3hsf n SER 82 N 6.74 -3.88 -3.31 1.67 7.64 -1.26 -5.00 113.62 116.22 3hsf n SER 82 Ca 0.29 -0.60 -0.10 0.00 1.01 0.00 0.00 58.87 59.47 3hsf n SER 82 Cb 0.19 -4.77 -0.06 0.00 -1.01 0.00 0.00 64.21 58.57 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 -4.82 0.61 0.30 1.43 0.52 -0.54 -4.62 118.95 111.83 3hsf s ARG 83 Ca 0.18 -0.41 0.07 0.00 -0.52 0.00 0.00 55.73 55.05 3hsf s ARG 83 Cb -0.02 -0.41 -0.03 0.00 0.52 0.00 0.00 34.95 35.01 3hsf s ARG 83 CO 0.67 -1.14 0.29 -1.58 0.02 0.00 0.00 175.30 173.56 3hsf s TRP 84 N 1.88 3.04 -0.20 -0.53 0.52 -1.21 -4.92 118.94 117.53 3hsf s TRP 84 Ca 0.14 -0.21 -0.09 0.00 0.02 0.00 0.00 56.10 55.97 3hsf s TRP 84 Cb -0.12 -1.67 0.08 0.00 -1.15 0.00 0.00 33.47 30.61 3hsf s TRP 84 CO -0.13 0.29 0.45 -1.21 0.02 0.00 0.00 176.95 176.38 3hsf s GLU 85 N -3.96 0.40 -0.18 4.98 2.02 -1.26 -2.54 118.70 118.16 3hsf s GLU 85 Ca 0.38 0.97 -0.02 0.00 0.02 0.00 0.00 54.97 56.32 3hsf s GLU 85 Cb -0.07 0.19 -0.01 0.00 0.10 0.00 0.00 34.13 34.34 3hsf s GLU 85 CO 0.27 -0.20 -0.10 -0.06 0.02 0.00 0.00 175.26 175.19 3hsf s PHE 86 N 2.02 2.87 -0.08 1.61 0.08 -1.12 -3.60 117.98 119.77 3hsf s PHE 86 Ca -0.06 -0.93 0.01 0.00 0.12 0.00 0.00 56.93 56.07 3hsf s PHE 86 Cb -0.10 -1.97 -0.03 0.00 -0.57 0.00 0.00 43.02 40.35 3hsf s PHE 86 CO -0.14 -0.45 -0.10 -2.00 -0.10 0.00 0.00 175.22 172.42 3hsf s GLU 87 N 1.00 2.85 -0.17 0.44 2.12 -1.20 -2.29 118.70 121.43 3hsf s GLU 87 Ca -0.01 -0.62 -0.05 0.00 0.36 0.00 0.00 54.97 54.64 3hsf s GLU 87 Cb -0.15 -2.55 -0.03 0.00 0.26 0.00 0.00 34.13 31.66 3hsf s GLU 87 CO -0.01 0.54 0.01 1.21 -0.54 0.00 0.00 175.26 176.46 3hsf s ASN 88 N -0.48 5.18 -0.48 -1.70 2.47 -1.26 -2.13 114.94 116.54 3hsf s ASN 88 Ca 0.07 -0.04 0.08 0.00 0.42 0.00 0.00 52.86 53.38 3hsf s ASN 88 Cb -0.12 -1.87 0.37 0.00 -1.45 0.00 0.00 41.25 38.18 3hsf s ASN 88 CO 0.02 0.16 0.93 -0.62 -3.72 0.00 0.00 177.10 173.87 3hsf n GLU 89 N 3.59 2.57 -3.92 0.43 -0.58 -1.26 -5.03 120.64 116.44 3hsf n GLU 89 Ca -0.17 -4.32 -0.35 0.00 -0.42 0.00 0.00 57.16 51.90 3hsf n GLU 89 Cb 0.52 -2.03 -0.06 0.00 -0.57 0.00 0.00 31.44 29.30 3hsf n GLU 89 CO 0.00 0.00 0.00 1.03 -0.48 0.00 0.00 177.13 177.68 3hsf s ARG 90 N -3.22 3.40 -0.39 3.49 0.52 -1.26 -5.06 118.95 116.42 3hsf s ARG 90 Ca 0.45 -0.24 0.06 0.00 -0.52 0.00 0.00 55.73 55.47 3hsf s ARG 90 Cb 0.33 -3.11 0.17 0.00 0.52 0.00 0.00 34.95 32.86 3hsf s ARG 90 CO -0.12 0.73 0.50 -1.58 0.02 0.00 0.00 175.30 174.85 3hsf s HIS 91 N -1.15 -1.00 0.00 -0.53 2.46 -1.26 -5.27 115.29 108.53 3hsf s HIS 91 Ca 0.20 -0.32 0.00 0.00 0.47 0.00 0.00 55.06 55.42 3hsf s HIS 91 Cb -0.12 -0.05 0.00 0.00 -0.13 0.00 0.00 32.58 32.28 3hsf s HIS 91 CO 0.11 -1.07 0.07 0.00 -2.47 0.00 0.00 174.74 171.37