#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3hsf n ARG 2 N 0.00 0.81 -3.06 0.00 1.85 -1.26 -5.13 116.66 109.88 3hsf n ARG 2 Ca 0.00 -1.72 -0.40 0.00 -1.00 0.00 0.00 57.85 54.73 3hsf n ARG 2 Cb 0.00 -1.26 -0.05 0.00 -1.05 0.00 0.00 32.46 30.11 3hsf n ARG 2 CO 0.00 0.00 0.00 -1.25 -0.01 0.00 0.00 177.63 176.37 3hsf s PRO 3 N 0.53 4.37 0.50 2.89 0.04 -1.26 -4.94 135.00 137.14 3hsf s PRO 3 Ca 0.28 0.82 0.28 0.00 0.04 0.00 0.00 61.00 62.42 3hsf s PRO 3 Cb 0.25 -3.49 1.32 0.00 0.04 0.00 0.00 34.50 32.62 3hsf s PRO 3 CO -0.18 -0.03 2.00 0.00 0.04 0.00 0.00 177.00 178.82 3hsf h ALA 4 N 6.96 1.16 -0.26 8.56 0.00 -2.00 -2.57 119.26 131.11 3hsf h ALA 4 Ca -0.38 -0.13 -0.11 0.00 0.00 0.00 0.00 54.91 54.29 3hsf h ALA 4 Cb 1.18 -0.02 -0.00 0.00 0.00 0.00 0.00 17.79 18.94 3hsf h ALA 4 CO 0.77 0.17 -0.29 0.35 0.00 0.00 0.00 179.25 180.26 3hsf h PHE 5 N 0.00 0.78 0.00 0.00 3.57 -1.99 -2.40 116.94 116.91 3hsf h PHE 5 Ca -0.00 -0.24 -0.13 0.00 3.53 0.00 0.00 57.97 61.13 3hsf h PHE 5 Cb 0.47 -0.16 -0.02 0.00 2.79 0.00 0.00 35.95 39.03 3hsf h PHE 5 CO 0.00 0.97 -0.62 0.28 -2.23 0.00 0.00 178.31 176.72 3hsf h VAL 6 N 0.37 1.33 -0.50 1.41 2.07 -1.93 -1.09 116.25 117.91 3hsf h VAL 6 Ca 0.04 -2.19 -0.04 0.00 0.82 0.00 0.00 66.70 65.32 3hsf h VAL 6 Cb 0.85 2.22 -0.02 0.00 -1.52 0.00 0.00 31.29 32.82 3hsf h VAL 6 CO 0.07 0.60 0.15 0.78 0.02 0.00 0.00 177.57 179.20 3hsf h ASN 7 N 0.00 0.73 0.66 0.57 -0.26 -1.38 -1.15 115.58 114.75 3hsf h ASN 7 Ca -0.01 -0.21 -0.07 0.00 -0.56 0.00 0.00 56.30 55.45 3hsf h ASN 7 Cb 1.17 -0.19 -0.01 0.00 -1.06 0.00 0.00 38.32 38.23 3hsf h ASN 7 CO 0.08 0.75 -0.34 0.50 -1.06 0.00 0.00 177.43 177.36 3hsf h LYS 8 N 0.68 0.00 -0.77 0.81 3.11 -1.29 -2.83 116.57 116.29 3hsf h LYS 8 Ca 0.16 0.00 -0.01 0.00 -2.81 0.00 0.00 60.65 57.99 3hsf h LYS 8 Cb 0.28 0.00 -0.04 0.00 -1.00 0.00 0.00 32.23 31.47 3hsf h LYS 8 CO -0.00 0.34 0.42 1.25 -2.81 0.00 0.00 179.45 178.65 3hsf h LEU 9 N 0.00 0.95 -6.49 5.20 5.85 0.05 -3.11 115.31 117.76 3hsf h LEU 9 Ca -0.00 -0.08 -0.74 0.00 0.84 0.00 0.00 57.88 57.90 3hsf h LEU 9 Cb 0.76 -0.24 -0.13 0.00 0.37 0.00 0.00 40.66 41.43 3hsf h LEU 9 CO 0.04 0.76 2.25 0.79 -0.34 0.00 0.00 178.44 181.94 3hsf n TRP 10 N -4.36 3.31 0.00 1.25 8.01 -0.94 -2.68 117.44 122.04 3hsf n TRP 10 Ca 0.08 -2.88 0.00 0.00 -1.31 0.00 0.00 57.50 53.39 3hsf n TRP 10 Cb 0.10 -2.14 0.00 0.00 -2.01 0.00 0.00 31.31 27.26 3hsf n TRP 10 CO 0.00 0.00 0.00 -1.13 -1.01 0.00 0.00 177.69 175.55 3hsf n SER 11 N 4.71 0.00 0.05 -0.99 3.41 -1.21 -4.92 113.62 114.66 3hsf n SER 11 Ca 0.43 0.00 -0.12 0.00 -0.26 0.00 0.00 58.87 58.92 3hsf n SER 11 Cb 0.38 0.00 -0.13 0.00 -0.26 0.00 0.00 64.21 64.19 3hsf n SER 11 CO 0.00 0.00 0.00 -0.03 -0.16 0.00 0.00 175.04 174.85 3hsf h MET 12 N 0.00 0.12 -0.00 4.33 1.85 -1.57 -3.20 114.93 116.46 3hsf h MET 12 Ca 0.00 -0.21 0.00 0.00 -0.61 0.00 0.00 59.70 58.88 3hsf h MET 12 Cb 0.00 0.08 0.00 0.00 0.43 0.00 0.00 31.60 32.11 3hsf h MET 12 CO 0.00 0.97 -0.02 0.28 -0.40 0.00 0.00 176.91 177.74 3hsf n VAL 13 N -3.35 0.00 0.25 -5.77 0.31 -1.09 -3.75 118.33 104.93 3hsf n VAL 13 Ca -0.10 -0.06 0.14 0.00 -0.01 0.00 0.00 64.34 64.31 3hsf n VAL 13 Cb 1.01 -0.21 0.72 0.00 -0.91 0.00 0.00 33.84 34.44 3hsf n VAL 13 CO 0.00 0.00 0.00 0.78 -1.32 0.00 0.00 176.83 176.29 3hsf h ASN 14 N 0.60 0.00 -1.36 4.52 2.35 -1.80 -3.43 115.58 116.45 3hsf h ASN 14 Ca 0.00 0.00 -0.22 0.00 -0.55 0.00 0.00 56.30 55.53 3hsf h ASN 14 Cb 0.21 0.00 -0.02 0.00 0.05 0.00 0.00 38.32 38.55 3hsf h ASN 14 CO 0.00 0.00 -0.27 -0.67 -1.65 0.00 0.00 177.43 174.84 3hsf n ASP 15 N -2.49 -3.71 0.00 5.81 2.03 -1.25 -4.96 116.55 111.98 3hsf n ASP 15 Ca -0.01 0.04 0.00 0.00 0.52 0.00 0.00 54.79 55.34 3hsf n ASP 15 Cb 0.09 -2.81 0.00 0.00 -0.72 0.00 0.00 41.12 37.68 3hsf n ASP 15 CO 0.00 0.00 0.00 0.29 -1.92 0.00 0.00 177.20 175.57 3hsf n LYS 16 N -2.17 0.00 -0.01 -0.67 5.02 -1.26 -3.19 118.16 115.88 3hsf n LYS 16 Ca -0.13 0.00 -0.01 0.00 -2.02 0.00 0.00 58.31 56.15 3hsf n LYS 16 Cb 0.55 -0.22 0.27 0.00 -0.02 0.00 0.00 35.03 35.61 3hsf n LYS 16 CO 0.00 0.00 0.00 0.77 -0.52 0.00 0.00 177.40 177.65 3hsf h SER 17 N 0.00 0.52 -1.49 4.39 0.02 -1.92 -2.62 113.55 112.44 3hsf h SER 17 Ca 0.00 -0.11 -0.69 0.00 -0.84 0.00 0.00 61.79 60.15 3hsf h SER 17 Cb 0.00 -0.14 -0.32 0.00 0.14 0.00 0.00 62.40 62.09 3hsf h SER 17 CO 0.00 0.62 0.53 -0.46 -1.14 0.00 0.00 176.83 176.37 3hsf n ASN 18 N -4.25 6.87 0.29 3.07 0.23 -1.26 -4.71 115.26 115.49 3hsf n ASN 18 Ca 0.01 -3.80 0.15 0.00 -0.53 0.00 0.00 54.58 50.42 3hsf n ASN 18 Cb 0.28 -0.87 0.87 0.00 -2.08 0.00 0.00 39.78 37.97 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 2.55 0.00 -0.64 -3.83 4.81 -1.42 -2.52 114.58 113.53 3hsf h GLU 19 Ca 0.52 0.00 -0.37 0.00 -0.13 0.00 0.00 59.36 59.37 3hsf h GLU 19 Cb 0.56 0.00 -0.22 0.00 0.63 0.00 0.00 28.75 29.72 3hsf h GLU 19 CO 1.32 0.05 0.13 0.36 -0.73 0.00 0.00 179.01 180.14 3hsf n LYS 20 N -3.65 2.25 0.00 1.92 2.85 -1.26 -4.74 118.16 115.52 3hsf n LYS 20 Ca -0.02 -3.29 0.00 0.00 -1.05 0.00 0.00 58.31 53.95 3hsf n LYS 20 Cb 0.15 -2.02 0.00 0.00 -0.65 0.00 0.00 35.03 32.51 3hsf n LYS 20 CO 0.00 0.00 0.00 1.19 -0.05 0.00 0.00 177.40 178.54 3hsf n PHE 21 N -1.06 0.00 -3.72 5.58 3.72 -0.95 -4.96 117.46 116.07 3hsf n PHE 21 Ca 0.45 0.00 -0.20 0.00 -0.05 0.00 0.00 57.45 57.65 3hsf n PHE 21 Cb 1.12 0.29 -0.02 0.00 -0.94 0.00 0.00 39.48 39.93 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 -0.87 4.36 -0.28 4.37 2.07 -1.21 -4.55 121.20 125.09 3hsf s ILE 22 Ca 0.00 -1.09 -0.25 0.00 -1.41 0.00 0.00 60.65 57.90 3hsf s ILE 22 Cb 0.00 -3.50 0.13 0.00 0.13 0.00 0.00 42.46 39.21 3hsf s ILE 22 CO 0.00 -0.23 1.06 -2.28 -1.91 0.00 0.00 174.94 171.58 3hsf s HIS 23 N -2.14 -0.45 1.33 3.50 2.46 -1.24 -4.73 115.29 114.02 3hsf s HIS 23 Ca 0.40 1.09 -0.20 0.00 0.47 0.00 0.00 55.06 56.82 3hsf s HIS 23 Cb -0.09 0.37 0.32 0.00 -0.13 0.00 0.00 32.58 33.05 3hsf s HIS 23 CO 0.29 -0.21 0.79 0.91 -2.47 0.00 0.00 174.74 174.04 3hsf n TRP 24 N 2.20 -2.81 0.00 3.88 7.02 -1.26 -2.19 117.44 124.28 3hsf n TRP 24 Ca -0.12 -0.48 0.00 0.00 -1.02 0.00 0.00 57.50 55.87 3hsf n TRP 24 Cb 0.56 -1.46 0.00 0.00 -2.42 0.00 0.00 31.31 27.99 3hsf n TRP 24 CO 0.00 0.00 0.00 0.45 -2.02 0.00 0.00 177.69 176.12 3hsf n SER 25 N -4.77 0.00 0.00 -0.99 2.88 -0.59 -4.28 113.62 105.87 3hsf n SER 25 Ca 0.09 0.47 -0.01 0.00 -1.33 0.00 0.00 58.87 58.09 3hsf n SER 25 Cb 0.56 -0.39 -0.00 0.00 -0.75 0.00 0.00 64.21 63.62 3hsf n SER 25 CO 0.00 0.00 0.00 0.41 -1.23 0.00 0.00 175.04 174.22 3hsf n THR 26 N -1.67 0.26 0.08 2.46 -1.04 -1.26 -4.98 114.28 108.13 3hsf n THR 26 Ca 0.00 0.19 0.00 0.00 -2.04 0.00 0.00 64.05 62.20 3hsf n THR 26 Cb 0.00 -1.29 0.00 0.00 -1.82 0.00 0.00 70.33 67.22 3hsf n THR 26 CO 0.00 0.00 0.00 -0.24 -0.64 0.00 0.00 175.07 174.19 3hsf n SER 27 N -2.76 0.42 -2.93 8.00 2.88 -1.26 -5.01 113.62 112.96 3hsf n SER 27 Ca -0.01 0.26 -0.13 0.00 -1.33 0.00 0.00 58.87 57.67 3hsf n SER 27 Cb 0.03 0.02 -0.01 0.00 -0.75 0.00 0.00 64.21 63.50 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 2.52 0.71 3.16 0.46 0.00 -1.26 -4.96 105.19 105.82 3hsf n GLY 28 Ca 0.00 -0.31 0.05 0.00 0.00 0.00 0.00 46.02 45.76 3hsf n GLY 28 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 3hsf s GLU 29 N 0.29 0.02 0.29 1.61 -1.05 -1.26 -5.08 118.70 113.51 3hsf s GLU 29 Ca 0.32 0.04 0.00 0.00 -0.15 0.00 0.00 54.97 55.18 3hsf s GLU 29 Cb 0.13 0.02 0.00 0.00 -0.44 0.00 0.00 34.13 33.84 3hsf s GLU 29 CO -0.16 -0.01 0.00 0.43 0.95 0.00 0.00 175.26 176.47 3hsf n SER 30 N 4.93 -3.86 -4.32 0.83 7.64 -1.26 -4.04 113.62 113.54 3hsf n SER 30 Ca -0.08 0.80 -0.25 0.00 1.01 0.00 0.00 58.87 60.36 3hsf n SER 30 Cb 0.55 -2.09 -0.12 0.00 -1.01 0.00 0.00 64.21 61.55 3hsf n SER 30 CO 0.00 0.00 0.00 -0.63 -3.01 0.00 0.00 175.04 171.40 3hsf s ILE 31 N -4.20 1.88 0.04 0.44 1.01 -0.87 -1.54 121.20 117.96 3hsf s ILE 31 Ca 0.00 -1.68 0.08 0.00 0.00 0.00 0.00 60.65 59.05 3hsf s ILE 31 Cb 0.00 -1.73 -0.03 0.00 0.01 0.00 0.00 42.46 40.71 3hsf s ILE 31 CO 0.00 -0.08 -0.24 -0.69 0.00 0.00 0.00 174.94 173.93 3hsf s VAL 32 N -1.33 1.95 -0.49 2.92 1.01 -0.93 -1.82 120.40 121.71 3hsf s VAL 32 Ca 0.10 -1.30 0.03 0.00 0.00 0.00 0.00 61.98 60.82 3hsf s VAL 32 Cb -0.09 -1.68 0.13 0.00 0.00 0.00 0.00 36.38 34.74 3hsf s VAL 32 CO 0.05 0.31 0.25 -0.69 0.00 0.00 0.00 175.10 175.03 3hsf s VAL 33 N -0.79 2.27 0.45 2.92 1.01 -0.95 -3.66 120.40 121.64 3hsf s VAL 33 Ca 0.10 -3.10 0.23 0.00 0.00 0.00 0.00 61.98 59.21 3hsf s VAL 33 Cb -0.09 -2.58 0.26 0.00 0.00 0.00 0.00 36.38 33.96 3hsf s VAL 33 CO 0.02 -0.82 2.06 1.55 0.00 0.00 0.00 175.10 177.91 3hsf h PRO 34 N 6.58 0.00 -2.45 2.72 0.13 -1.83 -2.77 132.00 134.38 3hsf h PRO 34 Ca -0.06 0.00 -0.42 0.00 -0.87 0.00 0.00 66.00 64.65 3hsf h PRO 34 Cb 0.90 0.00 -0.36 0.00 0.13 0.00 0.00 31.00 31.67 3hsf h PRO 34 CO 0.63 0.13 -0.70 -0.80 -0.23 0.00 0.00 178.00 177.03 3hsf s ASN 35 N -6.46 2.50 0.10 1.44 0.02 -1.26 -4.41 114.94 106.87 3hsf s ASN 35 Ca -0.03 -0.98 -0.07 0.00 -1.02 0.00 0.00 52.86 50.76 3hsf s ASN 35 Cb 0.14 0.12 -0.16 0.00 0.02 0.00 0.00 41.25 41.37 3hsf s ASN 35 CO 0.62 -0.41 1.24 -0.09 0.02 0.00 0.00 177.10 178.48 3hsf h ARG 36 N 8.33 0.46 0.00 -0.60 2.43 -1.85 -2.43 114.38 120.72 3hsf h ARG 36 Ca -0.16 -0.54 -0.05 0.00 -0.81 0.00 0.00 59.98 58.42 3hsf h ARG 36 Cb 1.05 0.16 -0.01 0.00 -0.42 0.00 0.00 29.97 30.76 3hsf h ARG 36 CO 0.38 1.19 -0.23 1.05 -1.51 0.00 0.00 179.97 180.85 3hsf h GLU 37 N 0.24 0.00 0.16 0.20 4.11 -1.96 -2.52 114.58 114.81 3hsf h GLU 37 Ca -0.11 0.00 -0.27 0.00 0.07 0.00 0.00 59.36 59.05 3hsf h GLU 37 Cb 1.69 0.00 0.02 0.00 0.50 0.00 0.00 28.75 30.96 3hsf h GLU 37 CO 0.18 0.23 -1.29 -0.09 0.07 0.00 0.00 179.01 178.11 3hsf h ARG 38 N 0.00 0.35 0.42 1.06 2.43 -1.97 -3.09 114.38 113.58 3hsf h ARG 38 Ca -0.00 -0.60 -0.02 0.00 -0.81 0.00 0.00 59.98 58.55 3hsf h ARG 38 Cb 0.50 0.22 -0.01 0.00 -0.42 0.00 0.00 29.97 30.27 3hsf h ARG 38 CO 0.03 1.29 -0.29 0.35 -1.51 0.00 0.00 179.97 179.83 3hsf h PHE 39 N -0.17 -0.78 -0.04 2.20 3.57 -1.28 -2.40 116.94 118.04 3hsf h PHE 39 Ca -0.25 -0.00 0.04 0.00 3.53 0.00 0.00 57.97 61.28 3hsf h PHE 39 Cb 1.86 0.29 -0.06 0.00 2.79 0.00 0.00 35.95 40.83 3hsf h PHE 39 CO 0.15 -0.42 -0.36 0.28 -2.23 0.00 0.00 178.31 175.73 3hsf h VAL 40 N -0.67 0.24 -1.13 1.41 2.07 -1.64 0.68 116.25 117.21 3hsf h VAL 40 Ca -0.06 0.00 0.32 0.00 0.82 0.00 0.00 66.70 67.78 3hsf h VAL 40 Cb 0.55 0.24 -0.06 0.00 -1.52 0.00 0.00 31.29 30.51 3hsf h VAL 40 CO 0.03 0.00 0.79 -0.61 0.02 0.00 0.00 177.57 177.81 3hsf h GLN 41 N -0.49 0.08 -0.08 1.57 4.15 -1.52 -2.50 115.11 116.32 3hsf h GLN 41 Ca 0.07 -0.00 -0.15 0.00 0.77 0.00 0.00 58.65 59.33 3hsf h GLN 41 Cb 0.59 -0.02 -0.28 0.00 0.21 0.00 0.00 27.48 27.98 3hsf h GLN 41 CO -0.31 0.05 -0.88 0.39 -1.93 0.00 0.00 178.83 176.15 3hsf n GLU 42 N -4.29 0.80 0.00 1.69 -0.58 -0.64 -4.88 120.64 112.75 3hsf n GLU 42 Ca 0.25 -2.63 0.00 0.00 -0.42 0.00 0.00 57.16 54.36 3hsf n GLU 42 Cb 1.14 -0.73 0.00 0.00 -0.57 0.00 0.00 31.44 31.28 3hsf n GLU 42 CO 0.00 0.00 0.00 0.28 -0.48 0.00 0.00 177.13 176.93 3hsf n VAL 43 N -0.13 0.00 -0.04 2.62 0.31 0.23 -4.81 118.33 116.50 3hsf n VAL 43 Ca 0.12 0.00 -0.13 0.00 -0.01 0.00 0.00 64.34 64.32 3hsf n VAL 43 Cb 0.97 0.00 -0.08 0.00 -0.91 0.00 0.00 33.84 33.82 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 0.23 -0.34 7.52 5.85 -1.49 -3.14 115.31 123.94 3hsf h LEU 44 Ca 0.00 -0.48 0.00 0.00 0.84 0.00 0.00 57.88 58.24 3hsf h LEU 44 Cb 0.00 -0.06 0.00 0.00 0.37 0.00 0.00 40.66 40.97 3hsf h LEU 44 CO 0.00 0.66 0.00 1.55 -0.34 0.00 0.00 178.44 180.31 3hsf h PRO 45 N -0.21 0.00 0.00 5.25 0.13 -1.79 -2.16 132.00 133.22 3hsf h PRO 45 Ca 0.01 0.00 -0.05 0.00 -0.87 0.00 0.00 66.00 65.10 3hsf h PRO 45 Cb 0.60 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 31.72 3hsf h PRO 45 CO 0.02 0.00 -0.23 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 1.79 -1.86 -3.35 116.57 114.01 3hsf h LYS 46 Ca 0.00 0.00 -0.13 0.00 -2.18 0.00 0.00 60.65 58.34 3hsf h LYS 46 Cb 0.80 0.00 -0.02 0.00 -1.58 0.00 0.00 32.23 31.43 3hsf h LYS 46 CO 0.00 0.23 -1.26 0.66 -1.08 0.00 0.00 179.45 178.00 3hsf n TYR 47 N -3.68 0.00 -2.12 -1.35 4.02 -1.19 -5.03 117.16 107.82 3hsf n TYR 47 Ca -0.01 0.00 -0.27 0.00 -0.01 0.00 0.00 57.90 57.61 3hsf n TYR 47 Cb 0.35 -0.49 0.09 0.00 -0.02 0.00 0.00 39.34 39.27 3hsf n TYR 47 CO 0.00 0.00 0.00 -0.06 -1.01 0.00 0.00 176.86 175.79 3hsf s PHE 48 N -2.52 2.63 0.02 -0.72 0.08 -0.82 -5.04 117.98 111.61 3hsf s PHE 48 Ca -0.23 0.44 0.00 0.00 0.12 0.00 0.00 56.93 57.26 3hsf s PHE 48 Cb 0.06 -3.39 0.00 0.00 -0.57 0.00 0.00 43.02 39.12 3hsf s PHE 48 CO 0.32 -1.70 0.00 1.17 -0.10 0.00 0.00 175.22 174.91 3hsf n LYS 49 N -3.13 0.00 -3.60 0.44 4.81 -1.26 -4.51 118.16 110.90 3hsf n LYS 49 Ca 0.10 0.00 -0.34 0.00 -0.87 0.00 0.00 58.31 57.19 3hsf n LYS 49 Cb 0.60 -0.47 -0.07 0.00 0.02 0.00 0.00 35.03 35.12 3hsf n LYS 49 CO 0.00 0.00 0.00 0.72 1.17 0.00 0.00 177.40 179.29 3hsf n HIS 50 N -3.05 3.86 -3.25 5.64 8.25 -1.26 -5.02 115.22 120.40 3hsf n HIS 50 Ca 0.00 -4.04 0.00 0.00 -0.26 0.00 0.00 57.72 53.42 3hsf n HIS 50 Cb 0.40 -1.00 0.00 0.00 1.12 0.00 0.00 29.99 30.51 3hsf n HIS 50 CO 0.00 0.00 0.00 -1.13 0.64 0.00 0.00 176.34 175.85 3hsf n SER 51 N 1.98 0.00 -3.75 0.41 3.41 -1.26 -5.14 113.62 109.27 3hsf n SER 51 Ca 0.23 -0.84 -0.06 0.00 -0.26 0.00 0.00 58.87 57.94 3hsf n SER 51 Cb 0.37 0.00 -0.02 0.00 -0.26 0.00 0.00 64.21 64.30 3hsf n SER 51 CO 0.00 0.00 0.00 0.21 -0.16 0.00 0.00 175.04 175.09 3hsf s ASN 52 N -0.59 -0.27 0.48 4.04 3.84 -1.26 -4.98 114.94 116.20 3hsf s ASN 52 Ca 0.00 -0.43 0.21 0.00 0.21 0.00 0.00 52.86 52.86 3hsf s ASN 52 Cb 0.00 0.60 1.23 0.00 -0.55 0.00 0.00 41.25 42.53 3hsf s ASN 52 CO 0.00 -1.09 1.94 2.19 -2.79 0.00 0.00 177.10 177.35 3hsf h PHE 53 N 2.00 0.25 -0.37 0.43 -5.15 -2.00 0.17 116.94 112.27 3hsf h PHE 53 Ca -0.23 0.01 -0.07 0.00 -0.20 0.00 0.00 57.97 57.48 3hsf h PHE 53 Cb 1.25 -0.08 -0.01 0.00 0.22 0.00 0.00 35.95 37.33 3hsf h PHE 53 CO 0.38 0.09 -0.05 0.00 -2.00 0.00 0.00 178.31 176.73 3hsf h ALA 54 N 1.66 0.50 0.00 12.09 0.00 -2.00 -2.55 119.26 128.97 3hsf h ALA 54 Ca 0.34 -0.28 -0.04 0.00 0.00 0.00 0.00 54.91 54.93 3hsf h ALA 54 Cb 1.04 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 18.69 3hsf h ALA 54 CO -0.07 0.32 -0.19 0.77 0.00 0.00 0.00 179.25 180.09 3hsf h SER 55 N 0.49 0.00 0.11 0.00 0.02 -1.37 -2.33 113.55 110.47 3hsf h SER 55 Ca 0.10 0.00 -0.01 0.00 -0.84 0.00 0.00 61.79 61.04 3hsf h SER 55 Cb 0.54 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.08 3hsf h SER 55 CO 0.03 0.19 -0.05 0.15 -1.14 0.00 0.00 176.83 176.00 3hsf h PHE 56 N 0.00 -0.14 0.00 3.45 3.57 -0.96 -2.44 116.94 120.43 3hsf h PHE 56 Ca -0.00 -0.00 -0.02 0.00 3.53 0.00 0.00 57.97 61.48 3hsf h PHE 56 Cb 0.36 0.05 -0.00 0.00 2.79 0.00 0.00 35.95 39.14 3hsf h PHE 56 CO 0.00 0.11 -0.08 0.28 -2.23 0.00 0.00 178.31 176.40 3hsf h VAL 57 N -0.38 0.73 0.49 1.41 2.07 -1.24 -2.54 116.25 116.79 3hsf h VAL 57 Ca -0.02 -0.31 -0.02 0.00 0.82 0.00 0.00 66.70 67.17 3hsf h VAL 57 Cb 0.32 1.18 0.00 0.00 -1.52 0.00 0.00 31.29 31.27 3hsf h VAL 57 CO 0.03 0.08 -0.23 -0.09 0.02 0.00 0.00 177.57 177.37 3hsf h ARG 58 N 0.00 -0.63 -0.05 1.57 2.43 -0.97 -1.62 114.38 115.11 3hsf h ARG 58 Ca -0.00 0.04 0.02 0.00 -0.81 0.00 0.00 59.98 59.23 3hsf h ARG 58 Cb 0.18 0.14 -0.03 0.00 -0.42 0.00 0.00 29.97 29.85 3hsf h ARG 58 CO 0.01 -0.33 -0.09 1.96 -1.51 0.00 0.00 179.97 180.01 3hsf h GLN 59 N -0.93 -0.13 -0.34 0.20 7.50 -1.27 -1.37 115.11 118.78 3hsf h GLN 59 Ca -0.07 0.01 0.06 0.00 0.50 0.00 0.00 58.65 59.16 3hsf h GLN 59 Cb 0.59 0.03 -0.02 0.00 0.05 0.00 0.00 27.48 28.14 3hsf h GLN 59 CO 0.11 -0.09 0.23 -0.07 -1.50 0.00 0.00 178.83 177.52 3hsf h LEU 60 N -0.13 0.15 0.00 1.46 3.38 -1.50 -1.33 115.31 117.34 3hsf h LEU 60 Ca 0.05 0.00 -0.04 0.00 0.09 0.00 0.00 57.88 57.98 3hsf h LEU 60 Cb 0.20 -0.03 -0.01 0.00 0.09 0.00 0.00 40.66 40.92 3hsf h LEU 60 CO -0.13 0.10 -0.45 0.78 0.09 0.00 0.00 178.44 178.83 3hsf h ASN 61 N 0.17 0.00 0.84 -0.43 4.21 -0.57 0.88 115.58 120.68 3hsf h ASN 61 Ca 0.15 0.00 0.00 0.00 1.21 0.00 0.00 56.30 57.66 3hsf h ASN 61 Cb 0.39 0.00 0.00 0.00 -1.12 0.00 0.00 38.32 37.59 3hsf h ASN 61 CO -0.02 0.17 -0.52 0.23 -1.29 0.00 0.00 177.43 176.00 3hsf n MET 62 N -3.03 0.21 -0.12 0.81 2.81 -0.54 -4.18 117.12 113.09 3hsf n MET 62 Ca 0.02 0.07 -0.15 0.00 -1.81 0.00 0.00 57.70 55.82 3hsf n MET 62 Cb 0.61 -1.64 -0.13 0.00 -0.71 0.00 0.00 33.22 31.35 3hsf n MET 62 CO 0.00 0.00 0.00 0.66 1.51 0.00 0.00 175.97 178.14 3hsf n TYR 63 N -1.96 0.00 0.00 2.03 4.01 -0.97 -5.01 117.16 115.26 3hsf n TYR 63 Ca 0.04 0.00 0.00 0.00 -0.16 0.00 0.00 57.90 57.78 3hsf n TYR 63 Cb 0.41 -0.96 0.00 0.00 -0.31 0.00 0.00 39.34 38.48 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 2.17 0.54 3.56 2.72 0.00 -1.15 -5.01 105.19 108.02 3hsf n GLY 64 Ca -0.41 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.23 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 1.23 0.02 1.61 0.52 0.29 -3.98 118.94 118.63 3hsf s TRP 65 Ca 0.00 1.24 0.00 0.00 0.02 0.00 0.00 56.10 57.36 3hsf s TRP 65 Cb 0.00 -3.75 0.00 0.00 -1.15 0.00 0.00 33.47 28.57 3hsf s TRP 65 CO 0.00 -2.72 0.01 0.72 0.02 0.00 0.00 176.95 174.98 3hsf n HIS 66 N 14.49 -0.85 -3.53 -1.98 8.25 -0.86 -3.45 115.22 127.29 3hsf n HIS 66 Ca 0.32 -0.09 -0.29 0.00 -0.26 0.00 0.00 57.72 57.40 3hsf n HIS 66 Cb 0.53 -0.02 -0.14 0.00 1.12 0.00 0.00 29.99 31.48 3hsf n HIS 66 CO 0.00 0.00 0.00 -1.59 0.64 0.00 0.00 176.34 175.39 3hsf s LYS 67 N -2.08 0.42 -0.16 -0.41 -2.85 -1.26 -0.77 119.74 112.62 3hsf s LYS 67 Ca 0.01 -0.95 0.01 0.00 -1.00 0.00 0.00 55.97 54.03 3hsf s LYS 67 Cb -0.00 -1.34 0.02 0.00 -2.06 0.00 0.00 37.83 34.46 3hsf s LYS 67 CO 0.00 -1.10 -0.16 0.54 0.10 0.00 0.00 175.35 174.74 3hsf s VAL 68 N 1.58 1.75 0.00 1.79 0.11 -1.26 -4.82 120.40 119.55 3hsf s VAL 68 Ca 0.13 -0.78 0.00 0.00 -2.93 0.00 0.00 61.98 58.40 3hsf s VAL 68 Cb -0.19 -1.63 0.00 0.00 -1.53 0.00 0.00 36.38 33.03 3hsf s VAL 68 CO -0.20 0.46 0.00 0.00 -3.33 0.00 0.00 175.10 172.03 3hsf n GLN 69 N 4.71 0.00 0.00 1.54 10.64 -1.26 -4.78 117.38 128.23 3hsf n GLN 69 Ca -0.18 0.00 0.00 0.00 -1.83 0.00 0.00 57.00 54.99 3hsf n GLN 69 Cb 0.50 0.00 0.00 0.00 -0.86 0.00 0.00 30.24 29.88 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 0.00 0.47 -1.44 2.61 2.03 -1.26 -5.10 116.55 113.85 3hsf n ASP 70 Ca 0.00 0.00 0.00 0.00 0.52 0.00 0.00 54.79 55.31 3hsf n ASP 70 Cb 0.00 0.00 0.00 0.00 -0.72 0.00 0.00 41.12 40.40 3hsf n ASP 70 CO 0.00 0.00 0.00 0.52 -1.92 0.00 0.00 177.20 175.80 3hsf n VAL 71 N 0.00 -7.42 -3.47 5.18 0.31 -1.26 -5.10 118.33 106.57 3hsf n VAL 71 Ca 0.00 2.13 0.00 0.00 -0.01 0.00 0.00 64.34 66.46 3hsf n VAL 71 Cb 0.00 -3.66 0.00 0.00 -0.91 0.00 0.00 33.84 29.27 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 0.81 0.61 -0.09 5.55 2.85 -1.26 -4.96 118.16 121.67 3hsf n LYS 72 Ca 0.00 0.00 -0.08 0.00 -1.05 0.00 0.00 58.31 57.18 3hsf n LYS 72 Cb 0.00 0.00 -0.01 0.00 -0.65 0.00 0.00 35.03 34.37 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 0.28 -0.59 -5.58 4.64 -2.06 -2.51 113.55 107.74 3hsf h SER 73 Ca 0.00 0.00 -0.09 0.00 -0.47 0.00 0.00 61.79 61.23 3hsf h SER 73 Cb 0.00 -0.06 -0.02 0.00 -0.31 0.00 0.00 62.40 62.01 3hsf h SER 73 CO 0.00 0.21 0.01 1.23 -0.87 0.00 0.00 176.83 177.41 3hsf h GLY 74 N 0.36 1.13 -5.17 -0.77 0.00 -2.05 -3.48 103.07 93.09 3hsf h GLY 74 Ca 0.12 -0.81 0.00 0.00 0.00 0.00 0.00 47.33 46.64 3hsf h GLY 74 CO -0.06 0.75 -1.02 1.44 0.00 0.00 0.00 176.54 177.65 3hsf n SER 75 N -4.18 -7.77 -3.69 0.19 7.64 -0.95 -5.00 113.62 99.86 3hsf n SER 75 Ca 0.03 1.42 -0.29 0.00 1.01 0.00 0.00 58.87 61.04 3hsf n SER 75 Cb 0.34 -5.25 -0.13 0.00 -1.01 0.00 0.00 64.21 58.16 3hsf n SER 75 CO 0.00 0.00 0.00 -0.04 -3.01 0.00 0.00 175.04 171.99 3hsf s MET 76 N -1.59 1.34 -1.11 1.43 -1.94 -1.26 -4.98 119.30 111.19 3hsf s MET 76 Ca -0.01 -2.12 -0.05 0.00 -1.71 0.00 0.00 55.69 51.80 3hsf s MET 76 Cb 0.00 -2.31 0.10 0.00 2.01 0.00 0.00 34.83 34.62 3hsf s MET 76 CO 0.77 -1.20 2.50 -0.11 -0.01 0.00 0.00 175.02 176.97 3hsf n LEU 77 N 3.34 7.66 -2.02 -0.03 -0.00 -1.26 -4.41 117.00 120.27 3hsf n LEU 77 Ca 0.12 -4.67 -0.07 0.00 -0.00 0.00 0.00 56.01 51.40 3hsf n LEU 77 Cb 0.36 -1.33 0.06 0.00 -0.00 0.00 0.00 43.42 42.50 3hsf n LEU 77 CO 0.22 1.98 0.12 -1.20 -0.00 0.00 0.00 177.39 178.52 3hsf n SER 78 N 1.56 2.63 -0.01 1.96 7.64 -1.26 -4.87 113.62 121.28 3hsf n SER 78 Ca 0.59 -2.88 -0.03 0.00 1.01 0.00 0.00 58.87 57.57 3hsf n SER 78 Cb 0.33 -0.41 -0.01 0.00 -1.01 0.00 0.00 64.21 63.11 3hsf n SER 78 CO 0.00 0.00 0.00 0.59 -3.01 0.00 0.00 175.04 172.62 3hsf n ASN 79 N -0.54 0.83 -4.89 6.43 3.02 -1.26 -5.04 115.26 113.81 3hsf n ASN 79 Ca 0.21 0.13 -0.29 0.00 -0.03 0.00 0.00 54.58 54.60 3hsf n ASN 79 Cb 0.90 -0.43 0.09 0.00 -0.61 0.00 0.00 39.78 39.72 3hsf n ASN 79 CO 0.00 0.00 0.00 0.20 -2.62 0.00 0.00 177.26 174.84 3hsf s ASN 80 N -5.24 4.59 -0.32 6.41 0.01 -1.26 -5.05 114.94 114.08 3hsf s ASN 80 Ca -0.09 0.85 0.01 0.00 -0.71 0.00 0.00 52.86 52.92 3hsf s ASN 80 Cb 0.01 -1.39 0.08 0.00 0.41 0.00 0.00 41.25 40.36 3hsf s ASN 80 CO 0.13 -1.86 0.01 -0.62 -1.51 0.00 0.00 177.10 173.25 3hsf s ASP 81 N -4.51 4.77 -0.38 -1.22 2.15 -1.26 -4.85 116.67 111.36 3hsf s ASP 81 Ca 0.62 -1.70 -0.11 0.00 0.43 0.00 0.00 52.55 51.79 3hsf s ASP 81 Cb -0.11 -1.65 0.01 0.00 -0.30 0.00 0.00 42.92 40.87 3hsf s ASP 81 CO 0.50 -0.32 0.38 -1.20 -0.17 0.00 0.00 175.17 174.36 3hsf n SER 82 N 4.44 -7.93 -3.15 -0.34 7.64 -1.26 -4.99 113.62 108.03 3hsf n SER 82 Ca -0.06 0.85 0.04 0.00 1.01 0.00 0.00 58.87 60.71 3hsf n SER 82 Cb 0.42 -5.25 -0.00 0.00 -1.01 0.00 0.00 64.21 58.36 3hsf n SER 82 CO 0.00 0.00 0.00 -0.60 -3.01 0.00 0.00 175.04 171.43 3hsf s ARG 83 N -2.23 0.53 0.26 1.43 6.06 -1.26 -4.30 118.95 119.44 3hsf s ARG 83 Ca 0.16 0.63 0.08 0.00 -2.50 0.00 0.00 55.73 54.10 3hsf s ARG 83 Cb -0.04 0.31 -0.04 0.00 0.06 0.00 0.00 34.95 35.24 3hsf s ARG 83 CO 0.77 -0.88 0.11 -1.58 -2.50 0.00 0.00 175.30 171.22 3hsf s TRP 84 N 2.85 2.92 0.11 5.12 0.52 -1.04 -4.99 118.94 124.42 3hsf s TRP 84 Ca 0.13 -0.17 0.04 0.00 0.02 0.00 0.00 56.10 56.13 3hsf s TRP 84 Cb -0.11 -1.32 -0.04 0.00 -1.15 0.00 0.00 33.47 30.86 3hsf s TRP 84 CO -0.24 0.56 -0.11 -1.21 0.02 0.00 0.00 176.95 175.97 3hsf s GLU 85 N -3.77 0.90 -0.25 4.98 0.41 -1.26 -2.23 118.70 117.48 3hsf s GLU 85 Ca 0.32 -1.20 -0.04 0.00 -0.41 0.00 0.00 54.97 53.64 3hsf s GLU 85 Cb -0.07 -0.61 0.08 0.00 -1.78 0.00 0.00 34.13 31.75 3hsf s GLU 85 CO 0.23 0.10 0.10 -0.06 -0.49 0.00 0.00 175.26 175.14 3hsf s PHE 86 N -2.48 0.58 0.20 1.61 0.40 -0.75 -4.62 117.98 112.92 3hsf s PHE 86 Ca 0.07 -0.86 0.05 0.00 -0.60 0.00 0.00 56.93 55.60 3hsf s PHE 86 Cb -0.03 -0.98 -0.04 0.00 0.51 0.00 0.00 43.02 42.48 3hsf s PHE 86 CO 0.01 -0.73 0.18 -1.21 0.70 0.00 0.00 175.22 174.17 3hsf s GLU 87 N 2.01 2.99 -0.25 0.44 2.02 0.05 -2.05 118.70 123.90 3hsf s GLU 87 Ca 0.06 -0.90 -0.19 0.00 0.02 0.00 0.00 54.97 53.96 3hsf s GLU 87 Cb -0.16 -2.66 -0.02 0.00 0.10 0.00 0.00 34.13 31.38 3hsf s GLU 87 CO -0.24 0.46 0.57 -0.80 0.02 0.00 0.00 175.26 175.27 3hsf s ASN 88 N -3.41 6.53 -0.10 -0.19 0.01 -1.26 -2.03 114.94 114.49 3hsf s ASN 88 Ca 0.32 0.64 0.04 0.00 -0.71 0.00 0.00 52.86 53.15 3hsf s ASN 88 Cb -0.09 -2.31 -0.09 0.00 0.41 0.00 0.00 41.25 39.16 3hsf s ASN 88 CO 0.25 -0.31 -0.03 1.21 -1.51 0.00 0.00 177.10 176.70 3hsf n GLU 89 N 5.52 1.44 0.00 -0.60 4.07 -1.26 -4.99 120.64 124.83 3hsf n GLU 89 Ca -0.02 0.03 0.00 0.00 -0.06 0.00 0.00 57.16 57.11 3hsf n GLU 89 Cb 0.49 -1.22 0.00 0.00 -0.06 0.00 0.00 31.44 30.65 3hsf n GLU 89 CO 0.00 0.00 0.00 0.54 -0.06 0.00 0.00 177.13 177.61 3hsf n ARG 90 N -2.57 0.00 0.17 5.31 1.74 -1.26 -4.18 116.66 115.86 3hsf n ARG 90 Ca -0.17 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 56.91 3hsf n ARG 90 Cb 0.75 0.00 0.00 0.00 -1.02 0.00 0.00 32.46 32.19 3hsf n ARG 90 CO 0.00 0.00 0.00 1.58 -1.52 0.00 0.00 177.63 177.69 3hsf n HIS 91 N 0.00 -4.11 -1.54 -1.55 -0.00 -1.26 -5.04 115.22 101.72 3hsf n HIS 91 Ca 0.00 1.17 0.00 0.00 0.46 0.00 0.00 57.72 59.35 3hsf n HIS 91 Cb 0.00 3.04 0.00 0.00 -0.12 0.00 0.00 29.99 32.91 3hsf n HIS 91 CO 0.00 0.00 0.00 0.00 0.46 0.00 0.00 176.34 176.80