#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 -3.54 -3.97 0.00 5.12 -1.26 -4.95 116.66 108.06 3hsf n ARG 2 Ca 0.00 2.71 -0.25 0.00 -1.93 0.00 0.00 57.85 58.39 3hsf n ARG 2 Cb 0.00 -3.30 -0.03 0.00 -1.16 0.00 0.00 32.46 27.97 3hsf n ARG 2 CO 0.00 0.00 0.00 -1.25 -1.93 0.00 0.00 177.63 174.45 3hsf s PRO 3 N -4.89 3.36 0.57 5.56 0.04 -1.26 -4.99 135.00 133.40 3hsf s PRO 3 Ca 0.00 -0.69 0.35 0.00 0.04 0.00 0.00 61.00 60.70 3hsf s PRO 3 Cb 0.00 -2.90 1.70 0.00 0.04 0.00 0.00 34.50 33.34 3hsf s PRO 3 CO 0.00 0.49 2.12 0.00 0.04 0.00 0.00 177.00 179.65 3hsf h ALA 4 N 1.89 1.09 -0.28 8.56 0.00 -1.99 -2.75 119.26 125.78 3hsf h ALA 4 Ca -0.49 -0.04 -0.08 0.00 0.00 0.00 0.00 54.91 54.29 3hsf h ALA 4 Cb 1.21 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.98 3hsf h ALA 4 CO 0.66 0.06 -0.16 0.35 0.00 0.00 0.00 179.25 180.16 3hsf h PHE 5 N 0.00 0.69 -0.13 0.00 3.57 -1.99 -2.14 116.94 116.94 3hsf h PHE 5 Ca -0.00 -0.18 -0.12 0.00 3.53 0.00 0.00 57.97 61.20 3hsf h PHE 5 Cb 0.31 -0.16 -0.01 0.00 2.79 0.00 0.00 35.95 38.88 3hsf h PHE 5 CO 0.00 0.85 -0.44 0.28 -2.23 0.00 0.00 178.31 176.77 3hsf h VAL 6 N 0.33 1.32 -0.57 1.41 2.07 -1.91 -1.59 116.25 117.32 3hsf h VAL 6 Ca 0.06 -1.61 -0.06 0.00 0.82 0.00 0.00 66.70 65.91 3hsf h VAL 6 Cb 0.68 1.71 -0.03 0.00 -1.52 0.00 0.00 31.29 32.14 3hsf h VAL 6 CO 0.04 0.49 0.11 0.78 0.02 0.00 0.00 177.57 179.01 3hsf h ASN 7 N 0.25 0.85 1.55 0.57 4.21 -1.34 -2.35 115.58 119.31 3hsf h ASN 7 Ca 0.02 -0.17 -0.08 0.00 1.21 0.00 0.00 56.30 57.28 3hsf h ASN 7 Cb 0.89 -0.22 -0.01 0.00 -1.12 0.00 0.00 38.32 37.85 3hsf h ASN 7 CO 0.07 0.84 -0.46 0.07 -1.29 0.00 0.00 177.43 176.66 3hsf h LYS 8 N 0.86 0.00 -0.25 0.81 2.10 -1.17 -3.29 116.57 115.62 3hsf h LYS 8 Ca 0.18 0.00 -0.19 0.00 -2.00 0.00 0.00 60.65 58.64 3hsf h LYS 8 Cb 0.35 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.68 3hsf h LYS 8 CO 0.00 0.35 -0.58 1.25 -2.00 0.00 0.00 179.45 178.48 3hsf h LEU 9 N 0.00 0.92 -0.21 7.07 5.85 -0.87 -2.69 115.31 125.38 3hsf h LEU 9 Ca -0.01 -0.51 0.00 0.00 0.84 0.00 0.00 57.88 58.20 3hsf h LEU 9 Cb 1.30 -0.26 0.00 0.00 0.37 0.00 0.00 40.66 42.06 3hsf h LEU 9 CO 0.05 1.30 0.00 0.79 -0.34 0.00 0.00 178.44 180.23 3hsf n TRP 10 N -3.99 0.21 -0.09 1.25 5.03 -0.92 -2.10 117.44 116.83 3hsf n TRP 10 Ca -0.05 0.09 -0.15 0.00 3.03 0.00 0.00 57.50 60.42 3hsf n TRP 10 Cb 0.64 -0.64 -0.14 0.00 -1.03 0.00 0.00 31.31 30.15 3hsf n TRP 10 CO 0.00 0.00 0.00 -1.13 -0.03 0.00 0.00 177.69 176.53 3hsf n SER 11 N -1.70 1.22 0.01 -0.99 3.41 -1.10 -3.66 113.62 110.82 3hsf n SER 11 Ca 0.03 0.01 -0.09 0.00 -0.26 0.00 0.00 58.87 58.55 3hsf n SER 11 Cb 0.17 0.04 -0.07 0.00 -0.26 0.00 0.00 64.21 64.09 3hsf n SER 11 CO 0.00 0.00 0.00 0.24 -0.16 0.00 0.00 175.04 175.12 3hsf h MET 12 N 0.01 -0.14 -0.14 4.33 2.86 -1.35 -3.04 114.93 117.46 3hsf h MET 12 Ca -0.52 0.01 -0.05 0.00 -2.06 0.00 0.00 59.70 57.08 3hsf h MET 12 Cb 2.05 0.03 -0.01 0.00 0.06 0.00 0.00 31.60 33.73 3hsf h MET 12 CO -0.01 0.31 -0.15 0.28 1.06 0.00 0.00 176.91 178.40 3hsf h VAL 13 N -0.93 1.19 -0.33 -2.22 2.07 -1.67 -2.12 116.25 112.24 3hsf h VAL 13 Ca -0.01 -0.83 0.00 0.00 0.82 0.00 0.00 66.70 66.68 3hsf h VAL 13 Cb 0.51 1.25 0.00 0.00 -1.52 0.00 0.00 31.29 31.53 3hsf h VAL 13 CO 0.02 0.26 0.00 -3.20 0.02 0.00 0.00 177.57 174.67 3hsf n ASN 14 N -4.26 3.52 -4.65 0.57 4.05 -1.24 -4.66 115.26 108.59 3hsf n ASN 14 Ca -0.01 -2.47 -0.39 0.00 0.45 0.00 0.00 54.58 52.17 3hsf n ASN 14 Cb 0.28 -0.57 -0.08 0.00 1.23 0.00 0.00 39.78 40.64 3hsf n ASN 14 CO 0.00 0.00 0.00 -1.81 -3.05 0.00 0.00 177.26 172.40 3hsf s ASP 15 N -0.49 6.42 0.48 1.20 1.11 -0.80 -4.94 116.67 119.65 3hsf s ASP 15 Ca 0.30 0.49 0.22 0.00 0.18 0.00 0.00 52.55 53.75 3hsf s ASP 15 Cb 0.22 -2.24 1.22 0.00 1.07 0.00 0.00 42.92 43.20 3hsf s ASP 15 CO 0.10 -0.13 2.01 0.11 1.18 0.00 0.00 175.17 178.43 3hsf h LYS 16 N 7.61 0.00 -0.69 8.23 1.57 -1.89 -2.35 116.57 129.05 3hsf h LYS 16 Ca -0.34 0.00 -0.02 0.00 -1.87 0.00 0.00 60.65 58.42 3hsf h LYS 16 Cb 1.16 0.00 -0.03 0.00 0.08 0.00 0.00 32.23 33.44 3hsf h LYS 16 CO 0.71 0.17 0.36 0.66 -0.57 0.00 0.00 179.45 180.78 3hsf h SER 17 N 0.00 0.86 -0.54 0.86 4.64 -1.94 -2.43 113.55 115.00 3hsf h SER 17 Ca -0.00 -0.07 -0.28 0.00 -0.47 0.00 0.00 61.79 60.96 3hsf h SER 17 Cb 0.40 -0.22 -0.17 0.00 -0.31 0.00 0.00 62.40 62.10 3hsf h SER 17 CO 0.02 0.71 0.13 0.59 -0.87 0.00 0.00 176.83 177.41 3hsf n ASN 18 N -4.36 2.86 -0.19 4.97 3.02 -0.92 -4.64 115.26 116.00 3hsf n ASN 18 Ca 0.07 -3.73 -0.09 0.00 -0.03 0.00 0.00 54.58 50.80 3hsf n ASN 18 Cb 0.11 -0.70 0.04 0.00 -0.61 0.00 0.00 39.78 38.62 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 1.02 1.03 0.00 3.52 4.57 -1.04 -1.26 114.58 122.43 3hsf h GLU 19 Ca 0.35 -0.34 0.00 0.00 -1.18 0.00 0.00 59.36 58.18 3hsf h GLU 19 Cb 2.02 -0.08 0.00 0.00 -0.16 0.00 0.00 28.75 30.53 3hsf h GLU 19 CO 0.60 1.03 0.00 0.87 -1.18 0.00 0.00 179.01 180.33 3hsf h LYS 20 N 0.93 0.00 0.00 1.92 1.57 -1.82 -2.87 116.57 116.29 3hsf h LYS 20 Ca 0.16 0.00 -0.07 0.00 -1.87 0.00 0.00 60.65 58.87 3hsf h LYS 20 Cb 0.60 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 32.90 3hsf h LYS 20 CO 0.04 0.00 -2.02 1.19 -0.57 0.00 0.00 179.45 178.09 3hsf n PHE 21 N -2.35 0.00 -3.65 -1.35 3.72 -0.91 -4.57 117.46 108.35 3hsf n PHE 21 Ca 0.02 0.00 -0.12 0.00 -0.05 0.00 0.00 57.45 57.30 3hsf n PHE 21 Cb 0.23 -0.57 -0.08 0.00 -0.94 0.00 0.00 39.48 38.12 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 -3.26 -0.00 0.28 4.37 2.07 -0.52 -4.38 121.20 119.75 3hsf s ILE 22 Ca -0.08 0.01 -0.19 0.00 -1.41 0.00 0.00 60.65 58.98 3hsf s ILE 22 Cb 0.12 -0.92 0.02 0.00 0.13 0.00 0.00 42.46 41.80 3hsf s ILE 22 CO 0.85 0.00 0.68 -1.38 -1.91 0.00 0.00 174.94 173.18 3hsf s HIS 23 N 0.76 -0.06 0.15 3.50 -3.43 -1.22 -4.19 115.29 110.80 3hsf s HIS 23 Ca -0.03 -0.39 -0.19 0.00 -0.80 0.00 0.00 55.06 53.64 3hsf s HIS 23 Cb -0.05 0.62 -0.07 0.00 -1.43 0.00 0.00 32.58 31.64 3hsf s HIS 23 CO -0.06 -1.21 0.64 -1.58 -2.00 0.00 0.00 174.74 170.53 3hsf s TRP 24 N -3.83 3.73 0.85 0.38 0.51 -1.26 -2.15 118.94 117.17 3hsf s TRP 24 Ca 0.14 1.31 -0.11 0.00 -2.12 0.00 0.00 56.10 55.32 3hsf s TRP 24 Cb -0.05 -2.54 0.11 0.00 -0.81 0.00 0.00 33.47 30.18 3hsf s TRP 24 CO 0.08 0.47 1.13 -1.54 -0.51 0.00 0.00 176.95 176.58 3hsf s SER 25 N -1.41 3.54 -0.49 2.95 1.04 -0.88 -4.87 113.70 113.59 3hsf s SER 25 Ca 0.36 2.08 -0.27 0.00 0.48 0.00 0.00 55.95 58.59 3hsf s SER 25 Cb -0.18 -2.55 -0.01 0.00 0.10 0.00 0.00 66.02 63.37 3hsf s SER 25 CO 0.21 -2.69 1.76 -0.89 0.98 0.00 0.00 173.24 172.61 3hsf s THR 26 N -2.69 3.48 -0.12 2.02 2.01 -1.26 -4.32 115.64 114.76 3hsf s THR 26 Ca 0.65 0.41 -0.09 0.00 0.31 0.00 0.00 61.69 62.98 3hsf s THR 26 Cb -0.21 -3.89 0.03 0.00 0.01 0.00 0.00 72.50 68.44 3hsf s THR 26 CO 0.56 -0.73 0.17 -1.20 -0.69 0.00 0.00 174.62 172.74 3hsf n SER 27 N 11.24 -3.26 0.00 3.53 7.64 -1.26 -4.92 113.62 126.60 3hsf n SER 27 Ca 0.20 1.52 0.00 0.00 1.01 0.00 0.00 58.87 61.60 3hsf n SER 27 Cb 0.50 -5.22 0.00 0.00 -1.01 0.00 0.00 64.21 58.48 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 1.79 0.40 3.17 0.23 0.00 -1.26 -4.98 105.19 104.54 3hsf n GLY 28 Ca -0.29 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 45.61 3hsf n GLY 28 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 3hsf n GLU 29 N 0.00 -2.01 -4.30 1.61 1.02 -1.26 -4.89 120.64 110.81 3hsf n GLU 29 Ca 0.00 0.98 -0.16 0.00 -0.02 0.00 0.00 57.16 57.96 3hsf n GLU 29 Cb 0.00 -5.72 -0.10 0.00 -0.02 0.00 0.00 31.44 25.59 3hsf n GLU 29 CO 0.00 0.00 0.00 -1.12 1.18 0.00 0.00 177.13 177.19 3hsf s SER 30 N -3.30 1.61 -0.47 1.62 0.01 -1.26 -4.39 113.70 107.52 3hsf s SER 30 Ca 0.35 -1.21 -0.10 0.00 1.31 0.00 0.00 55.95 56.30 3hsf s SER 30 Cb -0.05 0.05 0.11 0.00 0.21 0.00 0.00 66.02 66.35 3hsf s SER 30 CO 0.72 -0.54 0.35 -0.63 0.41 0.00 0.00 173.24 173.56 3hsf s ILE 31 N -3.51 4.38 -0.24 1.44 1.01 -0.96 -2.07 121.20 121.25 3hsf s ILE 31 Ca 0.27 -1.67 -0.20 0.00 0.00 0.00 0.00 60.65 59.05 3hsf s ILE 31 Cb 0.06 -3.83 -0.02 0.00 0.01 0.00 0.00 42.46 38.67 3hsf s ILE 31 CO 0.07 -0.74 0.62 -0.69 0.00 0.00 0.00 174.94 174.20 3hsf s VAL 32 N 1.41 5.00 -0.60 2.92 1.01 -0.92 -2.53 120.40 126.70 3hsf s VAL 32 Ca 0.05 1.12 -0.07 0.00 0.00 0.00 0.00 61.98 63.08 3hsf s VAL 32 Cb -0.26 -3.92 0.16 0.00 0.00 0.00 0.00 36.38 32.35 3hsf s VAL 32 CO 0.00 0.05 0.45 -0.69 0.00 0.00 0.00 175.10 174.92 3hsf s VAL 33 N 2.36 4.18 -0.01 2.92 1.01 -0.93 -3.43 120.40 126.50 3hsf s VAL 33 Ca 0.26 -2.44 -0.22 0.00 0.00 0.00 0.00 61.98 59.58 3hsf s VAL 33 Cb -0.16 -3.71 -0.21 0.00 0.00 0.00 0.00 36.38 32.31 3hsf s VAL 33 CO 0.09 -0.86 1.14 1.55 0.00 0.00 0.00 175.10 177.01 3hsf h PRO 34 N 7.68 0.27 -2.70 2.72 0.13 -1.85 -3.27 132.00 134.97 3hsf h PRO 34 Ca -0.06 -0.23 -0.74 0.00 -0.87 0.00 0.00 66.00 64.10 3hsf h PRO 34 Cb 1.01 0.05 -0.33 0.00 0.13 0.00 0.00 31.00 31.87 3hsf h PRO 34 CO 0.76 0.90 0.28 0.09 -0.23 0.00 0.00 178.00 179.80 3hsf n ASN 35 N -4.47 5.44 0.26 1.44 4.13 -1.26 -4.81 115.26 115.99 3hsf n ASN 35 Ca -0.09 -3.41 0.10 0.00 1.68 0.00 0.00 54.58 52.86 3hsf n ASN 35 Cb 0.49 -1.06 0.67 0.00 -1.54 0.00 0.00 39.78 38.34 3hsf n ASN 35 CO 0.00 0.00 0.00 -0.09 0.28 0.00 0.00 177.26 177.45 3hsf h ARG 36 N 5.05 0.00 0.12 3.52 1.12 -1.79 -1.99 114.38 120.40 3hsf h ARG 36 Ca 0.20 0.00 -0.01 0.00 -1.11 0.00 0.00 59.98 59.06 3hsf h ARG 36 Cb 0.64 0.00 0.00 0.00 -0.01 0.00 0.00 29.97 30.60 3hsf h ARG 36 CO 1.15 0.10 -0.06 1.49 -3.11 0.00 0.00 179.97 179.54 3hsf h GLU 37 N 0.00 -0.15 -0.25 0.20 4.81 -1.92 -2.62 114.58 114.65 3hsf h GLU 37 Ca -0.00 0.01 0.07 0.00 -0.13 0.00 0.00 59.36 59.31 3hsf h GLU 37 Cb 0.20 0.03 -0.01 0.00 0.63 0.00 0.00 28.75 29.61 3hsf h GLU 37 CO 0.01 -0.10 0.25 0.00 -0.73 0.00 0.00 179.01 178.44 3hsf h ARG 38 N -0.23 0.00 0.14 1.92 -0.00 -1.97 -1.92 114.38 112.32 3hsf h ARG 38 Ca -0.02 0.00 -0.01 0.00 -0.50 0.00 0.00 59.98 59.46 3hsf h ARG 38 Cb 0.12 0.00 0.00 0.00 0.00 0.00 0.00 29.97 30.09 3hsf h ARG 38 CO 0.03 0.00 -0.07 0.35 0.00 0.00 0.00 179.97 180.28 3hsf h PHE 39 N 0.00 -0.17 0.41 3.04 3.04 -1.35 -1.51 116.94 120.39 3hsf h PHE 39 Ca 0.12 -0.00 -0.02 0.00 3.98 0.00 0.00 57.97 62.04 3hsf h PHE 39 Cb 0.61 0.06 0.00 0.00 2.56 0.00 0.00 35.95 39.18 3hsf h PHE 39 CO 0.00 0.13 -0.20 0.28 -2.02 0.00 0.00 178.31 176.50 3hsf h VAL 40 N -0.48 0.00 -0.23 1.41 2.07 -0.99 0.53 116.25 118.56 3hsf h VAL 40 Ca -0.02 -0.43 0.07 0.00 0.82 0.00 0.00 66.70 67.14 3hsf h VAL 40 Cb 0.38 0.00 -0.01 0.00 -1.52 0.00 0.00 31.29 30.14 3hsf h VAL 40 CO 0.03 0.00 0.40 1.56 0.02 0.00 0.00 177.57 179.58 3hsf h GLN 41 N -0.98 0.00 0.00 1.57 4.20 -1.50 -2.54 115.11 115.86 3hsf h GLN 41 Ca -0.06 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.65 3hsf h GLN 41 Cb 0.42 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.20 3hsf h GLN 41 CO 0.09 0.00 -0.71 0.39 -0.67 0.00 0.00 178.83 177.94 3hsf n GLU 42 N -3.35 0.00 0.00 1.46 -0.58 -0.58 -4.78 120.64 112.81 3hsf n GLU 42 Ca 0.03 0.00 0.14 0.00 -0.42 0.00 0.00 57.16 56.91 3hsf n GLU 42 Cb 0.52 -0.36 0.75 0.00 -0.57 0.00 0.00 31.44 31.78 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 -2.88 0.06 -0.08 2.62 0.31 0.17 -3.41 118.33 115.11 3hsf n VAL 43 Ca 0.00 0.01 -0.12 0.00 -0.01 0.00 0.00 64.34 64.22 3hsf n VAL 43 Cb 0.35 -0.55 -0.06 0.00 -0.91 0.00 0.00 33.84 32.67 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 0.00 -0.58 7.52 5.85 -0.63 -3.36 115.31 124.11 3hsf h LEU 44 Ca 0.00 -0.29 0.00 0.00 0.84 0.00 0.00 57.88 58.43 3hsf h LEU 44 Cb 0.20 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.23 3hsf h LEU 44 CO 0.00 1.06 0.00 -0.81 -0.34 0.00 0.00 178.44 178.35 3hsf n PRO 45 N -4.56 0.13 0.00 5.25 -0.04 -1.26 -2.20 135.00 132.33 3hsf n PRO 45 Ca -0.17 0.41 0.10 0.00 -0.04 0.00 0.00 63.50 63.80 3hsf n PRO 45 Cb 0.43 -1.77 0.52 0.00 -0.04 0.00 0.00 33.50 32.65 3hsf n PRO 45 CO 0.00 0.00 0.00 1.17 -0.04 0.00 0.00 175.50 176.63 3hsf n LYS 46 N -2.01 0.31 0.00 0.54 3.00 -1.22 -4.19 118.16 114.59 3hsf n LYS 46 Ca 0.02 0.09 0.00 0.00 -0.00 0.00 0.00 58.31 58.42 3hsf n LYS 46 Cb 0.18 -1.50 0.00 0.00 0.00 0.00 0.00 35.03 33.71 3hsf n LYS 46 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.40 178.06 3hsf n TYR 47 N -1.27 0.00 -2.20 5.64 4.02 -0.99 -5.10 117.16 117.26 3hsf n TYR 47 Ca 0.10 0.00 -0.26 0.00 -0.01 0.00 0.00 57.90 57.73 3hsf n TYR 47 Cb 0.16 0.25 0.08 0.00 -0.02 0.00 0.00 39.34 39.81 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 -1.78 2.81 -0.11 -0.72 0.08 -0.94 -5.05 117.98 112.28 3hsf s PHE 48 Ca 0.00 0.41 -0.06 0.00 0.12 0.00 0.00 56.93 57.41 3hsf s PHE 48 Cb 0.00 -3.23 -0.02 0.00 -0.57 0.00 0.00 43.02 39.20 3hsf s PHE 48 CO 0.00 -1.48 -0.11 0.87 -0.10 0.00 0.00 175.22 174.40 3hsf h LYS 49 N -0.65 0.00 -0.59 0.44 6.56 -1.87 -3.43 116.57 117.02 3hsf h LYS 49 Ca -0.44 0.00 -0.28 0.00 -1.06 0.00 0.00 60.65 58.87 3hsf h LYS 49 Cb 1.31 0.00 -0.36 0.00 -0.57 0.00 0.00 32.23 32.62 3hsf h LYS 49 CO 0.59 0.00 -1.01 0.72 -2.06 0.00 0.00 179.45 177.69 3hsf n HIS 50 N -4.25 0.58 -2.05 -1.35 8.25 -1.26 -4.96 115.22 110.18 3hsf n HIS 50 Ca -0.05 -2.36 -0.28 0.00 -0.26 0.00 0.00 57.72 54.78 3hsf n HIS 50 Cb 0.17 0.03 0.13 0.00 1.12 0.00 0.00 29.99 31.44 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 -3.05 3.92 0.09 0.41 0.15 -1.26 -5.10 113.70 108.86 3hsf s SER 51 Ca 0.25 0.35 -0.05 0.00 0.70 0.00 0.00 55.95 57.20 3hsf s SER 51 Cb 0.40 -0.66 -0.02 0.00 -1.71 0.00 0.00 66.02 64.03 3hsf s SER 51 CO -0.02 -2.21 0.11 0.54 1.20 0.00 0.00 173.24 172.86 3hsf s ASN 52 N -4.73 0.25 0.38 5.45 4.22 -1.26 -4.95 114.94 114.31 3hsf s ASN 52 Ca 0.68 -0.86 0.16 0.00 -2.14 0.00 0.00 52.86 50.69 3hsf s ASN 52 Cb -0.07 0.30 1.03 0.00 1.28 0.00 0.00 41.25 43.79 3hsf s ASN 52 CO 0.49 -0.71 1.78 2.19 -2.04 0.00 0.00 177.10 178.82 3hsf h PHE 53 N 2.87 0.73 -0.47 1.54 -5.15 -1.99 -0.50 116.94 113.96 3hsf h PHE 53 Ca -0.34 0.02 0.00 0.00 -0.20 0.00 0.00 57.97 57.46 3hsf h PHE 53 Cb 1.18 -0.21 -0.02 0.00 0.22 0.00 0.00 35.95 37.12 3hsf h PHE 53 CO 0.46 0.10 0.30 0.00 -2.00 0.00 0.00 178.31 177.17 3hsf h ALA 54 N 1.63 0.60 0.00 12.09 0.00 -2.00 -2.16 119.26 129.42 3hsf h ALA 54 Ca 0.58 -0.04 -0.07 0.00 0.00 0.00 0.00 54.91 55.37 3hsf h ALA 54 Cb 1.34 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 18.92 3hsf h ALA 54 CO -0.30 0.07 -0.33 0.77 0.00 0.00 0.00 179.25 179.45 3hsf h SER 55 N 0.64 0.00 -0.20 0.00 0.02 -1.51 -2.77 113.55 109.73 3hsf h SER 55 Ca 0.17 0.00 -0.20 0.00 -0.84 0.00 0.00 61.79 60.92 3hsf h SER 55 Cb -0.05 0.00 0.01 0.00 0.14 0.00 0.00 62.40 62.50 3hsf h SER 55 CO -0.04 0.33 -0.67 0.15 -1.14 0.00 0.00 176.83 175.47 3hsf h PHE 56 N 0.00 1.07 -0.33 3.45 3.04 -0.93 -2.33 116.94 120.91 3hsf h PHE 56 Ca -0.00 -0.43 -0.15 0.00 3.98 0.00 0.00 57.97 61.37 3hsf h PHE 56 Cb 0.71 -0.18 -0.01 0.00 2.56 0.00 0.00 35.95 39.03 3hsf h PHE 56 CO 0.00 1.26 -0.39 0.28 -2.02 0.00 0.00 178.31 177.43 3hsf h VAL 57 N 0.60 1.28 -0.04 1.41 2.07 -1.30 -2.62 116.25 117.65 3hsf h VAL 57 Ca -0.02 -1.57 -0.11 0.00 0.82 0.00 0.00 66.70 65.82 3hsf h VAL 57 Cb 1.29 1.45 -0.01 0.00 -1.52 0.00 0.00 31.29 32.49 3hsf h VAL 57 CO 0.14 0.51 -0.50 -0.09 0.02 0.00 0.00 177.57 177.65 3hsf h ARG 58 N 0.65 0.09 -0.19 1.57 9.65 -1.50 -2.53 114.38 122.13 3hsf h ARG 58 Ca 0.05 -0.05 -0.17 0.00 -1.10 0.00 0.00 59.98 58.71 3hsf h ARG 58 Cb 0.95 0.00 -0.00 0.00 -1.39 0.00 0.00 29.97 29.53 3hsf h ARG 58 CO 0.09 0.58 -0.58 1.96 2.80 0.00 0.00 179.97 184.82 3hsf h GLN 59 N 0.07 0.59 -0.08 0.20 1.08 -1.27 -1.82 115.11 113.88 3hsf h GLN 59 Ca 0.00 -0.39 -0.05 0.00 -1.45 0.00 0.00 58.65 56.76 3hsf h GLN 59 Cb 0.91 0.05 0.00 0.00 -0.05 0.00 0.00 27.48 28.40 3hsf h GLN 59 CO 0.07 1.00 -0.16 -0.07 -0.95 0.00 0.00 178.83 178.73 3hsf h LEU 60 N 0.45 0.28 -1.32 1.46 3.38 -1.35 -3.15 115.31 115.06 3hsf h LEU 60 Ca 0.00 -0.55 -0.01 0.00 0.09 0.00 0.00 57.88 57.41 3hsf h LEU 60 Cb 1.13 -0.08 -0.00 0.00 0.09 0.00 0.00 40.66 41.80 3hsf h LEU 60 CO 0.11 0.78 -0.06 0.78 0.09 0.00 0.00 178.44 180.14 3hsf h ASN 61 N -0.21 0.00 1.35 -0.43 -0.26 -1.50 -2.34 115.58 112.20 3hsf h ASN 61 Ca 0.00 0.00 -0.02 0.00 -0.56 0.00 0.00 56.30 55.73 3hsf h ASN 61 Cb 0.73 0.00 -0.00 0.00 -1.06 0.00 0.00 38.32 37.99 3hsf h ASN 61 CO 0.03 0.06 -0.07 -0.03 -1.06 0.00 0.00 177.43 176.36 3hsf h MET 62 N 0.00 0.00 0.00 0.81 4.05 -1.29 -3.34 114.93 115.16 3hsf h MET 62 Ca -0.00 0.00 -0.35 0.00 -0.28 0.00 0.00 59.70 59.07 3hsf h MET 62 Cb 0.59 0.00 -0.06 0.00 -0.80 0.00 0.00 31.60 31.33 3hsf h MET 62 CO 0.01 0.07 -2.27 0.66 0.23 0.00 0.00 176.91 175.61 3hsf n TYR 63 N -3.16 0.00 0.00 1.39 4.01 -1.09 -5.02 117.16 113.29 3hsf n TYR 63 Ca 0.02 0.00 0.00 0.00 -0.16 0.00 0.00 57.90 57.76 3hsf n TYR 63 Cb 0.43 -0.84 0.00 0.00 -0.31 0.00 0.00 39.34 38.62 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 2.12 -1.52 3.34 2.72 0.00 -0.90 -5.10 105.19 105.84 3hsf n GLY 64 Ca -0.41 0.65 -0.09 0.00 0.00 0.00 0.00 46.02 46.16 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 -0.75 -0.02 1.61 0.52 -1.06 -4.63 118.94 114.62 3hsf s TRP 65 Ca 0.00 1.51 0.00 0.00 0.02 0.00 0.00 56.10 57.63 3hsf s TRP 65 Cb 0.00 0.35 0.03 0.00 -1.15 0.00 0.00 33.47 32.70 3hsf s TRP 65 CO 0.00 -0.42 0.02 -1.01 0.02 0.00 0.00 176.95 175.57 3hsf s HIS 66 N 1.76 0.05 -1.10 -1.98 3.76 -1.03 -4.08 115.29 112.68 3hsf s HIS 66 Ca -0.08 0.11 -0.18 0.00 -0.15 0.00 0.00 55.06 54.76 3hsf s HIS 66 Cb -0.09 -0.23 0.11 0.00 1.11 0.00 0.00 32.58 33.48 3hsf s HIS 66 CO -0.14 -0.08 1.41 0.15 -0.85 0.00 0.00 174.74 175.22 3hsf s LYS 67 N 0.97 3.80 0.00 1.40 3.01 -1.26 -2.71 119.74 124.95 3hsf s LYS 67 Ca -0.08 -1.85 0.00 0.00 -1.01 0.00 0.00 55.97 53.02 3hsf s LYS 67 Cb -0.12 -5.19 0.00 0.00 -1.01 0.00 0.00 37.83 31.51 3hsf s LYS 67 CO -0.03 -1.98 0.00 1.55 0.51 0.00 0.00 175.35 175.41 3hsf n VAL 68 N 5.81 0.00 -2.15 3.17 3.14 -1.26 -4.97 118.33 122.07 3hsf n VAL 68 Ca 0.34 0.00 -0.03 0.00 -2.96 0.00 0.00 64.34 61.70 3hsf n VAL 68 Cb 0.47 -1.03 -0.02 0.00 -1.06 0.00 0.00 33.84 32.20 3hsf n VAL 68 CO 0.00 0.00 0.00 1.67 -6.46 0.00 0.00 176.83 172.04 3hsf n GLN 69 N 0.00 -2.62 -2.49 1.45 7.27 -1.26 -4.89 117.38 114.85 3hsf n GLN 69 Ca 0.00 2.19 -0.43 0.00 0.07 0.00 0.00 57.00 58.83 3hsf n GLN 69 Cb 0.00 -3.43 -0.02 0.00 2.41 0.00 0.00 30.24 29.20 3hsf n GLN 69 CO 0.00 0.00 0.00 0.34 0.07 0.00 0.00 177.06 177.47 3hsf s ASP 70 N -0.48 6.63 -0.11 1.69 -1.08 -1.26 -4.86 116.67 117.20 3hsf s ASP 70 Ca -0.15 0.89 0.16 0.00 -0.52 0.00 0.00 52.55 52.94 3hsf s ASP 70 Cb 0.01 -2.54 -0.24 0.00 -1.46 0.00 0.00 42.92 38.69 3hsf s ASP 70 CO 0.47 -1.17 0.38 0.55 0.52 0.00 0.00 175.17 175.91 3hsf n VAL 71 N 6.52 1.37 -3.57 1.11 3.14 -1.26 -4.79 118.33 120.84 3hsf n VAL 71 Ca 0.14 -0.80 -0.41 0.00 -2.96 0.00 0.00 64.34 60.31 3hsf n VAL 71 Cb 0.48 -0.66 -0.10 0.00 -1.06 0.00 0.00 33.84 32.49 3hsf n VAL 71 CO 0.00 0.00 0.00 -0.54 -6.46 0.00 0.00 176.83 169.83 3hsf s LYS 72 N -2.63 2.76 0.10 1.45 1.02 -1.26 -4.92 119.74 116.26 3hsf s LYS 72 Ca -0.07 -1.26 0.10 0.00 0.02 0.00 0.00 55.97 54.76 3hsf s LYS 72 Cb 0.07 -3.80 -0.17 0.00 -0.52 0.00 0.00 37.83 33.41 3hsf s LYS 72 CO 0.83 -0.84 1.13 0.66 -0.92 0.00 0.00 175.35 176.21 3hsf h SER 73 N 8.47 0.00 0.00 2.83 4.64 -2.03 -3.41 113.55 124.05 3hsf h SER 73 Ca -0.25 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.07 3hsf h SER 73 Cb 1.10 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.19 3hsf h SER 73 CO 0.73 0.90 0.00 0.61 -0.87 0.00 0.00 176.83 178.20 3hsf n GLY 74 N 1.38 -0.41 2.73 -0.77 0.00 -1.26 -5.00 105.19 101.86 3hsf n GLY 74 Ca -0.04 0.00 -0.00 0.00 0.00 0.00 0.00 46.02 45.98 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 -7.69 0.00 1.61 2.88 -1.26 -5.00 113.62 104.15 3hsf n SER 75 Ca 0.00 1.42 0.00 0.00 -1.33 0.00 0.00 58.87 58.96 3hsf n SER 75 Cb 0.00 -5.26 0.00 0.00 -0.75 0.00 0.00 64.21 58.20 3hsf n SER 75 CO 0.00 0.00 0.00 0.23 -1.23 0.00 0.00 175.04 174.04 3hsf n MET 76 N 0.77 0.00 -0.02 -1.46 2.81 -1.26 -4.83 117.12 113.13 3hsf n MET 76 Ca -0.02 0.00 -0.01 0.00 -1.81 0.00 0.00 57.70 55.86 3hsf n MET 76 Cb 0.04 -0.56 -0.00 0.00 -0.71 0.00 0.00 33.22 31.99 3hsf n MET 76 CO 0.00 0.00 0.00 1.28 1.51 0.00 0.00 175.97 178.76 3hsf n LEU 77 N -0.42 0.42 0.00 4.03 4.32 -1.26 -5.08 117.00 119.01 3hsf n LEU 77 Ca 0.00 0.33 0.00 0.00 -0.02 0.00 0.00 56.01 56.32 3hsf n LEU 77 Cb 0.00 -0.59 0.00 0.00 -1.62 0.00 0.00 43.42 41.21 3hsf n LEU 77 CO 0.00 -0.49 0.00 -0.24 -1.22 0.00 0.00 177.39 175.44 3hsf n SER 78 N -2.81 0.00 -2.55 -1.43 2.88 -1.26 -5.14 113.62 103.31 3hsf n SER 78 Ca -0.02 0.00 -0.04 0.00 -1.33 0.00 0.00 58.87 57.48 3hsf n SER 78 Cb 0.06 0.00 -0.03 0.00 -0.75 0.00 0.00 64.21 63.49 3hsf n SER 78 CO 0.00 0.00 0.00 -3.20 -1.23 0.00 0.00 175.04 170.61 3hsf n ASN 79 N -0.52 -3.16 -4.77 -3.46 2.85 -1.26 -4.92 115.26 100.03 3hsf n ASN 79 Ca 0.00 1.47 -0.33 0.00 -0.11 0.00 0.00 54.58 55.61 3hsf n ASN 79 Cb 0.00 -4.99 0.04 0.00 1.24 0.00 0.00 39.78 36.07 3hsf n ASN 79 CO 0.00 0.00 0.00 0.21 -2.11 0.00 0.00 177.26 175.36 3hsf s ASN 80 N -0.60 5.11 0.33 1.20 2.47 -1.26 -5.05 114.94 117.15 3hsf s ASN 80 Ca -0.19 2.06 0.08 0.00 0.42 0.00 0.00 52.86 55.23 3hsf s ASN 80 Cb 0.01 -2.56 -0.04 0.00 -1.45 0.00 0.00 41.25 37.21 3hsf s ASN 80 CO 0.53 -1.63 0.13 -0.62 -3.72 0.00 0.00 177.10 171.79 3hsf s ASP 81 N -2.41 4.71 -0.55 -4.21 2.15 -1.26 -5.02 116.67 110.07 3hsf s ASP 81 Ca 0.69 -0.74 -0.00 0.00 0.43 0.00 0.00 52.55 52.92 3hsf s ASP 81 Cb -0.22 -0.76 0.48 0.00 -0.30 0.00 0.00 42.92 42.12 3hsf s ASP 81 CO 0.40 -0.26 1.98 -0.24 -0.17 0.00 0.00 175.17 176.87 3hsf n SER 82 N -1.13 6.30 -3.76 -0.34 2.88 -1.26 -4.85 113.62 111.46 3hsf n SER 82 Ca -0.03 -3.62 -0.24 0.00 -1.33 0.00 0.00 58.87 53.64 3hsf n SER 82 Cb 0.61 -0.93 -0.17 0.00 -0.75 0.00 0.00 64.21 62.96 3hsf n SER 82 CO 0.00 0.00 0.00 -0.60 -1.23 0.00 0.00 175.04 173.21 3hsf s ARG 83 N -3.38 0.63 -0.20 -1.46 3.52 -1.26 -4.51 118.95 112.29 3hsf s ARG 83 Ca 0.58 -0.04 -0.00 0.00 -0.13 0.00 0.00 55.73 56.13 3hsf s ARG 83 Cb 0.46 -1.30 0.01 0.00 -1.56 0.00 0.00 34.95 32.57 3hsf s ARG 83 CO 0.03 -0.40 -0.15 -1.58 -0.81 0.00 0.00 175.30 172.39 3hsf s TRP 84 N 1.94 2.86 -0.28 5.12 0.52 -1.23 -5.00 118.94 122.87 3hsf s TRP 84 Ca 0.03 -1.48 -0.03 0.00 0.02 0.00 0.00 56.10 54.65 3hsf s TRP 84 Cb -0.14 -1.98 0.03 0.00 -1.15 0.00 0.00 33.47 30.23 3hsf s TRP 84 CO -0.06 -0.74 -0.00 -1.21 0.02 0.00 0.00 176.95 174.96 3hsf s GLU 85 N 1.34 2.77 -0.47 4.98 2.02 -1.26 -2.18 118.70 125.90 3hsf s GLU 85 Ca 0.04 -1.04 -0.17 0.00 0.02 0.00 0.00 54.97 53.82 3hsf s GLU 85 Cb -0.14 -3.16 0.05 0.00 0.10 0.00 0.00 34.13 30.99 3hsf s GLU 85 CO -0.10 -0.49 0.47 -0.06 0.02 0.00 0.00 175.26 175.11 3hsf s PHE 86 N 1.35 3.16 -0.03 1.61 0.40 -1.05 -4.43 117.98 119.00 3hsf s PHE 86 Ca -0.01 -0.64 -0.10 0.00 -0.60 0.00 0.00 56.93 55.58 3hsf s PHE 86 Cb -0.18 -3.17 -0.05 0.00 0.51 0.00 0.00 43.02 40.13 3hsf s PHE 86 CO -0.01 -0.83 0.28 -1.21 0.70 0.00 0.00 175.22 174.15 3hsf s GLU 87 N 2.08 3.66 -0.65 0.44 2.02 -1.10 -2.27 118.70 122.87 3hsf s GLU 87 Ca 0.10 0.09 -0.24 0.00 0.02 0.00 0.00 54.97 54.93 3hsf s GLU 87 Cb -0.20 -3.16 0.05 0.00 0.10 0.00 0.00 34.13 30.92 3hsf s GLU 87 CO 0.10 0.70 1.06 1.21 0.02 0.00 0.00 175.26 178.35 3hsf s ASN 88 N -1.28 6.22 0.00 -0.19 3.84 -1.26 -2.45 114.94 119.82 3hsf s ASN 88 Ca 0.22 -0.64 0.00 0.00 0.21 0.00 0.00 52.86 52.65 3hsf s ASN 88 Cb -0.14 -2.47 0.00 0.00 -0.55 0.00 0.00 41.25 38.09 3hsf s ASN 88 CO 0.11 -1.51 0.34 1.21 -2.79 0.00 0.00 177.10 174.46 3hsf n GLU 89 N 8.15 0.00 0.00 0.43 4.07 -1.26 -4.72 120.64 127.31 3hsf n GLU 89 Ca -0.00 0.16 0.00 0.00 -0.06 0.00 0.00 57.16 57.26 3hsf n GLU 89 Cb 0.47 -0.92 0.00 0.00 -0.06 0.00 0.00 31.44 30.93 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 -0.97 0.00 -2.79 5.31 1.74 -1.26 -2.60 116.66 116.09 3hsf n ARG 90 Ca 0.00 0.00 -0.39 0.00 -0.77 0.00 0.00 57.85 56.69 3hsf n ARG 90 Cb 0.00 0.00 0.00 0.00 -1.02 0.00 0.00 32.46 31.44 3hsf n ARG 90 CO 0.00 0.00 0.00 -2.39 -1.52 0.00 0.00 177.63 173.72 3hsf n HIS 91 N 0.00 2.91 0.72 -1.55 1.44 -1.26 -5.21 115.22 112.27 3hsf n HIS 91 Ca 0.00 -2.85 0.06 0.00 -2.01 0.00 0.00 57.72 52.92 3hsf n HIS 91 Cb 0.00 -1.07 0.34 0.00 0.12 0.00 0.00 29.99 29.38 3hsf n HIS 91 CO 0.00 0.00 0.00 0.00 -2.81 0.00 0.00 176.34 173.53