#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 -1.63 -2.64 0.00 1.74 -1.26 -4.95 116.66 107.92 3hsf n ARG 2 Ca 0.00 1.17 -0.35 0.00 -0.77 0.00 0.00 57.85 57.90 3hsf n ARG 2 Cb 0.00 -5.48 -0.05 0.00 -1.02 0.00 0.00 32.46 25.91 3hsf n ARG 2 CO 0.00 0.00 0.00 -1.25 -1.52 0.00 0.00 177.63 174.86 3hsf s PRO 3 N -3.79 4.14 0.43 5.56 0.04 -1.26 -4.92 135.00 135.20 3hsf s PRO 3 Ca 0.19 1.36 0.30 0.00 0.04 0.00 0.00 61.00 62.89 3hsf s PRO 3 Cb -0.03 -2.38 1.51 0.00 0.04 0.00 0.00 34.50 33.64 3hsf s PRO 3 CO 0.76 -0.14 1.91 0.00 0.04 0.00 0.00 177.00 179.57 3hsf h ALA 4 N 2.21 1.00 -0.12 8.56 0.00 -1.99 -2.59 119.26 126.33 3hsf h ALA 4 Ca -0.49 0.00 -0.11 0.00 0.00 0.00 0.00 54.91 54.31 3hsf h ALA 4 Cb 1.21 0.00 0.00 0.00 0.00 0.00 0.00 17.79 19.00 3hsf h ALA 4 CO 0.61 0.00 -0.36 0.35 0.00 0.00 0.00 179.25 179.86 3hsf h PHE 5 N 0.00 0.58 -0.04 0.00 3.57 -1.99 -2.30 116.94 116.76 3hsf h PHE 5 Ca 0.00 -0.23 -0.13 0.00 3.53 0.00 0.00 57.97 61.13 3hsf h PHE 5 Cb 0.13 -0.10 -0.01 0.00 2.79 0.00 0.00 35.95 38.75 3hsf h PHE 5 CO 0.00 0.97 -0.58 0.28 -2.23 0.00 0.00 178.31 176.75 3hsf h VAL 6 N 0.03 1.40 -0.63 1.41 2.07 -1.86 -1.72 116.25 116.94 3hsf h VAL 6 Ca -0.01 -1.95 -0.07 0.00 0.82 0.00 0.00 66.70 65.49 3hsf h VAL 6 Cb 0.98 2.01 -0.03 0.00 -1.52 0.00 0.00 31.29 32.74 3hsf h VAL 6 CO 0.08 0.57 0.12 0.78 0.02 0.00 0.00 177.57 179.14 3hsf h ASN 7 N 0.09 0.98 1.38 0.57 4.21 -1.46 -2.44 115.58 118.90 3hsf h ASN 7 Ca -0.00 -0.25 -0.06 0.00 1.21 0.00 0.00 56.30 57.20 3hsf h ASN 7 Cb 1.05 -0.26 -0.01 0.00 -1.12 0.00 0.00 38.32 37.98 3hsf h ASN 7 CO 0.08 0.98 -0.27 0.07 -1.29 0.00 0.00 177.43 177.00 3hsf h LYS 8 N 0.94 0.00 0.00 0.81 2.10 -1.26 -3.13 116.57 116.03 3hsf h LYS 8 Ca 0.19 0.00 -0.08 0.00 -2.00 0.00 0.00 60.65 58.77 3hsf h LYS 8 Cb 0.40 0.00 -0.01 0.00 -0.90 0.00 0.00 32.23 31.72 3hsf h LYS 8 CO 0.01 0.27 -0.36 1.25 -2.00 0.00 0.00 179.45 178.61 3hsf h LEU 9 N 0.00 0.00 0.00 7.07 5.85 -0.83 -2.64 115.31 124.76 3hsf h LEU 9 Ca -0.00 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.72 3hsf h LEU 9 Cb 1.03 0.00 0.00 0.00 0.37 0.00 0.00 40.66 42.06 3hsf h LEU 9 CO 0.03 0.36 0.00 0.79 -0.34 0.00 0.00 178.44 179.29 3hsf n TRP 10 N -3.74 0.00 -0.06 1.25 5.03 -1.09 -2.49 117.44 116.34 3hsf n TRP 10 Ca -0.01 0.00 -0.02 0.00 3.03 0.00 0.00 57.50 60.49 3hsf n TRP 10 Cb 0.45 -0.27 -0.16 0.00 -1.03 0.00 0.00 31.31 30.30 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 -1.27 0.08 0.01 -0.99 3.41 -1.00 -3.61 113.62 110.24 3hsf n SER 11 Ca 0.13 0.03 -0.15 0.00 -0.26 0.00 0.00 58.87 58.62 3hsf n SER 11 Cb 0.20 1.24 -0.14 0.00 -0.26 0.00 0.00 64.21 65.25 3hsf n SER 11 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 3hsf h MET 12 N 0.00 0.14 -0.26 4.33 -0.00 -1.57 -3.33 114.93 114.25 3hsf h MET 12 Ca -0.34 -0.24 0.00 0.00 -0.00 0.00 0.00 59.70 59.12 3hsf h MET 12 Cb 1.79 0.09 0.00 0.00 -0.00 0.00 0.00 31.60 33.48 3hsf h MET 12 CO 0.02 0.88 0.00 0.28 -0.00 0.00 0.00 176.91 178.09 3hsf n VAL 13 N -3.29 0.34 0.26 -0.10 0.31 -1.04 -4.13 118.33 110.68 3hsf n VAL 13 Ca -0.22 -0.43 0.13 0.00 -0.01 0.00 0.00 64.34 63.81 3hsf n VAL 13 Cb 1.05 0.38 0.66 0.00 -0.91 0.00 0.00 33.84 35.01 3hsf n VAL 13 CO 0.00 0.00 0.00 -1.13 -1.32 0.00 0.00 176.83 174.38 3hsf h ASN 14 N 2.39 0.00 -2.77 4.52 -0.73 -1.67 -3.43 115.58 113.89 3hsf h ASN 14 Ca 0.00 0.00 -0.30 0.00 1.87 0.00 0.00 56.30 57.87 3hsf h ASN 14 Cb 0.53 0.00 0.01 0.00 0.27 0.00 0.00 38.32 39.14 3hsf h ASN 14 CO 0.00 0.00 -0.42 -0.67 -0.37 0.00 0.00 177.43 175.97 3hsf n ASP 15 N -2.43 -4.76 0.00 1.15 2.03 -1.26 -4.95 116.55 106.33 3hsf n ASP 15 Ca -0.01 -0.11 0.00 0.00 0.52 0.00 0.00 54.79 55.20 3hsf n ASP 15 Cb 0.11 -3.76 0.00 0.00 -0.72 0.00 0.00 41.12 36.75 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 -2.80 0.00 0.09 -0.67 4.76 -1.26 -3.81 118.16 114.46 3hsf n LYS 16 Ca -0.13 0.04 -0.08 0.00 -2.87 0.00 0.00 58.31 55.26 3hsf n LYS 16 Cb 0.61 -0.31 -0.04 0.00 -1.84 0.00 0.00 35.03 33.45 3hsf n LYS 16 CO 0.00 0.00 0.00 0.66 -1.37 0.00 0.00 177.40 176.69 3hsf h SER 17 N 0.00 0.17 -0.95 4.39 4.64 -1.93 -3.18 113.55 116.70 3hsf h SER 17 Ca 0.00 -0.15 -0.62 0.00 -0.47 0.00 0.00 61.79 60.55 3hsf h SER 17 Cb 0.00 -0.05 -0.28 0.00 -0.31 0.00 0.00 62.40 61.76 3hsf h SER 17 CO 0.00 1.01 0.80 -0.46 -0.87 0.00 0.00 176.83 177.31 3hsf n ASN 18 N -3.56 6.92 0.26 4.97 0.23 -1.26 -4.57 115.26 118.25 3hsf n ASN 18 Ca -0.03 -3.69 0.12 0.00 -0.53 0.00 0.00 54.58 50.46 3hsf n ASN 18 Cb 0.85 -0.96 0.72 0.00 -2.08 0.00 0.00 39.78 38.32 3hsf n ASN 18 CO 0.00 0.00 0.00 1.05 -0.93 0.00 0.00 177.26 177.38 3hsf h GLU 19 N 1.77 0.00 -0.98 -3.83 4.11 -1.65 -2.07 114.58 111.94 3hsf h GLU 19 Ca 0.58 0.00 -0.40 0.00 0.07 0.00 0.00 59.36 59.61 3hsf h GLU 19 Cb 1.16 0.00 -0.24 0.00 0.50 0.00 0.00 28.75 30.17 3hsf h GLU 19 CO 1.44 0.12 0.51 1.63 0.07 0.00 0.00 179.01 182.78 3hsf n LYS 20 N -3.68 2.18 0.00 1.06 4.76 -1.26 -4.64 118.16 116.58 3hsf n LYS 20 Ca -0.02 -2.51 0.00 0.00 -2.87 0.00 0.00 58.31 52.91 3hsf n LYS 20 Cb 0.23 -1.99 0.00 0.00 -1.84 0.00 0.00 35.03 31.43 3hsf n LYS 20 CO 0.00 0.00 0.00 1.19 -1.37 0.00 0.00 177.40 177.22 3hsf n PHE 21 N -0.78 -0.13 -3.77 2.13 3.72 -0.80 -5.07 117.46 112.75 3hsf n PHE 21 Ca 0.48 0.00 -0.32 0.00 -0.05 0.00 0.00 57.45 57.56 3hsf n PHE 21 Cb 1.45 0.14 -0.05 0.00 -0.94 0.00 0.00 39.48 40.09 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 -0.29 5.27 0.13 4.37 2.07 -1.06 -4.29 121.20 127.40 3hsf s ILE 22 Ca 0.00 -0.07 -0.24 0.00 -1.41 0.00 0.00 60.65 58.93 3hsf s ILE 22 Cb 0.00 -3.61 0.07 0.00 0.13 0.00 0.00 42.46 39.05 3hsf s ILE 22 CO 0.00 0.15 0.62 -1.38 -1.91 0.00 0.00 174.94 172.42 3hsf s HIS 23 N -1.53 -0.54 0.46 3.50 -3.43 -1.24 -4.53 115.29 107.98 3hsf s HIS 23 Ca 0.36 0.40 -0.20 0.00 -0.80 0.00 0.00 55.06 54.82 3hsf s HIS 23 Cb -0.13 0.54 -0.10 0.00 -1.43 0.00 0.00 32.58 31.47 3hsf s HIS 23 CO 0.24 -0.81 0.98 -1.58 -2.00 0.00 0.00 174.74 171.56 3hsf s TRP 24 N -3.48 3.24 0.79 0.38 0.52 -1.26 -2.59 118.94 116.54 3hsf s TRP 24 Ca 0.00 1.58 -0.07 0.00 0.02 0.00 0.00 56.10 57.62 3hsf s TRP 24 Cb -0.01 -2.90 0.13 0.00 -1.15 0.00 0.00 33.47 29.54 3hsf s TRP 24 CO -0.11 -0.36 1.10 0.45 0.02 0.00 0.00 176.95 178.05 3hsf s SER 25 N -2.30 4.13 0.39 2.95 0.15 -1.03 -4.88 113.70 113.12 3hsf s SER 25 Ca 0.63 0.10 -0.27 0.00 0.70 0.00 0.00 55.95 57.10 3hsf s SER 25 Cb -0.11 -0.47 -0.10 0.00 -1.71 0.00 0.00 66.02 63.63 3hsf s SER 25 CO 0.18 -2.03 1.46 -0.89 1.20 0.00 0.00 173.24 173.16 3hsf s THR 26 N -3.40 2.09 0.00 6.45 2.01 -1.26 -3.01 115.64 118.52 3hsf s THR 26 Ca 0.67 0.09 0.00 0.00 0.31 0.00 0.00 61.69 62.75 3hsf s THR 26 Cb -0.07 -3.05 0.00 0.00 0.01 0.00 0.00 72.50 69.39 3hsf s THR 26 CO 0.47 0.02 0.00 -0.24 -0.69 0.00 0.00 174.62 174.18 3hsf n SER 27 N 0.31 0.00 0.00 3.53 2.88 -1.26 -4.91 113.62 114.17 3hsf n SER 27 Ca 0.02 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.56 3hsf n SER 27 Cb 0.40 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.86 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 0.00 0.39 2.44 0.46 0.00 -1.16 -5.02 105.19 102.30 3hsf n GLY 28 Ca 0.00 -2.27 -0.20 0.00 0.00 0.00 0.00 46.02 43.54 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 -1.91 -3.64 1.61 -0.58 -1.26 -4.87 120.64 109.98 3hsf n GLU 29 Ca 0.00 0.98 -0.07 0.00 -0.42 0.00 0.00 57.16 57.65 3hsf n GLU 29 Cb 0.00 -5.66 -0.07 0.00 -0.57 0.00 0.00 31.44 25.14 3hsf n GLU 29 CO 0.00 0.00 0.00 -1.54 -0.48 0.00 0.00 177.13 175.11 3hsf s SER 30 N -2.09 -0.36 0.06 1.62 1.04 -1.26 -3.96 113.70 108.76 3hsf s SER 30 Ca 0.02 0.67 0.08 0.00 0.48 0.00 0.00 55.95 57.20 3hsf s SER 30 Cb -0.01 0.74 -0.03 0.00 0.10 0.00 0.00 66.02 66.81 3hsf s SER 30 CO 0.02 -0.11 -0.20 -0.63 0.98 0.00 0.00 173.24 173.30 3hsf s ILE 31 N 0.31 2.67 -0.07 -1.02 1.01 -0.94 -2.47 121.20 120.69 3hsf s ILE 31 Ca 0.03 -1.32 0.04 0.00 0.00 0.00 0.00 60.65 59.40 3hsf s ILE 31 Cb -0.05 -2.14 -0.00 0.00 0.01 0.00 0.00 42.46 40.28 3hsf s ILE 31 CO -0.09 0.28 -0.22 -0.69 0.00 0.00 0.00 174.94 174.22 3hsf s VAL 32 N -0.96 1.84 -0.70 2.92 1.01 -1.07 -1.99 120.40 121.44 3hsf s VAL 32 Ca 0.15 -0.91 -0.04 0.00 0.00 0.00 0.00 61.98 61.17 3hsf s VAL 32 Cb -0.10 -1.58 0.18 0.00 0.00 0.00 0.00 36.38 34.87 3hsf s VAL 32 CO 0.06 0.51 0.55 -0.69 0.00 0.00 0.00 175.10 175.53 3hsf s VAL 33 N 0.19 4.12 0.50 2.92 1.01 -0.98 -3.68 120.40 124.48 3hsf s VAL 33 Ca -0.12 -3.04 0.22 0.00 0.00 0.00 0.00 61.98 59.04 3hsf s VAL 33 Cb -0.15 -3.63 0.28 0.00 0.00 0.00 0.00 36.38 32.87 3hsf s VAL 33 CO 0.06 -0.94 2.12 1.55 0.00 0.00 0.00 175.10 177.89 3hsf h PRO 34 N 6.97 0.00 -2.41 2.72 0.13 -1.85 -2.56 132.00 135.00 3hsf h PRO 34 Ca 0.03 0.00 -0.50 0.00 -0.87 0.00 0.00 66.00 64.67 3hsf h PRO 34 Cb 0.94 0.00 -0.37 0.00 0.13 0.00 0.00 31.00 31.71 3hsf h PRO 34 CO 0.74 0.07 -0.78 0.54 -0.23 0.00 0.00 178.00 178.34 3hsf s ASN 35 N -6.60 2.46 0.31 1.44 2.20 -1.26 -4.53 114.94 108.96 3hsf s ASN 35 Ca -0.04 -1.80 0.26 0.00 -0.94 0.00 0.00 52.86 50.34 3hsf s ASN 35 Cb 0.15 -0.06 1.01 0.00 -2.00 0.00 0.00 41.25 40.35 3hsf s ASN 35 CO 0.62 -0.32 1.77 -0.09 -2.94 0.00 0.00 177.10 176.14 3hsf h ARG 36 N 7.31 0.00 0.00 3.55 1.12 -1.71 -2.12 114.38 122.53 3hsf h ARG 36 Ca 0.01 0.00 -0.01 0.00 -1.11 0.00 0.00 59.98 58.87 3hsf h ARG 36 Cb 1.01 0.00 -0.00 0.00 -0.01 0.00 0.00 29.97 30.96 3hsf h ARG 36 CO 0.27 0.00 -0.08 1.49 -3.11 0.00 0.00 179.97 178.54 3hsf h GLU 37 N 0.00 0.00 -0.03 0.20 4.57 -1.93 -3.10 114.58 114.28 3hsf h GLU 37 Ca 0.00 0.00 -0.09 0.00 -1.18 0.00 0.00 59.36 58.09 3hsf h GLU 37 Cb 0.47 0.00 -0.01 0.00 -0.16 0.00 0.00 28.75 29.04 3hsf h GLU 37 CO 0.00 0.45 -0.41 -0.09 -1.18 0.00 0.00 179.01 177.78 3hsf h ARG 38 N -1.00 0.07 0.35 1.92 2.43 -1.99 -2.36 114.38 113.80 3hsf h ARG 38 Ca -0.02 -0.03 -0.02 0.00 -0.81 0.00 0.00 59.98 59.11 3hsf h ARG 38 Cb 0.49 -0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.04 3hsf h ARG 38 CO -0.01 0.47 -0.17 0.35 -1.51 0.00 0.00 179.97 179.11 3hsf h PHE 39 N 0.06 -0.43 -1.00 2.20 3.57 -1.52 -2.38 116.94 117.45 3hsf h PHE 39 Ca 0.00 -0.01 0.15 0.00 3.53 0.00 0.00 57.97 61.64 3hsf h PHE 39 Cb 0.75 0.14 -0.09 0.00 2.79 0.00 0.00 35.95 39.55 3hsf h PHE 39 CO 0.00 -0.27 0.62 0.28 -2.23 0.00 0.00 178.31 176.72 3hsf h VAL 40 N -0.53 0.83 -0.90 1.41 2.07 -1.59 0.78 116.25 118.32 3hsf h VAL 40 Ca -0.05 -0.30 0.07 0.00 0.82 0.00 0.00 66.70 67.23 3hsf h VAL 40 Cb 0.36 -0.13 -0.06 0.00 -1.52 0.00 0.00 31.29 29.94 3hsf h VAL 40 CO 0.08 0.16 0.59 -0.61 0.02 0.00 0.00 177.57 177.81 3hsf h GLN 41 N 0.89 0.99 -0.01 1.57 5.75 -1.37 -2.80 115.11 120.14 3hsf h GLN 41 Ca 0.53 -0.06 -0.08 0.00 -0.15 0.00 0.00 58.65 58.88 3hsf h GLN 41 Cb 0.67 -0.22 -0.17 0.00 1.07 0.00 0.00 27.48 28.82 3hsf h GLN 41 CO -0.31 0.66 -0.74 0.39 -2.65 0.00 0.00 178.83 176.18 3hsf n GLU 42 N -4.49 0.90 0.00 1.69 1.02 -0.45 -4.82 120.64 114.49 3hsf n GLU 42 Ca 0.14 -2.74 0.00 0.00 -0.02 0.00 0.00 57.16 54.54 3hsf n GLU 42 Cb 0.20 -0.91 0.00 0.00 -0.02 0.00 0.00 31.44 30.71 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 -0.40 0.00 -0.01 2.62 0.31 0.26 -4.80 118.33 116.30 3hsf n VAL 43 Ca 0.13 0.00 -0.16 0.00 -0.01 0.00 0.00 64.34 64.30 3hsf n VAL 43 Cb 0.89 0.00 -0.11 0.00 -0.91 0.00 0.00 33.84 33.72 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 0.41 0.00 7.52 5.85 -1.55 -3.18 115.31 124.37 3hsf h LEU 44 Ca 0.00 -0.74 0.00 0.00 0.84 0.00 0.00 57.88 57.98 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 1.10 0.00 -0.81 -0.34 0.00 0.00 178.44 178.39 3hsf n PRO 45 N -4.35 0.80 0.06 5.25 -0.04 -1.26 -2.00 135.00 133.48 3hsf n PRO 45 Ca -0.10 0.00 -0.16 0.00 -0.04 0.00 0.00 63.50 63.20 3hsf n PRO 45 Cb 0.59 -1.50 -0.14 0.00 -0.04 0.00 0.00 33.50 32.41 3hsf n PRO 45 CO 0.00 0.00 0.00 -0.22 -0.04 0.00 0.00 175.50 175.24 3hsf h LYS 46 N 0.00 0.24 0.01 0.54 1.63 -1.86 -3.39 116.57 113.74 3hsf h LYS 46 Ca 0.00 -0.41 -0.40 0.00 -0.85 0.00 0.00 60.65 58.99 3hsf h LYS 46 Cb 0.09 0.15 -0.06 0.00 -0.60 0.00 0.00 32.23 31.81 3hsf h LYS 46 CO 0.00 1.11 -2.40 0.66 -3.45 0.00 0.00 179.45 175.36 3hsf n TYR 47 N -3.45 0.17 -2.37 1.91 4.02 -1.22 -4.99 117.16 111.23 3hsf n TYR 47 Ca -0.15 0.04 -0.26 0.00 -0.01 0.00 0.00 57.90 57.52 3hsf n TYR 47 Cb 1.04 -1.02 0.15 0.00 -0.02 0.00 0.00 39.34 39.49 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 -3.51 -3.31 -0.05 -0.72 3.72 -0.85 -5.07 117.46 107.67 3hsf n PHE 48 Ca -0.46 -1.59 -0.05 0.00 -0.05 0.00 0.00 57.45 55.31 3hsf n PHE 48 Cb 0.97 -0.86 -0.02 0.00 -0.94 0.00 0.00 39.48 38.63 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 -3.25 0.30 -2.34 -1.08 5.02 -1.26 -4.67 118.16 110.88 3hsf n LYS 49 Ca 0.17 0.16 0.01 0.00 -2.02 0.00 0.00 58.31 56.62 3hsf n LYS 49 Cb 0.60 -1.07 0.04 0.00 -0.02 0.00 0.00 35.03 34.59 3hsf n LYS 49 CO 0.00 0.00 0.00 0.72 -0.52 0.00 0.00 177.40 177.60 3hsf n HIS 50 N -3.63 0.50 -2.70 2.13 8.25 -1.26 -4.91 115.22 113.60 3hsf n HIS 50 Ca -0.08 -1.54 -0.30 0.00 -0.26 0.00 0.00 57.72 55.55 3hsf n HIS 50 Cb 0.28 0.01 -0.02 0.00 1.12 0.00 0.00 29.99 31.38 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 -2.87 6.43 0.30 0.41 0.15 -1.26 -5.09 113.70 111.77 3hsf s SER 51 Ca 0.26 1.12 0.08 0.00 0.70 0.00 0.00 55.95 58.11 3hsf s SER 51 Cb 0.34 -2.32 -0.04 0.00 -1.71 0.00 0.00 66.02 62.29 3hsf s SER 51 CO -0.08 -0.49 0.17 0.21 1.20 0.00 0.00 173.24 174.24 3hsf s ASN 52 N -3.49 5.06 0.37 5.45 3.84 -1.26 -4.84 114.94 120.07 3hsf s ASN 52 Ca 0.51 -0.53 0.07 0.00 0.21 0.00 0.00 52.86 53.13 3hsf s ASN 52 Cb -0.10 -1.01 0.79 0.00 -0.55 0.00 0.00 41.25 40.38 3hsf s ASN 52 CO 0.37 -0.18 1.96 0.15 -2.79 0.00 0.00 177.10 176.60 3hsf h PHE 53 N 1.51 0.72 -0.93 0.43 3.57 -1.99 -1.07 116.94 119.19 3hsf h PHE 53 Ca -0.45 0.02 -0.01 0.00 3.53 0.00 0.00 57.97 61.06 3hsf h PHE 53 Cb 1.25 -0.23 -0.04 0.00 2.79 0.00 0.00 35.95 39.71 3hsf h PHE 53 CO 0.59 0.36 0.55 0.00 -2.23 0.00 0.00 178.31 177.59 3hsf h ALA 54 N 1.62 1.18 -0.01 2.41 0.00 -2.00 -1.42 119.26 121.04 3hsf h ALA 54 Ca 0.32 -0.10 -0.09 0.00 0.00 0.00 0.00 54.91 55.03 3hsf h ALA 54 Cb 0.34 -0.37 -0.01 0.00 0.00 0.00 0.00 17.79 17.74 3hsf h ALA 54 CO -0.11 0.64 -0.44 0.77 0.00 0.00 0.00 179.25 180.11 3hsf h SER 55 N 1.28 0.03 0.26 0.00 0.02 -1.61 -2.29 113.55 111.24 3hsf h SER 55 Ca 0.33 -0.01 -0.01 0.00 -0.84 0.00 0.00 61.79 61.26 3hsf h SER 55 Cb -0.05 -0.01 0.00 0.00 0.14 0.00 0.00 62.40 62.49 3hsf h SER 55 CO -0.06 0.46 -0.13 0.15 -1.14 0.00 0.00 176.83 176.11 3hsf h PHE 56 N 0.02 -0.33 0.00 3.45 3.57 -0.73 -2.53 116.94 120.39 3hsf h PHE 56 Ca -0.00 -0.01 -0.02 0.00 3.53 0.00 0.00 57.97 61.47 3hsf h PHE 56 Cb 0.78 0.11 -0.00 0.00 2.79 0.00 0.00 35.95 39.63 3hsf h PHE 56 CO 0.00 -0.05 -0.11 0.28 -2.23 0.00 0.00 178.31 176.20 3hsf h VAL 57 N -0.58 0.69 0.03 1.41 2.07 -1.37 -2.31 116.25 116.18 3hsf h VAL 57 Ca -0.04 -0.46 -0.00 0.00 0.82 0.00 0.00 66.70 67.02 3hsf h VAL 57 Cb 0.42 1.28 0.00 0.00 -1.52 0.00 0.00 31.29 31.47 3hsf h VAL 57 CO 0.06 0.11 -0.01 -0.09 0.02 0.00 0.00 177.57 177.66 3hsf h ARG 58 N 0.00 -0.04 -0.66 1.57 1.12 -1.08 -1.85 114.38 113.44 3hsf h ARG 58 Ca -0.00 0.00 -0.05 0.00 -1.11 0.00 0.00 59.98 58.82 3hsf h ARG 58 Cb 0.27 0.01 -0.03 0.00 -0.01 0.00 0.00 29.97 30.21 3hsf h ARG 58 CO 0.01 0.19 0.20 1.96 -3.11 0.00 0.00 179.97 179.22 3hsf h GLN 59 N -0.26 1.02 -0.40 0.20 7.50 -1.14 -2.35 115.11 119.68 3hsf h GLN 59 Ca -0.00 -0.21 -0.02 0.00 0.50 0.00 0.00 58.65 58.92 3hsf h GLN 59 Cb 0.24 -0.15 -0.02 0.00 0.05 0.00 0.00 27.48 27.60 3hsf h GLN 59 CO 0.01 0.87 0.17 -0.07 -1.50 0.00 0.00 178.83 178.31 3hsf h LEU 60 N 0.98 0.51 -0.12 1.46 3.38 -1.25 -1.93 115.31 118.34 3hsf h LEU 60 Ca 0.22 -0.05 -0.20 0.00 0.09 0.00 0.00 57.88 57.93 3hsf h LEU 60 Cb 0.29 -0.13 -0.02 0.00 0.09 0.00 0.00 40.66 40.88 3hsf h LEU 60 CO -0.01 0.46 -0.96 -1.13 0.09 0.00 0.00 178.44 176.89 3hsf h ASN 61 N 0.56 0.06 1.52 -0.43 -0.73 -0.93 0.26 115.58 115.90 3hsf h ASN 61 Ca 0.14 -0.06 -0.02 0.00 1.87 0.00 0.00 56.30 58.23 3hsf h ASN 61 Cb 0.10 -0.02 -0.00 0.00 0.27 0.00 0.00 38.32 38.67 3hsf h ASN 61 CO -0.02 0.98 -0.08 -0.03 -0.37 0.00 0.00 177.43 177.92 3hsf h MET 62 N 0.02 0.00 0.09 6.67 4.05 -0.93 -3.28 114.93 121.54 3hsf h MET 62 Ca -0.02 0.00 -0.36 0.00 -0.28 0.00 0.00 59.70 59.04 3hsf h MET 62 Cb 1.67 0.00 -0.03 0.00 -0.80 0.00 0.00 31.60 32.44 3hsf h MET 62 CO 0.13 0.08 -2.05 0.66 0.23 0.00 0.00 176.91 175.96 3hsf n TYR 63 N -3.14 0.99 0.00 1.39 4.01 -0.77 -4.99 117.16 114.64 3hsf n TYR 63 Ca 0.02 0.23 0.00 0.00 -0.16 0.00 0.00 57.90 57.99 3hsf n TYR 63 Cb 0.47 -1.14 0.00 0.00 -0.31 0.00 0.00 39.34 38.36 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 1.97 0.58 3.73 2.72 0.00 -0.96 -5.12 105.19 108.12 3hsf n GLY 64 Ca -0.32 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.28 3hsf n GLY 64 CO 0.00 0.00 0.00 0.79 0.00 0.00 0.00 173.32 174.11 3hsf n TRP 65 N 0.00 2.77 -4.37 1.61 7.02 0.87 -4.57 117.44 120.77 3hsf n TRP 65 Ca 0.00 0.22 -0.20 0.00 -1.02 0.00 0.00 57.50 56.50 3hsf n TRP 65 Cb 0.00 -2.60 -0.10 0.00 -2.42 0.00 0.00 31.31 26.18 3hsf n TRP 65 CO 0.00 0.00 0.00 -1.01 -2.02 0.00 0.00 177.69 174.66 3hsf s HIS 66 N 0.27 1.86 -0.68 -5.99 3.76 -1.04 -3.43 115.29 110.04 3hsf s HIS 66 Ca 0.67 -0.50 0.05 0.00 -0.15 0.00 0.00 55.06 55.13 3hsf s HIS 66 Cb -0.51 -0.86 0.21 0.00 1.11 0.00 0.00 32.58 32.53 3hsf s HIS 66 CO 0.45 0.44 0.62 0.36 -0.85 0.00 0.00 174.74 175.75 3hsf n LYS 67 N -0.32 2.17 -2.32 1.40 -0.00 -1.26 -2.44 118.16 115.39 3hsf n LYS 67 Ca -0.08 -4.58 -0.35 0.00 -0.00 0.00 0.00 58.31 53.29 3hsf n LYS 67 Cb 0.60 -2.28 -0.01 0.00 -0.00 0.00 0.00 35.03 33.34 3hsf n LYS 67 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.40 177.94 3hsf s VAL 68 N -1.95 3.30 -0.33 0.58 0.11 -1.26 -5.02 120.40 115.81 3hsf s VAL 68 Ca 0.32 0.82 -0.01 0.00 -2.93 0.00 0.00 61.98 60.18 3hsf s VAL 68 Cb 0.05 -3.34 0.13 0.00 -1.53 0.00 0.00 36.38 31.69 3hsf s VAL 68 CO -0.10 -0.16 0.19 -1.10 -3.33 0.00 0.00 175.10 170.60 3hsf s GLN 69 N -3.23 0.45 0.00 1.54 -0.21 -1.26 -4.89 119.66 112.06 3hsf s GLN 69 Ca 0.71 -1.11 0.00 0.00 0.02 0.00 0.00 55.36 54.97 3hsf s GLN 69 Cb -0.23 -1.25 0.00 0.00 1.00 0.00 0.00 33.01 32.53 3hsf s GLN 69 CO 0.26 -1.16 0.17 -0.25 -2.12 0.00 0.00 175.29 172.18 3hsf n ASP 70 N 4.36 0.00 -4.83 5.90 9.92 -1.26 -4.99 116.55 125.66 3hsf n ASP 70 Ca 0.07 0.29 -0.30 0.00 -0.53 0.00 0.00 54.79 54.32 3hsf n ASP 70 Cb 0.38 -0.16 -0.05 0.00 -0.64 0.00 0.00 41.12 40.66 3hsf n ASP 70 CO 0.00 0.00 0.00 -0.69 0.13 0.00 0.00 177.20 176.64 3hsf s VAL 71 N -0.65 1.38 0.06 2.53 1.01 -1.26 -5.09 120.40 118.37 3hsf s VAL 71 Ca 0.00 -1.77 -0.02 0.00 0.00 0.00 0.00 61.98 60.18 3hsf s VAL 71 Cb 0.00 -2.15 -0.01 0.00 0.00 0.00 0.00 36.38 34.22 3hsf s VAL 71 CO 0.00 0.00 -0.04 1.17 0.00 0.00 0.00 175.10 176.23 3hsf n LYS 72 N -1.49 0.07 -2.10 2.72 4.81 -1.26 -4.80 118.16 116.11 3hsf n LYS 72 Ca -0.12 0.03 -0.41 0.00 -0.87 0.00 0.00 58.31 56.94 3hsf n LYS 72 Cb 0.66 -0.62 -0.00 0.00 0.02 0.00 0.00 35.03 35.09 3hsf n LYS 72 CO 0.00 0.00 0.00 0.45 1.17 0.00 0.00 177.40 179.02 3hsf n SER 73 N -3.59 7.02 -0.01 3.14 2.88 -1.26 -4.67 113.62 117.13 3hsf n SER 73 Ca -0.02 -3.12 -0.00 0.00 -1.33 0.00 0.00 58.87 54.40 3hsf n SER 73 Cb 0.10 -1.41 -0.00 0.00 -0.75 0.00 0.00 64.21 62.15 3hsf n SER 73 CO 0.00 0.00 0.00 1.23 -1.23 0.00 0.00 175.04 175.04 3hsf h GLY 74 N 6.41 0.00 2.00 0.46 0.00 -1.96 -3.38 103.07 106.59 3hsf h GLY 74 Ca 0.60 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.93 3hsf h GLY 74 CO 1.54 0.00 0.00 -1.26 0.00 0.00 0.00 176.54 176.82 3hsf n SER 75 N -2.39 0.06 0.00 0.19 2.88 -1.26 -4.91 113.62 108.18 3hsf n SER 75 Ca -0.00 0.51 0.00 0.00 -1.33 0.00 0.00 58.87 58.04 3hsf n SER 75 Cb 0.02 -0.52 0.00 0.00 -0.75 0.00 0.00 64.21 62.95 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 -1.56 0.00 -1.69 -1.46 1.56 -1.26 -4.94 117.12 107.78 3hsf n MET 76 Ca 0.06 0.00 -0.39 0.00 -0.27 0.00 0.00 57.70 57.10 3hsf n MET 76 Cb 0.29 0.00 -0.03 0.00 2.15 0.00 0.00 33.22 35.63 3hsf n MET 76 CO 0.00 0.00 0.00 -0.51 -0.73 0.00 0.00 175.97 174.73 3hsf s LEU 77 N 0.00 3.41 0.00 -0.89 1.02 -1.26 -4.29 118.68 116.66 3hsf s LEU 77 Ca 0.00 1.19 0.00 0.00 0.02 0.00 0.00 54.13 55.34 3hsf s LEU 77 Cb 0.00 -2.86 0.00 0.00 0.02 0.00 0.00 46.19 43.35 3hsf s LEU 77 CO 0.00 -2.47 0.00 -1.54 0.02 0.00 0.00 176.35 172.36 3hsf n SER 78 N 13.87 0.00 -2.67 2.29 3.41 -1.26 -5.04 113.62 124.21 3hsf n SER 78 Ca 0.31 0.00 -0.00 0.00 -0.26 0.00 0.00 58.87 58.92 3hsf n SER 78 Cb 0.51 0.34 -0.00 0.00 -0.26 0.00 0.00 64.21 64.80 3hsf n SER 78 CO 0.00 0.00 0.00 -3.20 -0.16 0.00 0.00 175.04 171.68 3hsf n ASN 79 N -2.27 -7.38 -1.37 4.04 5.15 -1.26 -4.66 115.26 107.52 3hsf n ASN 79 Ca 0.00 1.40 0.17 0.00 -0.60 0.00 0.00 54.58 55.55 3hsf n ASN 79 Cb 0.00 -5.23 -0.06 0.00 -0.53 0.00 0.00 39.78 33.96 3hsf n ASN 79 CO 0.00 0.00 0.00 0.59 1.40 0.00 0.00 177.26 179.25 3hsf n ASN 80 N 0.75 -7.94 -4.53 1.20 4.13 -1.26 -4.30 115.26 103.32 3hsf n ASN 80 Ca -0.03 0.91 -0.42 0.00 1.68 0.00 0.00 54.58 56.72 3hsf n ASN 80 Cb 0.04 -4.40 -0.03 0.00 -1.54 0.00 0.00 39.78 33.85 3hsf n ASN 80 CO 0.00 0.00 0.00 -0.62 0.28 0.00 0.00 177.26 176.92 3hsf s ASP 81 N -6.82 6.44 0.00 6.41 2.15 -1.26 -4.65 116.67 118.94 3hsf s ASP 81 Ca 0.00 -1.36 0.18 0.00 0.43 0.00 0.00 52.55 51.81 3hsf s ASP 81 Cb 0.00 -2.52 0.30 0.00 -0.30 0.00 0.00 42.92 40.40 3hsf s ASP 81 CO 0.00 -1.47 1.11 -1.20 -0.17 0.00 0.00 175.17 173.43 3hsf n SER 82 N 8.42 0.54 -3.98 -0.34 7.64 -1.26 -5.09 113.62 119.54 3hsf n SER 82 Ca 0.23 -1.98 -0.15 0.00 1.01 0.00 0.00 58.87 57.98 3hsf n SER 82 Cb 0.50 -0.18 -0.14 0.00 -1.01 0.00 0.00 64.21 63.38 3hsf n SER 82 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 3hsf s ARG 83 N 0.00 0.45 0.24 1.43 1.04 -1.26 -3.94 118.95 116.91 3hsf s ARG 83 Ca 0.24 -0.33 0.11 0.00 -1.04 0.00 0.00 55.73 54.71 3hsf s ARG 83 Cb 0.28 -0.38 -0.05 0.00 -2.04 0.00 0.00 34.95 32.76 3hsf s ARG 83 CO -0.12 0.10 -0.20 -1.58 -0.04 0.00 0.00 175.30 173.46 3hsf s TRP 84 N -0.44 2.17 -0.02 5.89 0.52 -0.96 -5.01 118.94 121.09 3hsf s TRP 84 Ca -0.01 -0.38 0.03 0.00 0.02 0.00 0.00 56.10 55.75 3hsf s TRP 84 Cb -0.04 -0.99 -0.00 0.00 -1.15 0.00 0.00 33.47 31.29 3hsf s TRP 84 CO -0.00 0.57 -0.09 -2.00 0.02 0.00 0.00 176.95 175.45 3hsf s GLU 85 N -3.23 0.88 -0.20 4.98 2.12 -1.26 -2.32 118.70 119.66 3hsf s GLU 85 Ca 0.25 -0.31 0.01 0.00 0.36 0.00 0.00 54.97 55.28 3hsf s GLU 85 Cb -0.05 -0.83 0.04 0.00 0.26 0.00 0.00 34.13 33.55 3hsf s GLU 85 CO 0.12 0.14 -0.11 -0.06 -0.54 0.00 0.00 175.26 174.81 3hsf s PHE 86 N 0.05 2.49 0.49 5.30 0.40 -0.84 -4.59 117.98 121.28 3hsf s PHE 86 Ca -0.01 -1.64 0.06 0.00 -0.60 0.00 0.00 56.93 54.73 3hsf s PHE 86 Cb -0.07 -1.67 -0.00 0.00 0.51 0.00 0.00 43.02 41.79 3hsf s PHE 86 CO 0.00 -0.76 0.27 -2.00 0.70 0.00 0.00 175.22 173.44 3hsf s GLU 87 N 1.37 2.26 0.02 0.44 2.12 -1.02 -2.23 118.70 121.67 3hsf s GLU 87 Ca -0.02 -1.97 0.00 0.00 0.36 0.00 0.00 54.97 53.35 3hsf s GLU 87 Cb -0.16 -2.01 -0.01 0.00 0.26 0.00 0.00 34.13 32.20 3hsf s GLU 87 CO -0.08 -0.38 -0.03 1.21 -0.54 0.00 0.00 175.26 175.44 3hsf s ASN 88 N -4.09 0.23 -0.21 -1.70 2.47 -1.25 -2.49 114.94 107.89 3hsf s ASN 88 Ca 0.34 -0.37 -0.16 0.00 0.42 0.00 0.00 52.86 53.09 3hsf s ASN 88 Cb 0.00 0.07 -0.09 0.00 -1.45 0.00 0.00 41.25 39.78 3hsf s ASN 88 CO 0.20 -0.21 -0.28 1.21 -3.72 0.00 0.00 177.10 174.29 3hsf n GLU 89 N 1.99 0.54 -1.35 0.43 4.07 -1.26 -5.03 120.64 120.03 3hsf n GLU 89 Ca -0.21 0.30 0.09 0.00 -0.06 0.00 0.00 57.16 57.28 3hsf n GLU 89 Cb 0.56 -1.51 -0.05 0.00 -0.06 0.00 0.00 31.44 30.38 3hsf n GLU 89 CO 0.00 0.00 0.00 -2.13 -0.06 0.00 0.00 177.13 174.94 3hsf n ARG 90 N -4.41 -3.31 -3.76 5.31 3.00 -1.26 -4.94 116.66 107.29 3hsf n ARG 90 Ca -0.28 2.64 -0.24 0.00 -0.00 0.00 0.00 57.85 59.97 3hsf n ARG 90 Cb 0.62 -3.55 -0.17 0.00 0.00 0.00 0.00 32.46 29.36 3hsf n ARG 90 CO 0.00 0.00 0.00 -1.58 0.00 0.00 0.00 177.63 176.05 3hsf s HIS 91 N -4.66 0.78 0.00 -0.14 2.46 -1.26 -5.27 115.29 107.20 3hsf s HIS 91 Ca 0.00 -0.38 0.00 0.00 0.47 0.00 0.00 55.06 55.15 3hsf s HIS 91 Cb 0.00 -0.87 0.00 0.00 -0.13 0.00 0.00 32.58 31.58 3hsf s HIS 91 CO 0.00 -0.42 0.00 0.00 -2.47 0.00 0.00 174.74 171.85