#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 0.00 -1.90 0.00 1.74 -1.26 -5.06 116.66 110.18 3hsf n ARG 2 Ca 0.00 0.00 -0.31 0.00 -0.77 0.00 0.00 57.85 56.77 3hsf n ARG 2 Cb 0.00 0.00 0.01 0.00 -1.02 0.00 0.00 32.46 31.45 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 -2.00 3.50 0.47 5.56 0.04 -1.26 -4.95 135.00 136.35 3hsf s PRO 3 Ca 0.00 0.69 0.13 0.00 0.04 0.00 0.00 61.00 61.86 3hsf s PRO 3 Cb 0.00 -2.08 1.07 0.00 0.04 0.00 0.00 34.50 33.52 3hsf s PRO 3 CO 0.00 -0.62 2.07 0.00 0.04 0.00 0.00 177.00 178.49 3hsf h ALA 4 N -0.34 1.81 -0.19 8.56 0.00 -2.00 -2.63 119.26 124.47 3hsf h ALA 4 Ca -0.44 -0.07 -0.05 0.00 0.00 0.00 0.00 54.91 54.35 3hsf h ALA 4 Cb 1.20 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 18.94 3hsf h ALA 4 CO 0.62 0.15 -0.08 0.35 0.00 0.00 0.00 179.25 180.29 3hsf h PHE 5 N 0.13 0.45 0.00 0.00 3.57 -2.00 -2.33 116.94 116.77 3hsf h PHE 5 Ca 0.03 -0.11 -0.03 0.00 3.53 0.00 0.00 57.97 61.40 3hsf h PHE 5 Cb 0.11 -0.11 -0.00 0.00 2.79 0.00 0.00 35.95 38.74 3hsf h PHE 5 CO 0.00 0.68 -0.14 0.28 -2.23 0.00 0.00 178.31 176.90 3hsf h VAL 6 N 0.09 0.93 -0.24 1.41 2.07 -1.88 -1.54 116.25 117.10 3hsf h VAL 6 Ca 0.04 -0.51 -0.10 0.00 0.82 0.00 0.00 66.70 66.95 3hsf h VAL 6 Cb 0.56 1.29 -0.00 0.00 -1.52 0.00 0.00 31.29 31.61 3hsf h VAL 6 CO 0.03 0.14 -0.26 0.78 0.02 0.00 0.00 177.57 178.27 3hsf h ASN 7 N 0.00 0.64 0.63 0.57 4.21 -1.21 -1.50 115.58 118.92 3hsf h ASN 7 Ca -0.00 -0.49 -0.05 0.00 1.21 0.00 0.00 56.30 56.97 3hsf h ASN 7 Cb 0.28 -0.18 -0.01 0.00 -1.12 0.00 0.00 38.32 37.29 3hsf h ASN 7 CO 0.02 1.00 -0.25 0.11 -1.29 0.00 0.00 177.43 177.01 3hsf h LYS 8 N 0.29 0.00 0.00 0.81 1.57 -0.93 -2.66 116.57 115.65 3hsf h LYS 8 Ca 0.03 0.00 -0.19 0.00 -1.87 0.00 0.00 60.65 58.63 3hsf h LYS 8 Cb 0.83 0.00 -0.03 0.00 0.08 0.00 0.00 32.23 33.11 3hsf h LYS 8 CO 0.06 0.25 -0.89 1.25 -0.57 0.00 0.00 179.45 179.55 3hsf h LEU 9 N 0.00 0.00 -0.55 2.94 5.85 -1.09 -2.61 115.31 119.85 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 0.63 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.66 3hsf h LEU 9 CO 0.03 0.89 0.00 0.79 -0.34 0.00 0.00 178.44 179.81 3hsf n TRP 10 N -3.39 0.51 -0.07 1.25 5.03 -0.58 -2.37 117.44 117.82 3hsf n TRP 10 Ca 0.00 0.21 -0.15 0.00 3.03 0.00 0.00 57.50 60.59 3hsf n TRP 10 Cb 0.87 -0.85 -0.05 0.00 -1.03 0.00 0.00 31.31 30.25 3hsf n TRP 10 CO 0.00 0.00 0.00 0.45 -0.03 0.00 0.00 177.69 178.11 3hsf n SER 11 N -1.98 1.26 0.01 -0.99 2.88 -1.19 -4.35 113.62 109.26 3hsf n SER 11 Ca 0.02 0.15 0.03 0.00 -1.33 0.00 0.00 58.87 57.74 3hsf n SER 11 Cb 0.17 -0.42 0.40 0.00 -0.75 0.00 0.00 64.21 63.61 3hsf n SER 11 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 3hsf h MET 12 N -0.48 0.50 -0.12 -1.46 -0.00 -1.53 -1.91 114.93 109.94 3hsf h MET 12 Ca -0.37 -0.05 -0.12 0.00 -0.00 0.00 0.00 59.70 59.15 3hsf h MET 12 Cb 1.35 -0.10 -0.01 0.00 -0.00 0.00 0.00 31.60 32.83 3hsf h MET 12 CO -0.21 0.39 -0.46 0.28 -0.00 0.00 0.00 176.91 176.91 3hsf h VAL 13 N 0.51 1.33 -0.56 -0.10 2.07 -1.73 -2.41 116.25 115.36 3hsf h VAL 13 Ca 0.13 -1.65 0.11 0.00 0.82 0.00 0.00 66.70 66.11 3hsf h VAL 13 Cb 0.05 1.75 -0.03 0.00 -1.52 0.00 0.00 31.29 31.54 3hsf h VAL 13 CO -0.02 0.49 0.38 -1.13 0.02 0.00 0.00 177.57 177.32 3hsf h ASN 14 N 0.24 0.28 -5.96 0.57 -0.73 -1.54 -3.41 115.58 105.02 3hsf h ASN 14 Ca 0.02 0.01 -0.41 0.00 1.87 0.00 0.00 56.30 57.78 3hsf h ASN 14 Cb 0.91 -0.05 0.09 0.00 0.27 0.00 0.00 38.32 39.54 3hsf h ASN 14 CO 0.07 0.16 -0.73 0.47 -0.37 0.00 0.00 177.43 177.04 3hsf n ASP 15 N -4.46 -4.93 0.11 1.15 8.00 -0.91 -4.82 116.55 110.69 3hsf n ASP 15 Ca 0.09 -0.64 0.02 0.00 0.71 0.00 0.00 54.79 54.98 3hsf n ASP 15 Cb 0.41 -4.67 0.38 0.00 -0.02 0.00 0.00 41.12 37.22 3hsf n ASP 15 CO 0.00 0.00 0.00 0.50 -0.39 0.00 0.00 177.20 177.31 3hsf h LYS 16 N -2.37 0.27 0.00 -1.24 3.64 -1.86 0.30 116.57 115.31 3hsf h LYS 16 Ca -0.58 -0.06 -0.20 0.00 -1.27 0.00 0.00 60.65 58.55 3hsf h LYS 16 Cb 1.37 -0.04 -0.04 0.00 -0.41 0.00 0.00 32.23 33.11 3hsf h LYS 16 CO 0.58 0.39 -1.80 0.45 -2.27 0.00 0.00 179.45 176.80 3hsf n SER 17 N -4.28 2.01 -2.09 4.20 2.88 -1.26 -4.44 113.62 110.64 3hsf n SER 17 Ca -0.00 0.00 -0.18 0.00 -1.33 0.00 0.00 58.87 57.35 3hsf n SER 17 Cb 0.26 0.89 0.20 0.00 -0.75 0.00 0.00 64.21 64.81 3hsf n SER 17 CO 0.00 0.00 0.00 0.59 -1.23 0.00 0.00 175.04 174.40 3hsf n ASN 18 N -2.39 3.93 0.30 -3.46 3.02 -1.18 -4.56 115.26 110.92 3hsf n ASN 18 Ca -0.18 -3.41 0.18 0.00 -0.03 0.00 0.00 54.58 51.15 3hsf n ASN 18 Cb 0.83 -0.80 0.98 0.00 -0.61 0.00 0.00 39.78 40.19 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 1.31 0.00 -1.02 3.52 4.22 -0.61 -1.27 114.58 120.73 3hsf h GLU 19 Ca 0.51 0.00 -0.41 0.00 0.08 0.00 0.00 59.36 59.54 3hsf h GLU 19 Cb 2.62 0.00 -0.24 0.00 0.50 0.00 0.00 28.75 31.63 3hsf h GLU 19 CO 0.95 0.00 0.53 1.17 -2.18 0.00 0.00 179.01 179.48 3hsf n LYS 20 N -2.84 2.00 0.00 1.92 3.00 -1.26 -4.84 118.16 116.14 3hsf n LYS 20 Ca -0.02 -2.36 0.00 0.00 -0.00 0.00 0.00 58.31 55.93 3hsf n LYS 20 Cb 0.14 -1.92 0.00 0.00 0.00 0.00 0.00 35.03 33.25 3hsf n LYS 20 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 177.40 178.59 3hsf n PHE 21 N -0.75 0.00 -0.81 5.64 3.72 -0.48 -5.03 117.46 119.75 3hsf n PHE 21 Ca 0.47 0.00 -0.30 0.00 -0.05 0.00 0.00 57.45 57.57 3hsf n PHE 21 Cb 1.36 0.00 0.17 0.00 -0.94 0.00 0.00 39.48 40.07 3hsf n PHE 21 CO 0.00 0.00 0.00 -1.50 -0.05 0.00 0.00 176.76 175.21 3hsf s ILE 22 N 2.44 2.30 -0.19 4.37 2.07 -1.26 -4.74 121.20 126.20 3hsf s ILE 22 Ca 0.00 0.10 -0.34 0.00 -1.41 0.00 0.00 60.65 59.00 3hsf s ILE 22 Cb 0.00 -2.26 0.14 0.00 0.13 0.00 0.00 42.46 40.47 3hsf s ILE 22 CO 0.00 -0.13 1.19 -2.28 -1.91 0.00 0.00 174.94 171.82 3hsf s HIS 23 N -2.68 -0.14 0.93 3.50 2.46 -1.24 -4.74 115.29 113.39 3hsf s HIS 23 Ca 0.66 0.11 -0.11 0.00 0.47 0.00 0.00 55.06 56.19 3hsf s HIS 23 Cb -0.22 0.51 0.15 0.00 -0.13 0.00 0.00 32.58 32.90 3hsf s HIS 23 CO 0.59 -0.21 1.10 -1.58 -2.47 0.00 0.00 174.74 172.16 3hsf s TRP 24 N -2.28 1.97 -0.59 3.88 0.52 -1.26 -2.50 118.94 118.68 3hsf s TRP 24 Ca 0.09 1.44 0.25 0.00 0.02 0.00 0.00 56.10 57.89 3hsf s TRP 24 Cb -0.01 -3.18 0.56 0.00 -1.15 0.00 0.00 33.47 29.68 3hsf s TRP 24 CO -0.05 -2.71 1.66 0.66 0.02 0.00 0.00 176.95 176.53 3hsf h SER 25 N -1.79 0.00 0.00 2.95 4.64 -1.61 -3.42 113.55 114.32 3hsf h SER 25 Ca -0.49 -0.01 0.00 0.00 -0.47 0.00 0.00 61.79 60.82 3hsf h SER 25 Cb 1.28 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.37 3hsf h SER 25 CO 0.49 0.01 0.00 0.41 -0.87 0.00 0.00 176.83 176.87 3hsf n THR 26 N -2.62 0.00 -2.71 2.95 -1.04 -1.26 -4.74 114.28 104.85 3hsf n THR 26 Ca 0.05 0.00 -0.42 0.00 -2.04 0.00 0.00 64.05 61.63 3hsf n THR 26 Cb 0.48 0.00 -0.03 0.00 -1.82 0.00 0.00 70.33 68.95 3hsf n THR 26 CO 0.00 0.00 0.00 -0.94 -0.64 0.00 0.00 175.07 173.49 3hsf s SER 27 N -3.45 6.23 0.00 8.00 1.04 -1.26 -4.81 113.70 119.45 3hsf s SER 27 Ca 0.00 -0.56 0.00 0.00 0.48 0.00 0.00 55.95 55.87 3hsf s SER 27 Cb 0.00 -2.49 0.00 0.00 0.10 0.00 0.00 66.02 63.63 3hsf s SER 27 CO 0.00 -1.56 0.00 0.61 0.98 0.00 0.00 173.24 173.27 3hsf n GLY 28 N 5.28 0.40 2.60 7.32 0.00 -1.26 -4.95 105.19 114.58 3hsf n GLY 28 Ca 0.01 -2.09 -0.21 0.00 0.00 0.00 0.00 46.02 43.73 3hsf n GLY 28 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3hsf s GLU 29 N -0.21 0.71 -0.02 1.61 2.02 -1.26 -4.95 118.70 116.61 3hsf s GLU 29 Ca 0.00 -1.29 -0.30 0.00 0.02 0.00 0.00 54.97 53.40 3hsf s GLU 29 Cb 0.00 -0.97 0.12 0.00 0.10 0.00 0.00 34.13 33.38 3hsf s GLU 29 CO 0.00 -1.26 1.29 -1.54 0.02 0.00 0.00 175.26 173.77 3hsf s SER 30 N 0.97 -0.05 0.10 -0.19 1.04 -1.26 -4.80 113.70 109.52 3hsf s SER 30 Ca 0.22 -0.15 0.03 0.00 0.48 0.00 0.00 55.95 56.53 3hsf s SER 30 Cb -0.12 0.16 -0.04 0.00 0.10 0.00 0.00 66.02 66.12 3hsf s SER 30 CO -0.06 -0.30 0.13 -0.63 0.98 0.00 0.00 173.24 173.36 3hsf s ILE 31 N -2.35 4.72 -0.09 -1.02 1.01 -0.90 -1.57 121.20 121.00 3hsf s ILE 31 Ca 0.16 -0.77 0.02 0.00 0.00 0.00 0.00 60.65 60.07 3hsf s ILE 31 Cb 0.04 -3.32 0.01 0.00 0.01 0.00 0.00 42.46 39.20 3hsf s ILE 31 CO -0.03 0.06 -0.14 -0.69 0.00 0.00 0.00 174.94 174.13 3hsf s VAL 32 N -1.52 1.33 -0.39 2.92 1.01 -1.04 -2.38 120.40 120.33 3hsf s VAL 32 Ca 0.31 -0.57 -0.01 0.00 0.00 0.00 0.00 61.98 61.71 3hsf s VAL 32 Cb -0.12 -1.22 0.11 0.00 0.00 0.00 0.00 36.38 35.15 3hsf s VAL 32 CO 0.24 0.40 0.16 -0.69 0.00 0.00 0.00 175.10 175.21 3hsf s VAL 33 N 0.80 3.01 -0.06 2.92 1.01 -0.71 -3.60 120.40 123.77 3hsf s VAL 33 Ca -0.11 -2.13 -0.23 0.00 0.00 0.00 0.00 61.98 59.51 3hsf s VAL 33 Cb -0.16 -3.10 -0.31 0.00 0.00 0.00 0.00 36.38 32.82 3hsf s VAL 33 CO 0.02 -0.66 0.87 1.55 0.00 0.00 0.00 175.10 176.88 3hsf h PRO 34 N 7.93 0.26 -3.23 2.72 0.13 -1.85 -3.09 132.00 134.88 3hsf h PRO 34 Ca -0.11 -0.45 -0.67 0.00 -0.87 0.00 0.00 66.00 63.90 3hsf h PRO 34 Cb 1.04 0.17 -0.38 0.00 0.13 0.00 0.00 31.00 31.96 3hsf h PRO 34 CO 0.65 1.22 -0.29 -0.80 -0.23 0.00 0.00 178.00 178.54 3hsf s ASN 35 N -6.88 5.51 0.01 1.44 -0.87 -1.26 -4.73 114.94 108.16 3hsf s ASN 35 Ca -0.14 -3.76 -0.19 0.00 -1.57 0.00 0.00 52.86 47.19 3hsf s ASN 35 Cb 0.00 -1.80 -0.23 0.00 -0.02 0.00 0.00 41.25 39.21 3hsf s ASN 35 CO 0.81 -0.15 1.12 -0.09 -2.57 0.00 0.00 177.10 176.23 3hsf h ARG 36 N 5.78 0.43 -0.08 -0.60 2.43 -1.87 -1.93 114.38 118.54 3hsf h ARG 36 Ca 0.15 -0.44 0.02 0.00 -0.81 0.00 0.00 59.98 58.90 3hsf h ARG 36 Cb 0.79 0.12 -0.00 0.00 -0.42 0.00 0.00 29.97 30.46 3hsf h ARG 36 CO 0.80 1.10 0.09 1.05 -1.51 0.00 0.00 179.97 181.50 3hsf h GLU 37 N -0.06 0.00 0.00 0.20 4.11 -1.97 -1.86 114.58 115.00 3hsf h GLU 37 Ca -0.07 0.00 -0.33 0.00 0.07 0.00 0.00 59.36 59.03 3hsf h GLU 37 Cb 1.30 0.00 -0.06 0.00 0.50 0.00 0.00 28.75 30.49 3hsf h GLU 37 CO 0.12 0.00 -2.00 0.54 0.07 0.00 0.00 179.01 177.74 3hsf n ARG 38 N -3.84 0.66 0.27 1.06 3.00 -1.21 -3.75 116.66 112.85 3hsf n ARG 38 Ca -0.01 0.17 -0.13 0.00 -0.01 0.00 0.00 57.85 57.88 3hsf n ARG 38 Cb 0.18 -1.68 -0.06 0.00 0.00 0.00 0.00 32.46 30.90 3hsf n ARG 38 CO 0.00 0.00 0.00 0.35 0.00 0.00 0.00 177.63 177.98 3hsf h PHE 39 N 0.00 -0.86 -0.11 -1.55 3.57 -0.51 -2.35 116.94 115.13 3hsf h PHE 39 Ca -0.40 -0.01 0.04 0.00 3.53 0.00 0.00 57.97 61.14 3hsf h PHE 39 Cb 2.11 0.31 -0.05 0.00 2.79 0.00 0.00 35.95 41.11 3hsf h PHE 39 CO 0.00 -0.47 -0.19 0.28 -2.23 0.00 0.00 178.31 175.70 3hsf h VAL 40 N -0.77 0.51 -1.17 1.41 2.07 -1.72 0.34 116.25 116.93 3hsf h VAL 40 Ca -0.07 0.00 0.34 0.00 0.82 0.00 0.00 66.70 67.79 3hsf h VAL 40 Cb 0.62 0.51 -0.05 0.00 -1.52 0.00 0.00 31.29 30.85 3hsf h VAL 40 CO 0.05 0.00 0.83 1.56 0.02 0.00 0.00 177.57 180.03 3hsf h GLN 41 N -0.25 0.04 -0.23 1.57 1.08 -1.63 -2.57 115.11 113.12 3hsf h GLN 41 Ca 0.09 -0.00 -0.22 0.00 -1.45 0.00 0.00 58.65 57.07 3hsf h GLN 41 Cb 0.39 -0.01 -0.36 0.00 -0.05 0.00 0.00 27.48 27.46 3hsf h GLN 41 CO -0.26 0.03 -0.99 0.39 -0.95 0.00 0.00 178.83 177.04 3hsf n GLU 42 N -4.23 1.14 0.00 1.46 1.02 -0.64 -4.88 120.64 114.51 3hsf n GLU 42 Ca 0.25 -2.90 0.00 0.00 -0.02 0.00 0.00 57.16 54.49 3hsf n GLU 42 Cb 1.21 -0.98 0.00 0.00 -0.02 0.00 0.00 31.44 31.64 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 -0.19 0.00 0.00 2.62 0.31 0.11 -4.81 118.33 116.37 3hsf n VAL 43 Ca 0.11 0.00 -0.13 0.00 -0.01 0.00 0.00 64.34 64.31 3hsf n VAL 43 Cb 0.95 0.00 -0.09 0.00 -0.91 0.00 0.00 33.84 33.79 3hsf n VAL 43 CO 0.00 0.00 0.00 0.25 -1.32 0.00 0.00 176.83 175.76 3hsf h LEU 44 N 0.00 -0.02 -1.00 7.52 5.85 -1.54 -3.09 115.31 123.03 3hsf h LEU 44 Ca 0.00 -0.41 -0.01 0.00 0.84 0.00 0.00 57.88 58.30 3hsf h LEU 44 Cb 0.00 0.01 -0.00 0.00 0.37 0.00 0.00 40.66 41.04 3hsf h LEU 44 CO 0.00 0.40 -0.04 1.55 -0.34 0.00 0.00 178.44 180.01 3hsf h PRO 45 N -0.46 0.00 0.00 5.25 0.13 -1.90 -2.67 132.00 132.36 3hsf h PRO 45 Ca -0.00 0.00 -0.01 0.00 -0.87 0.00 0.00 66.00 65.12 3hsf h PRO 45 Cb 0.43 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 31.56 3hsf h PRO 45 CO 0.00 0.04 -0.05 0.87 -0.23 0.00 0.00 178.00 178.63 3hsf h LYS 46 N 0.00 0.00 0.00 0.86 6.56 -1.85 0.20 116.57 122.34 3hsf h LYS 46 Ca -0.00 0.00 -0.24 0.00 -1.06 0.00 0.00 60.65 59.35 3hsf h LYS 46 Cb 0.69 0.00 -0.04 0.00 -0.57 0.00 0.00 32.23 32.31 3hsf h LYS 46 CO 0.01 0.05 -1.88 0.66 -2.06 0.00 0.00 179.45 176.23 3hsf n TYR 47 N -3.26 0.00 -0.07 -1.35 4.02 -1.15 -4.79 117.16 110.57 3hsf n TYR 47 Ca -0.01 0.00 -0.08 0.00 -0.01 0.00 0.00 57.90 57.80 3hsf n TYR 47 Cb 0.25 -0.59 -0.09 0.00 -0.02 0.00 0.00 39.34 38.89 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 -3.14 0.00 -1.37 -0.72 3.01 -1.02 -5.12 117.46 109.10 3hsf n PHE 48 Ca -0.28 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.18 3hsf n PHE 48 Cb 0.77 -0.61 -0.00 0.00 -0.01 0.00 0.00 39.48 39.63 3hsf n PHE 48 CO 0.00 0.00 0.00 1.17 1.01 0.00 0.00 176.76 178.94 3hsf n LYS 49 N -2.62 -3.59 -3.48 -1.08 4.81 0.70 -4.77 118.16 108.13 3hsf n LYS 49 Ca -0.23 2.79 -0.25 0.00 -0.87 0.00 0.00 58.31 59.75 3hsf n LYS 49 Cb 0.87 -3.50 0.04 0.00 0.02 0.00 0.00 35.03 32.46 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 -2.52 -2.36 -4.67 5.64 8.25 -1.26 -4.92 115.22 113.37 3hsf n HIS 50 Ca -0.00 0.78 -0.30 0.00 -0.26 0.00 0.00 57.72 57.94 3hsf n HIS 50 Cb 0.43 -4.40 -0.09 0.00 1.12 0.00 0.00 29.99 27.05 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 -3.06 3.76 0.11 0.41 0.15 -1.26 -5.11 113.70 108.69 3hsf s SER 51 Ca 0.50 -1.57 -0.01 0.00 0.70 0.00 0.00 55.95 55.57 3hsf s SER 51 Cb -0.24 0.26 -0.04 0.00 -1.71 0.00 0.00 66.02 64.30 3hsf s SER 51 CO 0.62 -0.75 0.03 0.20 1.20 0.00 0.00 173.24 174.54 3hsf s ASN 52 N -3.77 0.37 0.40 5.45 -0.87 -1.26 -4.86 114.94 110.39 3hsf s ASN 52 Ca 0.17 -1.15 0.08 0.00 -1.57 0.00 0.00 52.86 50.40 3hsf s ASN 52 Cb 0.04 0.27 0.85 0.00 -0.02 0.00 0.00 41.25 42.39 3hsf s ASN 52 CO 0.09 -0.69 2.01 2.19 -2.57 0.00 0.00 177.10 178.13 3hsf h PHE 53 N 2.95 0.58 -0.11 2.20 -5.15 -2.00 -1.03 116.94 114.37 3hsf h PHE 53 Ca -0.35 0.01 -0.09 0.00 -0.20 0.00 0.00 57.97 57.35 3hsf h PHE 53 Cb 1.18 -0.19 -0.01 0.00 0.22 0.00 0.00 35.95 37.15 3hsf h PHE 53 CO 0.46 0.33 -0.34 0.00 -2.00 0.00 0.00 178.31 176.76 3hsf h ALA 54 N 1.69 1.22 -0.24 12.09 0.00 -1.99 -2.51 119.26 129.53 3hsf h ALA 54 Ca 0.23 -0.36 -0.08 0.00 0.00 0.00 0.00 54.91 54.70 3hsf h ALA 54 Cb 0.16 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 17.86 3hsf h ALA 54 CO -0.06 0.53 -0.15 0.77 0.00 0.00 0.00 179.25 180.33 3hsf h SER 55 N 0.19 0.54 -0.21 0.00 0.02 -1.59 -2.01 113.55 110.50 3hsf h SER 55 Ca 0.02 -0.44 -0.00 0.00 -0.84 0.00 0.00 61.79 60.54 3hsf h SER 55 Cb 0.70 -0.15 -0.01 0.00 0.14 0.00 0.00 62.40 63.08 3hsf h SER 55 CO 0.05 0.86 0.13 0.15 -1.14 0.00 0.00 176.83 176.88 3hsf h PHE 56 N 0.23 0.27 0.00 3.45 3.57 -1.36 -1.93 116.94 121.17 3hsf h PHE 56 Ca 0.05 0.00 -0.02 0.00 3.53 0.00 0.00 57.97 61.53 3hsf h PHE 56 Cb 0.68 -0.09 -0.00 0.00 2.79 0.00 0.00 35.95 39.32 3hsf h PHE 56 CO 0.07 0.20 -0.09 0.28 -2.23 0.00 0.00 178.31 176.54 3hsf h VAL 57 N 0.25 0.86 -0.30 1.41 2.07 -1.43 -2.41 116.25 116.71 3hsf h VAL 57 Ca 0.07 -0.33 -0.10 0.00 0.82 0.00 0.00 66.70 67.17 3hsf h VAL 57 Cb 0.01 1.19 -0.01 0.00 -1.52 0.00 0.00 31.29 30.96 3hsf h VAL 57 CO -0.01 0.09 -0.19 0.03 0.02 0.00 0.00 177.57 177.50 3hsf h ARG 58 N 0.00 0.66 -0.16 1.57 3.08 -0.58 -2.23 114.38 116.72 3hsf h ARG 58 Ca -0.00 -0.31 -0.01 0.00 0.07 0.00 0.00 59.98 59.73 3hsf h ARG 58 Cb 0.18 -0.01 -0.01 0.00 0.08 0.00 0.00 29.97 30.22 3hsf h ARG 58 CO 0.01 0.90 0.07 1.96 -1.07 0.00 0.00 179.97 181.85 3hsf h GLN 59 N 0.41 0.22 -0.70 0.04 1.08 -1.06 -1.50 115.11 113.60 3hsf h GLN 59 Ca 0.06 -0.03 0.01 0.00 -1.45 0.00 0.00 58.65 57.24 3hsf h GLN 59 Cb 0.73 -0.04 -0.04 0.00 -0.05 0.00 0.00 27.48 28.09 3hsf h GLN 59 CO 0.05 0.27 0.46 -0.07 -0.95 0.00 0.00 178.83 178.60 3hsf h LEU 60 N 0.12 0.78 -0.68 1.46 3.38 -1.49 -1.45 115.31 117.44 3hsf h LEU 60 Ca 0.05 -0.02 -0.01 0.00 0.09 0.00 0.00 57.88 58.00 3hsf h LEU 60 Cb 0.12 -0.19 -0.00 0.00 0.09 0.00 0.00 40.66 40.68 3hsf h LEU 60 CO -0.01 0.56 -0.04 0.78 0.09 0.00 0.00 178.44 179.82 3hsf h ASN 61 N 0.92 0.00 -0.18 -0.43 4.21 -1.06 -2.29 115.58 116.75 3hsf h ASN 61 Ca 0.26 0.00 0.00 0.00 1.21 0.00 0.00 56.30 57.77 3hsf h ASN 61 Cb -0.06 0.00 0.00 0.00 -1.12 0.00 0.00 38.32 37.14 3hsf h ASN 61 CO -0.06 0.04 0.00 0.23 -1.29 0.00 0.00 177.43 176.35 3hsf n MET 62 N -3.13 1.42 0.00 0.81 2.81 -0.55 -4.04 117.12 114.45 3hsf n MET 62 Ca 0.02 -0.66 0.00 0.00 -1.81 0.00 0.00 57.70 55.25 3hsf n MET 62 Cb 0.44 -1.17 0.00 0.00 -0.71 0.00 0.00 33.22 31.79 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 0.02 0.00 0.00 2.03 4.01 -1.15 -5.04 117.16 117.02 3hsf n TYR 63 Ca 0.07 0.00 0.00 0.00 -0.16 0.00 0.00 57.90 57.81 3hsf n TYR 63 Cb 0.16 0.00 0.00 0.00 -0.31 0.00 0.00 39.34 39.19 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 2.71 0.41 3.67 2.72 0.00 -1.16 -5.13 105.19 108.40 3hsf n GLY 64 Ca 0.00 0.00 -0.46 0.00 0.00 0.00 0.00 46.02 45.56 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 2.24 -4.38 1.61 7.02 -0.87 -4.53 117.44 118.53 3hsf n TRP 65 Ca 0.00 0.30 -0.27 0.00 -1.02 0.00 0.00 57.50 56.52 3hsf n TRP 65 Cb 0.00 -2.52 -0.13 0.00 -2.42 0.00 0.00 31.31 26.24 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 0.76 2.08 -1.31 -5.99 3.76 -0.95 -4.08 115.29 109.56 3hsf s HIS 66 Ca 0.77 -0.40 -0.10 0.00 -0.15 0.00 0.00 55.06 55.18 3hsf s HIS 66 Cb -0.68 -1.14 0.15 0.00 1.11 0.00 0.00 32.58 32.01 3hsf s HIS 66 CO 0.40 0.27 1.91 1.63 -0.85 0.00 0.00 174.74 178.09 3hsf n LYS 67 N 1.05 3.48 -1.41 1.40 4.01 -1.26 -2.11 118.16 123.31 3hsf n LYS 67 Ca -0.19 -3.39 0.07 0.00 -0.51 0.00 0.00 58.31 54.29 3hsf n LYS 67 Cb 0.53 -3.00 -0.04 0.00 -0.51 0.00 0.00 35.03 32.02 3hsf n LYS 67 CO 0.00 0.00 0.00 0.28 -1.11 0.00 0.00 177.40 176.57 3hsf n VAL 68 N 3.71 -1.95 -0.03 -0.18 0.31 -1.25 -4.90 118.33 114.03 3hsf n VAL 68 Ca 0.42 1.17 -0.03 0.00 -0.01 0.00 0.00 64.34 65.88 3hsf n VAL 68 Cb 0.37 -1.88 -0.05 0.00 -0.91 0.00 0.00 33.84 31.37 3hsf n VAL 68 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 3hsf n GLN 69 N -3.23 2.82 -1.77 5.55 6.02 -1.26 -4.92 117.38 120.60 3hsf n GLN 69 Ca -0.04 -0.00 -0.38 0.00 -0.01 0.00 0.00 57.00 56.57 3hsf n GLN 69 Cb 0.53 -1.17 -0.03 0.00 1.02 0.00 0.00 30.24 30.59 3hsf n GLN 69 CO 0.00 0.00 0.00 -0.51 -1.01 0.00 0.00 177.06 175.54 3hsf s ASP 70 N -3.85 4.93 -0.49 1.08 1.01 -1.26 -4.85 116.67 113.23 3hsf s ASP 70 Ca -0.04 0.90 0.06 0.00 0.71 0.00 0.00 52.55 54.19 3hsf s ASP 70 Cb 0.02 -2.51 0.22 0.00 1.01 0.00 0.00 42.92 41.66 3hsf s ASP 70 CO 0.27 -2.53 0.53 1.33 0.21 0.00 0.00 175.17 174.98 3hsf n VAL 71 N 7.65 0.20 -0.03 -1.27 0.24 -1.26 -4.86 118.33 119.01 3hsf n VAL 71 Ca 0.29 -4.28 -0.07 0.00 -2.04 0.00 0.00 64.34 58.24 3hsf n VAL 71 Cb 0.52 -1.95 -0.02 0.00 -1.47 0.00 0.00 33.84 30.92 3hsf n VAL 71 CO 0.00 0.00 0.00 1.17 -2.14 0.00 0.00 176.83 175.86 3hsf n LYS 72 N 1.65 0.23 -0.07 7.34 0.00 -1.26 -4.84 118.16 121.22 3hsf n LYS 72 Ca 0.25 0.10 -0.22 0.00 0.00 0.00 0.00 58.31 58.44 3hsf n LYS 72 Cb 0.47 -0.90 -0.12 0.00 0.00 0.00 0.00 35.03 34.48 3hsf n LYS 72 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.40 177.83 3hsf n SER 73 N -3.76 1.96 0.00 3.14 7.64 -1.26 -4.99 113.62 116.35 3hsf n SER 73 Ca -0.12 0.34 0.00 0.00 1.01 0.00 0.00 58.87 60.10 3hsf n SER 73 Cb 0.38 -0.92 0.00 0.00 -1.01 0.00 0.00 64.21 62.66 3hsf n SER 73 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 3hsf n GLY 74 N 1.64 2.99 2.91 0.23 0.00 -1.26 -4.75 105.19 106.94 3hsf n GLY 74 Ca -0.33 -0.10 -0.11 0.00 0.00 0.00 0.00 46.02 45.49 3hsf n GLY 74 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 3hsf n SER 75 N 0.11 -7.76 -2.76 1.61 7.64 -1.26 -4.99 113.62 106.21 3hsf n SER 75 Ca 0.00 0.48 -0.12 0.00 1.01 0.00 0.00 58.87 60.24 3hsf n SER 75 Cb 0.00 -5.09 0.02 0.00 -1.01 0.00 0.00 64.21 58.12 3hsf n SER 75 CO 0.00 0.00 0.00 1.15 -3.01 0.00 0.00 175.04 173.18 3hsf n MET 76 N -0.30 1.23 -2.65 1.43 0.00 -1.26 -4.89 117.12 110.68 3hsf n MET 76 Ca 0.10 -3.35 -0.43 0.00 0.00 0.00 0.00 57.70 54.02 3hsf n MET 76 Cb 0.48 -1.39 0.00 0.00 0.00 0.00 0.00 33.22 32.31 3hsf n MET 76 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 175.97 177.25 3hsf n LEU 77 N -0.01 5.63 -2.59 3.17 4.32 -1.26 -4.42 117.00 121.84 3hsf n LEU 77 Ca 0.14 -4.38 -0.21 0.00 -0.02 0.00 0.00 56.01 51.54 3hsf n LEU 77 Cb 0.77 -1.61 0.00 0.00 -1.62 0.00 0.00 43.42 40.96 3hsf n LEU 77 CO 0.26 0.80 -0.19 -0.24 -1.22 0.00 0.00 177.39 176.81 3hsf n SER 78 N 5.75 -5.75 0.07 -1.43 2.88 -1.26 -4.86 113.62 109.03 3hsf n SER 78 Ca 0.41 -0.08 0.11 0.00 -1.33 0.00 0.00 58.87 57.98 3hsf n SER 78 Cb 0.41 -4.75 -0.05 0.00 -0.75 0.00 0.00 64.21 59.08 3hsf n SER 78 CO 0.00 0.00 0.00 0.59 -1.23 0.00 0.00 175.04 174.40 3hsf n ASN 79 N -2.13 0.63 -0.12 -3.46 5.03 -1.26 -4.95 115.26 108.99 3hsf n ASN 79 Ca -0.20 0.24 -0.02 0.00 0.87 0.00 0.00 54.58 55.48 3hsf n ASN 79 Cb 0.66 0.84 -0.01 0.00 -1.02 0.00 0.00 39.78 40.25 3hsf n ASN 79 CO 0.00 0.00 0.00 -3.20 -1.83 0.00 0.00 177.26 172.23 3hsf n ASN 80 N -2.58 -4.66 -3.17 6.41 2.85 -1.26 -3.96 115.26 108.88 3hsf n ASN 80 Ca -0.02 0.04 -0.16 0.00 -0.11 0.00 0.00 54.58 54.33 3hsf n ASN 80 Cb 0.57 -2.30 0.01 0.00 1.24 0.00 0.00 39.78 39.30 3hsf n ASN 80 CO 0.00 0.00 0.00 0.47 -2.11 0.00 0.00 177.26 175.62 3hsf n ASP 81 N -0.48 -6.93 -1.10 1.20 9.92 -1.26 -4.92 116.55 112.98 3hsf n ASP 81 Ca -0.02 0.06 -0.04 0.00 -0.53 0.00 0.00 54.79 54.26 3hsf n ASP 81 Cb 0.30 -3.98 0.18 0.00 -0.64 0.00 0.00 41.12 36.98 3hsf n ASP 81 CO 0.00 0.00 0.00 -1.54 0.13 0.00 0.00 177.20 175.79 3hsf n SER 82 N -0.84 2.61 -3.51 -2.24 3.41 -1.25 -4.93 113.62 106.87 3hsf n SER 82 Ca -0.01 -3.84 -0.14 0.00 -0.26 0.00 0.00 58.87 54.62 3hsf n SER 82 Cb 0.55 -0.57 -0.11 0.00 -0.26 0.00 0.00 64.21 63.82 3hsf n SER 82 CO 0.00 0.00 0.00 -0.13 -0.16 0.00 0.00 175.04 174.75 3hsf s ARG 83 N -3.31 0.23 -0.19 4.33 0.52 -1.26 -4.66 118.95 114.61 3hsf s ARG 83 Ca 0.44 0.49 -0.01 0.00 -0.52 0.00 0.00 55.73 56.13 3hsf s ARG 83 Cb 0.40 -0.59 -0.00 0.00 0.52 0.00 0.00 34.95 35.28 3hsf s ARG 83 CO -0.02 -0.52 -0.12 -1.58 0.02 0.00 0.00 175.30 173.08 3hsf s TRP 84 N 2.43 2.86 -0.13 -0.53 0.52 -1.17 -4.97 118.94 117.94 3hsf s TRP 84 Ca 0.06 -1.10 -0.01 0.00 0.02 0.00 0.00 56.10 55.07 3hsf s TRP 84 Cb -0.14 -1.98 -0.02 0.00 -1.15 0.00 0.00 33.47 30.17 3hsf s TRP 84 CO -0.12 -0.55 -0.09 -1.21 0.02 0.00 0.00 176.95 174.99 3hsf s GLU 85 N 1.15 3.45 -0.04 4.98 8.01 -1.26 -1.73 118.70 133.25 3hsf s GLU 85 Ca 0.01 -0.61 0.02 0.00 0.01 0.00 0.00 54.97 54.40 3hsf s GLU 85 Cb -0.14 -2.73 -0.03 0.00 -4.31 0.00 0.00 34.13 26.91 3hsf s GLU 85 CO -0.04 0.26 -0.08 -0.06 0.01 0.00 0.00 175.26 175.35 3hsf s PHE 86 N 0.27 2.90 0.00 1.61 0.08 -1.00 -3.92 117.98 117.91 3hsf s PHE 86 Ca -0.07 -0.02 0.00 0.00 0.12 0.00 0.00 56.93 56.97 3hsf s PHE 86 Cb -0.15 -1.66 0.00 0.00 -0.57 0.00 0.00 43.02 40.64 3hsf s PHE 86 CO 0.04 0.34 0.00 -1.91 -0.10 0.00 0.00 175.22 173.59 3hsf n GLU 87 N 1.97 0.84 -3.15 0.44 2.13 -0.90 -2.13 120.64 119.84 3hsf n GLU 87 Ca -0.17 0.00 0.06 0.00 0.66 0.00 0.00 57.16 57.71 3hsf n GLU 87 Cb 0.53 0.00 -0.01 0.00 0.27 0.00 0.00 31.44 32.23 3hsf n GLU 87 CO 0.00 0.00 0.00 0.54 -0.41 0.00 0.00 177.13 177.26 3hsf s ASN 88 N 0.09 -0.04 0.00 4.31 4.22 -1.26 -2.25 114.94 120.01 3hsf s ASN 88 Ca 0.00 0.01 0.00 0.00 -2.14 0.00 0.00 52.86 50.73 3hsf s ASN 88 Cb 0.00 1.03 0.00 0.00 1.28 0.00 0.00 41.25 43.56 3hsf s ASN 88 CO 0.00 -0.01 0.00 -0.62 -2.04 0.00 0.00 177.10 174.43 3hsf n GLU 89 N 5.16 0.00 -3.13 3.55 4.71 -1.26 -5.02 120.64 124.65 3hsf n GLU 89 Ca 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 57.16 57.19 3hsf n GLU 89 Cb 0.58 0.00 0.00 0.00 -1.01 0.00 0.00 31.44 31.01 3hsf n GLU 89 CO 0.00 0.00 0.00 0.54 0.09 0.00 0.00 177.13 177.76 3hsf n ARG 90 N -1.35 -0.90 -2.91 3.49 5.12 -1.26 -5.12 116.66 113.74 3hsf n ARG 90 Ca 0.00 0.00 -0.02 0.00 -1.93 0.00 0.00 57.85 55.90 3hsf n ARG 90 Cb 0.00 0.00 0.00 0.00 -1.16 0.00 0.00 32.46 31.30 3hsf n ARG 90 CO 0.00 0.00 0.00 -3.38 -1.93 0.00 0.00 177.63 172.32 3hsf s HIS 91 N -3.00 -1.62 -2.32 -1.55 -3.43 -1.26 -5.15 115.29 96.96 3hsf s HIS 91 Ca 0.00 -0.28 0.29 0.00 -0.80 0.00 0.00 55.06 54.27 3hsf s HIS 91 Cb 0.00 0.31 1.36 0.00 -1.43 0.00 0.00 32.58 32.82 3hsf s HIS 91 CO 0.00 -1.21 1.92 0.00 -2.00 0.00 0.00 174.74 173.44