#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3hsf s ARG 2 N 0.00 0.49 -0.11 0.00 1.70 -1.26 -5.13 118.95 114.65 3hsf s ARG 2 Ca 0.00 -0.58 -0.14 0.00 -0.47 0.00 0.00 55.73 54.54 3hsf s ARG 2 Cb 0.00 -0.74 -0.05 0.00 -0.57 0.00 0.00 34.95 33.60 3hsf s ARG 2 CO 0.00 -1.12 0.34 -1.25 -1.08 0.00 0.00 175.30 172.19 3hsf s PRO 3 N 1.81 4.12 0.18 3.89 0.04 -1.26 -4.99 135.00 138.80 3hsf s PRO 3 Ca 0.14 0.22 -0.13 0.00 0.04 0.00 0.00 61.00 61.26 3hsf s PRO 3 Cb -0.15 -3.36 0.08 0.00 0.04 0.00 0.00 34.50 31.11 3hsf s PRO 3 CO -0.16 0.38 1.82 0.00 0.04 0.00 0.00 177.00 179.08 3hsf h ALA 4 N 6.07 0.73 -0.18 8.56 0.00 -2.00 -2.31 119.26 130.15 3hsf h ALA 4 Ca -0.45 -0.06 0.04 0.00 0.00 0.00 0.00 54.91 54.44 3hsf h ALA 4 Cb 1.19 -0.23 -0.04 0.00 0.00 0.00 0.00 17.79 18.70 3hsf h ALA 4 CO 0.71 0.20 -0.09 0.35 0.00 0.00 0.00 179.25 180.42 3hsf h PHE 5 N 0.78 -0.22 0.00 0.00 3.57 -2.00 -0.84 116.94 118.23 3hsf h PHE 5 Ca 0.21 0.02 -0.04 0.00 3.53 0.00 0.00 57.97 61.69 3hsf h PHE 5 Cb -0.04 0.13 -0.01 0.00 2.79 0.00 0.00 35.95 38.82 3hsf h PHE 5 CO -0.03 -0.15 -0.17 0.28 -2.23 0.00 0.00 178.31 176.02 3hsf h VAL 6 N -0.08 0.81 -0.23 1.41 2.07 -1.95 -1.37 116.25 116.91 3hsf h VAL 6 Ca 0.10 -0.67 -0.06 0.00 0.82 0.00 0.00 66.70 66.89 3hsf h VAL 6 Cb 0.23 1.40 -0.01 0.00 -1.52 0.00 0.00 31.29 31.38 3hsf h VAL 6 CO -0.23 0.17 -0.11 0.78 0.02 0.00 0.00 177.57 178.20 3hsf h ASN 7 N 0.00 0.35 1.08 0.57 2.35 -0.59 -1.47 115.58 117.88 3hsf h ASN 7 Ca -0.00 -0.08 -0.17 0.00 -0.55 0.00 0.00 56.30 55.50 3hsf h ASN 7 Cb 0.39 -0.09 -0.02 0.00 0.05 0.00 0.00 38.32 38.64 3hsf h ASN 7 CO 0.02 0.50 -0.80 0.11 -1.65 0.00 0.00 177.43 175.61 3hsf h LYS 8 N 0.35 0.00 0.63 0.81 1.57 -0.76 -3.34 116.57 115.83 3hsf h LYS 8 Ca 0.07 0.00 -0.03 0.00 -1.87 0.00 0.00 60.65 58.82 3hsf h LYS 8 Cb 0.42 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 32.72 3hsf h LYS 8 CO 0.02 0.80 -0.38 1.25 -0.57 0.00 0.00 179.45 180.58 3hsf h LEU 9 N 0.00 -0.96 -1.64 2.94 5.85 -0.43 -2.26 115.31 118.81 3hsf h LEU 9 Ca -0.01 0.05 0.07 0.00 0.84 0.00 0.00 57.88 58.83 3hsf h LEU 9 Cb 1.56 0.28 -0.01 0.00 0.37 0.00 0.00 40.66 42.86 3hsf h LEU 9 CO 0.10 -0.60 0.54 -0.50 -0.34 0.00 0.00 178.44 177.65 3hsf h TRP 10 N -0.95 0.00 0.01 1.25 6.55 -1.59 -0.13 115.95 121.09 3hsf h TRP 10 Ca -0.08 0.00 -0.32 0.00 0.95 0.00 0.00 58.89 59.44 3hsf h TRP 10 Cb 0.77 0.00 -0.05 0.00 -0.86 0.00 0.00 29.16 29.02 3hsf h TRP 10 CO -0.10 0.00 -1.92 0.43 -1.05 0.00 0.00 178.44 175.80 3hsf n SER 11 N -3.14 0.87 -0.05 -3.49 7.64 -0.95 -3.73 113.62 110.78 3hsf n SER 11 Ca 0.04 0.28 -0.14 0.00 1.01 0.00 0.00 58.87 60.06 3hsf n SER 11 Cb 0.65 0.06 -0.12 0.00 -1.01 0.00 0.00 64.21 63.80 3hsf n SER 11 CO 0.00 0.00 0.00 0.24 -3.01 0.00 0.00 175.04 172.27 3hsf h MET 12 N 0.01 0.01 0.00 1.43 2.86 -0.49 -3.26 114.93 115.48 3hsf h MET 12 Ca -0.37 -0.01 0.00 0.00 -2.06 0.00 0.00 59.70 57.26 3hsf h MET 12 Cb 2.06 0.00 0.00 0.00 0.06 0.00 0.00 31.60 33.73 3hsf h MET 12 CO 0.06 0.81 0.00 0.28 1.06 0.00 0.00 176.91 179.12 3hsf n VAL 13 N -4.69 0.00 -0.07 -2.22 0.31 -0.78 -3.72 118.33 107.16 3hsf n VAL 13 Ca -0.09 0.00 0.22 0.00 -0.01 0.00 0.00 64.34 64.45 3hsf n VAL 13 Cb 0.40 -0.55 0.67 0.00 -0.91 0.00 0.00 33.84 33.46 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 0.00 0.05 0.00 4.52 -0.73 -1.64 -3.44 115.58 114.34 3hsf h ASN 14 Ca 0.00 0.00 0.00 0.00 1.87 0.00 0.00 56.30 58.17 3hsf h ASN 14 Cb 0.00 -0.01 0.00 0.00 0.27 0.00 0.00 38.32 38.58 3hsf h ASN 14 CO 0.00 0.03 0.00 -0.90 -0.37 0.00 0.00 177.43 176.19 3hsf n ASP 15 N -4.36 0.00 0.19 1.15 5.68 -1.24 -4.78 116.55 113.18 3hsf n ASP 15 Ca 0.13 0.00 0.18 0.00 -0.50 0.00 0.00 54.79 54.60 3hsf n ASP 15 Cb 0.69 0.00 0.81 0.00 -1.14 0.00 0.00 41.12 41.48 3hsf n ASP 15 CO 0.00 0.00 0.00 0.07 -1.33 0.00 0.00 177.20 175.94 3hsf h LYS 16 N 0.00 0.00 0.01 0.11 2.10 -1.91 0.93 116.57 117.81 3hsf h LYS 16 Ca 0.00 0.00 -0.36 0.00 -2.00 0.00 0.00 60.65 58.29 3hsf h LYS 16 Cb 0.00 0.00 -0.06 0.00 -0.90 0.00 0.00 32.23 31.27 3hsf h LYS 16 CO 0.00 0.00 -2.28 0.43 -2.00 0.00 0.00 179.45 175.60 3hsf n SER 17 N -3.56 0.76 -2.69 7.07 7.64 -1.26 -4.49 113.62 117.09 3hsf n SER 17 Ca 0.03 0.04 -0.25 0.00 1.01 0.00 0.00 58.87 59.70 3hsf n SER 17 Cb 0.46 0.36 -0.01 0.00 -1.01 0.00 0.00 64.21 64.01 3hsf n SER 17 CO 0.00 0.00 0.00 0.59 -3.01 0.00 0.00 175.04 172.62 3hsf n ASN 18 N -2.97 4.23 0.24 6.43 3.02 -0.45 -4.87 115.26 120.89 3hsf n ASN 18 Ca -0.34 -3.61 0.18 0.00 -0.03 0.00 0.00 54.58 50.78 3hsf n ASN 18 Cb 1.09 -0.51 0.88 0.00 -0.61 0.00 0.00 39.78 40.63 3hsf n ASN 18 CO 0.00 0.00 0.00 -0.33 -2.62 0.00 0.00 177.26 174.31 3hsf h GLU 19 N 2.77 0.00 -0.93 3.52 5.08 0.62 -2.15 114.58 123.49 3hsf h GLU 19 Ca 0.20 0.00 -0.60 0.00 -1.00 0.00 0.00 59.36 57.97 3hsf h GLU 19 Cb 0.79 0.00 -0.39 0.00 0.50 0.00 0.00 28.75 29.65 3hsf h GLU 19 CO 0.80 0.00 -0.29 0.36 -1.00 0.00 0.00 179.01 178.88 3hsf n LYS 20 N -3.57 3.32 0.09 2.33 2.85 -1.26 -4.76 118.16 117.17 3hsf n LYS 20 Ca 0.01 -3.94 0.00 0.00 -1.05 0.00 0.00 58.31 53.33 3hsf n LYS 20 Cb 0.31 -2.28 0.00 0.00 -0.65 0.00 0.00 35.03 32.41 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 -0.74 -2.01 -5.12 5.58 3.72 -0.82 -5.01 117.46 113.07 3hsf n PHE 21 Ca 0.49 0.42 -0.32 0.00 -0.05 0.00 0.00 57.45 57.99 3hsf n PHE 21 Cb 0.83 1.07 -0.15 0.00 -0.94 0.00 0.00 39.48 40.29 3hsf n PHE 21 CO 0.00 0.00 0.00 -1.50 -0.05 0.00 0.00 176.76 175.21 3hsf s ILE 22 N -1.51 2.44 -0.08 4.37 2.07 -1.18 -4.49 121.20 122.82 3hsf s ILE 22 Ca 0.00 -0.93 -0.09 0.00 -1.41 0.00 0.00 60.65 58.22 3hsf s ILE 22 Cb 0.00 -1.92 0.02 0.00 0.13 0.00 0.00 42.46 40.69 3hsf s ILE 22 CO 0.00 0.57 0.25 -2.28 -1.91 0.00 0.00 174.94 171.57 3hsf s HIS 23 N -0.33 -0.25 1.11 3.50 2.46 -1.21 -4.57 115.29 115.99 3hsf s HIS 23 Ca 0.02 0.59 -0.12 0.00 0.47 0.00 0.00 55.06 56.02 3hsf s HIS 23 Cb -0.13 0.08 0.25 0.00 -0.13 0.00 0.00 32.58 32.66 3hsf s HIS 23 CO 0.02 -0.16 1.06 -1.58 -2.47 0.00 0.00 174.74 171.61 3hsf s TRP 24 N -0.05 1.37 0.00 3.88 0.52 -1.26 -2.42 118.94 120.98 3hsf s TRP 24 Ca -0.02 1.37 0.31 0.00 0.02 0.00 0.00 56.10 57.78 3hsf s TRP 24 Cb -0.02 -3.16 1.45 0.00 -1.15 0.00 0.00 33.47 30.59 3hsf s TRP 24 CO 0.01 -3.65 1.93 1.03 0.02 0.00 0.00 176.95 176.28 3hsf h SER 25 N -2.47 0.00 -5.19 2.95 0.87 -1.41 -3.43 113.55 104.86 3hsf h SER 25 Ca -0.57 0.00 -0.33 0.00 -1.23 0.00 0.00 61.79 59.67 3hsf h SER 25 Cb 1.32 0.00 0.13 0.00 -0.44 0.00 0.00 62.40 63.41 3hsf h SER 25 CO 0.47 0.00 -0.62 0.41 -0.53 0.00 0.00 176.83 176.57 3hsf n THR 26 N -2.68 -3.51 0.14 2.23 -1.04 -1.26 -4.77 114.28 103.39 3hsf n THR 26 Ca -0.00 -0.15 0.00 0.00 -2.04 0.00 0.00 64.05 61.86 3hsf n THR 26 Cb 0.18 -4.02 0.00 0.00 -1.82 0.00 0.00 70.33 64.67 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 -2.57 -2.54 0.00 8.00 2.88 -1.26 -5.09 113.62 113.04 3hsf n SER 27 Ca -0.08 0.60 0.00 0.00 -1.33 0.00 0.00 58.87 58.06 3hsf n SER 27 Cb 0.59 2.53 0.00 0.00 -0.75 0.00 0.00 64.21 66.58 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 -1.44 0.51 3.05 0.46 0.00 -1.26 -5.11 105.19 101.41 3hsf n GLY 28 Ca 0.00 0.00 0.03 0.00 0.00 0.00 0.00 46.02 46.05 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 0.00 0.33 -0.05 1.61 1.03 -1.26 -4.98 118.70 115.38 3hsf s GLU 29 Ca 0.00 0.10 -0.31 0.00 0.03 0.00 0.00 54.97 54.79 3hsf s GLU 29 Cb 0.00 0.09 0.07 0.00 -0.80 0.00 0.00 34.13 33.49 3hsf s GLU 29 CO 0.00 -0.55 0.69 -1.12 -1.33 0.00 0.00 175.26 172.95 3hsf s SER 30 N 2.49 -0.65 -0.28 0.83 0.01 -1.26 -3.27 113.70 111.56 3hsf s SER 30 Ca 0.19 0.71 -0.14 0.00 1.31 0.00 0.00 55.95 58.02 3hsf s SER 30 Cb -0.02 0.54 -0.04 0.00 0.21 0.00 0.00 66.02 66.70 3hsf s SER 30 CO -0.19 -0.61 0.33 -0.63 0.41 0.00 0.00 173.24 172.56 3hsf s ILE 31 N -1.20 5.20 -0.19 1.44 1.01 -0.96 -0.94 121.20 125.56 3hsf s ILE 31 Ca -0.11 0.46 -0.08 0.00 0.00 0.00 0.00 60.65 60.92 3hsf s ILE 31 Cb -0.00 -3.67 -0.04 0.00 0.01 0.00 0.00 42.46 38.76 3hsf s ILE 31 CO 0.10 0.17 0.07 -0.69 0.00 0.00 0.00 174.94 174.58 3hsf s VAL 32 N 2.00 4.85 -0.39 2.92 1.01 -1.02 -2.15 120.40 127.63 3hsf s VAL 32 Ca 0.13 -0.01 0.01 0.00 0.00 0.00 0.00 61.98 62.12 3hsf s VAL 32 Cb -0.16 -3.19 0.12 0.00 0.00 0.00 0.00 36.38 33.15 3hsf s VAL 32 CO 0.10 0.45 0.16 -0.69 0.00 0.00 0.00 175.10 175.13 3hsf s VAL 33 N 0.42 1.41 0.12 2.92 1.01 -0.81 -3.36 120.40 122.10 3hsf s VAL 33 Ca 0.04 -2.17 0.14 0.00 0.00 0.00 0.00 61.98 59.99 3hsf s VAL 33 Cb -0.12 -2.02 0.01 0.00 0.00 0.00 0.00 36.38 34.25 3hsf s VAL 33 CO 0.00 -0.77 1.55 1.55 0.00 0.00 0.00 175.10 177.43 3hsf h PRO 34 N 7.31 0.00 -2.60 2.72 0.13 -1.81 -2.95 132.00 134.81 3hsf h PRO 34 Ca -0.06 0.00 -0.60 0.00 -0.87 0.00 0.00 66.00 64.47 3hsf h PRO 34 Cb 0.97 0.00 -0.40 0.00 0.13 0.00 0.00 31.00 31.70 3hsf h PRO 34 CO 0.50 0.59 -0.80 0.09 -0.23 0.00 0.00 178.00 178.14 3hsf n ASN 35 N -3.50 1.30 0.25 1.44 3.02 -1.26 -4.66 115.26 111.85 3hsf n ASN 35 Ca 0.00 -2.82 0.14 0.00 -0.03 0.00 0.00 54.58 51.87 3hsf n ASN 35 Cb 0.67 -0.65 0.54 0.00 -0.61 0.00 0.00 39.78 39.73 3hsf n ASN 35 CO 0.00 0.00 0.00 -0.09 -2.62 0.00 0.00 177.26 174.55 3hsf h ARG 36 N 5.27 0.00 -0.36 3.52 2.43 -1.80 -2.40 114.38 121.03 3hsf h ARG 36 Ca 0.20 0.00 -0.08 0.00 -0.81 0.00 0.00 59.98 59.29 3hsf h ARG 36 Cb 0.82 0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 30.36 3hsf h ARG 36 CO 0.55 0.09 -0.09 1.49 -1.51 0.00 0.00 179.97 180.50 3hsf h GLU 37 N 0.00 0.70 0.10 0.20 4.81 -1.94 -3.13 114.58 115.32 3hsf h GLU 37 Ca -0.00 -0.27 -0.28 0.00 -0.13 0.00 0.00 59.36 58.68 3hsf h GLU 37 Cb 0.66 -0.04 -0.01 0.00 0.63 0.00 0.00 28.75 30.00 3hsf h GLU 37 CO 0.01 0.86 -1.34 0.00 -0.73 0.00 0.00 179.01 177.81 3hsf h ARG 38 N 0.50 0.20 -0.05 1.92 3.08 -1.97 -3.31 114.38 114.75 3hsf h ARG 38 Ca 0.09 -0.35 0.02 0.00 0.07 0.00 0.00 59.98 59.81 3hsf h ARG 38 Cb 0.60 0.13 -0.06 0.00 0.08 0.00 0.00 29.97 30.73 3hsf h ARG 38 CO 0.04 1.10 -0.54 0.35 -1.07 0.00 0.00 179.97 179.85 3hsf h PHE 39 N 0.06 -1.58 -0.23 3.04 3.57 -1.44 -0.45 116.94 119.91 3hsf h PHE 39 Ca -0.16 0.05 0.03 0.00 3.53 0.00 0.00 57.97 61.42 3hsf h PHE 39 Cb 1.96 0.70 -0.03 0.00 2.79 0.00 0.00 35.95 41.37 3hsf h PHE 39 CO 0.05 -0.56 0.04 0.28 -2.23 0.00 0.00 178.31 175.89 3hsf h VAL 40 N -0.64 0.89 0.00 1.41 2.07 -1.70 0.89 116.25 119.17 3hsf h VAL 40 Ca 0.02 -0.04 0.00 0.00 0.82 0.00 0.00 66.70 67.49 3hsf h VAL 40 Cb 0.70 0.75 0.00 0.00 -1.52 0.00 0.00 31.29 31.23 3hsf h VAL 40 CO -0.38 0.02 0.00 -0.61 0.02 0.00 0.00 177.57 176.62 3hsf h GLN 41 N 0.13 0.00 0.00 1.57 4.15 -1.55 -2.37 115.11 117.03 3hsf h GLN 41 Ca 0.10 0.00 -0.05 0.00 0.77 0.00 0.00 58.65 59.47 3hsf h GLN 41 Cb 0.10 0.00 -0.12 0.00 0.21 0.00 0.00 27.48 27.68 3hsf h GLN 41 CO -0.14 0.00 -0.59 0.39 -1.93 0.00 0.00 178.83 176.56 3hsf n GLU 42 N -2.51 0.29 0.00 1.69 -0.58 -0.21 -4.89 120.64 114.43 3hsf n GLU 42 Ca -0.01 -1.68 0.00 0.00 -0.42 0.00 0.00 57.16 55.06 3hsf n GLU 42 Cb 0.13 -0.57 0.00 0.00 -0.57 0.00 0.00 31.44 30.43 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 -0.12 0.00 -0.24 2.62 0.31 0.30 -4.82 118.33 116.37 3hsf n VAL 43 Ca 0.05 0.00 -0.06 0.00 -0.01 0.00 0.00 64.34 64.32 3hsf n VAL 43 Cb 0.82 0.00 0.05 0.00 -0.91 0.00 0.00 33.84 33.80 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 0.83 0.00 7.52 5.85 -1.40 -2.39 115.31 125.72 3hsf h LEU 44 Ca 0.00 -0.08 0.00 0.00 0.84 0.00 0.00 57.88 58.64 3hsf h LEU 44 Cb 0.00 -0.21 0.00 0.00 0.37 0.00 0.00 40.66 40.82 3hsf h LEU 44 CO 0.00 0.67 -0.09 -0.81 -0.34 0.00 0.00 178.44 177.88 3hsf n PRO 45 N -4.53 0.16 0.21 5.25 -0.04 -1.26 -1.57 135.00 133.23 3hsf n PRO 45 Ca 0.05 0.12 0.07 0.00 -0.04 0.00 0.00 63.50 63.70 3hsf n PRO 45 Cb 0.08 -1.67 0.47 0.00 -0.04 0.00 0.00 33.50 32.33 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 0.00 0.00 0.54 1.63 -1.74 -3.37 116.57 113.63 3hsf h LYS 46 Ca 0.00 0.00 -0.05 0.00 -0.85 0.00 0.00 60.65 59.75 3hsf h LYS 46 Cb 0.65 0.00 -0.01 0.00 -0.60 0.00 0.00 32.23 32.27 3hsf h LYS 46 CO 0.00 0.28 -1.18 0.66 -3.45 0.00 0.00 179.45 175.76 3hsf n TYR 47 N -3.76 0.00 -1.90 1.91 4.02 -1.23 -5.06 117.16 111.14 3hsf n TYR 47 Ca -0.01 0.00 -0.30 0.00 -0.01 0.00 0.00 57.90 57.58 3hsf n TYR 47 Cb 0.38 -0.12 0.21 0.00 -0.02 0.00 0.00 39.34 39.80 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 -3.09 -4.00 -3.71 -0.72 3.01 -0.61 -5.08 117.46 103.27 3hsf n PHE 48 Ca -0.06 -1.18 -0.26 0.00 1.01 0.00 0.00 57.45 56.96 3hsf n PHE 48 Cb 0.55 -1.04 -0.17 0.00 -0.01 0.00 0.00 39.48 38.80 3hsf n PHE 48 CO 0.00 0.00 0.00 0.15 1.01 0.00 0.00 176.76 177.92 3hsf s LYS 49 N -5.92 0.44 -1.48 -1.08 1.02 -1.26 -4.56 119.74 106.91 3hsf s LYS 49 Ca 0.76 -0.18 -0.07 0.00 0.02 0.00 0.00 55.97 56.49 3hsf s LYS 49 Cb -0.02 -1.73 0.02 0.00 -0.52 0.00 0.00 37.83 35.59 3hsf s LYS 49 CO 0.53 -0.57 0.77 0.72 -0.92 0.00 0.00 175.35 175.89 3hsf n HIS 50 N 5.14 -2.20 -3.58 3.18 8.25 -1.26 -4.97 115.22 119.78 3hsf n HIS 50 Ca -0.08 0.67 -0.22 0.00 -0.26 0.00 0.00 57.72 57.84 3hsf n HIS 50 Cb 0.48 -4.36 -0.01 0.00 1.12 0.00 0.00 29.99 27.22 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 -2.91 6.18 -0.00 0.41 0.15 -1.26 -5.11 113.70 111.15 3hsf s SER 51 Ca 0.42 0.15 0.08 0.00 0.70 0.00 0.00 55.95 57.30 3hsf s SER 51 Cb -0.20 -1.74 -0.02 0.00 -1.71 0.00 0.00 66.02 62.36 3hsf s SER 51 CO 0.52 -0.29 -0.25 0.21 1.20 0.00 0.00 173.24 174.63 3hsf s ASN 52 N -4.07 3.01 0.56 5.45 3.84 -1.26 -4.94 114.94 117.54 3hsf s ASN 52 Ca 0.40 -0.49 0.30 0.00 0.21 0.00 0.00 52.86 53.28 3hsf s ASN 52 Cb -0.09 -0.32 1.46 0.00 -0.55 0.00 0.00 41.25 41.74 3hsf s ASN 52 CO 0.32 0.30 1.86 2.19 -2.79 0.00 0.00 177.10 178.98 3hsf h PHE 53 N 5.32 0.00 0.19 0.43 -5.15 -1.99 -0.79 116.94 114.95 3hsf h PHE 53 Ca -0.43 0.00 -0.01 0.00 -0.20 0.00 0.00 57.97 57.33 3hsf h PHE 53 Cb 1.13 0.00 0.00 0.00 0.22 0.00 0.00 35.95 37.30 3hsf h PHE 53 CO 0.42 0.00 -0.09 0.00 -2.00 0.00 0.00 178.31 176.63 3hsf h ALA 54 N 1.45 -0.25 -0.06 12.09 0.00 -2.00 -1.91 119.26 128.56 3hsf h ALA 54 Ca 0.35 -0.08 -0.03 0.00 0.00 0.00 0.00 54.91 55.14 3hsf h ALA 54 Cb 1.58 0.10 -0.01 0.00 0.00 0.00 0.00 17.79 19.46 3hsf h ALA 54 CO -0.00 -0.61 -0.12 0.77 0.00 0.00 0.00 179.25 179.28 3hsf h SER 55 N -0.31 0.09 -0.90 0.00 0.02 -1.57 -1.93 113.55 108.94 3hsf h SER 55 Ca -0.03 -0.01 -0.01 0.00 -0.84 0.00 0.00 61.79 60.90 3hsf h SER 55 Cb 0.24 -0.02 -0.04 0.00 0.14 0.00 0.00 62.40 62.72 3hsf h SER 55 CO 0.04 0.23 0.51 0.15 -1.14 0.00 0.00 176.83 176.62 3hsf h PHE 56 N 0.09 1.22 -0.31 3.45 3.57 -1.03 -1.54 116.94 122.39 3hsf h PHE 56 Ca 0.02 -0.02 -0.11 0.00 3.53 0.00 0.00 57.97 61.39 3hsf h PHE 56 Cb 0.28 -0.39 -0.01 0.00 2.79 0.00 0.00 35.95 38.61 3hsf h PHE 56 CO 0.00 0.84 -0.27 0.28 -2.23 0.00 0.00 178.31 176.93 3hsf h VAL 57 N 1.26 1.27 0.00 1.41 2.07 -0.60 -2.55 116.25 119.10 3hsf h VAL 57 Ca 0.32 -1.36 -0.02 0.00 0.82 0.00 0.00 66.70 66.46 3hsf h VAL 57 Cb 0.01 1.32 -0.00 0.00 -1.52 0.00 0.00 31.29 31.09 3hsf h VAL 57 CO -0.05 0.44 -0.10 -0.09 0.02 0.00 0.00 177.57 177.79 3hsf h ARG 58 N 0.55 0.00 0.00 1.57 1.12 -1.07 -2.01 114.38 114.54 3hsf h ARG 58 Ca 0.07 0.00 -0.00 0.00 -1.11 0.00 0.00 59.98 58.94 3hsf h ARG 58 Cb 0.74 0.00 0.00 0.00 -0.01 0.00 0.00 29.97 30.70 3hsf h ARG 58 CO 0.06 0.10 -0.00 1.96 -3.11 0.00 0.00 179.97 178.97 3hsf h GLN 59 N 0.00 -0.00 -0.39 0.20 1.08 -0.90 -1.88 115.11 113.22 3hsf h GLN 59 Ca -0.00 0.00 -0.04 0.00 -1.45 0.00 0.00 58.65 57.16 3hsf h GLN 59 Cb 0.67 0.00 -0.02 0.00 -0.05 0.00 0.00 27.48 28.08 3hsf h GLN 59 CO 0.01 0.82 0.06 -0.07 -0.95 0.00 0.00 178.83 178.71 3hsf h LEU 60 N -0.83 0.54 0.00 1.46 3.38 -1.47 -2.33 115.31 116.07 3hsf h LEU 60 Ca -0.00 -0.09 -0.02 0.00 0.09 0.00 0.00 57.88 57.87 3hsf h LEU 60 Cb 0.83 -0.14 -0.00 0.00 0.09 0.00 0.00 40.66 41.43 3hsf h LEU 60 CO 0.00 0.57 -0.08 -0.55 0.09 0.00 0.00 178.44 178.47 3hsf h ASN 61 N 0.57 0.00 -0.09 -0.43 -0.00 -1.43 -1.97 115.58 112.23 3hsf h ASN 61 Ca 0.13 0.00 0.00 0.00 -0.00 0.00 0.00 56.30 56.43 3hsf h ASN 61 Cb 0.27 0.00 0.00 0.00 -0.00 0.00 0.00 38.32 38.59 3hsf h ASN 61 CO 0.00 0.07 0.00 0.80 -0.00 0.00 0.00 177.43 178.31 3hsf n MET 62 N -3.12 1.74 -0.03 4.14 1.56 -0.71 -4.36 117.12 116.35 3hsf n MET 62 Ca 0.04 -1.09 -0.06 0.00 -0.27 0.00 0.00 57.70 56.32 3hsf n MET 62 Cb 0.56 -1.45 -0.02 0.00 2.15 0.00 0.00 33.22 34.46 3hsf n MET 62 CO 0.00 0.00 0.00 0.66 -0.73 0.00 0.00 175.97 175.90 3hsf n TYR 63 N 0.32 0.00 0.00 1.12 4.01 -1.10 -5.05 117.16 116.46 3hsf n TYR 63 Ca 0.18 0.00 0.00 0.00 -0.16 0.00 0.00 57.90 57.92 3hsf n TYR 63 Cb 0.36 -0.23 0.00 0.00 -0.31 0.00 0.00 39.34 39.16 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 2.86 0.21 3.67 2.72 0.00 -1.15 -5.12 105.19 108.37 3hsf n GLY 64 Ca -0.12 0.00 -0.52 0.00 0.00 0.00 0.00 46.02 45.39 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 2.07 -3.24 1.61 7.02 -0.75 -4.84 117.44 119.31 3hsf n TRP 65 Ca 0.00 0.34 -0.18 0.00 -1.02 0.00 0.00 57.50 56.64 3hsf n TRP 65 Cb 0.00 -2.51 -0.01 0.00 -2.42 0.00 0.00 31.31 26.37 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 2.68 2.81 0.03 -5.99 3.76 -1.01 -4.29 115.29 113.28 3hsf s HIS 66 Ca 0.91 -0.41 0.04 0.00 -0.15 0.00 0.00 55.06 55.45 3hsf s HIS 66 Cb -0.86 -2.26 -0.02 0.00 1.11 0.00 0.00 32.58 30.54 3hsf s HIS 66 CO 0.53 -0.27 -0.13 0.21 -0.85 0.00 0.00 174.74 174.22 3hsf s LYS 67 N -4.26 0.90 -0.68 1.40 2.20 -1.26 -2.90 119.74 115.15 3hsf s LYS 67 Ca 0.52 -0.70 0.04 0.00 -0.36 0.00 0.00 55.97 55.46 3hsf s LYS 67 Cb -0.08 -0.90 0.33 0.00 -1.51 0.00 0.00 37.83 35.68 3hsf s LYS 67 CO 0.31 0.22 1.11 1.55 -0.36 0.00 0.00 175.35 178.18 3hsf n VAL 68 N 2.01 3.63 -3.62 4.02 3.14 -1.26 -4.85 118.33 121.41 3hsf n VAL 68 Ca -0.18 -5.64 -0.26 0.00 -2.96 0.00 0.00 64.34 55.30 3hsf n VAL 68 Cb 0.55 -1.50 0.05 0.00 -1.06 0.00 0.00 33.84 31.88 3hsf n VAL 68 CO 0.00 0.00 0.00 0.00 -6.46 0.00 0.00 176.83 170.37 3hsf n GLN 69 N -0.09 -6.34 0.00 1.45 3.00 -1.26 -3.02 117.38 111.12 3hsf n GLN 69 Ca 0.34 0.73 0.00 0.00 -0.01 0.00 0.00 57.00 58.06 3hsf n GLN 69 Cb 0.37 -5.68 0.00 0.00 0.00 0.00 0.00 30.24 24.92 3hsf n GLN 69 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.06 176.81 3hsf n ASP 70 N -2.83 0.00 -3.98 1.08 8.00 -1.26 -3.75 116.55 113.81 3hsf n ASP 70 Ca 0.00 0.00 -0.33 0.00 0.71 0.00 0.00 54.79 55.17 3hsf n ASP 70 Cb 0.55 0.00 -0.08 0.00 -0.02 0.00 0.00 41.12 41.58 3hsf n ASP 70 CO 0.00 0.00 0.00 1.33 -0.39 0.00 0.00 177.20 178.14 3hsf n VAL 71 N 0.00 2.73 0.31 2.53 0.24 -1.26 -4.24 118.33 118.64 3hsf n VAL 71 Ca 0.00 -5.11 -0.13 0.00 -2.04 0.00 0.00 64.34 57.06 3hsf n VAL 71 Cb 0.00 -2.29 -0.06 0.00 -1.47 0.00 0.00 33.84 30.02 3hsf n VAL 71 CO 0.00 0.00 0.00 0.50 -2.14 0.00 0.00 176.83 175.19 3hsf h LYS 72 N 5.61 -0.81 -3.15 7.34 1.63 -1.62 -3.31 116.57 122.26 3hsf h LYS 72 Ca 0.17 0.05 -0.75 0.00 -0.85 0.00 0.00 60.65 59.27 3hsf h LYS 72 Cb 0.77 0.18 -0.15 0.00 -0.60 0.00 0.00 32.23 32.43 3hsf h LYS 72 CO 0.85 -0.54 2.12 0.45 -3.45 0.00 0.00 179.45 178.88 3hsf n SER 73 N -5.30 6.23 0.00 4.20 2.88 -1.26 -4.79 113.62 115.58 3hsf n SER 73 Ca -0.10 -3.14 0.00 0.00 -1.33 0.00 0.00 58.87 54.30 3hsf n SER 73 Cb 0.33 -1.43 0.00 0.00 -0.75 0.00 0.00 64.21 62.36 3hsf n SER 73 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 3hsf n GLY 74 N 2.33 0.24 0.94 0.46 0.00 -1.25 -5.11 105.19 102.81 3hsf n GLY 74 Ca 0.48 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.50 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 0.00 0.00 0.00 1.61 7.64 -1.26 -5.13 113.62 116.48 3hsf n SER 75 Ca 0.00 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.88 3hsf n SER 75 Cb 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.20 3hsf n SER 75 CO 0.00 0.00 0.00 0.23 -3.01 0.00 0.00 175.04 172.26 3hsf n MET 76 N -1.81 0.00 -2.32 1.43 2.81 -1.26 -5.10 117.12 110.87 3hsf n MET 76 Ca 0.00 0.00 -0.43 0.00 -1.81 0.00 0.00 57.70 55.46 3hsf n MET 76 Cb 0.00 0.00 -0.02 0.00 -0.71 0.00 0.00 33.22 32.49 3hsf n MET 76 CO 0.00 0.00 0.00 -0.48 1.51 0.00 0.00 175.97 177.00 3hsf s LEU 77 N -1.86 4.24 0.02 4.03 0.05 -1.26 -4.85 118.68 119.04 3hsf s LEU 77 Ca 0.00 1.86 0.00 0.00 0.05 0.00 0.00 54.13 56.04 3hsf s LEU 77 Cb 0.00 -3.54 0.00 0.00 -2.05 0.00 0.00 46.19 40.60 3hsf s LEU 77 CO 0.00 -0.77 0.00 -1.54 -0.55 0.00 0.00 176.35 173.49 3hsf n SER 78 N 6.39 0.17 -3.20 1.48 3.41 -1.26 -5.05 113.62 115.57 3hsf n SER 78 Ca 0.14 0.03 -0.15 0.00 -0.26 0.00 0.00 58.87 58.63 3hsf n SER 78 Cb 0.44 -0.05 0.08 0.00 -0.26 0.00 0.00 64.21 64.43 3hsf n SER 78 CO 0.00 0.00 0.00 0.59 -0.16 0.00 0.00 175.04 175.47 3hsf n ASN 79 N -3.05 -2.35 -2.68 4.04 5.03 -1.26 -4.26 115.26 110.72 3hsf n ASN 79 Ca 0.00 -0.57 -0.03 0.00 0.87 0.00 0.00 54.58 54.85 3hsf n ASN 79 Cb 0.38 -4.72 -0.03 0.00 -1.02 0.00 0.00 39.78 34.40 3hsf n ASN 79 CO 0.00 0.00 0.00 0.59 -1.83 0.00 0.00 177.26 176.02 3hsf n ASN 80 N -2.95 -3.57 -4.78 6.41 4.13 -1.26 -5.04 115.26 108.20 3hsf n ASN 80 Ca -0.25 1.35 -0.26 0.00 1.68 0.00 0.00 54.58 57.10 3hsf n ASN 80 Cb 0.65 -5.10 -0.06 0.00 -1.54 0.00 0.00 39.78 33.74 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 -1.01 4.42 -0.85 6.41 2.15 -1.26 -5.07 116.67 121.46 3hsf s ASP 81 Ca -0.17 -1.21 0.01 0.00 0.43 0.00 0.00 52.55 51.61 3hsf s ASP 81 Cb 0.01 -0.12 0.28 0.00 -0.30 0.00 0.00 42.92 42.79 3hsf s ASP 81 CO 0.75 -0.72 1.14 -0.24 -0.17 0.00 0.00 175.17 175.94 3hsf n SER 82 N -1.36 5.19 -3.84 -0.34 2.88 -1.26 -4.97 113.62 109.92 3hsf n SER 82 Ca -0.04 -3.46 -0.29 0.00 -1.33 0.00 0.00 58.87 53.75 3hsf n SER 82 Cb 0.65 -0.96 -0.16 0.00 -0.75 0.00 0.00 64.21 62.99 3hsf n SER 82 CO 0.00 0.00 0.00 -0.13 -1.23 0.00 0.00 175.04 173.68 3hsf s ARG 83 N -2.78 1.16 -0.11 -1.46 1.81 -1.26 -4.36 118.95 111.94 3hsf s ARG 83 Ca 0.36 -0.83 0.00 0.00 -1.72 0.00 0.00 55.73 53.55 3hsf s ARG 83 Cb 0.11 -2.37 -0.02 0.00 -0.45 0.00 0.00 34.95 32.23 3hsf s ARG 83 CO 0.03 -0.67 -0.12 -1.58 -0.68 0.00 0.00 175.30 172.28 3hsf s TRP 84 N 1.57 2.83 -0.07 -0.53 0.52 -1.11 -4.38 118.94 117.76 3hsf s TRP 84 Ca -0.02 -0.45 0.00 0.00 0.02 0.00 0.00 56.10 55.66 3hsf s TRP 84 Cb -0.18 -1.80 0.02 0.00 -1.15 0.00 0.00 33.47 30.36 3hsf s TRP 84 CO -0.09 -0.06 -0.05 -1.83 0.02 0.00 0.00 176.95 174.94 3hsf s GLU 85 N 0.04 1.06 -0.28 4.98 -1.05 -1.26 -1.93 118.70 120.25 3hsf s GLU 85 Ca -0.04 -0.12 -0.08 0.00 -0.15 0.00 0.00 54.97 54.59 3hsf s GLU 85 Cb -0.14 -1.14 -0.01 0.00 -0.44 0.00 0.00 34.13 32.40 3hsf s GLU 85 CO 0.04 -0.18 0.09 -0.06 0.95 0.00 0.00 175.26 176.10 3hsf s PHE 86 N 1.39 3.13 -0.00 4.83 0.40 -0.92 -4.42 117.98 122.39 3hsf s PHE 86 Ca -0.03 -0.68 -0.16 0.00 -0.60 0.00 0.00 56.93 55.46 3hsf s PHE 86 Cb -0.13 -2.27 -0.06 0.00 0.51 0.00 0.00 43.02 41.07 3hsf s PHE 86 CO -0.03 -0.47 0.45 -1.21 0.70 0.00 0.00 175.22 174.66 3hsf s GLU 87 N 1.57 4.03 0.17 0.44 2.02 -1.14 -2.26 118.70 123.52 3hsf s GLU 87 Ca 0.05 0.48 0.09 0.00 0.02 0.00 0.00 54.97 55.61 3hsf s GLU 87 Cb -0.16 -3.25 -0.04 0.00 0.10 0.00 0.00 34.13 30.77 3hsf s GLU 87 CO 0.04 0.62 -0.12 1.21 0.02 0.00 0.00 175.26 177.02 3hsf s ASN 88 N -0.87 4.13 -0.12 -0.19 3.84 -1.20 -2.41 114.94 118.11 3hsf s ASN 88 Ca 0.25 -0.60 0.14 0.00 0.21 0.00 0.00 52.86 52.85 3hsf s ASN 88 Cb -0.17 -0.65 -0.19 0.00 -0.55 0.00 0.00 41.25 39.68 3hsf s ASN 88 CO 0.14 0.11 0.11 1.21 -2.79 0.00 0.00 177.10 175.89 3hsf n GLU 89 N 0.15 1.37 -1.43 0.43 4.07 -1.26 -4.97 120.64 119.00 3hsf n GLU 89 Ca -0.11 -0.04 0.19 0.00 -0.06 0.00 0.00 57.16 57.14 3hsf n GLU 89 Cb 0.55 -1.38 -0.06 0.00 -0.06 0.00 0.00 31.44 30.50 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 -2.44 -2.97 -3.81 5.31 1.74 -1.26 -4.62 116.66 108.60 3hsf n ARG 90 Ca -0.20 2.08 -0.34 0.00 -0.77 0.00 0.00 57.85 58.62 3hsf n ARG 90 Cb 0.86 -3.59 -0.11 0.00 -1.02 0.00 0.00 32.46 28.60 3hsf n ARG 90 CO 0.00 0.00 0.00 -1.01 -1.52 0.00 0.00 177.63 175.10 3hsf s HIS 91 N -2.69 3.41 0.00 -1.55 3.76 -1.26 -5.25 115.29 111.71 3hsf s HIS 91 Ca 0.00 -2.81 0.00 0.00 -0.15 0.00 0.00 55.06 52.10 3hsf s HIS 91 Cb 0.00 -3.09 0.00 0.00 1.11 0.00 0.00 32.58 30.60 3hsf s HIS 91 CO 0.00 -0.85 0.00 0.00 -0.85 0.00 0.00 174.74 173.04