#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3hsf h ARG 2 N 0.00 -0.01 -6.37 0.00 9.65 -2.05 -3.43 114.38 112.17 3hsf h ARG 2 Ca 0.00 0.00 -0.57 0.00 -1.10 0.00 0.00 59.98 58.31 3hsf h ARG 2 Cb 0.00 0.00 -0.05 0.00 -1.39 0.00 0.00 29.97 28.53 3hsf h ARG 2 CO 0.00 0.82 0.97 -1.25 2.80 0.00 0.00 179.97 183.31 3hsf s PRO 3 N -2.22 3.89 0.52 0.20 0.04 -1.26 -4.88 135.00 131.30 3hsf s PRO 3 Ca -0.16 1.20 0.28 0.00 0.04 0.00 0.00 61.00 62.36 3hsf s PRO 3 Cb -0.02 -3.88 1.43 0.00 0.04 0.00 0.00 34.50 32.06 3hsf s PRO 3 CO 0.58 -1.15 2.05 0.00 0.04 0.00 0.00 177.00 178.53 3hsf h ALA 4 N 9.34 1.23 0.02 8.56 0.00 -2.00 -2.85 119.26 133.56 3hsf h ALA 4 Ca -0.26 -0.11 -0.00 0.00 0.00 0.00 0.00 54.91 54.54 3hsf h ALA 4 Cb 1.10 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.87 3hsf h ALA 4 CO 1.04 0.15 -0.01 0.35 0.00 0.00 0.00 179.25 180.78 3hsf h PHE 5 N 0.00 -0.02 -0.73 0.00 3.57 -1.98 -1.19 116.94 116.59 3hsf h PHE 5 Ca -0.00 -0.00 0.06 0.00 3.53 0.00 0.00 57.97 61.56 3hsf h PHE 5 Cb 0.37 0.01 -0.06 0.00 2.79 0.00 0.00 35.95 39.06 3hsf h PHE 5 CO 0.00 0.49 0.42 0.28 -2.23 0.00 0.00 178.31 177.27 3hsf h VAL 6 N -0.56 0.99 0.00 1.41 2.07 -1.94 0.77 116.25 119.00 3hsf h VAL 6 Ca -0.00 -0.27 -0.07 0.00 0.82 0.00 0.00 66.70 67.19 3hsf h VAL 6 Cb 0.53 0.15 -0.01 0.00 -1.52 0.00 0.00 31.29 30.44 3hsf h VAL 6 CO 0.00 0.14 -0.32 0.78 0.02 0.00 0.00 177.57 178.20 3hsf h ASN 7 N 0.77 0.00 1.52 0.57 4.21 -1.51 -2.02 115.58 119.13 3hsf h ASN 7 Ca 0.32 0.00 0.00 0.00 1.21 0.00 0.00 56.30 57.83 3hsf h ASN 7 Cb 0.19 0.00 0.00 0.00 -1.12 0.00 0.00 38.32 37.39 3hsf h ASN 7 CO -0.18 0.32 0.00 0.50 -1.29 0.00 0.00 177.43 176.78 3hsf h LYS 8 N 0.00 0.00 0.00 0.81 3.11 0.38 -3.14 116.57 117.73 3hsf h LYS 8 Ca -0.00 0.00 0.00 0.00 -2.81 0.00 0.00 60.65 57.84 3hsf h LYS 8 Cb 0.57 0.00 0.00 0.00 -1.00 0.00 0.00 32.23 31.80 3hsf h LYS 8 CO 0.04 0.00 -0.26 1.25 -2.81 0.00 0.00 179.45 177.67 3hsf h LEU 9 N 0.00 0.00 -0.48 5.20 5.85 -0.36 -3.28 115.31 122.23 3hsf h LEU 9 Ca 0.00 -0.01 0.00 0.00 0.84 0.00 0.00 57.88 58.71 3hsf h LEU 9 Cb 0.76 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.79 3hsf h LEU 9 CO 0.00 0.00 0.00 0.79 -0.34 0.00 0.00 178.44 178.89 3hsf n TRP 10 N -2.89 0.11 -0.01 1.25 5.03 -1.19 -2.70 117.44 117.04 3hsf n TRP 10 Ca 0.03 -0.05 -0.01 0.00 3.03 0.00 0.00 57.50 60.51 3hsf n TRP 10 Cb 0.52 -0.03 -0.01 0.00 -1.03 0.00 0.00 31.31 30.76 3hsf n TRP 10 CO 0.00 0.00 0.00 0.43 -0.03 0.00 0.00 177.69 178.09 3hsf n SER 11 N -0.22 4.39 -0.01 -0.99 7.64 -1.24 -4.63 113.62 118.56 3hsf n SER 11 Ca 0.02 -0.00 -0.14 0.00 1.01 0.00 0.00 58.87 59.76 3hsf n SER 11 Cb 0.12 0.31 -0.14 0.00 -1.01 0.00 0.00 64.21 63.49 3hsf n SER 11 CO 0.00 0.00 0.00 1.15 -3.01 0.00 0.00 175.04 173.18 3hsf n MET 12 N -2.24 0.69 0.00 1.43 0.00 -1.24 -3.92 117.12 111.84 3hsf n MET 12 Ca -0.02 0.28 0.07 0.00 0.00 0.00 0.00 57.70 58.04 3hsf n MET 12 Cb 0.53 -1.76 0.33 0.00 0.00 0.00 0.00 33.22 32.33 3hsf n MET 12 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 175.97 176.25 3hsf n VAL 13 N -3.24 0.92 0.00 3.17 0.31 -1.10 -4.25 118.33 114.14 3hsf n VAL 13 Ca -0.23 0.23 0.00 0.00 -0.01 0.00 0.00 64.34 64.33 3hsf n VAL 13 Cb 1.05 -0.96 0.00 0.00 -0.91 0.00 0.00 33.84 33.02 3hsf n VAL 13 CO 0.00 0.00 0.00 0.59 -1.32 0.00 0.00 176.83 176.10 3hsf n ASN 14 N -1.49 0.00 0.00 4.52 4.13 -1.25 -4.61 115.26 116.56 3hsf n ASN 14 Ca 0.04 0.00 0.00 0.00 1.68 0.00 0.00 54.58 56.30 3hsf n ASN 14 Cb 0.18 0.00 0.00 0.00 -1.54 0.00 0.00 39.78 38.42 3hsf n ASN 14 CO 0.00 0.00 0.00 -0.90 0.28 0.00 0.00 177.26 176.64 3hsf n ASP 15 N 0.00 0.00 -0.32 6.41 5.68 -1.26 -4.81 116.55 122.25 3hsf n ASP 15 Ca 0.00 0.00 0.02 0.00 -0.50 0.00 0.00 54.79 54.31 3hsf n ASP 15 Cb 0.00 0.00 0.16 0.00 -1.14 0.00 0.00 41.12 40.14 3hsf n ASP 15 CO 0.00 0.00 0.00 0.11 -1.33 0.00 0.00 177.20 175.98 3hsf h LYS 16 N 0.00 0.92 -0.56 0.11 1.79 -1.92 0.81 116.57 117.73 3hsf h LYS 16 Ca 0.00 -0.06 -0.30 0.00 -2.18 0.00 0.00 60.65 58.11 3hsf h LYS 16 Cb 0.00 -0.21 -0.18 0.00 -1.58 0.00 0.00 32.23 30.26 3hsf h LYS 16 CO 0.00 0.61 0.11 0.45 -1.08 0.00 0.00 179.45 179.54 3hsf n SER 17 N -4.64 3.05 0.00 0.86 2.88 -1.26 -4.60 113.62 109.91 3hsf n SER 17 Ca 0.14 -3.75 0.00 0.00 -1.33 0.00 0.00 58.87 53.93 3hsf n SER 17 Cb 0.22 -0.69 0.00 0.00 -0.75 0.00 0.00 64.21 62.99 3hsf n SER 17 CO 0.00 0.00 0.00 -0.46 -1.23 0.00 0.00 175.04 173.35 3hsf n ASN 18 N -1.11 0.00 0.19 -3.46 0.23 -0.80 -5.02 115.26 105.30 3hsf n ASN 18 Ca 0.42 0.00 0.05 0.00 -0.53 0.00 0.00 54.58 54.52 3hsf n ASN 18 Cb 1.19 0.00 0.38 0.00 -2.08 0.00 0.00 39.78 39.27 3hsf n ASN 18 CO 0.00 0.00 0.00 -0.08 -0.93 0.00 0.00 177.26 176.25 3hsf h GLU 19 N 0.00 0.00 -0.65 -3.83 4.57 0.38 -2.64 114.58 112.42 3hsf h GLU 19 Ca 0.00 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 58.18 3hsf h GLU 19 Cb 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 28.59 3hsf h GLU 19 CO 0.00 0.36 0.00 0.36 -1.18 0.00 0.00 179.01 178.55 3hsf n LYS 20 N -3.70 3.40 0.00 1.92 2.85 -1.26 -4.62 118.16 116.75 3hsf n LYS 20 Ca -0.01 -2.55 0.00 0.00 -1.05 0.00 0.00 58.31 54.70 3hsf n LYS 20 Cb 0.46 -1.82 0.00 0.00 -0.65 0.00 0.00 35.03 33.02 3hsf n LYS 20 CO 0.00 0.00 0.00 1.19 -0.05 0.00 0.00 177.40 178.54 3hsf n PHE 21 N 1.02 0.00 -4.06 5.58 3.72 -1.02 -4.98 117.46 117.72 3hsf n PHE 21 Ca 0.23 0.00 -0.32 0.00 -0.05 0.00 0.00 57.45 57.31 3hsf n PHE 21 Cb 0.80 0.05 -0.06 0.00 -0.94 0.00 0.00 39.48 39.32 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 -0.95 4.72 -0.16 4.37 2.07 -1.06 -4.50 121.20 125.68 3hsf s ILE 22 Ca 0.00 -0.55 -0.30 0.00 -1.41 0.00 0.00 60.65 58.39 3hsf s ILE 22 Cb 0.00 -3.22 0.13 0.00 0.13 0.00 0.00 42.46 39.50 3hsf s ILE 22 CO 0.00 0.24 1.01 -2.28 -1.91 0.00 0.00 174.94 172.00 3hsf s HIS 23 N -1.30 -0.36 0.79 3.50 2.46 -1.25 -4.56 115.29 114.56 3hsf s HIS 23 Ca 0.27 0.63 -0.11 0.00 0.47 0.00 0.00 55.06 56.31 3hsf s HIS 23 Cb -0.12 0.45 0.07 0.00 -0.13 0.00 0.00 32.58 32.85 3hsf s HIS 23 CO 0.18 -0.33 1.09 -1.58 -2.47 0.00 0.00 174.74 171.63 3hsf s TRP 24 N -1.08 2.78 -0.64 3.88 0.52 -1.26 -2.50 118.94 120.63 3hsf s TRP 24 Ca -0.01 1.24 -0.28 0.00 0.02 0.00 0.00 56.10 57.07 3hsf s TRP 24 Cb -0.01 -3.08 0.03 0.00 -1.15 0.00 0.00 33.47 29.26 3hsf s TRP 24 CO 0.01 -1.78 1.21 0.45 0.02 0.00 0.00 176.95 176.86 3hsf s SER 25 N -3.77 6.33 0.02 2.95 0.15 -0.86 -4.77 113.70 113.75 3hsf s SER 25 Ca 0.61 -0.14 0.00 0.00 0.70 0.00 0.00 55.95 57.12 3hsf s SER 25 Cb -0.15 -2.55 0.00 0.00 -1.71 0.00 0.00 66.02 61.61 3hsf s SER 25 CO 0.55 -1.60 0.00 0.41 1.20 0.00 0.00 173.24 173.79 3hsf n THR 26 N 6.53 0.00 -2.69 6.45 -1.04 -1.26 -2.14 114.28 120.13 3hsf n THR 26 Ca 0.06 0.00 -0.02 0.00 -2.04 0.00 0.00 64.05 62.05 3hsf n THR 26 Cb 0.49 0.00 0.11 0.00 -1.82 0.00 0.00 70.33 69.11 3hsf n THR 26 CO 0.00 0.00 0.00 -1.54 -0.64 0.00 0.00 175.07 172.89 3hsf n SER 27 N 2.90 -0.83 0.00 8.00 3.41 -1.26 -5.10 113.62 120.74 3hsf n SER 27 Ca 0.00 -2.17 0.00 0.00 -0.26 0.00 0.00 58.87 56.44 3hsf n SER 27 Cb 0.00 0.44 0.00 0.00 -0.26 0.00 0.00 64.21 64.39 3hsf n SER 27 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 3hsf n GLY 28 N -1.33 0.77 2.65 5.00 0.00 -0.91 -5.07 105.19 106.31 3hsf n GLY 28 Ca -0.13 0.00 -0.09 0.00 0.00 0.00 0.00 46.02 45.80 3hsf n GLY 28 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11 3hsf n GLU 29 N 0.00 1.15 -4.06 1.61 4.07 -1.26 -4.92 120.64 117.23 3hsf n GLU 29 Ca 0.00 -2.61 -0.12 0.00 -0.06 0.00 0.00 57.16 54.37 3hsf n GLU 29 Cb 0.00 -0.77 -0.11 0.00 -0.06 0.00 0.00 31.44 30.50 3hsf n GLU 29 CO 0.00 0.00 0.00 -1.54 -0.06 0.00 0.00 177.13 175.53 3hsf s SER 30 N -2.20 0.79 -0.20 4.31 1.04 -1.26 -4.59 113.70 111.58 3hsf s SER 30 Ca 0.25 -0.56 -0.10 0.00 0.48 0.00 0.00 55.95 56.02 3hsf s SER 30 Cb 0.42 0.05 -0.05 0.00 0.10 0.00 0.00 66.02 66.54 3hsf s SER 30 CO -0.02 -0.23 0.13 -0.63 0.98 0.00 0.00 173.24 173.47 3hsf s ILE 31 N -1.47 5.41 -0.11 -1.02 1.01 -0.99 -2.04 121.20 121.99 3hsf s ILE 31 Ca -0.10 0.20 0.01 0.00 0.00 0.00 0.00 60.65 60.76 3hsf s ILE 31 Cb -0.09 -3.47 0.02 0.00 0.01 0.00 0.00 42.46 38.92 3hsf s ILE 31 CO 0.00 0.44 -0.13 -0.69 0.00 0.00 0.00 174.94 174.56 3hsf s VAL 32 N 0.36 1.40 -0.54 2.92 1.01 -1.04 -1.47 120.40 123.03 3hsf s VAL 32 Ca 0.08 -0.57 -0.11 0.00 0.00 0.00 0.00 61.98 61.39 3hsf s VAL 32 Cb -0.11 -1.31 0.14 0.00 0.00 0.00 0.00 36.38 35.10 3hsf s VAL 32 CO -0.02 0.42 0.44 -0.69 0.00 0.00 0.00 175.10 175.26 3hsf s VAL 33 N 1.18 4.59 -0.04 2.92 1.01 -1.02 -3.92 120.40 125.12 3hsf s VAL 33 Ca -0.03 -1.89 0.25 0.00 0.00 0.00 0.00 61.98 60.31 3hsf s VAL 33 Cb -0.14 -3.98 0.28 0.00 0.00 0.00 0.00 36.38 32.55 3hsf s VAL 33 CO -0.04 -0.84 1.78 1.55 0.00 0.00 0.00 175.10 177.54 3hsf h PRO 34 N 8.37 0.00 -1.86 2.72 0.13 -1.87 -2.52 132.00 136.96 3hsf h PRO 34 Ca -0.18 0.00 -0.46 0.00 -0.87 0.00 0.00 66.00 64.49 3hsf h PRO 34 Cb 1.07 0.00 -0.31 0.00 0.13 0.00 0.00 31.00 31.88 3hsf h PRO 34 CO 0.88 0.15 -0.85 0.27 -0.23 0.00 0.00 178.00 178.22 3hsf n ASN 35 N -3.22 -1.28 0.24 1.44 0.23 -1.26 -4.25 115.26 107.15 3hsf n ASN 35 Ca 0.01 -2.59 0.13 0.00 -0.53 0.00 0.00 54.58 51.60 3hsf n ASN 35 Cb 0.45 0.13 0.43 0.00 -2.08 0.00 0.00 39.78 38.72 3hsf n ASN 35 CO 0.00 0.00 0.00 -0.09 -0.93 0.00 0.00 177.26 176.24 3hsf h ARG 36 N 5.21 0.00 0.00 -3.83 2.43 -1.92 -2.73 114.38 113.53 3hsf h ARG 36 Ca 0.17 0.00 -0.01 0.00 -0.81 0.00 0.00 59.98 59.34 3hsf h ARG 36 Cb 0.96 0.00 -0.00 0.00 -0.42 0.00 0.00 29.97 30.51 3hsf h ARG 36 CO 0.29 0.09 -0.04 1.05 -1.51 0.00 0.00 179.97 179.84 3hsf h GLU 37 N 0.00 0.00 0.00 0.20 4.11 -1.96 -2.52 114.58 114.41 3hsf h GLU 37 Ca -0.00 0.00 -0.31 0.00 0.07 0.00 0.00 59.36 59.12 3hsf h GLU 37 Cb 0.78 0.00 -0.06 0.00 0.50 0.00 0.00 28.75 29.97 3hsf h GLU 37 CO 0.01 0.04 -2.18 0.54 0.07 0.00 0.00 179.01 177.50 3hsf n ARG 38 N -3.77 0.85 -0.15 1.06 5.12 -1.15 -4.24 116.66 114.38 3hsf n ARG 38 Ca -0.03 0.07 -0.04 0.00 -1.93 0.00 0.00 57.85 55.93 3hsf n ARG 38 Cb 0.13 -1.42 0.05 0.00 -1.16 0.00 0.00 32.46 30.06 3hsf n ARG 38 CO 0.00 0.00 0.00 0.35 -1.93 0.00 0.00 177.63 176.05 3hsf h PHE 39 N 0.00 0.24 0.54 -1.55 3.04 -1.35 -0.46 116.94 117.40 3hsf h PHE 39 Ca -0.46 0.03 -0.02 0.00 3.98 0.00 0.00 57.97 61.49 3hsf h PHE 39 Cb 1.85 -0.04 0.00 0.00 2.56 0.00 0.00 35.95 40.33 3hsf h PHE 39 CO 0.01 0.06 -0.29 0.28 -2.02 0.00 0.00 178.31 176.36 3hsf h VAL 40 N 0.30 0.41 0.00 1.41 2.07 -1.68 0.97 116.25 119.72 3hsf h VAL 40 Ca 0.22 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.74 3hsf h VAL 40 Cb 0.25 0.41 0.00 0.00 -1.52 0.00 0.00 31.29 30.43 3hsf h VAL 40 CO -0.25 0.00 0.00 1.67 0.02 0.00 0.00 177.57 179.01 3hsf n GLN 41 N -5.43 0.02 -0.35 1.57 -0.06 -1.05 -2.18 117.38 109.90 3hsf n GLN 41 Ca -0.12 0.31 0.02 0.00 -2.00 0.00 0.00 57.00 55.22 3hsf n GLN 41 Cb 0.33 -1.50 0.03 0.00 -4.06 0.00 0.00 30.24 25.04 3hsf n GLN 41 CO 0.00 0.00 0.00 0.39 -0.20 0.00 0.00 177.06 177.25 3hsf n GLU 42 N -1.46 0.36 0.00 3.69 1.02 -0.21 -4.91 120.64 119.14 3hsf n GLU 42 Ca 0.03 -1.33 0.00 0.00 -0.02 0.00 0.00 57.16 55.84 3hsf n GLU 42 Cb 0.10 -0.74 0.00 0.00 -0.02 0.00 0.00 31.44 30.79 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 -0.33 0.00 0.07 2.62 0.31 0.33 -4.88 118.33 116.45 3hsf n VAL 43 Ca 0.04 0.00 -0.13 0.00 -0.01 0.00 0.00 64.34 64.24 3hsf n VAL 43 Cb 0.66 0.00 -0.07 0.00 -0.91 0.00 0.00 33.84 33.52 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 -0.08 0.00 7.52 5.85 -1.27 -1.79 115.31 125.54 3hsf h LEU 44 Ca 0.00 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.72 3hsf h LEU 44 Cb 0.00 0.02 0.00 0.00 0.37 0.00 0.00 40.66 41.05 3hsf h LEU 44 CO 0.00 -0.06 0.00 -0.81 -0.34 0.00 0.00 178.44 177.23 3hsf n PRO 45 N -5.13 0.12 -0.07 5.25 -0.04 -1.26 -2.37 135.00 131.50 3hsf n PRO 45 Ca -0.08 0.17 0.02 0.00 -0.04 0.00 0.00 63.50 63.57 3hsf n PRO 45 Cb 0.07 -1.50 0.06 0.00 -0.04 0.00 0.00 33.50 32.08 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 -1.39 1.32 0.00 0.54 3.00 -0.67 -3.69 118.16 117.27 3hsf n LYS 46 Ca 0.06 -0.45 0.00 0.00 -0.00 0.00 0.00 58.31 57.93 3hsf n LYS 46 Cb 0.17 -1.15 0.00 0.00 0.00 0.00 0.00 35.03 34.04 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 -0.12 -0.76 -0.10 5.64 4.01 -1.10 -4.97 117.16 119.76 3hsf n TYR 47 Ca 0.04 0.00 -0.12 0.00 -0.16 0.00 0.00 57.90 57.66 3hsf n TYR 47 Cb 0.14 0.26 -0.11 0.00 -0.31 0.00 0.00 39.34 39.31 3hsf n TYR 47 CO 0.00 0.00 0.00 1.19 -0.46 0.00 0.00 176.86 177.59 3hsf n PHE 48 N -2.02 0.00 -2.05 -0.72 3.72 -1.00 -5.10 117.46 110.30 3hsf n PHE 48 Ca 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 57.45 57.40 3hsf n PHE 48 Cb 0.00 -0.83 0.00 0.00 -0.94 0.00 0.00 39.48 37.71 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 -2.93 -4.25 -3.25 -1.08 5.02 -1.21 -4.69 118.16 105.78 3hsf n LYS 49 Ca -0.34 3.17 -0.12 0.00 -2.02 0.00 0.00 58.31 58.99 3hsf n LYS 49 Cb 0.96 -3.85 0.05 0.00 -0.02 0.00 0.00 35.03 32.16 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 1.49 -2.56 0.00 2.13 8.25 -1.26 -4.95 115.22 118.32 3hsf n HIS 50 Ca 0.00 0.90 0.00 0.00 -0.26 0.00 0.00 57.72 58.36 3hsf n HIS 50 Cb 0.00 -4.04 0.00 0.00 1.12 0.00 0.00 29.99 27.07 3hsf n HIS 50 CO 0.00 0.00 0.00 -1.13 0.64 0.00 0.00 176.34 175.85 3hsf n SER 51 N -2.76 2.09 -1.66 0.41 3.41 -1.26 -5.13 113.62 108.73 3hsf n SER 51 Ca -0.06 -0.23 0.00 0.00 -0.26 0.00 0.00 58.87 58.32 3hsf n SER 51 Cb 0.58 0.88 0.00 0.00 -0.26 0.00 0.00 64.21 65.41 3hsf n SER 51 CO 0.00 0.00 0.00 0.59 -0.16 0.00 0.00 175.04 175.47 3hsf n ASN 52 N -1.09 -7.99 -0.15 4.04 5.03 -1.26 -3.96 115.26 109.88 3hsf n ASN 52 Ca 0.00 1.13 0.18 0.00 0.87 0.00 0.00 54.58 56.76 3hsf n ASN 52 Cb 0.00 -4.18 0.56 0.00 -1.02 0.00 0.00 39.78 35.14 3hsf n ASN 52 CO 0.00 0.00 0.00 2.19 -1.83 0.00 0.00 177.26 177.62 3hsf h PHE 53 N 3.02 0.37 -0.42 3.10 -5.15 -2.00 -0.99 116.94 114.86 3hsf h PHE 53 Ca 0.00 0.01 0.02 0.00 -0.20 0.00 0.00 57.97 57.80 3hsf h PHE 53 Cb 0.00 -0.11 -0.03 0.00 0.22 0.00 0.00 35.95 36.03 3hsf h PHE 53 CO 0.00 0.13 0.24 0.00 -2.00 0.00 0.00 178.31 176.68 3hsf h ALA 54 N 1.65 0.53 -0.80 12.09 0.00 -2.00 -1.96 119.26 128.77 3hsf h ALA 54 Ca 0.37 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.28 3hsf h ALA 54 Cb 0.99 -0.11 -0.04 0.00 0.00 0.00 0.00 17.79 18.64 3hsf h ALA 54 CO -0.10 -0.09 0.51 0.66 0.00 0.00 0.00 179.25 180.23 3hsf h SER 55 N 0.48 0.94 -0.76 0.00 4.64 -1.31 -2.15 113.55 115.41 3hsf h SER 55 Ca 0.17 -0.05 0.05 0.00 -0.47 0.00 0.00 61.79 61.49 3hsf h SER 55 Cb 0.03 -0.24 -0.05 0.00 -0.31 0.00 0.00 62.40 61.83 3hsf h SER 55 CO -0.09 0.71 0.46 0.15 -0.87 0.00 0.00 176.83 177.19 3hsf h PHE 56 N 1.09 0.86 0.00 4.77 3.57 -1.22 -0.44 116.94 125.57 3hsf h PHE 56 Ca 0.29 0.03 -0.05 0.00 3.53 0.00 0.00 57.97 61.76 3hsf h PHE 56 Cb -0.08 -0.28 -0.01 0.00 2.79 0.00 0.00 35.95 38.37 3hsf h PHE 56 CO -0.01 0.46 -0.24 0.28 -2.23 0.00 0.00 178.31 176.57 3hsf h VAL 57 N 0.88 1.08 -0.13 1.41 2.07 -0.79 -2.23 116.25 118.53 3hsf h VAL 57 Ca 0.32 -0.86 -0.14 0.00 0.82 0.00 0.00 66.70 66.84 3hsf h VAL 57 Cb 0.10 1.48 -0.01 0.00 -1.52 0.00 0.00 31.29 31.33 3hsf h VAL 57 CO -0.14 0.24 -0.51 -0.09 0.02 0.00 0.00 177.57 177.08 3hsf h ARG 58 N 0.00 0.36 -0.21 1.57 9.65 -0.49 -2.36 114.38 122.90 3hsf h ARG 58 Ca -0.00 -0.21 -0.04 0.00 -1.10 0.00 0.00 59.98 58.62 3hsf h ARG 58 Cb 0.46 0.02 -0.01 0.00 -1.39 0.00 0.00 29.97 29.05 3hsf h ARG 58 CO 0.03 0.79 -0.03 1.96 2.80 0.00 0.00 179.97 185.52 3hsf h GLN 59 N 0.29 0.40 -0.73 0.20 1.08 -0.80 -1.36 115.11 114.19 3hsf h GLN 59 Ca 0.01 -0.14 -0.06 0.00 -1.45 0.00 0.00 58.65 57.01 3hsf h GLN 59 Cb 1.00 -0.03 -0.03 0.00 -0.05 0.00 0.00 27.48 28.37 3hsf h GLN 59 CO 0.09 0.63 0.22 -0.07 -0.95 0.00 0.00 178.83 178.75 3hsf h LEU 60 N 0.14 1.06 -1.00 1.46 3.38 -1.47 -2.51 115.31 116.36 3hsf h LEU 60 Ca 0.06 -0.21 -0.04 0.00 0.09 0.00 0.00 57.88 57.78 3hsf h LEU 60 Cb 0.47 -0.28 -0.01 0.00 0.09 0.00 0.00 40.66 40.93 3hsf h LEU 60 CO 0.02 0.99 -0.17 0.78 0.09 0.00 0.00 178.44 180.15 3hsf h ASN 61 N 1.08 0.00 -0.07 -0.43 4.21 -1.36 -2.50 115.58 116.51 3hsf h ASN 61 Ca 0.23 0.00 0.00 0.00 1.21 0.00 0.00 56.30 57.74 3hsf h ASN 61 Cb 0.31 0.00 0.00 0.00 -1.12 0.00 0.00 38.32 37.51 3hsf h ASN 61 CO -0.01 0.17 0.00 0.23 -1.29 0.00 0.00 177.43 176.54 3hsf n MET 62 N -3.28 1.24 0.00 0.81 2.81 -0.52 -4.00 117.12 114.18 3hsf n MET 62 Ca 0.01 -0.36 0.00 0.00 -1.81 0.00 0.00 57.70 55.54 3hsf n MET 62 Cb 0.43 -1.25 0.00 0.00 -0.71 0.00 0.00 33.22 31.69 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 -0.36 0.00 0.00 2.03 4.01 -1.09 -5.04 117.16 116.70 3hsf n TYR 63 Ca 0.11 0.00 0.00 0.00 -0.16 0.00 0.00 57.90 57.85 3hsf n TYR 63 Cb 0.13 0.00 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 3.31 0.31 3.56 2.72 0.00 -1.13 -5.09 105.19 108.87 3hsf n GLY 64 Ca 0.00 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.64 3hsf n GLY 64 CO 0.00 0.00 0.00 -0.98 0.00 0.00 0.00 173.32 172.34 3hsf s TRP 65 N 0.00 1.09 0.16 1.61 0.52 -0.96 -4.48 118.94 116.88 3hsf s TRP 65 Ca 0.00 1.34 0.02 0.00 0.02 0.00 0.00 56.10 57.48 3hsf s TRP 65 Cb 0.00 -3.66 0.02 0.00 -1.15 0.00 0.00 33.47 28.68 3hsf s TRP 65 CO 0.00 -2.89 0.15 0.72 0.02 0.00 0.00 176.95 174.95 3hsf n HIS 66 N 14.98 -1.79 -1.73 -1.98 8.25 -1.03 -3.91 115.22 128.02 3hsf n HIS 66 Ca 0.35 -0.64 -0.38 0.00 -0.26 0.00 0.00 57.72 56.79 3hsf n HIS 66 Cb 0.53 -0.14 0.05 0.00 1.12 0.00 0.00 29.99 31.55 3hsf n HIS 66 CO 0.00 0.00 0.00 1.63 0.64 0.00 0.00 176.34 178.61 3hsf n LYS 67 N -1.04 2.72 -3.28 -0.41 4.76 -1.26 -1.54 118.16 118.11 3hsf n LYS 67 Ca 0.01 -3.42 -0.44 0.00 -2.87 0.00 0.00 58.31 51.58 3hsf n LYS 67 Cb 0.18 -2.27 -0.06 0.00 -1.84 0.00 0.00 35.03 31.03 3hsf n LYS 67 CO 0.00 0.00 0.00 0.08 -1.37 0.00 0.00 177.40 176.11 3hsf s VAL 68 N -4.95 5.08 -0.23 -0.18 1.01 -1.26 -4.85 120.40 115.03 3hsf s VAL 68 Ca 0.56 -0.96 0.10 0.00 0.00 0.00 0.00 61.98 61.68 3hsf s VAL 68 Cb 0.46 -4.25 0.43 0.00 0.00 0.00 0.00 36.38 33.02 3hsf s VAL 68 CO -0.29 -0.75 1.25 1.67 0.00 0.00 0.00 175.10 176.97 3hsf n GLN 69 N 5.62 1.80 -3.77 2.72 0.00 -1.26 -4.60 117.38 117.89 3hsf n GLN 69 Ca -0.11 -3.37 -0.01 0.00 -0.00 0.00 0.00 57.00 53.51 3hsf n GLN 69 Cb 0.43 -1.70 -0.00 0.00 0.00 0.00 0.00 30.24 28.97 3hsf n GLN 69 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.06 176.55 3hsf s ASP 70 N -3.19 -0.08 -0.11 1.69 1.01 -1.26 -5.05 116.67 109.69 3hsf s ASP 70 Ca 0.40 -0.36 0.12 0.00 0.71 0.00 0.00 52.55 53.41 3hsf s ASP 70 Cb 0.38 0.35 -0.17 0.00 1.01 0.00 0.00 42.92 44.49 3hsf s ASP 70 CO -0.05 -0.67 0.08 0.52 0.21 0.00 0.00 175.17 175.26 3hsf n VAL 71 N -0.58 0.74 -2.22 -1.27 0.31 -1.26 -4.61 118.33 109.44 3hsf n VAL 71 Ca -0.05 -0.51 -0.20 0.00 -0.01 0.00 0.00 64.34 63.57 3hsf n VAL 71 Cb 0.61 -0.53 0.02 0.00 -0.91 0.00 0.00 33.84 33.03 3hsf n VAL 71 CO 0.00 0.00 0.00 1.17 -1.32 0.00 0.00 176.83 176.68 3hsf n LYS 72 N -2.40 3.23 -0.08 5.55 4.81 -1.26 -4.80 118.16 123.21 3hsf n LYS 72 Ca -0.18 -4.07 -0.15 0.00 -0.87 0.00 0.00 58.31 53.04 3hsf n LYS 72 Cb 0.83 -2.14 -0.10 0.00 0.02 0.00 0.00 35.03 33.64 3hsf n LYS 72 CO 0.00 0.00 0.00 1.03 1.17 0.00 0.00 177.40 179.60 3hsf h SER 73 N 2.31 0.00 -3.86 3.14 0.87 -1.97 -3.50 113.55 110.54 3hsf h SER 73 Ca 0.27 -0.57 -0.00 0.00 -1.23 0.00 0.00 61.79 60.25 3hsf h SER 73 Cb 1.43 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 63.39 3hsf h SER 73 CO 0.67 1.11 -0.00 0.61 -0.53 0.00 0.00 176.83 178.69 3hsf n GLY 74 N 1.56 -0.64 2.39 5.77 0.00 -1.26 -4.75 105.19 108.26 3hsf n GLY 74 Ca -0.17 0.04 -0.02 0.00 0.00 0.00 0.00 46.02 45.87 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 -1.28 -6.97 -4.09 1.61 2.88 -1.26 -4.78 113.62 99.73 3hsf n SER 75 Ca -0.00 1.69 -0.43 0.00 -1.33 0.00 0.00 58.87 58.80 3hsf n SER 75 Cb 0.50 -5.15 0.00 0.00 -0.75 0.00 0.00 64.21 58.81 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 1.76 3.49 -1.73 -1.46 1.56 -1.26 -4.84 117.12 114.64 3hsf n MET 76 Ca -0.12 -3.59 -0.35 0.00 -0.27 0.00 0.00 57.70 53.38 3hsf n MET 76 Cb 0.18 -3.00 -0.03 0.00 2.15 0.00 0.00 33.22 32.52 3hsf n MET 76 CO 0.00 0.00 0.00 -0.11 -0.73 0.00 0.00 175.97 175.13 3hsf n LEU 77 N 4.71 7.52 -0.06 -0.89 7.94 -1.26 -4.26 117.00 130.69 3hsf n LEU 77 Ca 0.40 -4.51 -0.08 0.00 -1.11 0.00 0.00 56.01 50.70 3hsf n LEU 77 Cb 0.39 -1.35 -0.07 0.00 0.53 0.00 0.00 43.42 42.93 3hsf n LEU 77 CO 0.75 1.95 -0.92 -0.24 -1.11 0.00 0.00 177.39 177.83 3hsf n SER 78 N 1.70 2.84 -4.28 1.96 2.88 -1.26 -5.00 113.62 112.45 3hsf n SER 78 Ca 0.59 -0.06 -0.27 0.00 -1.33 0.00 0.00 58.87 57.80 3hsf n SER 78 Cb 0.37 -0.01 -0.14 0.00 -0.75 0.00 0.00 64.21 63.67 3hsf n SER 78 CO 0.00 0.00 0.00 0.20 -1.23 0.00 0.00 175.04 174.01 3hsf s ASN 79 N -5.10 2.74 -0.28 -3.46 0.02 -1.26 -5.04 114.94 102.56 3hsf s ASN 79 Ca -0.15 -0.54 0.21 0.00 -1.02 0.00 0.00 52.86 51.36 3hsf s ASN 79 Cb 0.04 -0.24 0.49 0.00 0.02 0.00 0.00 41.25 41.56 3hsf s ASN 79 CO 0.34 0.21 1.12 0.59 0.02 0.00 0.00 177.10 179.37 3hsf n ASN 80 N 1.88 1.25 -3.45 -1.22 4.13 -1.26 -5.06 115.26 111.53 3hsf n ASN 80 Ca -0.17 -2.17 0.03 0.00 1.68 0.00 0.00 54.58 53.95 3hsf n ASN 80 Cb 0.53 -0.37 -0.05 0.00 -1.54 0.00 0.00 39.78 38.34 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 -3.44 -0.04 0.21 6.41 -1.08 -1.26 -5.13 116.67 112.34 3hsf s ASP 81 Ca 0.26 0.06 0.00 0.00 -0.52 0.00 0.00 52.55 52.35 3hsf s ASP 81 Cb 0.36 1.03 0.00 0.00 -1.46 0.00 0.00 42.92 42.85 3hsf s ASP 81 CO -0.03 -0.01 0.00 -0.24 0.52 0.00 0.00 175.17 175.41 3hsf n SER 82 N 3.66 -6.57 -1.37 -0.34 2.88 -1.26 -5.01 113.62 105.61 3hsf n SER 82 Ca -0.13 0.84 0.00 0.00 -1.33 0.00 0.00 58.87 58.26 3hsf n SER 82 Cb 0.56 -2.95 0.00 0.00 -0.75 0.00 0.00 64.21 61.07 3hsf n SER 82 CO 0.00 0.00 0.00 -1.14 -1.23 0.00 0.00 175.04 172.67 3hsf n ARG 83 N 0.38 0.00 -4.51 -1.46 3.00 -1.20 -5.05 116.66 107.83 3hsf n ARG 83 Ca 0.00 0.46 -0.25 0.00 -0.00 0.00 0.00 57.85 58.06 3hsf n ARG 83 Cb 0.00 -0.92 -0.10 0.00 0.00 0.00 0.00 32.46 31.44 3hsf n ARG 83 CO 0.00 0.00 0.00 -1.58 0.00 0.00 0.00 177.63 176.05 3hsf s TRP 84 N 0.00 2.29 0.02 -0.14 0.52 -0.96 -4.97 118.94 115.69 3hsf s TRP 84 Ca 0.00 -0.52 0.00 0.00 0.02 0.00 0.00 56.10 55.60 3hsf s TRP 84 Cb 0.00 -1.27 -0.02 0.00 -1.15 0.00 0.00 33.47 31.04 3hsf s TRP 84 CO 0.00 0.54 -0.02 -1.21 0.02 0.00 0.00 176.95 176.27 3hsf s GLU 85 N -3.62 0.24 -0.01 4.98 2.02 -1.26 -2.45 118.70 118.61 3hsf s GLU 85 Ca 0.31 -0.46 0.01 0.00 0.02 0.00 0.00 54.97 54.85 3hsf s GLU 85 Cb 0.02 0.06 0.01 0.00 0.10 0.00 0.00 34.13 34.32 3hsf s GLU 85 CO 0.15 -0.03 -0.02 -0.06 0.02 0.00 0.00 175.26 175.32 3hsf s PHE 86 N -1.09 0.23 -0.16 1.61 0.40 -0.54 -4.35 117.98 114.09 3hsf s PHE 86 Ca -0.12 -0.03 -0.04 0.00 -0.60 0.00 0.00 56.93 56.15 3hsf s PHE 86 Cb -0.07 -0.20 0.07 0.00 0.51 0.00 0.00 43.02 43.33 3hsf s PHE 86 CO -0.01 -0.03 0.21 -1.21 0.70 0.00 0.00 175.22 174.88 3hsf s GLU 87 N 0.20 0.14 -0.28 0.44 8.01 -0.59 -2.33 118.70 124.28 3hsf s GLU 87 Ca -0.02 0.38 0.08 0.00 0.01 0.00 0.00 54.97 55.42 3hsf s GLU 87 Cb -0.04 -0.80 0.45 0.00 -4.31 0.00 0.00 34.13 29.43 3hsf s GLU 87 CO -0.01 -0.50 1.27 -1.71 0.01 0.00 0.00 175.26 174.32 3hsf n ASN 88 N 5.32 3.76 -3.56 -0.19 5.15 -1.26 -2.46 115.26 122.01 3hsf n ASN 88 Ca -0.05 -3.81 -0.29 0.00 -0.60 0.00 0.00 54.58 49.83 3hsf n ASN 88 Cb 0.50 -0.46 -0.12 0.00 -0.53 0.00 0.00 39.78 39.16 3hsf n ASN 88 CO 0.00 0.00 0.00 -0.70 1.40 0.00 0.00 177.26 177.96 3hsf s GLU 89 N -3.46 1.03 0.05 1.20 2.56 -1.26 -4.91 118.70 113.91 3hsf s GLU 89 Ca 0.47 -1.89 0.07 0.00 0.00 0.00 0.00 54.97 53.62 3hsf s GLU 89 Cb 0.40 -1.84 -0.03 0.00 2.00 0.00 0.00 34.13 34.66 3hsf s GLU 89 CO -0.00 -1.24 -0.20 -0.98 -0.56 0.00 0.00 175.26 172.27 3hsf s ARG 90 N 0.41 1.31 0.02 4.30 1.70 -1.26 -5.03 118.95 120.40 3hsf s ARG 90 Ca 0.22 -0.96 0.00 0.00 -0.47 0.00 0.00 55.73 54.51 3hsf s ARG 90 Cb -0.16 -1.44 0.00 0.00 -0.57 0.00 0.00 34.95 32.78 3hsf s ARG 90 CO -0.05 0.36 0.00 0.72 -1.08 0.00 0.00 175.30 175.25 3hsf n HIS 91 N 1.72 -1.13 -1.64 5.89 8.25 -1.26 -5.30 115.22 121.75 3hsf n HIS 91 Ca -0.18 0.06 0.00 0.00 -0.26 0.00 0.00 57.72 57.34 3hsf n HIS 91 Cb 0.53 0.59 0.00 0.00 1.12 0.00 0.00 29.99 32.24 3hsf n HIS 91 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98