#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3hsf n ARG 2 N 0.00 -3.26 -2.37 0.00 3.00 -1.26 -4.91 116.66 107.87 3hsf n ARG 2 Ca 0.00 2.57 -0.28 0.00 -0.00 0.00 0.00 57.85 60.15 3hsf n ARG 2 Cb 0.00 -3.37 0.02 0.00 0.00 0.00 0.00 32.46 29.11 3hsf n ARG 2 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 177.63 176.38 3hsf s PRO 3 N -4.81 3.15 0.59 -0.14 0.04 -1.26 -4.95 135.00 127.62 3hsf s PRO 3 Ca 0.00 0.16 0.35 0.00 0.04 0.00 0.00 61.00 61.55 3hsf s PRO 3 Cb 0.00 -2.26 1.85 0.00 0.04 0.00 0.00 34.50 34.12 3hsf s PRO 3 CO 0.00 -0.58 2.19 0.00 0.04 0.00 0.00 177.00 178.65 3hsf h ALA 4 N -0.12 1.17 0.07 8.56 0.00 -1.99 -2.64 119.26 124.31 3hsf h ALA 4 Ca -0.46 -0.04 -0.00 0.00 0.00 0.00 0.00 54.91 54.41 3hsf h ALA 4 Cb 1.24 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 19.02 3hsf h ALA 4 CO 0.61 0.05 -0.04 0.35 0.00 0.00 0.00 179.25 180.23 3hsf h PHE 5 N 0.00 -0.09 -0.18 0.00 3.57 -1.99 -2.12 116.94 116.13 3hsf h PHE 5 Ca -0.00 -0.00 -0.02 0.00 3.53 0.00 0.00 57.97 61.48 3hsf h PHE 5 Cb 0.20 0.03 -0.01 0.00 2.79 0.00 0.00 35.95 38.96 3hsf h PHE 5 CO 0.00 0.47 0.02 0.28 -2.23 0.00 0.00 178.31 176.85 3hsf h VAL 6 N -0.78 1.11 -0.41 1.41 2.07 -1.92 0.23 116.25 117.96 3hsf h VAL 6 Ca -0.01 -0.39 -0.09 0.00 0.82 0.00 0.00 66.70 67.03 3hsf h VAL 6 Cb 0.60 0.95 -0.02 0.00 -1.52 0.00 0.00 31.29 31.31 3hsf h VAL 6 CO 0.02 0.13 -0.10 0.78 0.02 0.00 0.00 177.57 178.42 3hsf h ASN 7 N 0.25 0.70 0.56 0.57 4.21 -1.49 -0.96 115.58 119.43 3hsf h ASN 7 Ca 0.06 -0.20 -0.05 0.00 1.21 0.00 0.00 56.30 57.32 3hsf h ASN 7 Cb 0.14 -0.19 -0.01 0.00 -1.12 0.00 0.00 38.32 37.15 3hsf h ASN 7 CO 0.00 0.84 -0.23 0.50 -1.29 0.00 0.00 177.43 177.25 3hsf h LYS 8 N 0.65 0.00 -0.22 0.81 3.11 -0.29 -2.57 116.57 118.06 3hsf h LYS 8 Ca 0.11 0.00 -0.11 0.00 -2.81 0.00 0.00 60.65 57.85 3hsf h LYS 8 Cb 0.56 0.00 -0.01 0.00 -1.00 0.00 0.00 32.23 31.78 3hsf h LYS 8 CO 0.03 0.23 -0.32 1.25 -2.81 0.00 0.00 179.45 177.83 3hsf h LEU 9 N 0.00 0.48 -5.83 5.20 5.85 0.05 -3.05 115.31 118.01 3hsf h LEU 9 Ca -0.00 -0.18 -0.74 0.00 0.84 0.00 0.00 57.88 57.79 3hsf h LEU 9 Cb 0.57 -0.13 -0.12 0.00 0.37 0.00 0.00 40.66 41.35 3hsf h LEU 9 CO 0.03 0.77 2.41 0.79 -0.34 0.00 0.00 178.44 182.11 3hsf n TRP 10 N -4.08 2.69 0.00 1.25 5.03 -0.97 -2.49 117.44 118.87 3hsf n TRP 10 Ca -0.01 -2.83 0.00 0.00 3.03 0.00 0.00 57.50 57.69 3hsf n TRP 10 Cb 0.45 -1.92 0.00 0.00 -1.03 0.00 0.00 31.31 28.81 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 2.53 0.00 0.03 -0.99 2.88 -1.23 -4.88 113.62 111.96 3hsf n SER 11 Ca 0.57 0.00 -0.14 0.00 -1.33 0.00 0.00 58.87 57.96 3hsf n SER 11 Cb 0.28 0.02 -0.14 0.00 -0.75 0.00 0.00 64.21 63.62 3hsf n SER 11 CO 0.00 0.00 0.00 -0.03 -1.23 0.00 0.00 175.04 173.78 3hsf h MET 12 N 0.00 0.16 0.00 -1.46 -1.53 -1.60 -3.31 114.93 107.19 3hsf h MET 12 Ca 0.00 -0.28 0.00 0.00 -3.44 0.00 0.00 59.70 55.98 3hsf h MET 12 Cb 0.00 0.10 0.00 0.00 -0.55 0.00 0.00 31.60 31.15 3hsf h MET 12 CO 0.00 0.96 -0.04 0.28 0.14 0.00 0.00 176.91 178.24 3hsf h VAL 13 N 0.04 0.00 0.00 -5.77 2.07 -1.73 -3.40 116.25 107.46 3hsf h VAL 13 Ca -0.26 -0.91 0.00 0.00 0.82 0.00 0.00 66.70 66.35 3hsf h VAL 13 Cb 2.00 1.89 0.00 0.00 -1.52 0.00 0.00 31.29 33.65 3hsf h VAL 13 CO 0.13 0.00 0.00 -3.20 0.02 0.00 0.00 177.57 174.52 3hsf n ASN 14 N -2.94 0.00 0.00 0.57 2.85 -1.24 -4.37 115.26 110.12 3hsf n ASN 14 Ca 0.04 0.02 0.00 0.00 -0.11 0.00 0.00 54.58 54.54 3hsf n ASN 14 Cb 0.51 0.00 0.00 0.00 1.24 0.00 0.00 39.78 41.53 3hsf n ASN 14 CO 0.00 0.00 0.00 -0.90 -2.11 0.00 0.00 177.26 174.25 3hsf n ASP 15 N -0.03 0.00 -0.08 1.20 5.68 -1.26 -4.72 116.55 117.35 3hsf n ASP 15 Ca 0.00 0.00 -0.09 0.00 -0.50 0.00 0.00 54.79 54.20 3hsf n ASP 15 Cb 0.00 0.00 -0.06 0.00 -1.14 0.00 0.00 41.12 39.92 3hsf n ASP 15 CO 0.00 0.00 0.00 0.50 -1.33 0.00 0.00 177.20 176.37 3hsf h LYS 16 N 0.00 -0.26 0.73 0.11 3.64 -1.93 0.96 116.57 119.82 3hsf h LYS 16 Ca 0.00 0.02 -0.03 0.00 -1.27 0.00 0.00 60.65 59.37 3hsf h LYS 16 Cb 0.00 0.06 -0.00 0.00 -0.41 0.00 0.00 32.23 31.88 3hsf h LYS 16 CO 0.00 -0.17 -0.41 1.03 -2.27 0.00 0.00 179.45 177.62 3hsf h SER 17 N -0.27 -1.02 -2.69 4.20 0.87 -1.93 -3.24 113.55 109.47 3hsf h SER 17 Ca 0.04 0.05 -0.76 0.00 -1.23 0.00 0.00 61.79 59.90 3hsf h SER 17 Cb 0.39 0.29 -0.31 0.00 -0.44 0.00 0.00 62.40 62.32 3hsf h SER 17 CO -0.37 -0.66 0.45 -0.46 -0.53 0.00 0.00 176.83 175.26 3hsf n ASN 18 N -5.56 5.84 -4.58 6.23 0.23 -1.10 -4.96 115.26 111.37 3hsf n ASN 18 Ca -0.14 -3.45 -0.37 0.00 -0.53 0.00 0.00 54.58 50.09 3hsf n ASN 18 Cb 0.44 -1.11 -0.03 0.00 -2.08 0.00 0.00 39.78 37.00 3hsf n ASN 18 CO 0.00 0.00 0.00 -1.61 -0.93 0.00 0.00 177.26 174.72 3hsf s GLU 19 N -2.84 3.35 0.00 -3.83 2.02 0.33 -2.53 118.70 115.20 3hsf s GLU 19 Ca 0.34 -1.59 0.00 0.00 0.02 0.00 0.00 54.97 53.74 3hsf s GLU 19 Cb 0.09 -5.40 0.00 0.00 0.10 0.00 0.00 34.13 28.91 3hsf s GLU 19 CO 0.06 -2.95 0.00 1.17 0.02 0.00 0.00 175.26 173.56 3hsf n LYS 20 N 8.39 0.00 -4.20 1.61 3.00 -1.26 -5.06 118.16 120.65 3hsf n LYS 20 Ca 0.46 0.00 -0.25 0.00 -0.00 0.00 0.00 58.31 58.52 3hsf n LYS 20 Cb 0.46 0.00 -0.07 0.00 0.00 0.00 0.00 35.03 35.43 3hsf n LYS 20 CO 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 177.40 177.34 3hsf s PHE 21 N 0.00 2.89 0.42 5.64 0.08 -1.05 -5.02 117.98 120.94 3hsf s PHE 21 Ca 0.00 -0.13 0.00 0.00 0.12 0.00 0.00 56.93 56.92 3hsf s PHE 21 Cb 0.00 -1.36 0.00 0.00 -0.57 0.00 0.00 43.02 41.09 3hsf s PHE 21 CO 0.00 0.54 0.00 1.51 -0.10 0.00 0.00 175.22 177.17 3hsf n ILE 22 N -0.46 -1.82 0.00 0.64 3.06 -1.26 -4.89 119.36 114.63 3hsf n ILE 22 Ca -0.09 0.97 0.00 0.00 -2.50 0.00 0.00 62.75 61.13 3hsf n ILE 22 Cb 0.56 -1.60 0.00 0.00 0.54 0.00 0.00 39.64 39.15 3hsf n ILE 22 CO 0.00 0.00 0.00 1.57 -2.50 0.00 0.00 176.55 175.62 3hsf n HIS 23 N -2.71 0.00 -2.24 9.51 -0.00 -1.22 -4.89 115.22 113.67 3hsf n HIS 23 Ca -0.01 0.00 -0.40 0.00 0.46 0.00 0.00 57.72 57.77 3hsf n HIS 23 Cb 0.37 0.00 -0.02 0.00 -0.12 0.00 0.00 29.99 30.21 3hsf n HIS 23 CO 0.00 0.00 0.00 -1.58 0.46 0.00 0.00 176.34 175.22 3hsf s TRP 24 N -1.61 3.13 0.99 1.57 0.51 -1.26 -2.24 118.94 120.03 3hsf s TRP 24 Ca 0.00 1.52 -0.12 0.00 -2.12 0.00 0.00 56.10 55.38 3hsf s TRP 24 Cb 0.00 -3.50 0.18 0.00 -0.81 0.00 0.00 33.47 29.35 3hsf s TRP 24 CO 0.00 -1.44 1.08 0.45 -0.51 0.00 0.00 176.95 176.53 3hsf s SER 25 N -0.83 2.52 0.23 2.95 0.15 -0.02 -4.83 113.70 113.88 3hsf s SER 25 Ca 0.52 1.60 0.05 0.00 0.70 0.00 0.00 55.95 58.82 3hsf s SER 25 Cb -0.35 -2.26 0.22 0.00 -1.71 0.00 0.00 66.02 61.93 3hsf s SER 25 CO 0.45 -3.25 1.54 0.74 1.20 0.00 0.00 173.24 173.92 3hsf h THR 26 N -1.97 1.41 -1.99 6.45 2.02 -1.94 -3.40 112.91 113.48 3hsf h THR 26 Ca -0.52 -2.09 -0.60 0.00 0.77 0.00 0.00 66.41 63.97 3hsf h THR 26 Cb 1.30 2.09 -0.11 0.00 -1.74 0.00 0.00 68.15 69.69 3hsf h THR 26 CO 0.51 0.61 1.09 -0.55 0.37 0.00 0.00 175.52 177.55 3hsf s SER 27 N -6.89 6.34 0.59 4.18 0.15 -1.26 -4.88 113.70 111.93 3hsf s SER 27 Ca -0.03 -1.10 0.00 0.00 0.70 0.00 0.00 55.95 55.52 3hsf s SER 27 Cb 0.12 -2.52 0.00 0.00 -1.71 0.00 0.00 66.02 61.91 3hsf s SER 27 CO 0.80 -1.56 0.00 0.61 1.20 0.00 0.00 173.24 174.29 3hsf n GLY 28 N 5.90 0.56 0.00 9.45 0.00 -1.26 -4.59 105.19 115.25 3hsf n GLY 28 Ca 0.15 -0.79 0.00 0.00 0.00 0.00 0.00 46.02 45.37 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 1.04 0.00 -1.41 1.61 2.13 -1.26 -4.45 120.64 118.30 3hsf n GLU 29 Ca 0.00 0.00 0.11 0.00 0.66 0.00 0.00 57.16 57.93 3hsf n GLU 29 Cb 0.00 0.00 -0.06 0.00 0.27 0.00 0.00 31.44 31.65 3hsf n GLU 29 CO 0.00 0.00 0.00 0.43 -0.41 0.00 0.00 177.13 177.15 3hsf n SER 30 N 0.00 -7.62 -3.90 4.31 7.64 -1.26 -0.84 113.62 111.94 3hsf n SER 30 Ca 0.00 1.52 -0.30 0.00 1.01 0.00 0.00 58.87 61.10 3hsf n SER 30 Cb 0.00 -4.74 -0.16 0.00 -1.01 0.00 0.00 64.21 58.30 3hsf n SER 30 CO 0.00 0.00 0.00 -0.63 -3.01 0.00 0.00 175.04 171.40 3hsf s ILE 31 N -4.60 1.40 -0.05 0.44 1.01 -1.07 -2.40 121.20 115.92 3hsf s ILE 31 Ca 0.00 -1.20 -0.06 0.00 0.00 0.00 0.00 60.65 59.39 3hsf s ILE 31 Cb 0.00 -1.74 -0.04 0.00 0.01 0.00 0.00 42.46 40.69 3hsf s ILE 31 CO 0.00 -0.18 0.20 -0.69 0.00 0.00 0.00 174.94 174.27 3hsf s VAL 32 N 1.44 5.41 -0.21 2.92 1.01 -0.95 -2.35 120.40 127.68 3hsf s VAL 32 Ca -0.03 0.13 -0.02 0.00 0.00 0.00 0.00 61.98 62.05 3hsf s VAL 32 Cb -0.19 -3.50 0.06 0.00 0.00 0.00 0.00 36.38 32.76 3hsf s VAL 32 CO -0.08 0.47 0.03 -0.69 0.00 0.00 0.00 175.10 174.84 3hsf s VAL 33 N -1.18 0.61 -0.11 2.92 1.01 -0.94 -3.44 120.40 119.26 3hsf s VAL 33 Ca 0.22 -0.66 0.14 0.00 0.00 0.00 0.00 61.98 61.67 3hsf s VAL 33 Cb -0.13 -1.13 0.01 0.00 0.00 0.00 0.00 36.38 35.13 3hsf s VAL 33 CO 0.12 -0.24 1.38 1.55 0.00 0.00 0.00 175.10 177.91 3hsf h PRO 34 N 8.21 0.00 -2.49 2.72 0.13 -1.85 -2.60 132.00 136.12 3hsf h PRO 34 Ca -0.16 0.00 -0.60 0.00 -0.87 0.00 0.00 66.00 64.37 3hsf h PRO 34 Cb 1.11 0.00 -0.39 0.00 0.13 0.00 0.00 31.00 31.85 3hsf h PRO 34 CO 0.35 0.57 -0.90 -1.71 -0.23 0.00 0.00 178.00 176.08 3hsf n ASN 35 N -3.22 0.23 0.05 1.44 2.85 -1.26 -4.53 115.26 110.83 3hsf n ASN 35 Ca 0.01 -2.55 -0.05 0.00 -0.11 0.00 0.00 54.58 51.87 3hsf n ASN 35 Cb 0.78 -0.59 0.13 0.00 1.24 0.00 0.00 39.78 41.33 3hsf n ASN 35 CO 0.00 0.00 0.00 0.03 -2.11 0.00 0.00 177.26 175.18 3hsf h ARG 36 N 5.53 0.36 -0.71 1.20 2.47 -1.77 -2.29 114.38 119.16 3hsf h ARG 36 Ca 0.24 -0.21 -0.04 0.00 -1.26 0.00 0.00 59.98 58.71 3hsf h ARG 36 Cb 0.88 0.02 -0.03 0.00 -1.65 0.00 0.00 29.97 29.18 3hsf h ARG 36 CO 0.44 0.78 0.30 1.05 0.56 0.00 0.00 179.97 183.11 3hsf h GLU 37 N 0.29 1.06 0.00 0.04 4.11 -1.93 -2.62 114.58 115.53 3hsf h GLU 37 Ca 0.01 -0.18 -0.12 0.00 0.07 0.00 0.00 59.36 59.14 3hsf h GLU 37 Cb 0.99 -0.18 -0.02 0.00 0.50 0.00 0.00 28.75 30.04 3hsf h GLU 37 CO 0.08 0.86 -0.57 0.00 0.07 0.00 0.00 179.01 179.46 3hsf h ARG 38 N 1.02 0.00 0.58 1.06 -0.00 -1.95 -3.22 114.38 111.87 3hsf h ARG 38 Ca 0.24 0.00 -0.02 0.00 -0.50 0.00 0.00 59.98 59.70 3hsf h ARG 38 Cb 0.19 0.00 -0.01 0.00 0.00 0.00 0.00 29.97 30.15 3hsf h ARG 38 CO -0.02 0.57 -0.41 0.35 0.00 0.00 0.00 179.97 180.45 3hsf h PHE 39 N 0.00 -1.10 -0.04 3.04 3.57 -1.03 -1.76 116.94 119.63 3hsf h PHE 39 Ca -0.01 -0.01 0.02 0.00 3.53 0.00 0.00 57.97 61.51 3hsf h PHE 39 Cb 1.31 0.40 -0.03 0.00 2.79 0.00 0.00 35.95 40.43 3hsf h PHE 39 CO 0.00 -0.60 -0.10 0.28 -2.23 0.00 0.00 178.31 175.66 3hsf h VAL 40 N -0.96 0.74 -0.12 1.41 2.07 -1.63 0.59 116.25 118.34 3hsf h VAL 40 Ca -0.07 0.00 0.04 0.00 0.82 0.00 0.00 66.70 67.49 3hsf h VAL 40 Cb 0.80 0.74 -0.00 0.00 -1.52 0.00 0.00 31.29 31.30 3hsf h VAL 40 CO 0.04 0.00 0.23 1.56 0.02 0.00 0.00 177.57 179.42 3hsf h GLN 41 N -0.15 0.00 0.00 1.57 1.08 -1.54 -2.42 115.11 113.65 3hsf h GLN 41 Ca 0.05 0.00 -0.07 0.00 -1.45 0.00 0.00 58.65 57.18 3hsf h GLN 41 Cb 0.22 0.00 -0.16 0.00 -0.05 0.00 0.00 27.48 27.49 3hsf h GLN 41 CO -0.13 0.00 -0.66 0.39 -0.95 0.00 0.00 178.83 177.49 3hsf n GLU 42 N -3.40 0.43 0.00 1.46 1.02 -0.67 -4.89 120.64 114.58 3hsf n GLU 42 Ca 0.00 -1.99 0.00 0.00 -0.02 0.00 0.00 57.16 55.15 3hsf n GLU 42 Cb 0.33 -0.61 0.00 0.00 -0.02 0.00 0.00 31.44 31.14 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 -0.17 0.00 -0.09 2.62 0.31 0.20 -4.88 118.33 116.33 3hsf n VAL 43 Ca 0.08 0.00 -0.10 0.00 -0.01 0.00 0.00 64.34 64.31 3hsf n VAL 43 Cb 0.87 0.00 -0.02 0.00 -0.91 0.00 0.00 33.84 33.78 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 0.36 0.00 7.52 5.85 -1.45 -2.06 115.31 125.53 3hsf h LEU 44 Ca 0.00 -0.11 0.00 0.00 0.84 0.00 0.00 57.88 58.61 3hsf h LEU 44 Cb 0.00 -0.09 0.00 0.00 0.37 0.00 0.00 40.66 40.94 3hsf h LEU 44 CO 0.00 0.37 0.00 -0.81 -0.34 0.00 0.00 178.44 177.66 3hsf n PRO 45 N -4.81 0.25 -0.38 5.25 -0.04 -1.26 -2.57 135.00 131.45 3hsf n PRO 45 Ca -0.02 0.12 0.05 0.00 -0.04 0.00 0.00 63.50 63.60 3hsf n PRO 45 Cb 0.09 -1.50 0.20 0.00 -0.04 0.00 0.00 33.50 32.25 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 -1.30 2.67 0.00 0.54 3.00 -0.77 -4.34 118.16 117.96 3hsf n LYS 46 Ca 0.08 -1.60 0.00 0.00 -0.00 0.00 0.00 58.31 56.79 3hsf n LYS 46 Cb 0.15 -1.69 0.00 0.00 0.00 0.00 0.00 35.03 33.49 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 0.46 -0.29 -5.20 5.64 4.02 -1.06 -5.08 117.16 115.65 3hsf n TYR 47 Ca 0.14 0.00 -0.32 0.00 -0.01 0.00 0.00 57.90 57.72 3hsf n TYR 47 Cb 0.61 0.27 -0.16 0.00 -0.02 0.00 0.00 39.34 40.03 3hsf n TYR 47 CO 0.00 0.00 0.00 -0.06 -1.01 0.00 0.00 176.86 175.79 3hsf s PHE 48 N -1.53 2.49 0.00 -0.72 0.40 -1.06 -5.07 117.98 112.48 3hsf s PHE 48 Ca 0.00 -0.67 0.00 0.00 -0.60 0.00 0.00 56.93 55.66 3hsf s PHE 48 Cb 0.00 -1.62 0.00 0.00 0.51 0.00 0.00 43.02 41.91 3hsf s PHE 48 CO 0.00 -0.18 0.63 0.36 0.70 0.00 0.00 175.22 176.73 3hsf n LYS 49 N 2.93 0.00 -3.29 0.44 0.00 -1.26 -4.18 118.16 112.80 3hsf n LYS 49 Ca -0.17 0.14 -0.40 0.00 -0.00 0.00 0.00 58.31 57.87 3hsf n LYS 49 Cb 0.52 -1.13 -0.02 0.00 -0.00 0.00 0.00 35.03 34.40 3hsf n LYS 49 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.40 178.12 3hsf n HIS 50 N -0.92 3.75 -4.23 5.58 8.25 -1.26 -4.90 115.22 121.49 3hsf n HIS 50 Ca 0.00 -3.50 -0.24 0.00 -0.26 0.00 0.00 57.72 53.73 3hsf n HIS 50 Cb 0.00 -1.29 -0.08 0.00 1.12 0.00 0.00 29.99 29.75 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 -0.59 4.40 0.06 0.41 0.15 -1.26 -5.15 113.70 111.72 3hsf s SER 51 Ca 0.31 -0.90 0.01 0.00 0.70 0.00 0.00 55.95 56.07 3hsf s SER 51 Cb -0.01 -0.61 -0.03 0.00 -1.71 0.00 0.00 66.02 63.66 3hsf s SER 51 CO -0.01 -0.28 -0.06 0.20 1.20 0.00 0.00 173.24 174.29 3hsf s ASN 52 N -3.78 0.82 0.23 5.45 0.01 -1.26 -4.99 114.94 111.43 3hsf s ASN 52 Ca 0.36 -0.74 -0.07 0.00 -0.71 0.00 0.00 52.86 51.71 3hsf s ASN 52 Cb -0.01 0.08 0.39 0.00 0.41 0.00 0.00 41.25 42.13 3hsf s ASN 52 CO 0.21 -0.34 1.70 0.15 -1.51 0.00 0.00 177.10 177.31 3hsf h PHE 53 N 3.89 0.31 -0.88 2.20 3.57 -2.00 -0.71 116.94 123.31 3hsf h PHE 53 Ca -0.35 0.04 0.08 0.00 3.53 0.00 0.00 57.97 61.27 3hsf h PHE 53 Cb 1.18 -0.03 -0.07 0.00 2.79 0.00 0.00 35.95 39.82 3hsf h PHE 53 CO 0.62 -0.02 0.54 0.00 -2.23 0.00 0.00 178.31 177.21 3hsf h ALA 54 N 1.54 1.25 -0.56 2.41 0.00 -2.00 -1.40 119.26 120.51 3hsf h ALA 54 Ca 0.38 0.01 -0.05 0.00 0.00 0.00 0.00 54.91 55.24 3hsf h ALA 54 Cb 0.59 -0.20 -0.03 0.00 0.00 0.00 0.00 17.79 18.16 3hsf h ALA 54 CO -0.44 0.22 0.13 1.03 0.00 0.00 0.00 179.25 180.19 3hsf h SER 55 N 0.93 0.80 -0.50 0.00 0.87 -1.55 -2.48 113.55 111.62 3hsf h SER 55 Ca 0.41 -0.15 -0.11 0.00 -1.23 0.00 0.00 61.79 60.71 3hsf h SER 55 Cb 0.29 -0.21 -0.02 0.00 -0.44 0.00 0.00 62.40 62.02 3hsf h SER 55 CO -0.21 0.79 -0.12 0.15 -0.53 0.00 0.00 176.83 176.91 3hsf h PHE 56 N 0.83 1.08 -0.07 2.24 3.57 -0.90 -2.69 116.94 121.00 3hsf h PHE 56 Ca 0.18 -0.23 -0.06 0.00 3.53 0.00 0.00 57.97 61.39 3hsf h PHE 56 Cb 0.30 -0.26 -0.01 0.00 2.79 0.00 0.00 35.95 38.77 3hsf h PHE 56 CO 0.02 1.03 -0.22 0.28 -2.23 0.00 0.00 178.31 177.19 3hsf h VAL 57 N 0.82 1.19 -0.35 1.41 2.07 -1.14 -2.57 116.25 117.68 3hsf h VAL 57 Ca 0.13 -0.89 -0.15 0.00 0.82 0.00 0.00 66.70 66.61 3hsf h VAL 57 Cb 0.68 1.38 -0.01 0.00 -1.52 0.00 0.00 31.29 31.82 3hsf h VAL 57 CO 0.05 0.26 -0.35 0.03 0.02 0.00 0.00 177.57 177.59 3hsf h ARG 58 N 0.11 0.86 0.29 1.57 2.47 -1.19 -2.25 114.38 116.25 3hsf h ARG 58 Ca 0.02 -0.45 -0.01 0.00 -1.26 0.00 0.00 59.98 58.27 3hsf h ARG 58 Cb 0.45 0.02 0.00 0.00 -1.65 0.00 0.00 29.97 28.79 3hsf h ARG 58 CO 0.03 1.10 -0.14 1.96 0.56 0.00 0.00 179.97 183.48 3hsf h GLN 59 N 0.66 -0.38 -0.96 0.04 1.08 -1.15 -1.85 115.11 112.55 3hsf h GLN 59 Ca 0.06 0.03 0.00 0.00 -1.45 0.00 0.00 58.65 57.29 3hsf h GLN 59 Cb 0.94 0.09 -0.05 0.00 -0.05 0.00 0.00 27.48 28.40 3hsf h GLN 59 CO 0.09 -0.21 0.62 -0.07 -0.95 0.00 0.00 178.83 178.31 3hsf h LEU 60 N -0.46 1.12 -1.85 1.46 3.38 -1.53 -1.30 115.31 116.12 3hsf h LEU 60 Ca -0.04 -0.04 -0.03 0.00 0.09 0.00 0.00 57.88 57.86 3hsf h LEU 60 Cb 0.35 -0.28 -0.00 0.00 0.09 0.00 0.00 40.66 40.82 3hsf h LEU 60 CO 0.07 0.82 -0.14 -1.13 0.09 0.00 0.00 178.44 178.16 3hsf h ASN 61 N 1.30 0.00 1.79 -0.43 -0.73 -1.23 -1.80 115.58 114.49 3hsf h ASN 61 Ca 0.35 0.00 0.00 0.00 1.87 0.00 0.00 56.30 58.52 3hsf h ASN 61 Cb -0.12 0.00 0.00 0.00 0.27 0.00 0.00 38.32 38.47 3hsf h ASN 61 CO -0.07 0.14 -0.11 0.24 -0.37 0.00 0.00 177.43 177.25 3hsf h MET 62 N 0.00 0.00 -0.01 6.67 2.86 -0.38 -3.28 114.93 120.80 3hsf h MET 62 Ca -0.00 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.64 3hsf h MET 62 Cb 0.34 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.00 3hsf h MET 62 CO 0.02 0.00 -0.66 0.66 1.06 0.00 0.00 176.91 177.98 3hsf n TYR 63 N -2.91 0.00 0.00 -0.22 4.01 -0.75 -5.00 117.16 112.30 3hsf n TYR 63 Ca 0.04 0.00 0.00 0.00 -0.16 0.00 0.00 57.90 57.78 3hsf n TYR 63 Cb 0.51 0.00 0.00 0.00 -0.31 0.00 0.00 39.34 39.54 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 1.38 0.77 2.60 2.72 0.00 -0.78 -5.10 105.19 106.77 3hsf n GLY 64 Ca 0.06 -0.73 -0.25 0.00 0.00 0.00 0.00 46.02 45.09 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 -1.47 0.10 1.00 1.61 0.52 -0.94 -4.53 118.94 115.23 3hsf s TRP 65 Ca 0.00 -0.71 -0.17 0.00 0.02 0.00 0.00 56.10 55.24 3hsf s TRP 65 Cb 0.00 -0.76 0.23 0.00 -1.15 0.00 0.00 33.47 31.79 3hsf s TRP 65 CO 0.00 -0.86 1.35 -1.01 0.02 0.00 0.00 176.95 176.45 3hsf s HIS 66 N 2.11 1.24 -0.03 -1.98 3.76 -0.90 -4.35 115.29 115.14 3hsf s HIS 66 Ca 0.10 0.22 0.16 0.00 -0.15 0.00 0.00 55.06 55.38 3hsf s HIS 66 Cb -0.16 -4.26 0.28 0.00 1.11 0.00 0.00 32.58 29.55 3hsf s HIS 66 CO -0.33 -2.89 1.12 1.63 -0.85 0.00 0.00 174.74 173.42 3hsf n LYS 67 N -3.90 0.27 0.00 1.40 5.02 -1.26 -3.45 118.16 116.24 3hsf n LYS 67 Ca 0.17 -1.87 0.00 0.00 -2.02 0.00 0.00 58.31 54.59 3hsf n LYS 67 Cb 0.59 -0.44 0.00 0.00 -0.02 0.00 0.00 35.03 35.16 3hsf n LYS 67 CO 0.00 0.00 0.00 1.33 -0.52 0.00 0.00 177.40 178.21 3hsf n VAL 68 N 0.03 0.00 0.00 -0.18 0.24 -1.26 -4.58 118.33 112.57 3hsf n VAL 68 Ca 0.06 0.00 0.00 0.00 -2.04 0.00 0.00 64.34 62.36 3hsf n VAL 68 Cb 0.92 0.00 0.00 0.00 -1.47 0.00 0.00 33.84 33.29 3hsf n VAL 68 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 3hsf n GLN 69 N -0.07 0.00 -3.15 7.34 1.13 -1.26 -5.07 117.38 116.30 3hsf n GLN 69 Ca 0.00 0.00 0.05 0.00 -1.94 0.00 0.00 57.00 55.11 3hsf n GLN 69 Cb 0.00 -0.01 -0.01 0.00 0.11 0.00 0.00 30.24 30.33 3hsf n GLN 69 CO 0.00 0.00 0.00 0.34 -1.44 0.00 0.00 177.06 175.96 3hsf s ASP 70 N -4.85 -0.45 -0.37 1.08 2.15 -1.26 -4.91 116.67 108.05 3hsf s ASP 70 Ca 0.00 0.14 0.12 0.00 0.43 0.00 0.00 52.55 53.24 3hsf s ASP 70 Cb 0.00 1.32 0.44 0.00 -0.30 0.00 0.00 42.92 44.38 3hsf s ASP 70 CO 0.00 -0.08 1.02 0.55 -0.17 0.00 0.00 175.17 176.49 3hsf n VAL 71 N 5.27 1.61 0.05 1.11 3.14 -1.26 -4.76 118.33 123.48 3hsf n VAL 71 Ca 0.02 -3.88 0.00 0.00 -2.96 0.00 0.00 64.34 57.52 3hsf n VAL 71 Cb 0.56 -0.18 0.00 0.00 -1.06 0.00 0.00 33.84 33.16 3hsf n VAL 71 CO 0.00 0.00 0.00 0.29 -6.46 0.00 0.00 176.83 170.66 3hsf n LYS 72 N -0.26 0.00 -0.04 1.45 4.76 -1.26 -4.96 118.16 117.86 3hsf n LYS 72 Ca 0.22 0.00 -0.02 0.00 -2.87 0.00 0.00 58.31 55.65 3hsf n LYS 72 Cb 0.75 -0.28 -0.01 0.00 -1.84 0.00 0.00 35.03 33.66 3hsf n LYS 72 CO 0.00 0.00 0.00 1.03 -1.37 0.00 0.00 177.40 177.06 3hsf h SER 73 N 0.00 0.00 -1.06 4.39 0.87 -1.99 -3.50 113.55 112.26 3hsf h SER 73 Ca 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.56 3hsf h SER 73 Cb 0.00 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 61.96 3hsf h SER 73 CO 0.00 0.42 0.00 0.61 -0.53 0.00 0.00 176.83 177.33 3hsf n GLY 74 N 1.74 0.81 1.44 5.77 0.00 -1.26 -4.99 105.19 108.69 3hsf n GLY 74 Ca -0.03 -0.51 0.00 0.00 0.00 0.00 0.00 46.02 45.48 3hsf n GLY 74 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 3hsf n SER 75 N -0.53 0.00 -4.03 1.61 3.41 -1.26 -5.01 113.62 107.81 3hsf n SER 75 Ca 0.00 0.00 -0.40 0.00 -0.26 0.00 0.00 58.87 58.21 3hsf n SER 75 Cb 0.19 0.36 -0.02 0.00 -0.26 0.00 0.00 64.21 64.48 3hsf n SER 75 CO 0.00 0.00 0.00 0.23 -0.16 0.00 0.00 175.04 175.11 3hsf n MET 76 N -2.27 3.68 -1.83 4.33 2.81 -1.26 -5.04 117.12 117.54 3hsf n MET 76 Ca 0.00 -4.54 -0.30 0.00 -1.81 0.00 0.00 57.70 51.06 3hsf n MET 76 Cb 0.00 -2.47 0.17 0.00 -0.71 0.00 0.00 33.22 30.21 3hsf n MET 76 CO 0.00 0.00 0.00 -1.17 1.51 0.00 0.00 175.97 176.31 3hsf s LEU 77 N -2.15 2.45 -1.84 4.03 2.96 -1.26 -4.00 118.68 118.87 3hsf s LEU 77 Ca 0.32 0.45 0.00 0.00 -0.22 0.00 0.00 54.13 54.68 3hsf s LEU 77 Cb 0.00 -2.58 0.00 0.00 0.50 0.00 0.00 46.19 44.11 3hsf s LEU 77 CO 0.01 -2.66 0.00 -0.24 -1.32 0.00 0.00 176.35 172.13 3hsf n SER 78 N -3.75 -5.65 -3.62 3.68 2.88 -1.26 -4.95 113.62 100.95 3hsf n SER 78 Ca 0.13 0.13 -0.15 0.00 -1.33 0.00 0.00 58.87 57.65 3hsf n SER 78 Cb 0.60 -4.74 -0.07 0.00 -0.75 0.00 0.00 64.21 59.25 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 -2.30 -0.43 0.08 -3.46 0.01 -1.26 -5.18 114.94 102.41 3hsf s ASN 79 Ca 0.00 0.32 -0.03 0.00 -0.71 0.00 0.00 52.86 52.44 3hsf s ASN 79 Cb 0.00 0.45 -0.03 0.00 0.41 0.00 0.00 41.25 42.08 3hsf s ASN 79 CO 0.00 -0.60 0.06 0.54 -1.51 0.00 0.00 177.10 175.59 3hsf s ASN 80 N -1.52 0.33 0.00 -1.22 4.22 -1.26 -5.03 114.94 110.46 3hsf s ASN 80 Ca -0.10 -0.96 0.00 0.00 -2.14 0.00 0.00 52.86 49.67 3hsf s ASN 80 Cb -0.02 0.27 0.00 0.00 1.28 0.00 0.00 41.25 42.78 3hsf s ASN 80 CO 0.04 -0.68 0.00 0.47 -2.04 0.00 0.00 177.10 174.89 3hsf n ASP 81 N 0.00 0.00 -1.30 3.54 8.00 -1.26 -5.01 116.55 120.52 3hsf n ASP 81 Ca -0.12 0.00 0.00 0.00 0.71 0.00 0.00 54.79 55.38 3hsf n ASP 81 Cb 0.62 0.00 -0.01 0.00 -0.02 0.00 0.00 41.12 41.71 3hsf n ASP 81 CO 0.00 0.00 0.00 -0.24 -0.39 0.00 0.00 177.20 176.57 3hsf n SER 82 N -1.62 0.29 -4.07 -2.24 2.88 -1.26 -4.98 113.62 102.61 3hsf n SER 82 Ca 0.00 -1.99 -0.27 0.00 -1.33 0.00 0.00 58.87 55.28 3hsf n SER 82 Cb 0.00 -0.09 -0.17 0.00 -0.75 0.00 0.00 64.21 63.20 3hsf n SER 82 CO 0.00 0.00 0.00 -0.60 -1.23 0.00 0.00 175.04 173.21 3hsf s ARG 83 N 0.00 2.09 0.06 -1.46 3.52 -1.26 -3.62 118.95 118.29 3hsf s ARG 83 Ca 0.21 -0.54 0.06 0.00 -0.13 0.00 0.00 55.73 55.33 3hsf s ARG 83 Cb 0.25 -1.69 -0.03 0.00 -1.56 0.00 0.00 34.95 31.92 3hsf s ARG 83 CO -0.11 0.05 -0.17 -1.58 -0.81 0.00 0.00 175.30 172.68 3hsf s TRP 84 N 0.65 1.49 0.10 5.12 0.52 -0.98 -5.03 118.94 120.80 3hsf s TRP 84 Ca -0.14 -0.40 0.06 0.00 0.02 0.00 0.00 56.10 55.65 3hsf s TRP 84 Cb -0.16 -0.86 -0.03 0.00 -1.15 0.00 0.00 33.47 31.27 3hsf s TRP 84 CO 0.04 0.10 -0.17 -1.21 0.02 0.00 0.00 176.95 175.73 3hsf s GLU 85 N -1.47 0.99 -0.05 4.98 8.01 -1.26 -2.22 118.70 127.67 3hsf s GLU 85 Ca 0.03 -1.11 -0.04 0.00 0.01 0.00 0.00 54.97 53.87 3hsf s GLU 85 Cb -0.09 -1.06 0.02 0.00 -4.31 0.00 0.00 34.13 28.69 3hsf s GLU 85 CO 0.02 0.23 0.12 -0.06 0.01 0.00 0.00 175.26 175.58 3hsf s PHE 86 N -1.46 -0.13 0.23 1.61 0.40 -0.99 -4.23 117.98 113.41 3hsf s PHE 86 Ca 0.04 0.33 -0.01 0.00 -0.60 0.00 0.00 56.93 56.69 3hsf s PHE 86 Cb -0.09 0.02 -0.03 0.00 0.51 0.00 0.00 43.02 43.43 3hsf s PHE 86 CO 0.03 -0.08 0.20 -1.21 0.70 0.00 0.00 175.22 174.86 3hsf s GLU 87 N 0.27 1.33 -0.61 0.44 2.02 -1.22 -2.61 118.70 118.31 3hsf s GLU 87 Ca -0.02 -1.64 0.03 0.00 0.02 0.00 0.00 54.97 53.37 3hsf s GLU 87 Cb -0.03 0.30 0.37 0.00 0.10 0.00 0.00 34.13 34.88 3hsf s GLU 87 CO -0.01 -0.46 1.27 0.27 0.02 0.00 0.00 175.26 176.35 3hsf n ASN 88 N -0.47 5.36 -2.15 -0.19 0.23 -1.26 -2.13 115.26 114.65 3hsf n ASN 88 Ca 0.02 -3.72 0.00 0.00 -0.53 0.00 0.00 54.58 50.35 3hsf n ASN 88 Cb 0.65 -0.66 0.00 0.00 -2.08 0.00 0.00 39.78 37.69 3hsf n ASN 88 CO 0.00 0.00 0.00 1.21 -0.93 0.00 0.00 177.26 177.54 3hsf n GLU 89 N -0.36 -4.71 0.29 -3.83 2.13 -1.26 -4.87 120.64 108.03 3hsf n GLU 89 Ca 0.39 3.46 -0.17 0.00 0.66 0.00 0.00 57.16 61.50 3hsf n GLU 89 Cb 0.46 -4.19 -0.09 0.00 0.27 0.00 0.00 31.44 27.89 3hsf n GLU 89 CO 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 177.13 176.72 3hsf h ARG 90 N 3.81 -0.90 -6.92 5.31 3.08 -2.03 -3.41 114.38 113.33 3hsf h ARG 90 Ca 0.00 0.06 -0.46 0.00 0.07 0.00 0.00 59.98 59.65 3hsf h ARG 90 Cb 0.00 0.20 -0.02 0.00 0.08 0.00 0.00 29.97 30.23 3hsf h ARG 90 CO 0.00 -0.60 0.29 -1.58 -1.07 0.00 0.00 179.97 177.01 3hsf s HIS 91 N -5.95 3.46 -2.61 3.04 2.46 -1.26 -5.29 115.29 109.15 3hsf s HIS 91 Ca -0.18 1.59 0.27 0.00 0.47 0.00 0.00 55.06 57.22 3hsf s HIS 91 Cb 0.05 -2.81 0.86 0.00 -0.13 0.00 0.00 32.58 30.55 3hsf s HIS 91 CO 0.62 0.05 1.64 0.00 -2.47 0.00 0.00 174.74 174.58