#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 -1.81 0.00 1.85 -1.26 -5.14 116.66 110.30 3hsf n ARG 2 Ca 0.00 0.00 -0.32 0.00 -1.00 0.00 0.00 57.85 56.53 3hsf n ARG 2 Cb 0.00 0.00 0.03 0.00 -1.05 0.00 0.00 32.46 31.44 3hsf n ARG 2 CO 0.00 0.00 0.00 -1.25 -0.01 0.00 0.00 177.63 176.37 3hsf s PRO 3 N 0.00 3.10 0.45 2.89 0.04 -1.26 -4.94 135.00 135.28 3hsf s PRO 3 Ca 0.00 1.11 0.24 0.00 0.04 0.00 0.00 61.00 62.40 3hsf s PRO 3 Cb 0.00 -2.01 0.49 0.00 0.04 0.00 0.00 34.50 33.02 3hsf s PRO 3 CO 0.00 -0.98 1.66 0.00 0.04 0.00 0.00 177.00 177.72 3hsf h ALA 4 N -0.11 1.00 0.00 8.56 0.00 -2.01 -2.80 119.26 123.90 3hsf h ALA 4 Ca -0.45 -0.01 -0.09 0.00 0.00 0.00 0.00 54.91 54.36 3hsf h ALA 4 Cb 1.22 -0.00 0.01 0.00 0.00 0.00 0.00 17.79 19.01 3hsf h ALA 4 CO 0.57 0.01 -0.34 0.35 0.00 0.00 0.00 179.25 179.84 3hsf h PHE 5 N 0.00 0.34 -0.43 0.00 3.57 -1.97 -1.36 116.94 117.09 3hsf h PHE 5 Ca -0.00 -0.18 -0.13 0.00 3.53 0.00 0.00 57.97 61.19 3hsf h PHE 5 Cb 0.94 -0.04 -0.01 0.00 2.79 0.00 0.00 35.95 39.63 3hsf h PHE 5 CO 0.00 0.99 -0.23 0.28 -2.23 0.00 0.00 178.31 177.12 3hsf h VAL 6 N -0.41 1.27 -0.07 1.41 2.07 -1.97 -0.23 116.25 118.32 3hsf h VAL 6 Ca -0.04 -1.39 -0.06 0.00 0.82 0.00 0.00 66.70 66.03 3hsf h VAL 6 Cb 1.09 1.24 -0.01 0.00 -1.52 0.00 0.00 31.29 32.09 3hsf h VAL 6 CO 0.07 0.47 -0.23 0.78 0.02 0.00 0.00 177.57 178.68 3hsf h ASN 7 N 0.74 0.12 1.63 0.57 -0.26 -1.57 -1.41 115.58 115.40 3hsf h ASN 7 Ca 0.09 -0.03 -0.05 0.00 -0.56 0.00 0.00 56.30 55.76 3hsf h ASN 7 Cb 0.80 -0.03 -0.01 0.00 -1.06 0.00 0.00 38.32 38.03 3hsf h ASN 7 CO 0.07 0.36 -0.21 0.50 -1.06 0.00 0.00 177.43 177.08 3hsf h LYS 8 N 0.12 0.00 0.00 0.81 3.11 -0.84 -3.20 116.57 116.56 3hsf h LYS 8 Ca 0.02 0.00 -0.15 0.00 -2.81 0.00 0.00 60.65 57.72 3hsf h LYS 8 Cb 0.47 0.00 -0.02 0.00 -1.00 0.00 0.00 32.23 31.68 3hsf h LYS 8 CO 0.03 0.21 -0.69 1.25 -2.81 0.00 0.00 179.45 177.45 3hsf h LEU 9 N 0.00 0.00 -1.12 5.20 5.85 0.04 -3.00 115.31 122.28 3hsf h LEU 9 Ca -0.00 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.72 3hsf h LEU 9 Cb 1.08 0.00 0.00 0.00 0.37 0.00 0.00 40.66 42.11 3hsf h LEU 9 CO 0.03 0.69 0.00 -0.50 -0.34 0.00 0.00 178.44 178.32 3hsf h TRP 10 N 0.00 0.00 0.00 1.25 -0.00 -1.43 -2.44 115.95 113.33 3hsf h TRP 10 Ca -0.01 0.00 -0.11 0.00 -0.00 0.00 0.00 58.89 58.77 3hsf h TRP 10 Cb 1.53 0.00 -0.02 0.00 -0.00 0.00 0.00 29.16 30.67 3hsf h TRP 10 CO 0.00 0.00 -2.11 -1.13 -0.00 0.00 0.00 178.44 175.20 3hsf n SER 11 N -2.77 0.01 0.09 -3.49 3.41 -1.20 -3.86 113.62 105.80 3hsf n SER 11 Ca 0.01 0.00 -0.18 0.00 -0.26 0.00 0.00 58.87 58.45 3hsf n SER 11 Cb 0.29 1.68 -0.14 0.00 -0.26 0.00 0.00 64.21 65.78 3hsf n SER 11 CO 0.00 0.00 0.00 -0.03 -0.16 0.00 0.00 175.04 174.85 3hsf h MET 12 N 0.00 0.31 -0.22 4.33 4.05 -1.38 -3.26 114.93 118.76 3hsf h MET 12 Ca -0.17 -0.53 0.00 0.00 -0.28 0.00 0.00 59.70 58.73 3hsf h MET 12 Cb 1.38 0.20 0.00 0.00 -0.80 0.00 0.00 31.60 32.38 3hsf h MET 12 CO 0.01 1.22 0.00 0.28 0.23 0.00 0.00 176.91 178.65 3hsf n VAL 13 N -3.53 0.28 0.36 -5.77 0.31 -0.93 -4.09 118.33 104.96 3hsf n VAL 13 Ca -0.13 -0.37 0.05 0.00 -0.01 0.00 0.00 64.34 63.87 3hsf n VAL 13 Cb 1.05 0.31 0.22 0.00 -0.91 0.00 0.00 33.84 34.50 3hsf n VAL 13 CO 0.00 0.00 0.00 -0.46 -1.32 0.00 0.00 176.83 175.05 3hsf n ASN 14 N 0.35 0.00 -3.15 4.52 2.04 -1.23 -4.75 115.26 113.04 3hsf n ASN 14 Ca 0.15 0.43 -0.23 0.00 -0.44 0.00 0.00 54.58 54.49 3hsf n ASN 14 Cb 0.31 -0.46 0.03 0.00 -2.53 0.00 0.00 39.78 37.13 3hsf n ASN 14 CO 0.00 0.00 0.00 0.47 -0.44 0.00 0.00 177.26 177.29 3hsf n ASP 15 N -1.46 -5.61 -0.02 0.53 9.92 -1.26 -4.91 116.55 113.74 3hsf n ASP 15 Ca 0.03 -0.34 -0.02 0.00 -0.53 0.00 0.00 54.79 53.93 3hsf n ASP 15 Cb 0.11 -4.54 -0.01 0.00 -0.64 0.00 0.00 41.12 36.04 3hsf n ASP 15 CO 0.00 0.00 0.00 1.17 0.13 0.00 0.00 177.20 178.50 3hsf n LYS 16 N -4.05 0.16 0.01 -1.24 3.00 -1.26 -3.88 118.16 110.90 3hsf n LYS 16 Ca -0.08 0.28 -0.10 0.00 -0.00 0.00 0.00 58.31 58.41 3hsf n LYS 16 Cb 0.60 -1.01 -0.14 0.00 0.00 0.00 0.00 35.03 34.48 3hsf n LYS 16 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.40 178.06 3hsf h SER 17 N -0.33 0.09 -0.97 3.14 4.64 -1.93 -3.33 113.55 114.86 3hsf h SER 17 Ca 0.00 -0.14 -0.63 0.00 -0.47 0.00 0.00 61.79 60.55 3hsf h SER 17 Cb 0.20 -0.03 -0.30 0.00 -0.31 0.00 0.00 62.40 61.97 3hsf h SER 17 CO 0.00 1.12 0.72 0.59 -0.87 0.00 0.00 176.83 178.39 3hsf n ASN 18 N -3.21 6.70 -4.58 4.97 3.02 -1.26 -4.89 115.26 116.01 3hsf n ASN 18 Ca -0.13 -3.75 -0.35 0.00 -0.03 0.00 0.00 54.58 50.32 3hsf n ASN 18 Cb 1.02 -0.91 -0.04 0.00 -0.61 0.00 0.00 39.78 39.25 3hsf n ASN 18 CO 0.00 0.00 0.00 -0.70 -2.62 0.00 0.00 177.26 173.94 3hsf s GLU 19 N -3.71 3.14 0.00 3.52 2.12 -1.25 -2.60 118.70 119.92 3hsf s GLU 19 Ca 0.62 -1.53 0.00 0.00 0.36 0.00 0.00 54.97 54.42 3hsf s GLU 19 Cb 0.50 -5.37 0.00 0.00 0.26 0.00 0.00 34.13 29.51 3hsf s GLU 19 CO 0.02 -3.25 0.00 1.17 -0.54 0.00 0.00 175.26 172.66 3hsf n LYS 20 N 8.33 0.00 -0.10 4.30 3.00 -1.26 -5.00 118.16 127.44 3hsf n LYS 20 Ca 0.47 0.00 -0.23 0.00 -0.00 0.00 0.00 58.31 58.55 3hsf n LYS 20 Cb 0.46 0.00 -0.12 0.00 0.00 0.00 0.00 35.03 35.38 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 0.00 0.87 -4.21 5.64 3.72 -1.07 -4.81 117.46 117.59 3hsf n PHE 21 Ca 0.00 0.35 -0.24 0.00 -0.05 0.00 0.00 57.45 57.51 3hsf n PHE 21 Cb 0.00 -1.09 -0.07 0.00 -0.94 0.00 0.00 39.48 37.38 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 -2.41 3.82 -0.02 4.37 2.07 -1.23 -4.18 121.20 123.63 3hsf s ILE 22 Ca -0.30 -1.60 -0.29 0.00 -1.41 0.00 0.00 60.65 57.05 3hsf s ILE 22 Cb 0.07 -3.01 0.08 0.00 0.13 0.00 0.00 42.46 39.74 3hsf s ILE 22 CO 0.59 -0.28 0.73 -2.28 -1.91 0.00 0.00 174.94 171.80 3hsf s HIS 23 N -2.07 -0.56 0.39 3.50 5.65 -1.23 -4.79 115.29 116.19 3hsf s HIS 23 Ca 0.31 0.81 -0.17 0.00 0.25 0.00 0.00 55.06 56.25 3hsf s HIS 23 Cb -0.08 0.46 -0.09 0.00 -1.18 0.00 0.00 32.58 31.69 3hsf s HIS 23 CO 0.21 -0.61 0.85 -1.58 -0.65 0.00 0.00 174.74 172.96 3hsf s TRP 24 N -1.86 3.37 -0.05 3.88 0.52 -1.26 -2.46 118.94 121.07 3hsf s TRP 24 Ca -0.06 1.38 0.12 0.00 0.02 0.00 0.00 56.10 57.56 3hsf s TRP 24 Cb -0.00 -2.68 -0.23 0.00 -1.15 0.00 0.00 33.47 29.41 3hsf s TRP 24 CO 0.02 -0.06 0.63 0.45 0.02 0.00 0.00 176.95 178.01 3hsf n SER 25 N -0.71 0.87 -1.27 2.95 2.88 -0.59 -4.80 113.62 112.95 3hsf n SER 25 Ca 0.05 0.39 0.00 0.00 -1.33 0.00 0.00 58.87 57.98 3hsf n SER 25 Cb 0.54 -0.04 0.00 0.00 -0.75 0.00 0.00 64.21 63.96 3hsf n SER 25 CO 0.00 0.00 0.00 0.41 -1.23 0.00 0.00 175.04 174.22 3hsf n THR 26 N -3.04 -3.62 -3.13 2.46 -1.04 -1.26 -4.89 114.28 99.76 3hsf n THR 26 Ca -0.18 1.63 -0.05 0.00 -2.04 0.00 0.00 64.05 63.41 3hsf n THR 26 Cb 1.06 -2.38 0.02 0.00 -1.82 0.00 0.00 70.33 67.21 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 -1.50 -7.39 0.00 8.00 2.88 -1.26 -4.58 113.62 109.77 3hsf n SER 27 Ca 0.00 -0.29 0.00 0.00 -1.33 0.00 0.00 58.87 57.25 3hsf n SER 27 Cb 0.15 -5.24 0.00 0.00 -0.75 0.00 0.00 64.21 58.37 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 -1.59 0.69 3.57 0.46 0.00 -1.26 -4.90 105.19 102.16 3hsf n GLY 28 Ca -0.03 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.77 3hsf n GLY 28 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 3hsf n GLU 29 N 0.00 -7.21 -4.32 1.61 1.02 -1.26 -4.89 120.64 105.59 3hsf n GLU 29 Ca 0.00 0.81 -0.27 0.00 -0.02 0.00 0.00 57.16 57.68 3hsf n GLU 29 Cb 0.00 -5.82 -0.10 0.00 -0.02 0.00 0.00 31.44 25.50 3hsf n GLU 29 CO 0.00 0.00 0.00 0.45 1.18 0.00 0.00 177.13 178.76 3hsf s SER 30 N -3.73 4.09 -0.13 1.62 0.15 -1.26 -4.89 113.70 109.56 3hsf s SER 30 Ca 0.36 -0.65 -0.05 0.00 0.70 0.00 0.00 55.95 56.32 3hsf s SER 30 Cb -0.16 -0.63 -0.04 0.00 -1.71 0.00 0.00 66.02 63.48 3hsf s SER 30 CO 0.74 0.10 0.04 -0.63 1.20 0.00 0.00 173.24 174.69 3hsf s ILE 31 N -1.74 4.63 -0.20 6.45 1.01 -0.96 -1.54 121.20 128.84 3hsf s ILE 31 Ca 0.24 -0.11 -0.02 0.00 0.00 0.00 0.00 60.65 60.76 3hsf s ILE 31 Cb -0.08 -3.01 -0.00 0.00 0.01 0.00 0.00 42.46 39.37 3hsf s ILE 31 CO 0.14 0.55 -0.09 -0.69 0.00 0.00 0.00 174.94 174.86 3hsf s VAL 32 N -0.42 3.04 -0.49 2.92 1.01 -1.03 -1.57 120.40 123.86 3hsf s VAL 32 Ca 0.09 -0.61 -0.08 0.00 0.00 0.00 0.00 61.98 61.38 3hsf s VAL 32 Cb -0.12 -2.36 0.13 0.00 0.00 0.00 0.00 36.38 34.03 3hsf s VAL 32 CO 0.02 0.46 0.35 -0.69 0.00 0.00 0.00 175.10 175.24 3hsf s VAL 33 N 1.36 4.05 0.11 2.92 1.01 -1.05 -3.48 120.40 125.32 3hsf s VAL 33 Ca 0.04 -2.00 -0.05 0.00 0.00 0.00 0.00 61.98 59.98 3hsf s VAL 33 Cb -0.14 -3.67 -0.21 0.00 0.00 0.00 0.00 36.38 32.36 3hsf s VAL 33 CO -0.05 -0.78 1.26 1.55 0.00 0.00 0.00 175.10 177.07 3hsf h PRO 34 N 8.20 0.41 -2.57 2.72 0.13 -1.74 -2.93 132.00 136.21 3hsf h PRO 34 Ca -0.16 -0.49 -0.60 0.00 -0.87 0.00 0.00 66.00 63.88 3hsf h PRO 34 Cb 1.05 0.15 -0.41 0.00 0.13 0.00 0.00 31.00 31.92 3hsf h PRO 34 CO 0.81 1.15 -0.67 0.09 -0.23 0.00 0.00 178.00 179.16 3hsf n ASN 35 N -3.71 2.71 0.23 1.44 4.13 -1.26 -4.48 115.26 114.31 3hsf n ASN 35 Ca -0.08 -3.17 0.07 0.00 1.68 0.00 0.00 54.58 53.08 3hsf n ASN 35 Cb 0.88 -0.69 0.55 0.00 -1.54 0.00 0.00 39.78 38.98 3hsf n ASN 35 CO 0.00 0.00 0.00 0.08 0.28 0.00 0.00 177.26 177.62 3hsf h ARG 36 N 4.82 0.00 0.12 3.52 -0.00 -1.84 -2.34 114.38 118.65 3hsf h ARG 36 Ca 0.17 0.00 -0.01 0.00 -0.00 0.00 0.00 59.98 60.15 3hsf h ARG 36 Cb 0.74 0.00 0.00 0.00 -0.00 0.00 0.00 29.97 30.71 3hsf h ARG 36 CO 0.71 0.21 -0.06 1.49 -0.00 0.00 0.00 179.97 182.32 3hsf h GLU 37 N 0.00 -0.16 0.00 0.08 4.81 -1.92 -2.74 114.58 114.65 3hsf h GLU 37 Ca -0.00 0.01 -0.03 0.00 -0.13 0.00 0.00 59.36 59.21 3hsf h GLU 37 Cb 0.44 0.04 -0.00 0.00 0.63 0.00 0.00 28.75 29.85 3hsf h GLU 37 CO 0.03 -0.11 -0.12 0.00 -0.73 0.00 0.00 179.01 178.08 3hsf h ARG 38 N -0.16 0.00 0.38 1.92 -0.00 -1.98 -3.07 114.38 111.46 3hsf h ARG 38 Ca -0.02 0.00 -0.01 0.00 -0.50 0.00 0.00 59.98 59.45 3hsf h ARG 38 Cb 0.13 0.00 -0.02 0.00 0.00 0.00 0.00 29.97 30.08 3hsf h ARG 38 CO 0.02 0.12 -0.42 0.35 0.00 0.00 0.00 179.97 180.04 3hsf h PHE 39 N 0.00 -1.16 0.15 3.04 3.57 -1.29 -0.62 116.94 120.63 3hsf h PHE 39 Ca -0.00 0.01 0.00 0.00 3.53 0.00 0.00 57.97 61.51 3hsf h PHE 39 Cb 0.26 0.46 -0.01 0.00 2.79 0.00 0.00 35.95 39.44 3hsf h PHE 39 CO 0.00 -0.54 -0.15 0.28 -2.23 0.00 0.00 178.31 175.66 3hsf h VAL 40 N -0.80 0.66 0.00 1.41 2.07 -1.43 0.61 116.25 118.76 3hsf h VAL 40 Ca -0.05 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.47 3hsf h VAL 40 Cb 0.70 0.66 0.00 0.00 -1.52 0.00 0.00 31.29 31.13 3hsf h VAL 40 CO -0.07 0.00 0.06 1.56 0.02 0.00 0.00 177.57 179.14 3hsf h GLN 41 N -0.33 0.00 0.00 1.57 1.08 -1.45 -2.49 115.11 113.49 3hsf h GLN 41 Ca 0.01 0.00 -0.05 0.00 -1.45 0.00 0.00 58.65 57.16 3hsf h GLN 41 Cb 0.32 0.00 -0.11 0.00 -0.05 0.00 0.00 27.48 27.64 3hsf h GLN 41 CO -0.04 0.00 -0.60 0.39 -0.95 0.00 0.00 178.83 177.63 3hsf n GLU 42 N -2.50 0.19 0.00 1.46 1.02 -0.25 -4.91 120.64 115.66 3hsf n GLU 42 Ca -0.02 -1.52 0.00 0.00 -0.02 0.00 0.00 57.16 55.60 3hsf n GLU 42 Cb 0.11 -0.51 0.00 0.00 -0.02 0.00 0.00 31.44 31.02 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 -0.05 0.00 0.06 2.62 0.31 0.21 -4.83 118.33 116.64 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 0.82 0.00 -0.08 0.00 -0.91 0.00 0.00 33.84 33.67 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 -0.06 -0.18 7.52 5.85 -1.45 -2.32 115.31 124.68 3hsf h LEU 44 Ca 0.00 -0.06 0.00 0.00 0.84 0.00 0.00 57.88 58.66 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 0.02 0.00 -0.81 -0.34 0.00 0.00 178.44 177.31 3hsf n PRO 45 N -5.09 0.09 0.00 5.25 -0.04 -1.26 -2.43 135.00 131.52 3hsf n PRO 45 Ca -0.08 0.23 0.15 0.00 -0.04 0.00 0.00 63.50 63.77 3hsf n PRO 45 Cb 0.09 -1.64 0.73 0.00 -0.04 0.00 0.00 33.50 32.64 3hsf n PRO 45 CO 0.00 0.00 0.00 1.63 -0.04 0.00 0.00 175.50 177.09 3hsf n LYS 46 N -1.79 1.32 0.00 0.54 5.02 -0.88 -4.31 118.16 118.07 3hsf n LYS 46 Ca 0.04 -0.49 0.00 0.00 -2.02 0.00 0.00 58.31 55.85 3hsf n LYS 46 Cb 0.26 -1.49 0.00 0.00 -0.02 0.00 0.00 35.03 33.78 3hsf n LYS 46 CO 0.00 0.00 0.00 0.66 -0.52 0.00 0.00 177.40 177.54 3hsf n TYR 47 N -0.41 0.00 0.00 2.13 4.02 -1.11 -5.04 117.16 116.74 3hsf n TYR 47 Ca 0.21 0.00 0.00 0.00 -0.01 0.00 0.00 57.90 58.10 3hsf n TYR 47 Cb 0.24 0.06 0.00 0.00 -0.02 0.00 0.00 39.34 39.62 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 -2.23 0.00 0.00 -0.72 3.72 -1.02 -5.10 117.46 112.11 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 0.27 0.00 0.00 0.00 -0.94 0.00 0.00 39.48 38.81 3hsf n PHE 48 CO 0.00 0.00 0.00 0.36 -0.05 0.00 0.00 176.76 177.07 3hsf n LYS 49 N 0.00 0.00 -1.10 -1.08 2.85 -1.26 -4.97 118.16 112.60 3hsf n LYS 49 Ca 0.00 0.00 0.04 0.00 -1.05 0.00 0.00 58.31 57.30 3hsf n LYS 49 Cb 0.00 0.00 0.04 0.00 -0.65 0.00 0.00 35.03 34.42 3hsf n LYS 49 CO 0.00 0.00 0.00 0.72 -0.05 0.00 0.00 177.40 178.07 3hsf n HIS 50 N 0.00 0.00 -2.50 5.58 8.25 -1.26 -4.90 115.22 120.39 3hsf n HIS 50 Ca 0.00 -0.52 -0.24 0.00 -0.26 0.00 0.00 57.72 56.70 3hsf n HIS 50 Cb 0.00 -0.14 0.11 0.00 1.12 0.00 0.00 29.99 31.08 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 -1.95 4.32 0.23 0.41 0.15 -1.26 -5.12 113.70 110.48 3hsf s SER 51 Ca 0.26 -0.22 0.01 0.00 0.70 0.00 0.00 55.95 56.70 3hsf s SER 51 Cb 0.29 -0.18 -0.05 0.00 -1.71 0.00 0.00 66.02 64.37 3hsf s SER 51 CO -0.11 -1.88 0.09 0.20 1.20 0.00 0.00 173.24 172.74 3hsf s ASN 52 N -4.71 0.91 0.37 5.45 -0.87 -1.26 -4.90 114.94 109.93 3hsf s ASN 52 Ca 0.66 -1.35 0.07 0.00 -1.57 0.00 0.00 52.86 50.67 3hsf s ASN 52 Cb -0.06 0.21 0.79 0.00 -0.02 0.00 0.00 41.25 42.17 3hsf s ASN 52 CO 0.45 -0.74 1.94 2.19 -2.57 0.00 0.00 177.10 178.37 3hsf h PHE 53 N 2.49 0.74 -0.93 2.20 -5.15 -1.99 -1.18 116.94 113.12 3hsf h PHE 53 Ca -0.37 0.02 -0.01 0.00 -0.20 0.00 0.00 57.97 57.41 3hsf h PHE 53 Cb 1.24 -0.24 -0.04 0.00 0.22 0.00 0.00 35.95 37.13 3hsf h PHE 53 CO 0.44 0.37 0.55 0.00 -2.00 0.00 0.00 178.31 177.67 3hsf h ALA 54 N 1.61 1.23 -0.41 12.09 0.00 -2.00 -2.11 119.26 129.67 3hsf h ALA 54 Ca 0.33 -0.10 -0.11 0.00 0.00 0.00 0.00 54.91 55.03 3hsf h ALA 54 Cb 0.37 -0.37 -0.02 0.00 0.00 0.00 0.00 17.79 17.77 3hsf h ALA 54 CO -0.12 0.65 -0.18 0.77 0.00 0.00 0.00 179.25 180.38 3hsf h SER 55 N 1.28 0.79 -0.80 0.00 0.02 -1.63 -2.66 113.55 110.56 3hsf h SER 55 Ca 0.33 -0.27 0.01 0.00 -0.84 0.00 0.00 61.79 61.03 3hsf h SER 55 Cb -0.05 -0.22 -0.04 0.00 0.14 0.00 0.00 62.40 62.23 3hsf h SER 55 CO -0.06 0.97 0.53 0.15 -1.14 0.00 0.00 176.83 177.27 3hsf h PHE 56 N 0.70 1.00 -0.42 3.45 3.04 -1.00 -2.18 116.94 121.52 3hsf h PHE 56 Ca 0.10 0.02 -0.09 0.00 3.98 0.00 0.00 57.97 61.99 3hsf h PHE 56 Cb 0.68 -0.34 -0.02 0.00 2.56 0.00 0.00 35.95 38.84 3hsf h PHE 56 CO 0.04 0.62 -0.11 0.28 -2.02 0.00 0.00 178.31 177.12 3hsf h VAL 57 N 1.07 1.25 -0.08 1.41 2.07 -1.25 -2.81 116.25 117.91 3hsf h VAL 57 Ca 0.30 -1.15 -0.00 0.00 0.82 0.00 0.00 66.70 66.67 3hsf h VAL 57 Cb -0.11 1.05 -0.00 0.00 -1.52 0.00 0.00 31.29 30.70 3hsf h VAL 57 CO -0.07 0.39 0.04 -0.09 0.02 0.00 0.00 177.57 177.87 3hsf h ARG 58 N 0.68 0.11 -0.36 1.57 9.65 -1.06 -2.56 114.38 122.41 3hsf h ARG 58 Ca 0.12 -0.01 0.02 0.00 -1.10 0.00 0.00 59.98 59.01 3hsf h ARG 58 Cb 0.57 -0.02 -0.03 0.00 -1.39 0.00 0.00 29.97 29.10 3hsf h ARG 58 CO 0.04 0.15 0.19 1.96 2.80 0.00 0.00 179.97 185.10 3hsf h GLN 59 N 0.04 0.37 -0.95 0.20 7.50 -1.37 -2.24 115.11 118.66 3hsf h GLN 59 Ca 0.03 -0.02 0.10 0.00 0.50 0.00 0.00 58.65 59.25 3hsf h GLN 59 Cb 0.07 -0.08 -0.08 0.00 0.05 0.00 0.00 27.48 27.44 3hsf h GLN 59 CO -0.00 0.24 0.59 -0.07 -1.50 0.00 0.00 178.83 178.09 3hsf h LEU 60 N 0.38 0.89 -1.13 1.46 3.38 -1.36 -0.54 115.31 118.39 3hsf h LEU 60 Ca 0.15 0.04 -0.08 0.00 0.09 0.00 0.00 57.88 58.08 3hsf h LEU 60 Cb 0.05 -0.14 -0.01 0.00 0.09 0.00 0.00 40.66 40.64 3hsf h LEU 60 CO -0.10 0.51 -0.39 0.78 0.09 0.00 0.00 178.44 179.34 3hsf h ASN 61 N 0.99 0.00 -0.22 -0.43 2.35 -1.03 -1.87 115.58 115.38 3hsf h ASN 61 Ca 0.45 0.00 0.00 0.00 -0.55 0.00 0.00 56.30 56.20 3hsf h ASN 61 Cb 0.36 0.00 0.00 0.00 0.05 0.00 0.00 38.32 38.73 3hsf h ASN 61 CO -0.23 0.39 0.00 0.23 -1.65 0.00 0.00 177.43 176.16 3hsf n MET 62 N -3.77 1.54 0.00 0.81 2.81 -0.23 -3.83 117.12 114.44 3hsf n MET 62 Ca -0.01 -0.83 0.00 0.00 -1.81 0.00 0.00 57.70 55.05 3hsf n MET 62 Cb 0.46 -1.21 0.00 0.00 -0.71 0.00 0.00 33.22 31.77 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 0.16 0.00 0.00 2.03 4.01 -1.04 -5.01 117.16 117.31 3hsf n TYR 63 Ca 0.09 0.00 0.00 0.00 -0.16 0.00 0.00 57.90 57.83 3hsf n TYR 63 Cb 0.20 0.00 0.00 0.00 -0.31 0.00 0.00 39.34 39.23 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 0.77 1.20 3.71 2.72 0.00 -1.19 -5.12 105.19 107.29 3hsf n GLY 64 Ca 0.00 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.70 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 -0.27 1.95 -0.38 1.61 0.52 -0.73 -4.67 118.94 116.96 3hsf s TRP 65 Ca 0.00 1.70 0.02 0.00 0.02 0.00 0.00 56.10 57.83 3hsf s TRP 65 Cb 0.00 -3.31 0.15 0.00 -1.15 0.00 0.00 33.47 29.17 3hsf s TRP 65 CO 0.00 -2.52 0.26 -1.01 0.02 0.00 0.00 176.95 173.70 3hsf s HIS 66 N -2.55 0.88 -0.14 -1.98 3.76 -0.97 -4.06 115.29 110.22 3hsf s HIS 66 Ca 0.67 -1.92 -0.29 0.00 -0.15 0.00 0.00 55.06 53.38 3hsf s HIS 66 Cb -0.23 -0.92 -0.06 0.00 1.11 0.00 0.00 32.58 32.48 3hsf s HIS 66 CO 0.54 -0.83 2.06 0.15 -0.85 0.00 0.00 174.74 175.82 3hsf s LYS 67 N 0.64 3.52 0.58 1.40 1.02 -1.26 -4.47 119.74 121.17 3hsf s LYS 67 Ca 0.24 2.15 -0.17 0.00 0.02 0.00 0.00 55.97 58.21 3hsf s LYS 67 Cb -0.12 -4.27 -0.04 0.00 -0.52 0.00 0.00 37.83 32.89 3hsf s LYS 67 CO -0.08 -1.66 1.09 0.08 -0.92 0.00 0.00 175.35 173.87 3hsf s VAL 68 N 6.75 3.42 0.03 3.17 1.01 -1.26 -4.98 120.40 128.54 3hsf s VAL 68 Ca 0.93 0.76 -0.25 0.00 0.00 0.00 0.00 61.98 63.42 3hsf s VAL 68 Cb -0.35 -3.27 -0.14 0.00 0.00 0.00 0.00 36.38 32.62 3hsf s VAL 68 CO 0.36 -0.31 1.23 1.56 0.00 0.00 0.00 175.10 177.94 3hsf h GLN 69 N 0.71 -0.86 -5.39 2.72 4.20 -1.98 -3.49 115.11 111.03 3hsf h GLN 69 Ca -0.48 0.06 -0.03 0.00 0.06 0.00 0.00 58.65 58.25 3hsf h GLN 69 Cb 1.24 0.20 0.00 0.00 0.30 0.00 0.00 27.48 29.22 3hsf h GLN 69 CO 0.56 -0.57 -0.58 -0.25 -0.67 0.00 0.00 178.83 177.32 3hsf n ASP 70 N -4.69 -7.76 -3.19 1.46 8.00 -1.26 -5.05 116.55 104.05 3hsf n ASP 70 Ca -0.11 0.51 0.04 0.00 0.71 0.00 0.00 54.79 55.95 3hsf n ASP 70 Cb 0.35 -5.08 -0.03 0.00 -0.02 0.00 0.00 41.12 36.34 3hsf n ASP 70 CO 0.00 0.00 0.00 0.54 -0.39 0.00 0.00 177.20 177.35 3hsf s VAL 71 N -2.47 -0.18 0.17 2.53 0.11 -1.26 -5.07 120.40 114.23 3hsf s VAL 71 Ca 0.25 0.00 0.00 0.00 -2.93 0.00 0.00 61.98 59.30 3hsf s VAL 71 Cb -0.06 -1.00 0.00 0.00 -1.53 0.00 0.00 36.38 33.79 3hsf s VAL 71 CO 0.78 0.00 0.00 1.17 -3.33 0.00 0.00 175.10 173.72 3hsf n LYS 72 N 5.08 0.00 0.02 1.54 3.00 -1.26 -5.02 118.16 121.52 3hsf n LYS 72 Ca -0.08 0.00 -0.01 0.00 -0.00 0.00 0.00 58.31 58.22 3hsf n LYS 72 Cb 0.55 0.00 -0.01 0.00 0.00 0.00 0.00 35.03 35.57 3hsf n LYS 72 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 177.40 178.43 3hsf h SER 73 N 0.00 -0.07 0.00 3.14 0.87 -1.98 -3.49 113.55 112.01 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 0.02 0.00 0.00 -0.44 0.00 0.00 62.40 61.98 3hsf h SER 73 CO 0.00 0.08 0.00 0.61 -0.53 0.00 0.00 176.83 176.99 3hsf n GLY 74 N 1.32 4.10 0.00 5.77 0.00 -1.26 -5.06 105.19 110.05 3hsf n GLY 74 Ca -0.01 -0.64 0.00 0.00 0.00 0.00 0.00 46.02 45.37 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 0.00 0.00 -2.41 1.61 3.41 -1.26 -4.70 113.62 110.27 3hsf n SER 75 Ca 0.00 0.00 -0.01 0.00 -0.26 0.00 0.00 58.87 58.60 3hsf n SER 75 Cb 0.00 0.00 -0.01 0.00 -0.26 0.00 0.00 64.21 63.94 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 0.00 -5.16 -0.18 4.33 2.00 -1.26 -3.07 117.12 113.79 3hsf n MET 76 Ca 0.00 3.75 -0.01 0.00 0.00 0.00 0.00 57.70 61.44 3hsf n MET 76 Cb 0.00 -4.83 0.09 0.00 0.00 0.00 0.00 33.22 28.48 3hsf n MET 76 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 175.97 177.22 3hsf h LEU 77 N 4.30 0.13 -1.06 4.03 6.46 -1.97 0.68 115.31 127.87 3hsf h LEU 77 Ca -0.10 0.08 -0.09 0.00 -0.12 0.00 0.00 57.88 57.65 3hsf h LEU 77 Cb 0.23 0.08 -0.01 0.00 -0.73 0.00 0.00 40.66 40.22 3hsf h LEU 77 CO 0.00 0.09 -0.45 -1.28 -0.62 0.00 0.00 178.44 176.18 3hsf h SER 78 N 0.33 0.00 -0.83 1.25 0.87 -2.01 -3.03 113.55 110.13 3hsf h SER 78 Ca 0.27 0.00 -0.58 0.00 -1.23 0.00 0.00 61.79 60.25 3hsf h SER 78 Cb 0.34 0.00 -0.36 0.00 -0.44 0.00 0.00 62.40 61.94 3hsf h SER 78 CO -0.31 0.45 -0.13 -3.20 -0.53 0.00 0.00 176.83 173.12 3hsf n ASN 79 N -3.89 5.86 -2.35 6.23 2.85 0.01 -4.85 115.26 119.13 3hsf n ASN 79 Ca -0.01 -3.77 0.00 0.00 -0.11 0.00 0.00 54.58 50.69 3hsf n ASN 79 Cb 0.49 -0.60 0.00 0.00 1.24 0.00 0.00 39.78 40.91 3hsf n ASN 79 CO 0.00 0.00 0.00 -0.46 -2.11 0.00 0.00 177.26 174.69 3hsf n ASN 80 N -0.81 -0.42 -2.36 1.20 0.23 0.22 -4.57 115.26 108.74 3hsf n ASN 80 Ca 0.51 -0.68 -0.33 0.00 -0.53 0.00 0.00 54.58 53.55 3hsf n ASN 80 Cb 0.86 0.00 0.07 0.00 -2.08 0.00 0.00 39.78 38.62 3hsf n ASN 80 CO 0.00 0.00 0.00 -0.67 -0.93 0.00 0.00 177.26 175.66 3hsf n ASP 81 N -2.66 7.50 -0.87 0.53 2.03 -1.26 -4.20 116.55 117.62 3hsf n ASP 81 Ca 0.00 -3.69 -0.05 0.00 0.52 0.00 0.00 54.79 51.57 3hsf n ASP 81 Cb 0.00 -1.01 -0.05 0.00 -0.72 0.00 0.00 41.12 39.34 3hsf n ASP 81 CO 0.00 0.00 0.00 -0.24 -1.92 0.00 0.00 177.20 175.04 3hsf n SER 82 N -0.66 -0.74 -3.25 1.67 2.88 -1.26 -4.94 113.62 107.32 3hsf n SER 82 Ca 0.57 -1.71 -0.25 0.00 -1.33 0.00 0.00 58.87 56.15 3hsf n SER 82 Cb 0.59 0.22 -0.07 0.00 -0.75 0.00 0.00 64.21 64.20 3hsf n SER 82 CO 0.00 0.00 0.00 0.54 -1.23 0.00 0.00 175.04 174.35 3hsf n ARG 83 N 0.00 1.18 -2.61 -1.46 5.12 -1.26 -4.26 116.66 113.38 3hsf n ARG 83 Ca -0.21 -3.60 -0.43 0.00 -1.93 0.00 0.00 57.85 51.68 3hsf n ARG 83 Cb 0.64 -1.48 -0.02 0.00 -1.16 0.00 0.00 32.46 30.43 3hsf n ARG 83 CO 0.00 0.00 0.00 -1.58 -1.93 0.00 0.00 177.63 174.12 3hsf s TRP 84 N -1.52 2.92 -0.00 -1.55 0.52 -1.11 -4.92 118.94 113.29 3hsf s TRP 84 Ca 0.36 0.88 -0.17 0.00 0.02 0.00 0.00 56.10 57.19 3hsf s TRP 84 Cb 0.16 -4.19 -0.06 0.00 -1.15 0.00 0.00 33.47 28.24 3hsf s TRP 84 CO -0.08 -1.11 0.48 -2.00 0.02 0.00 0.00 176.95 174.26 3hsf s GLU 85 N 4.19 4.11 -0.76 4.98 2.12 -1.26 -2.53 118.70 129.55 3hsf s GLU 85 Ca 0.47 0.53 0.03 0.00 0.36 0.00 0.00 54.97 56.37 3hsf s GLU 85 Cb -0.09 -3.28 0.19 0.00 0.26 0.00 0.00 34.13 31.22 3hsf s GLU 85 CO 0.26 0.55 0.61 1.19 -0.54 0.00 0.00 175.26 177.33 3hsf n PHE 86 N 2.22 3.54 -3.46 5.30 3.01 -0.61 -4.49 117.46 122.97 3hsf n PHE 86 Ca -0.11 -4.23 -0.21 0.00 1.01 0.00 0.00 57.45 53.91 3hsf n PHE 86 Cb 0.52 -0.76 0.03 0.00 -0.01 0.00 0.00 39.48 39.26 3hsf n PHE 86 CO 0.00 0.00 0.00 0.39 1.01 0.00 0.00 176.76 178.16 3hsf n GLU 87 N 1.91 0.70 -4.48 -1.08 1.02 -1.26 -2.28 120.64 115.18 3hsf n GLU 87 Ca 0.21 -2.96 -0.31 0.00 -0.02 0.00 0.00 57.16 54.09 3hsf n GLU 87 Cb 0.36 0.07 -0.06 0.00 -0.02 0.00 0.00 31.44 31.79 3hsf n GLU 87 CO 0.00 0.00 0.00 -0.80 1.18 0.00 0.00 177.13 177.51 3hsf s ASN 88 N -4.07 4.28 0.00 1.62 -0.87 -1.26 -2.30 114.94 112.34 3hsf s ASN 88 Ca 0.41 -1.51 -0.00 0.00 -1.57 0.00 0.00 52.86 50.19 3hsf s ASN 88 Cb -0.03 0.43 -0.00 0.00 -0.02 0.00 0.00 41.25 41.62 3hsf s ASN 88 CO 0.26 -0.90 -0.00 -0.62 -2.57 0.00 0.00 177.10 173.27 3hsf n GLU 89 N -1.40 0.00 -3.61 -0.60 -0.58 -1.26 -4.89 120.64 108.30 3hsf n GLU 89 Ca -0.13 0.00 0.01 0.00 -0.42 0.00 0.00 57.16 56.62 3hsf n GLU 89 Cb 0.66 -0.09 -0.06 0.00 -0.57 0.00 0.00 31.44 31.38 3hsf n GLU 89 CO 0.00 0.00 0.00 0.50 -0.48 0.00 0.00 177.13 177.15 3hsf s ARG 90 N -1.07 0.17 -0.29 3.49 3.52 -1.26 -5.14 118.95 118.38 3hsf s ARG 90 Ca -0.00 0.31 -0.04 0.00 -0.13 0.00 0.00 55.73 55.87 3hsf s ARG 90 Cb 0.00 0.05 0.03 0.00 -1.56 0.00 0.00 34.95 33.47 3hsf s ARG 90 CO 0.00 -0.04 0.02 -1.01 -0.81 0.00 0.00 175.30 173.47 3hsf s HIS 91 N 1.26 3.17 0.00 5.12 3.76 -1.26 -5.19 115.29 122.15 3hsf s HIS 91 Ca -0.08 -1.46 0.00 0.00 -0.15 0.00 0.00 55.06 53.37 3hsf s HIS 91 Cb -0.03 -2.16 0.00 0.00 1.11 0.00 0.00 32.58 31.50 3hsf s HIS 91 CO -0.12 -0.71 0.00 0.00 -0.85 0.00 0.00 174.74 173.06