#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 0.53 -2.18 0.00 1.85 -1.26 -5.12 116.66 110.48 3hsf n ARG 2 Ca 0.00 -1.41 -0.27 0.00 -1.00 0.00 0.00 57.85 55.18 3hsf n ARG 2 Cb 0.00 -1.02 0.11 0.00 -1.05 0.00 0.00 32.46 30.50 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 0.56 1.63 0.40 2.89 0.04 -1.26 -4.93 135.00 134.33 3hsf s PRO 3 Ca 0.30 -0.45 0.17 0.00 0.04 0.00 0.00 61.00 61.06 3hsf s PRO 3 Cb 0.19 -2.09 0.84 0.00 0.04 0.00 0.00 34.50 33.48 3hsf s PRO 3 CO -0.17 -1.64 1.84 0.00 0.04 0.00 0.00 177.00 177.07 3hsf h ALA 4 N -0.91 1.25 -0.23 8.56 0.00 -2.01 -2.49 119.26 123.42 3hsf h ALA 4 Ca -0.43 -0.30 -0.08 0.00 0.00 0.00 0.00 54.91 54.10 3hsf h ALA 4 Cb 1.28 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 19.02 3hsf h ALA 4 CO 0.50 0.41 -0.16 0.35 0.00 0.00 0.00 179.25 180.36 3hsf h PHE 5 N 0.00 0.61 -0.01 0.00 3.57 -1.99 -2.38 116.94 116.75 3hsf h PHE 5 Ca -0.00 -0.17 -0.08 0.00 3.53 0.00 0.00 57.97 61.25 3hsf h PHE 5 Cb 0.67 -0.14 -0.01 0.00 2.79 0.00 0.00 35.95 39.26 3hsf h PHE 5 CO 0.00 0.82 -0.38 0.28 -2.23 0.00 0.00 178.31 176.80 3hsf h VAL 6 N 0.22 1.28 -0.50 1.41 2.07 -1.91 -1.53 116.25 117.30 3hsf h VAL 6 Ca 0.05 -1.33 -0.10 0.00 0.82 0.00 0.00 66.70 66.14 3hsf h VAL 6 Cb 0.68 1.71 -0.02 0.00 -1.52 0.00 0.00 31.29 32.14 3hsf h VAL 6 CO 0.04 0.38 -0.09 0.78 0.02 0.00 0.00 177.57 178.71 3hsf h ASN 7 N 0.01 0.93 1.58 0.57 -0.26 -1.27 -2.59 115.58 114.56 3hsf h ASN 7 Ca -0.00 -0.35 0.00 0.00 -0.56 0.00 0.00 56.30 55.39 3hsf h ASN 7 Cb 0.69 -0.25 0.00 0.00 -1.06 0.00 0.00 38.32 37.69 3hsf h ASN 7 CO 0.05 1.06 0.00 0.07 -1.06 0.00 0.00 177.43 177.55 3hsf h LYS 8 N 0.79 0.00 0.00 0.81 2.10 -1.15 -3.19 116.57 115.93 3hsf h LYS 8 Ca 0.13 0.00 -0.17 0.00 -2.00 0.00 0.00 60.65 58.61 3hsf h LYS 8 Cb 0.64 0.00 -0.02 0.00 -0.90 0.00 0.00 32.23 31.94 3hsf h LYS 8 CO 0.04 0.00 -0.81 1.25 -2.00 0.00 0.00 179.45 177.93 3hsf h LEU 9 N 0.00 0.00 0.00 7.07 5.85 -0.93 -3.21 115.31 124.09 3hsf h LEU 9 Ca 0.00 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.72 3hsf h LEU 9 Cb 0.79 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.82 3hsf h LEU 9 CO 0.00 0.80 0.00 0.79 -0.34 0.00 0.00 178.44 179.69 3hsf n TRP 10 N -3.30 0.00 -0.08 1.25 5.03 -1.01 -2.39 117.44 116.95 3hsf n TRP 10 Ca 0.01 0.00 -0.12 0.00 3.03 0.00 0.00 57.50 60.42 3hsf n TRP 10 Cb 0.86 -0.26 -0.07 0.00 -1.03 0.00 0.00 31.31 30.81 3hsf n TRP 10 CO 0.00 0.00 0.00 -1.13 -0.03 0.00 0.00 177.69 176.53 3hsf n SER 11 N -1.26 2.56 0.09 -0.99 3.41 -1.22 -4.32 113.62 111.90 3hsf n SER 11 Ca 0.11 -0.05 -0.13 0.00 -0.26 0.00 0.00 58.87 58.54 3hsf n SER 11 Cb 0.16 -0.28 -0.12 0.00 -0.26 0.00 0.00 64.21 63.70 3hsf n SER 11 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 3hsf h MET 12 N -0.08 0.19 0.00 4.33 -0.00 -1.62 -3.21 114.93 114.53 3hsf h MET 12 Ca -0.36 -0.32 0.00 0.00 -0.00 0.00 0.00 59.70 59.02 3hsf h MET 12 Cb 1.52 0.12 0.00 0.00 -0.00 0.00 0.00 31.60 33.24 3hsf h MET 12 CO -0.08 1.14 0.00 0.28 -0.00 0.00 0.00 176.91 178.25 3hsf n VAL 13 N -3.49 0.66 0.00 -0.10 0.31 -1.01 -4.36 118.33 110.34 3hsf n VAL 13 Ca -0.06 -0.02 0.00 0.00 -0.01 0.00 0.00 64.34 64.26 3hsf n VAL 13 Cb 0.98 -0.83 0.00 0.00 -0.91 0.00 0.00 33.84 33.08 3hsf n VAL 13 CO 0.00 0.00 0.00 -3.20 -1.32 0.00 0.00 176.83 172.31 3hsf n ASN 14 N -2.12 0.00 0.00 4.52 2.85 -1.21 -4.29 115.26 115.01 3hsf n ASN 14 Ca 0.04 0.00 0.00 0.00 -0.11 0.00 0.00 54.58 54.51 3hsf n ASN 14 Cb 0.32 0.00 0.00 0.00 1.24 0.00 0.00 39.78 41.34 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 0.00 0.00 -0.02 1.20 5.68 -1.26 -4.46 116.55 117.69 3hsf n ASP 15 Ca 0.00 0.00 -0.01 0.00 -0.50 0.00 0.00 54.79 54.28 3hsf n ASP 15 Cb 0.00 0.00 -0.00 0.00 -1.14 0.00 0.00 41.12 39.98 3hsf n ASP 15 CO 0.00 0.00 0.00 1.17 -1.33 0.00 0.00 177.20 177.04 3hsf n LYS 16 N 0.00 0.11 0.00 0.11 4.81 -1.26 -3.79 118.16 118.14 3hsf n LYS 16 Ca 0.00 0.27 -0.11 0.00 -0.87 0.00 0.00 58.31 57.60 3hsf n LYS 16 Cb 0.00 -0.93 -0.14 0.00 0.02 0.00 0.00 35.03 33.98 3hsf n LYS 16 CO 0.00 0.00 0.00 0.66 1.17 0.00 0.00 177.40 179.23 3hsf h SER 17 N -0.24 0.10 -0.99 3.14 4.64 -1.92 -3.32 113.55 114.96 3hsf h SER 17 Ca 0.00 -0.18 -0.52 0.00 -0.47 0.00 0.00 61.79 60.62 3hsf h SER 17 Cb 0.14 -0.03 -0.30 0.00 -0.31 0.00 0.00 62.40 61.90 3hsf h SER 17 CO 0.00 1.16 0.66 0.59 -0.87 0.00 0.00 176.83 178.36 3hsf n ASN 18 N -3.19 3.98 0.31 4.97 3.02 -1.26 -4.54 115.26 118.55 3hsf n ASN 18 Ca -0.16 -3.63 0.19 0.00 -0.03 0.00 0.00 54.58 50.95 3hsf n ASN 18 Cb 1.03 -0.84 1.00 0.00 -0.61 0.00 0.00 39.78 40.36 3hsf n ASN 18 CO 0.00 0.00 0.00 -0.08 -2.62 0.00 0.00 177.26 174.56 3hsf h GLU 19 N 1.07 0.00 -0.86 3.52 4.22 -1.67 -1.69 114.58 119.17 3hsf h GLU 19 Ca 0.63 0.00 -0.46 0.00 0.08 0.00 0.00 59.36 59.61 3hsf h GLU 19 Cb 2.72 0.00 -0.27 0.00 0.50 0.00 0.00 28.75 31.70 3hsf h GLU 19 CO 1.13 0.02 0.50 1.63 -2.18 0.00 0.00 179.01 180.10 3hsf n LYS 20 N -3.29 2.22 0.00 1.92 5.02 -1.26 -4.75 118.16 118.02 3hsf n LYS 20 Ca -0.02 -3.09 0.00 0.00 -2.02 0.00 0.00 58.31 53.17 3hsf n LYS 20 Cb 0.14 -2.11 0.00 0.00 -0.02 0.00 0.00 35.03 33.04 3hsf n LYS 20 CO 0.00 0.00 0.00 1.19 -0.52 0.00 0.00 177.40 178.07 3hsf n PHE 21 N -1.12 -0.32 -3.13 2.13 3.72 -0.67 -5.01 117.46 113.07 3hsf n PHE 21 Ca 0.54 0.00 -0.29 0.00 -0.05 0.00 0.00 57.45 57.65 3hsf n PHE 21 Cb 1.44 0.11 -0.03 0.00 -0.94 0.00 0.00 39.48 40.06 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 -0.22 4.93 -0.29 4.37 2.07 -0.97 -4.27 121.20 126.82 3hsf s ILE 22 Ca 0.00 0.26 -0.23 0.00 -1.41 0.00 0.00 60.65 59.27 3hsf s ILE 22 Cb 0.00 -3.74 0.18 0.00 0.13 0.00 0.00 42.46 39.03 3hsf s ILE 22 CO 0.00 -0.42 1.32 -2.28 -1.91 0.00 0.00 174.94 171.65 3hsf s HIS 23 N -2.23 -0.15 1.20 3.50 2.46 -1.23 -4.56 115.29 114.28 3hsf s HIS 23 Ca 0.47 0.36 -0.18 0.00 0.47 0.00 0.00 55.06 56.17 3hsf s HIS 23 Cb -0.10 0.39 0.28 0.00 -0.13 0.00 0.00 32.58 33.02 3hsf s HIS 23 CO 0.31 -0.07 1.08 -1.58 -2.47 0.00 0.00 174.74 172.00 3hsf s TRP 24 N 0.28 0.67 0.00 3.88 0.52 -1.26 -2.19 118.94 120.83 3hsf s TRP 24 Ca 0.04 0.63 0.00 0.00 0.02 0.00 0.00 56.10 56.78 3hsf s TRP 24 Cb -0.04 -3.32 0.00 0.00 -1.15 0.00 0.00 33.47 28.95 3hsf s TRP 24 CO -0.13 -3.88 0.00 0.45 0.02 0.00 0.00 176.95 173.41 3hsf n SER 25 N -4.80 0.00 -4.70 2.95 2.88 -0.53 -4.70 113.62 104.72 3hsf n SER 25 Ca 0.11 0.00 -0.40 0.00 -1.33 0.00 0.00 58.87 57.25 3hsf n SER 25 Cb 0.59 0.00 0.02 0.00 -0.75 0.00 0.00 64.21 64.07 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 0.00 2.87 -2.03 2.46 -1.04 -1.26 -1.72 114.28 113.57 3hsf n THR 26 Ca 0.00 -0.50 -0.08 0.00 -2.04 0.00 0.00 64.05 61.43 3hsf n THR 26 Cb 0.00 -1.55 -0.01 0.00 -1.82 0.00 0.00 70.33 66.95 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 -0.09 -2.59 -2.80 8.00 3.41 -1.26 -3.54 113.62 114.75 3hsf n SER 27 Ca 0.08 0.27 -0.02 0.00 -0.26 0.00 0.00 58.87 58.93 3hsf n SER 27 Cb 0.41 -2.37 -0.02 0.00 -0.26 0.00 0.00 64.21 61.98 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 -0.50 -3.39 1.86 5.00 0.00 -0.70 -5.02 105.19 102.44 3hsf n GLY 28 Ca -0.09 0.86 0.00 0.00 0.00 0.00 0.00 46.02 46.79 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 1.49 0.00 -3.77 1.61 4.07 -1.23 -4.89 120.64 117.91 3hsf n GLU 29 Ca -0.17 0.00 -0.22 0.00 -0.06 0.00 0.00 57.16 56.71 3hsf n GLU 29 Cb 0.33 -0.01 -0.04 0.00 -0.06 0.00 0.00 31.44 31.65 3hsf n GLU 29 CO 0.00 0.00 0.00 -1.12 -0.06 0.00 0.00 177.13 175.95 3hsf s SER 30 N -4.31 4.89 -0.26 4.31 0.01 -1.26 -4.86 113.70 112.21 3hsf s SER 30 Ca 0.00 -0.80 -0.15 0.00 1.31 0.00 0.00 55.95 56.30 3hsf s SER 30 Cb 0.00 -0.60 -0.04 0.00 0.21 0.00 0.00 66.02 65.59 3hsf s SER 30 CO 0.00 -0.57 0.39 -0.63 0.41 0.00 0.00 173.24 172.85 3hsf s ILE 31 N -2.48 5.16 -0.16 1.44 1.01 -0.94 -1.45 121.20 123.78 3hsf s ILE 31 Ca 0.45 0.62 -0.05 0.00 0.00 0.00 0.00 60.65 61.67 3hsf s ILE 31 Cb -0.02 -3.72 -0.03 0.00 0.01 0.00 0.00 42.46 38.70 3hsf s ILE 31 CO 0.26 0.16 0.01 -0.69 0.00 0.00 0.00 174.94 174.68 3hsf s VAL 32 N 2.00 4.31 -0.57 2.92 1.01 -0.93 -1.91 120.40 127.23 3hsf s VAL 32 Ca 0.16 -0.21 -0.02 0.00 0.00 0.00 0.00 61.98 61.91 3hsf s VAL 32 Cb -0.16 -2.90 0.15 0.00 0.00 0.00 0.00 36.38 33.47 3hsf s VAL 32 CO 0.09 0.50 0.37 -0.69 0.00 0.00 0.00 175.10 175.37 3hsf s VAL 33 N 0.19 3.48 0.32 2.92 1.01 -0.72 -3.58 120.40 124.01 3hsf s VAL 33 Ca 0.01 -2.84 0.10 0.00 0.00 0.00 0.00 61.98 59.25 3hsf s VAL 33 Cb -0.13 -3.31 0.04 0.00 0.00 0.00 0.00 36.38 32.98 3hsf s VAL 33 CO 0.02 -0.83 1.72 1.55 0.00 0.00 0.00 175.10 177.56 3hsf h PRO 34 N 7.15 0.06 -3.05 2.72 0.13 -1.75 -3.28 132.00 133.98 3hsf h PRO 34 Ca -0.04 -0.03 -0.60 0.00 -0.87 0.00 0.00 66.00 64.46 3hsf h PRO 34 Cb 0.96 0.00 -0.40 0.00 0.13 0.00 0.00 31.00 31.69 3hsf h PRO 34 CO 0.70 0.52 -0.76 -0.80 -0.23 0.00 0.00 178.00 177.43 3hsf s ASN 35 N -6.89 3.62 0.18 1.44 0.01 -1.26 -4.75 114.94 107.29 3hsf s ASN 35 Ca -0.03 -2.33 0.11 0.00 -0.71 0.00 0.00 52.86 49.90 3hsf s ASN 35 Cb 0.14 -0.89 -0.09 0.00 0.41 0.00 0.00 41.25 40.81 3hsf s ASN 35 CO 0.75 -0.31 1.30 -0.09 -1.51 0.00 0.00 177.10 177.24 3hsf h ARG 36 N 7.08 0.00 -0.10 -0.60 2.43 -1.85 -1.94 114.38 119.39 3hsf h ARG 36 Ca -0.03 0.00 -0.16 0.00 -0.81 0.00 0.00 59.98 58.98 3hsf h ARG 36 Cb 0.95 0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 30.50 3hsf h ARG 36 CO 0.44 0.74 -0.62 1.05 -1.51 0.00 0.00 179.97 180.07 3hsf h GLU 37 N 0.00 0.37 0.00 0.20 4.11 -1.96 -3.14 114.58 114.16 3hsf h GLU 37 Ca -0.03 -0.26 -0.22 0.00 0.07 0.00 0.00 59.36 58.93 3hsf h GLU 37 Cb 1.61 0.04 -0.04 0.00 0.50 0.00 0.00 28.75 30.86 3hsf h GLU 37 CO 0.10 0.87 -1.58 0.54 0.07 0.00 0.00 179.01 179.01 3hsf n ARG 38 N -3.89 0.63 0.34 1.06 1.74 -1.24 -4.06 116.66 111.24 3hsf n ARG 38 Ca -0.03 0.23 -0.17 0.00 -0.77 0.00 0.00 57.85 57.10 3hsf n ARG 38 Cb 0.64 -1.78 -0.09 0.00 -1.02 0.00 0.00 32.46 30.21 3hsf n ARG 38 CO 0.00 0.00 0.00 0.35 -1.52 0.00 0.00 177.63 176.46 3hsf h PHE 39 N 0.00 -0.77 -0.97 -1.55 3.57 -1.37 -1.15 116.94 114.70 3hsf h PHE 39 Ca -0.22 -0.02 0.11 0.00 3.53 0.00 0.00 57.97 61.36 3hsf h PHE 39 Cb 1.76 0.25 -0.08 0.00 2.79 0.00 0.00 35.95 40.68 3hsf h PHE 39 CO 0.00 -0.47 0.62 0.28 -2.23 0.00 0.00 178.31 176.51 3hsf h VAL 40 N -0.86 0.95 0.00 1.41 2.07 -1.74 0.55 116.25 118.64 3hsf h VAL 40 Ca -0.08 -0.34 -0.03 0.00 0.82 0.00 0.00 66.70 67.07 3hsf h VAL 40 Cb 0.65 -0.11 -0.00 0.00 -1.52 0.00 0.00 31.29 30.30 3hsf h VAL 40 CO 0.14 0.18 -0.14 -0.61 0.02 0.00 0.00 177.57 177.15 3hsf h GLN 41 N 0.98 0.00 0.00 1.57 4.15 -1.66 -2.68 115.11 117.47 3hsf h GLN 41 Ca 0.46 0.00 -0.01 0.00 0.77 0.00 0.00 58.65 59.87 3hsf h GLN 41 Cb 0.43 0.00 -0.03 0.00 0.21 0.00 0.00 27.48 28.09 3hsf h GLN 41 CO -0.22 0.14 -0.29 0.39 -1.93 0.00 0.00 178.83 176.91 3hsf n GLU 42 N -3.19 1.12 0.00 1.69 1.02 -0.45 -4.79 120.64 116.05 3hsf n GLU 42 Ca 0.02 -2.57 0.00 0.00 -0.02 0.00 0.00 57.16 54.59 3hsf n GLU 42 Cb 0.50 -1.30 0.00 0.00 -0.02 0.00 0.00 31.44 30.62 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 -1.02 0.00 -0.08 2.62 0.31 0.18 -4.83 118.33 115.51 3hsf n VAL 43 Ca 0.14 0.00 -0.15 0.00 -0.01 0.00 0.00 64.34 64.33 3hsf n VAL 43 Cb 0.70 0.00 -0.04 0.00 -0.91 0.00 0.00 33.84 33.59 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 0.95 0.00 7.52 5.85 -1.51 -3.19 115.31 124.93 3hsf h LEU 44 Ca 0.00 -0.52 0.00 0.00 0.84 0.00 0.00 57.88 58.20 3hsf h LEU 44 Cb 0.00 -0.27 0.00 0.00 0.37 0.00 0.00 40.66 40.76 3hsf h LEU 44 CO 0.00 1.29 -0.28 1.55 -0.34 0.00 0.00 178.44 180.65 3hsf h PRO 45 N 0.64 0.00 0.00 5.25 0.13 -1.87 -2.08 132.00 134.07 3hsf h PRO 45 Ca 0.02 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.15 3hsf h PRO 45 Cb 1.10 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.23 3hsf h PRO 45 CO 0.11 0.00 0.00 1.17 -0.23 0.00 0.00 178.00 179.05 3hsf n LYS 46 N -2.36 0.56 0.00 0.86 4.81 -1.20 -3.77 118.16 117.06 3hsf n LYS 46 Ca 0.04 0.03 0.00 0.00 -0.87 0.00 0.00 58.31 57.51 3hsf n LYS 46 Cb 0.46 -1.50 0.00 0.00 0.02 0.00 0.00 35.03 34.01 3hsf n LYS 46 CO 0.00 0.00 0.00 0.66 1.17 0.00 0.00 177.40 179.23 3hsf n TYR 47 N -1.16 0.00 -0.05 5.64 4.02 -1.23 -4.99 117.16 119.39 3hsf n TYR 47 Ca 0.15 0.00 -0.05 0.00 -0.01 0.00 0.00 57.90 57.99 3hsf n TYR 47 Cb 0.15 0.18 -0.02 0.00 -0.02 0.00 0.00 39.34 39.63 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 -2.05 0.12 0.00 -0.72 3.01 -0.82 -4.99 117.46 112.01 3hsf n PHE 48 Ca 0.00 0.05 0.00 0.00 1.01 0.00 0.00 57.45 58.51 3hsf n PHE 48 Cb 0.08 -0.35 0.00 0.00 -0.01 0.00 0.00 39.48 39.20 3hsf n PHE 48 CO 0.00 0.00 0.00 0.36 1.01 0.00 0.00 176.76 178.13 3hsf n LYS 49 N -3.67 0.00 -2.66 -1.08 2.85 -1.00 -4.75 118.16 107.86 3hsf n LYS 49 Ca -0.07 0.00 -0.39 0.00 -1.05 0.00 0.00 58.31 56.79 3hsf n LYS 49 Cb 0.28 0.00 0.01 0.00 -0.65 0.00 0.00 35.03 34.67 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 2.93 -3.54 5.58 8.25 -1.26 -4.88 115.22 122.29 3hsf n HIS 50 Ca 0.00 -2.72 -0.10 0.00 -0.26 0.00 0.00 57.72 54.63 3hsf n HIS 50 Cb 0.00 -1.12 -0.02 0.00 1.12 0.00 0.00 29.99 29.97 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 -1.59 -0.48 0.30 0.41 0.15 -1.26 -5.18 113.70 106.06 3hsf s SER 51 Ca 0.40 -0.17 0.11 0.00 0.70 0.00 0.00 55.95 56.99 3hsf s SER 51 Cb 0.21 0.63 -0.05 0.00 -1.71 0.00 0.00 66.02 65.09 3hsf s SER 51 CO -0.14 -1.06 -0.11 0.20 1.20 0.00 0.00 173.24 173.33 3hsf s ASN 52 N -2.79 3.87 0.43 5.45 0.02 -1.26 -4.95 114.94 115.71 3hsf s ASN 52 Ca 0.04 -0.99 0.15 0.00 -1.02 0.00 0.00 52.86 51.04 3hsf s ASN 52 Cb -0.02 -0.44 1.05 0.00 0.02 0.00 0.00 41.25 41.86 3hsf s ASN 52 CO -0.07 -0.06 1.96 2.19 0.02 0.00 0.00 177.10 181.13 3hsf h PHE 53 N 2.08 0.44 -0.63 2.20 -5.15 -2.00 -0.62 116.94 113.26 3hsf h PHE 53 Ca -0.42 0.01 -0.05 0.00 -0.20 0.00 0.00 57.97 57.31 3hsf h PHE 53 Cb 1.25 -0.14 -0.03 0.00 0.22 0.00 0.00 35.95 37.26 3hsf h PHE 53 CO 0.76 0.19 0.19 0.00 -2.00 0.00 0.00 178.31 177.45 3hsf h ALA 54 N 1.68 0.83 -0.59 12.09 0.00 -2.00 -2.41 119.26 128.86 3hsf h ALA 54 Ca 0.31 -0.21 -0.02 0.00 0.00 0.00 0.00 54.91 54.99 3hsf h ALA 54 Cb 0.68 -0.24 -0.03 0.00 0.00 0.00 0.00 17.79 18.20 3hsf h ALA 54 CO -0.09 0.51 0.29 1.03 0.00 0.00 0.00 179.25 180.99 3hsf h SER 55 N 0.91 0.76 -0.67 0.00 0.87 -1.52 -2.16 113.55 111.74 3hsf h SER 55 Ca 0.20 -0.12 0.02 0.00 -1.23 0.00 0.00 61.79 60.66 3hsf h SER 55 Cb 0.31 -0.19 -0.04 0.00 -0.44 0.00 0.00 62.40 62.04 3hsf h SER 55 CO -0.00 0.66 0.44 0.15 -0.53 0.00 0.00 176.83 177.55 3hsf h PHE 56 N 0.80 0.80 -0.52 2.24 3.04 -1.19 -1.26 116.94 120.85 3hsf h PHE 56 Ca 0.20 0.02 -0.07 0.00 3.98 0.00 0.00 57.97 62.11 3hsf h PHE 56 Cb 0.10 -0.27 -0.02 0.00 2.56 0.00 0.00 35.95 38.31 3hsf h PHE 56 CO -0.00 0.48 0.06 0.28 -2.02 0.00 0.00 178.31 177.11 3hsf h VAL 57 N 0.84 1.24 -0.58 1.41 2.07 -0.90 -2.67 116.25 117.67 3hsf h VAL 57 Ca 0.26 -0.94 -0.07 0.00 0.82 0.00 0.00 66.70 66.77 3hsf h VAL 57 Cb -0.00 0.77 -0.02 0.00 -1.52 0.00 0.00 31.29 30.52 3hsf h VAL 57 CO -0.07 0.34 0.08 -0.09 0.02 0.00 0.00 177.57 177.85 3hsf h ARG 58 N 0.80 0.96 -0.91 1.57 2.43 -0.87 -2.72 114.38 115.64 3hsf h ARG 58 Ca 0.16 -0.27 -0.01 0.00 -0.81 0.00 0.00 59.98 59.06 3hsf h ARG 58 Cb 0.39 -0.11 -0.04 0.00 -0.42 0.00 0.00 29.97 29.79 3hsf h ARG 58 CO 0.01 0.93 0.54 1.96 -1.51 0.00 0.00 179.97 181.89 3hsf h GLN 59 N 0.86 1.24 -0.01 0.20 7.50 -1.16 -0.72 115.11 123.02 3hsf h GLN 59 Ca 0.17 -0.12 -0.00 0.00 0.50 0.00 0.00 58.65 59.20 3hsf h GLN 59 Cb 0.44 -0.26 -0.00 0.00 0.05 0.00 0.00 27.48 27.71 3hsf h GLN 59 CO 0.01 0.88 0.01 -0.07 -1.50 0.00 0.00 178.83 178.16 3hsf h LEU 60 N 1.26 0.02 -0.74 1.46 3.38 -1.26 -1.82 115.31 117.61 3hsf h LEU 60 Ca 0.33 -0.11 0.00 0.00 0.09 0.00 0.00 57.88 58.19 3hsf h LEU 60 Cb -0.03 -0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.71 3hsf h LEU 60 CO -0.06 0.12 0.00 0.78 0.09 0.00 0.00 178.44 179.37 3hsf h ASN 61 N -0.09 0.00 0.86 -0.43 2.35 -1.28 -1.33 115.58 115.67 3hsf h ASN 61 Ca 0.00 0.00 0.00 0.00 -0.55 0.00 0.00 56.30 55.75 3hsf h ASN 61 Cb 0.11 0.00 0.00 0.00 0.05 0.00 0.00 38.32 38.48 3hsf h ASN 61 CO -0.00 0.00 -0.95 0.80 -1.65 0.00 0.00 177.43 175.63 3hsf n MET 62 N -2.42 0.49 -0.13 0.81 1.56 -0.30 -4.43 117.12 112.71 3hsf n MET 62 Ca 0.02 0.09 -0.26 0.00 -0.27 0.00 0.00 57.70 57.28 3hsf n MET 62 Cb 0.27 -1.75 -0.10 0.00 2.15 0.00 0.00 33.22 33.79 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 -2.44 0.00 0.00 1.12 4.01 -0.73 -5.00 117.16 114.12 3hsf n TYR 63 Ca 0.01 0.00 0.00 0.00 -0.16 0.00 0.00 57.90 57.75 3hsf n TYR 63 Cb 0.51 -0.97 0.00 0.00 -0.31 0.00 0.00 39.34 38.57 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 1.58 -1.79 3.23 2.72 0.00 -0.91 -5.12 105.19 104.90 3hsf n GLY 64 Ca -0.51 0.67 -0.10 0.00 0.00 0.00 0.00 46.02 46.08 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 0.02 -0.06 1.61 0.52 -0.55 -4.84 118.94 115.65 3hsf s TRP 65 Ca 0.00 -0.35 0.00 0.00 0.02 0.00 0.00 56.10 55.77 3hsf s TRP 65 Cb 0.00 0.03 0.02 0.00 -1.15 0.00 0.00 33.47 32.38 3hsf s TRP 65 CO 0.00 -0.55 -0.04 -1.01 0.02 0.00 0.00 176.95 175.37 3hsf s HIS 66 N -3.43 0.82 -1.32 -1.98 3.76 -0.86 -4.17 115.29 108.10 3hsf s HIS 66 Ca 0.01 -0.25 -0.11 0.00 -0.15 0.00 0.00 55.06 54.56 3hsf s HIS 66 Cb 0.02 -0.76 0.13 0.00 1.11 0.00 0.00 32.58 33.08 3hsf s HIS 66 CO -0.09 -0.26 1.92 0.36 -0.85 0.00 0.00 174.74 175.82 3hsf n LYS 67 N 4.40 3.38 -3.62 1.40 2.85 -1.26 -3.45 118.16 121.86 3hsf n LYS 67 Ca -0.19 -3.31 -0.36 0.00 -1.05 0.00 0.00 58.31 53.40 3hsf n LYS 67 Cb 0.51 -3.06 -0.08 0.00 -0.65 0.00 0.00 35.03 31.74 3hsf n LYS 67 CO 0.00 0.00 0.00 0.14 -0.05 0.00 0.00 177.40 177.49 3hsf s VAL 68 N 1.41 5.34 -0.41 0.58 -7.23 -1.26 -4.98 120.40 113.85 3hsf s VAL 68 Ca 0.42 0.33 0.05 0.00 -1.81 0.00 0.00 61.98 60.97 3hsf s VAL 68 Cb 0.09 -3.55 0.48 0.00 0.56 0.00 0.00 36.38 33.96 3hsf s VAL 68 CO -0.02 0.36 1.55 0.00 -0.31 0.00 0.00 175.10 176.69 3hsf n GLN 69 N 3.99 2.77 0.00 4.82 6.02 -1.26 -4.73 117.38 128.99 3hsf n GLN 69 Ca -0.14 -3.58 0.00 0.00 -0.01 0.00 0.00 57.00 53.27 3hsf n GLN 69 Cb 0.52 -2.15 0.00 0.00 1.02 0.00 0.00 30.24 29.63 3hsf n GLN 69 CO 0.00 0.00 0.00 -3.47 -1.01 0.00 0.00 177.06 172.58 3hsf n ASP 70 N -0.91 0.00 -2.34 1.08 2.03 -1.26 -4.81 116.55 110.34 3hsf n ASP 70 Ca 0.47 0.00 -0.00 0.00 0.52 0.00 0.00 54.79 55.78 3hsf n ASP 70 Cb 0.93 0.00 -0.00 0.00 -0.72 0.00 0.00 41.12 41.33 3hsf n ASP 70 CO 0.00 0.00 0.00 0.52 -1.92 0.00 0.00 177.20 175.80 3hsf n VAL 71 N 0.00 -8.98 0.04 5.18 0.31 -1.26 -4.99 118.33 108.63 3hsf n VAL 71 Ca 0.00 1.30 0.00 0.00 -0.01 0.00 0.00 64.34 65.63 3hsf n VAL 71 Cb 0.00 -6.03 0.00 0.00 -0.91 0.00 0.00 33.84 26.90 3hsf n VAL 71 CO 0.00 0.00 0.00 0.29 -1.32 0.00 0.00 176.83 175.80 3hsf n LYS 72 N 0.50 0.00 -2.29 5.55 5.02 -1.26 -4.99 118.16 120.69 3hsf n LYS 72 Ca -0.01 0.00 -0.42 0.00 -2.02 0.00 0.00 58.31 55.87 3hsf n LYS 72 Cb 0.01 0.00 0.00 0.00 -0.02 0.00 0.00 35.03 35.02 3hsf n LYS 72 CO 0.00 0.00 0.00 0.45 -0.52 0.00 0.00 177.40 177.33 3hsf n SER 73 N -2.39 5.93 -3.90 4.39 2.88 -1.26 -4.87 113.62 114.41 3hsf n SER 73 Ca 0.00 -3.14 -0.43 0.00 -1.33 0.00 0.00 58.87 53.97 3hsf n SER 73 Cb 0.00 -1.43 0.00 0.00 -0.75 0.00 0.00 64.21 62.03 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 2.41 4.56 0.15 0.46 0.00 -1.26 -4.29 105.19 107.21 3hsf n GLY 74 Ca 0.45 -1.98 0.00 0.00 0.00 0.00 0.00 46.02 44.48 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 4.49 1.58 0.07 1.61 3.41 -1.26 -5.03 113.62 118.49 3hsf n SER 75 Ca 0.42 0.00 0.00 0.00 -0.26 0.00 0.00 58.87 59.03 3hsf n SER 75 Cb 0.37 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.32 3hsf n SER 75 CO 0.00 0.00 0.00 0.80 -0.16 0.00 0.00 175.04 175.68 3hsf n MET 76 N -2.01 0.00 -0.07 4.33 0.00 -1.26 -5.10 117.12 113.01 3hsf n MET 76 Ca 0.00 0.00 -0.09 0.00 -0.00 0.00 0.00 57.70 57.61 3hsf n MET 76 Cb 0.22 -0.14 0.09 0.00 0.00 0.00 0.00 33.22 33.39 3hsf n MET 76 CO 0.00 0.00 0.00 1.47 0.00 0.00 0.00 175.97 177.44 3hsf n LEU 77 N -3.15 0.00 -2.17 -0.89 -0.00 -1.26 -4.19 117.00 105.35 3hsf n LEU 77 Ca 0.00 -0.27 -0.02 0.00 -0.00 0.00 0.00 56.01 55.72 3hsf n LEU 77 Cb 0.00 -0.31 -0.02 0.00 -0.00 0.00 0.00 43.42 43.10 3hsf n LEU 77 CO 0.00 -1.91 -0.44 -1.20 -0.00 0.00 0.00 177.39 173.84 3hsf n SER 78 N -3.88 -4.89 0.00 1.45 7.64 -1.26 -4.36 113.62 108.33 3hsf n SER 78 Ca 0.04 1.28 0.00 0.00 1.01 0.00 0.00 58.87 61.20 3hsf n SER 78 Cb 0.18 -4.28 0.00 0.00 -1.01 0.00 0.00 64.21 59.11 3hsf n SER 78 CO 0.00 0.00 0.00 -3.20 -3.01 0.00 0.00 175.04 168.83 3hsf n ASN 79 N 1.38 0.00 0.16 6.43 5.15 -1.26 -4.63 115.26 122.49 3hsf n ASN 79 Ca -0.14 0.00 0.06 0.00 -0.60 0.00 0.00 54.58 53.90 3hsf n ASN 79 Cb 0.21 0.00 0.54 0.00 -0.53 0.00 0.00 39.78 40.01 3hsf n ASN 79 CO 0.00 0.00 0.00 -1.13 1.40 0.00 0.00 177.26 177.53 3hsf h ASN 80 N 0.00 0.17 -5.29 1.20 -0.73 -1.76 -3.43 115.58 105.73 3hsf h ASN 80 Ca 0.00 -0.01 -0.40 0.00 1.87 0.00 0.00 56.30 57.76 3hsf h ASN 80 Cb 0.00 -0.04 -0.03 0.00 0.27 0.00 0.00 38.32 38.52 3hsf h ASN 80 CO 0.00 0.15 -0.17 -0.90 -0.37 0.00 0.00 177.43 176.14 3hsf n ASP 81 N -4.49 2.14 -3.94 1.15 5.68 -1.26 -5.07 116.55 110.76 3hsf n ASP 81 Ca -0.01 -2.32 -0.32 0.00 -0.50 0.00 0.00 54.79 51.64 3hsf n ASP 81 Cb 0.10 -0.07 -0.08 0.00 -1.14 0.00 0.00 41.12 39.93 3hsf n ASP 81 CO 0.00 0.00 0.00 -1.20 -1.33 0.00 0.00 177.20 174.67 3hsf n SER 82 N -1.98 3.88 -3.21 -1.12 7.64 -1.26 -4.86 113.62 112.70 3hsf n SER 82 Ca 0.01 -3.22 -0.24 0.00 1.01 0.00 0.00 58.87 56.43 3hsf n SER 82 Cb 0.45 -0.91 -0.06 0.00 -1.01 0.00 0.00 64.21 62.67 3hsf n SER 82 CO 0.00 0.00 0.00 0.54 -3.01 0.00 0.00 175.04 172.57 3hsf n ARG 83 N 1.92 1.31 -2.79 1.43 1.74 -1.26 -4.31 116.66 114.70 3hsf n ARG 83 Ca 0.23 -3.66 -0.42 0.00 -0.77 0.00 0.00 57.85 53.23 3hsf n ARG 83 Cb 0.37 -1.59 -0.03 0.00 -1.02 0.00 0.00 32.46 30.18 3hsf n ARG 83 CO 0.00 0.00 0.00 -1.58 -1.52 0.00 0.00 177.63 174.53 3hsf s TRP 84 N -1.87 3.42 -0.04 -1.55 0.52 -1.23 -4.89 118.94 113.30 3hsf s TRP 84 Ca 0.38 1.38 0.06 0.00 0.02 0.00 0.00 56.10 57.95 3hsf s TRP 84 Cb 0.21 -3.12 -0.02 0.00 -1.15 0.00 0.00 33.47 29.39 3hsf s TRP 84 CO -0.09 -0.30 -0.22 -1.83 0.02 0.00 0.00 176.95 174.54 3hsf s GLU 85 N 2.38 2.32 -0.26 4.98 1.03 -1.26 -1.76 118.70 126.13 3hsf s GLU 85 Ca 0.42 -0.84 0.02 0.00 0.03 0.00 0.00 54.97 54.59 3hsf s GLU 85 Cb -0.17 -2.18 0.07 0.00 -0.80 0.00 0.00 34.13 31.05 3hsf s GLU 85 CO 0.12 0.55 -0.05 -0.06 -1.33 0.00 0.00 175.26 174.49 3hsf s PHE 86 N -0.57 2.87 0.44 4.83 0.08 -0.80 -4.35 117.98 120.47 3hsf s PHE 86 Ca 0.08 -2.14 0.07 0.00 0.12 0.00 0.00 56.93 55.06 3hsf s PHE 86 Cb -0.11 -1.90 -0.03 0.00 -0.57 0.00 0.00 43.02 40.41 3hsf s PHE 86 CO 0.00 -0.84 0.22 -1.21 -0.10 0.00 0.00 175.22 173.29 3hsf s GLU 87 N 1.23 2.26 0.23 0.44 2.02 -1.22 -2.22 118.70 121.44 3hsf s GLU 87 Ca -0.04 -1.88 -0.03 0.00 0.02 0.00 0.00 54.97 53.04 3hsf s GLU 87 Cb -0.19 -2.01 -0.03 0.00 0.10 0.00 0.00 34.13 32.00 3hsf s GLU 87 CO -0.07 -0.22 0.23 0.54 0.02 0.00 0.00 175.26 175.76 3hsf s ASN 88 N -3.99 0.26 0.07 -0.19 4.22 -1.26 -2.03 114.94 112.01 3hsf s ASN 88 Ca 0.38 -1.32 0.00 0.00 -2.14 0.00 0.00 52.86 49.78 3hsf s ASN 88 Cb 0.02 0.45 0.00 0.00 1.28 0.00 0.00 41.25 43.00 3hsf s ASN 88 CO 0.22 -0.95 0.00 1.21 -2.04 0.00 0.00 177.10 175.54 3hsf n GLU 89 N -0.34 -4.37 -1.67 3.55 2.13 -1.26 -4.77 120.64 113.91 3hsf n GLU 89 Ca 0.02 3.24 -0.50 0.00 0.66 0.00 0.00 57.16 60.57 3hsf n GLU 89 Cb 0.65 -3.82 -0.05 0.00 0.27 0.00 0.00 31.44 28.49 3hsf n GLU 89 CO 0.00 0.00 0.00 -2.13 -0.41 0.00 0.00 177.13 174.59 3hsf n ARG 90 N 1.52 1.87 -1.36 5.31 0.63 -1.26 -4.97 116.66 118.39 3hsf n ARG 90 Ca 0.00 0.68 0.00 0.00 -0.92 0.00 0.00 57.85 57.61 3hsf n ARG 90 Cb 0.00 -2.45 0.00 0.00 0.45 0.00 0.00 32.46 30.46 3hsf n ARG 90 CO 0.00 0.00 0.00 1.58 -2.51 0.00 0.00 177.63 176.70 3hsf n HIS 91 N 5.02 -1.18 -0.37 -0.14 -0.00 -1.26 -5.31 115.22 111.97 3hsf n HIS 91 Ca 0.21 0.00 0.00 0.00 0.46 0.00 0.00 57.72 58.39 3hsf n HIS 91 Cb 0.25 0.00 0.00 0.00 -0.12 0.00 0.00 29.99 30.12 3hsf n HIS 91 CO 0.00 0.00 0.00 0.00 0.46 0.00 0.00 176.34 176.80