#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 -2.11 0.00 0.63 -1.26 -5.11 116.66 108.81 3hsf n ARG 2 Ca 0.00 0.00 -0.42 0.00 -0.92 0.00 0.00 57.85 56.51 3hsf n ARG 2 Cb 0.00 0.00 -0.03 0.00 0.45 0.00 0.00 32.46 32.88 3hsf n ARG 2 CO 0.00 0.00 0.00 -1.25 -2.51 0.00 0.00 177.63 173.87 3hsf s PRO 3 N 0.00 4.22 0.46 -0.14 0.04 -1.26 -4.87 135.00 133.44 3hsf s PRO 3 Ca 0.00 2.08 0.18 0.00 0.04 0.00 0.00 61.00 63.29 3hsf s PRO 3 Cb 0.00 -3.80 1.10 0.00 0.04 0.00 0.00 34.50 31.84 3hsf s PRO 3 CO 0.00 -0.74 2.00 0.00 0.04 0.00 0.00 177.00 178.30 3hsf h ALA 4 N 8.75 1.56 -0.38 8.56 0.00 -1.99 -2.57 119.26 133.19 3hsf h ALA 4 Ca -0.38 -0.17 -0.05 0.00 0.00 0.00 0.00 54.91 54.32 3hsf h ALA 4 Cb 1.17 -0.03 -0.01 0.00 0.00 0.00 0.00 17.79 18.92 3hsf h ALA 4 CO 0.94 0.23 0.04 0.35 0.00 0.00 0.00 179.25 180.81 3hsf h PHE 5 N 0.00 0.68 -0.08 0.00 3.57 -1.99 -2.21 116.94 116.91 3hsf h PHE 5 Ca -0.00 -0.10 -0.09 0.00 3.53 0.00 0.00 57.97 61.30 3hsf h PHE 5 Cb 0.36 -0.18 -0.01 0.00 2.79 0.00 0.00 35.95 38.90 3hsf h PHE 5 CO 0.00 0.70 -0.37 0.28 -2.23 0.00 0.00 178.31 176.69 3hsf h VAL 6 N 0.47 1.29 -0.46 1.41 2.07 -1.88 -1.40 116.25 117.75 3hsf h VAL 6 Ca 0.11 -1.38 -0.10 0.00 0.82 0.00 0.00 66.70 66.16 3hsf h VAL 6 Cb 0.40 1.64 -0.02 0.00 -1.52 0.00 0.00 31.29 31.79 3hsf h VAL 6 CO 0.01 0.41 -0.12 0.78 0.02 0.00 0.00 177.57 178.67 3hsf h ASN 7 N 0.14 0.85 1.83 0.57 -0.26 -1.18 -2.49 115.58 115.03 3hsf h ASN 7 Ca 0.02 -0.27 -0.02 0.00 -0.56 0.00 0.00 56.30 55.47 3hsf h ASN 7 Cb 0.72 -0.23 -0.00 0.00 -1.06 0.00 0.00 38.32 37.75 3hsf h ASN 7 CO 0.05 0.98 -0.17 0.07 -1.06 0.00 0.00 177.43 177.30 3hsf h LYS 8 N 0.76 0.00 0.00 0.81 2.10 -1.13 -3.25 116.57 115.87 3hsf h LYS 8 Ca 0.12 0.00 -0.17 0.00 -2.00 0.00 0.00 60.65 58.60 3hsf h LYS 8 Cb 0.63 0.00 -0.02 0.00 -0.90 0.00 0.00 32.23 31.93 3hsf h LYS 8 CO 0.04 0.09 -0.82 1.25 -2.00 0.00 0.00 179.45 178.01 3hsf h LEU 9 N 0.00 0.01 0.00 7.07 5.85 -0.93 -3.07 115.31 124.23 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 1.07 -0.00 0.00 0.00 0.37 0.00 0.00 40.66 42.10 3hsf h LEU 9 CO 0.01 0.83 0.00 0.79 -0.34 0.00 0.00 178.44 179.73 3hsf n TRP 10 N -3.57 0.00 -0.10 1.25 5.03 -0.97 -2.33 117.44 116.76 3hsf n TRP 10 Ca -0.01 0.00 -0.22 0.00 3.03 0.00 0.00 57.50 60.31 3hsf n TRP 10 Cb 0.79 -0.42 -0.12 0.00 -1.03 0.00 0.00 31.31 30.53 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 -1.42 2.00 0.12 -0.99 3.41 -1.16 -4.03 113.62 111.55 3hsf n SER 11 Ca 0.05 0.10 -0.03 0.00 -0.26 0.00 0.00 58.87 58.73 3hsf n SER 11 Cb 0.14 -0.66 0.11 0.00 -0.26 0.00 0.00 64.21 63.53 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 -0.28 0.03 -0.00 4.33 -0.00 -1.60 -2.96 114.93 114.44 3hsf h MET 12 Ca -0.54 -0.03 0.00 0.00 -0.00 0.00 0.00 59.70 59.13 3hsf h MET 12 Cb 1.82 0.01 0.00 0.00 -0.00 0.00 0.00 31.60 33.42 3hsf h MET 12 CO -0.12 0.72 -0.00 0.28 -0.00 0.00 0.00 176.91 177.78 3hsf n VAL 13 N -3.72 0.00 0.22 -0.10 0.31 -0.98 -3.62 118.33 110.43 3hsf n VAL 13 Ca -0.01 -0.00 0.16 0.00 -0.01 0.00 0.00 64.34 64.48 3hsf n VAL 13 Cb 0.68 -0.48 0.83 0.00 -0.91 0.00 0.00 33.84 33.96 3hsf n VAL 13 CO 0.00 0.00 0.00 0.78 -1.32 0.00 0.00 176.83 176.29 3hsf h ASN 14 N 0.03 0.00 -2.81 4.52 4.21 -1.66 -3.45 115.58 116.43 3hsf h ASN 14 Ca 0.00 0.00 -0.37 0.00 1.21 0.00 0.00 56.30 57.14 3hsf h ASN 14 Cb 0.20 0.00 -0.01 0.00 -1.12 0.00 0.00 38.32 37.39 3hsf h ASN 14 CO 0.00 0.00 -0.48 0.47 -1.29 0.00 0.00 177.43 176.13 3hsf n ASP 15 N -3.89 -5.37 -0.05 5.81 8.00 -1.24 -4.90 116.55 114.91 3hsf n ASP 15 Ca 0.01 -0.05 -0.17 0.00 0.71 0.00 0.00 54.79 55.29 3hsf n ASP 15 Cb 0.27 -4.40 -0.13 0.00 -0.02 0.00 0.00 41.12 36.83 3hsf n ASP 15 CO 0.00 0.00 0.00 0.11 -0.39 0.00 0.00 177.20 176.92 3hsf h LYS 16 N -0.17 0.07 0.00 -1.24 1.79 -1.88 -2.96 116.57 112.18 3hsf h LYS 16 Ca -0.44 -0.11 -0.27 0.00 -2.18 0.00 0.00 60.65 57.65 3hsf h LYS 16 Cb 1.32 0.04 -0.05 0.00 -1.58 0.00 0.00 32.23 31.97 3hsf h LYS 16 CO 0.51 1.05 -2.12 0.45 -1.08 0.00 0.00 179.45 178.27 3hsf n SER 17 N -4.44 0.20 -1.94 0.86 2.88 -1.26 -4.16 113.62 105.76 3hsf n SER 17 Ca -0.16 0.09 -0.12 0.00 -1.33 0.00 0.00 58.87 57.35 3hsf n SER 17 Cb 0.61 0.96 0.21 0.00 -0.75 0.00 0.00 64.21 65.25 3hsf n SER 17 CO 0.00 0.00 0.00 0.59 -1.23 0.00 0.00 175.04 174.40 3hsf n ASN 18 N -2.71 4.09 0.26 -3.46 3.02 -1.26 -4.51 115.26 110.69 3hsf n ASN 18 Ca -0.23 -3.19 0.17 0.00 -0.03 0.00 0.00 54.58 51.30 3hsf n ASN 18 Cb 1.00 -0.75 0.91 0.00 -0.61 0.00 0.00 39.78 40.33 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 1.66 0.00 -0.98 3.52 4.81 -1.68 -1.80 114.58 120.11 3hsf h GLU 19 Ca 0.37 0.00 -0.54 0.00 -0.13 0.00 0.00 59.36 59.06 3hsf h GLU 19 Cb 2.34 0.00 -0.30 0.00 0.63 0.00 0.00 28.75 31.42 3hsf h GLU 19 CO 0.78 0.00 0.68 1.17 -0.73 0.00 0.00 179.01 180.91 3hsf n LYS 20 N -2.68 2.34 0.00 1.92 3.00 -1.26 -4.78 118.16 116.69 3hsf n LYS 20 Ca -0.02 -3.08 0.00 0.00 -0.00 0.00 0.00 58.31 55.21 3hsf n LYS 20 Cb 0.07 -2.19 0.00 0.00 0.00 0.00 0.00 35.03 32.91 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 -1.10 0.00 -3.60 5.64 3.72 -0.68 -5.03 117.46 116.41 3hsf n PHE 21 Ca 0.60 0.00 -0.32 0.00 -0.05 0.00 0.00 57.45 57.68 3hsf n PHE 21 Cb 1.44 0.00 -0.05 0.00 -0.94 0.00 0.00 39.48 39.93 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 0.00 5.10 0.22 4.37 2.07 -1.22 -4.41 121.20 127.33 3hsf s ILE 22 Ca 0.00 0.18 -0.16 0.00 -1.41 0.00 0.00 60.65 59.26 3hsf s ILE 22 Cb 0.00 -3.62 0.01 0.00 0.13 0.00 0.00 42.46 38.98 3hsf s ILE 22 CO 0.00 0.03 0.52 -1.38 -1.91 0.00 0.00 174.94 172.19 3hsf s HIS 23 N -1.68 0.05 0.47 3.50 -3.43 -1.24 -4.64 115.29 108.31 3hsf s HIS 23 Ca 0.42 -0.42 -0.22 0.00 -0.80 0.00 0.00 55.06 54.04 3hsf s HIS 23 Cb -0.12 0.34 -0.07 0.00 -1.43 0.00 0.00 32.58 31.29 3hsf s HIS 23 CO 0.23 -0.96 1.12 -1.58 -2.00 0.00 0.00 174.74 171.55 3hsf s TRP 24 N -3.93 2.92 -0.11 0.38 0.52 -1.26 -2.21 118.94 115.26 3hsf s TRP 24 Ca 0.14 1.56 -0.30 0.00 0.02 0.00 0.00 56.10 57.52 3hsf s TRP 24 Cb -0.01 -3.28 -0.03 0.00 -1.15 0.00 0.00 33.47 29.00 3hsf s TRP 24 CO 0.02 -1.29 1.29 -1.12 0.02 0.00 0.00 176.95 175.87 3hsf s SER 25 N -1.54 6.95 -1.93 2.95 0.01 -0.95 -2.86 113.70 116.33 3hsf s SER 25 Ca 0.65 1.81 0.00 0.00 1.31 0.00 0.00 55.95 59.72 3hsf s SER 25 Cb -0.25 -2.55 0.00 0.00 0.21 0.00 0.00 66.02 63.43 3hsf s SER 25 CO 0.30 -0.71 0.00 0.41 0.41 0.00 0.00 173.24 173.65 3hsf n THR 26 N 5.07 -0.29 -3.41 1.44 -1.04 -1.26 -1.83 114.28 112.96 3hsf n THR 26 Ca 0.13 0.00 -0.19 0.00 -2.04 0.00 0.00 64.05 61.95 3hsf n THR 26 Cb 0.45 -2.13 0.08 0.00 -1.82 0.00 0.00 70.33 66.91 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 -1.44 -4.24 0.00 8.00 2.88 -1.14 -4.95 113.62 112.73 3hsf n SER 27 Ca -0.20 -0.52 0.00 0.00 -1.33 0.00 0.00 58.87 56.81 3hsf n SER 27 Cb 0.65 -4.66 0.00 0.00 -0.75 0.00 0.00 64.21 59.44 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 -1.54 3.25 1.27 0.46 0.00 -0.76 -5.06 105.19 102.81 3hsf n GLY 28 Ca -0.11 -0.02 0.00 0.00 0.00 0.00 0.00 46.02 45.89 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 -2.92 -0.55 1.61 1.02 -1.26 -4.57 120.64 113.97 3hsf n GLU 29 Ca 0.00 2.28 0.07 0.00 -0.02 0.00 0.00 57.16 59.49 3hsf n GLU 29 Cb 0.00 -2.24 -0.02 0.00 -0.02 0.00 0.00 31.44 29.16 3hsf n GLU 29 CO 0.00 0.00 0.00 0.43 1.18 0.00 0.00 177.13 178.74 3hsf n SER 30 N 0.86 -3.30 -3.88 1.62 7.64 -1.26 -3.91 113.62 111.39 3hsf n SER 30 Ca 0.00 0.37 -0.15 0.00 1.01 0.00 0.00 58.87 60.10 3hsf n SER 30 Cb 0.00 -1.76 -0.15 0.00 -1.01 0.00 0.00 64.21 61.29 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 -2.32 0.19 -0.12 0.44 1.01 -0.96 -2.24 121.20 117.20 3hsf s ILE 31 Ca 0.00 -0.05 -0.02 0.00 0.00 0.00 0.00 60.65 60.58 3hsf s ILE 31 Cb 0.00 -0.20 -0.03 0.00 0.01 0.00 0.00 42.46 42.24 3hsf s ILE 31 CO 0.00 0.08 -0.03 -0.69 0.00 0.00 0.00 174.94 174.30 3hsf s VAL 32 N 0.27 3.97 -0.54 2.92 1.01 -0.94 -1.44 120.40 125.64 3hsf s VAL 32 Ca -0.02 -0.35 -0.08 0.00 0.00 0.00 0.00 61.98 61.53 3hsf s VAL 32 Cb -0.05 -2.69 0.14 0.00 0.00 0.00 0.00 36.38 33.78 3hsf s VAL 32 CO -0.01 0.55 0.40 -0.69 0.00 0.00 0.00 175.10 175.35 3hsf s VAL 33 N -0.24 4.15 -0.05 2.92 1.01 -0.93 -3.61 120.40 123.65 3hsf s VAL 33 Ca 0.04 -2.18 -0.22 0.00 0.00 0.00 0.00 61.98 59.62 3hsf s VAL 33 Cb -0.13 -3.72 -0.30 0.00 0.00 0.00 0.00 36.38 32.24 3hsf s VAL 33 CO 0.02 -0.82 0.92 1.55 0.00 0.00 0.00 175.10 176.77 3hsf h PRO 34 N 7.99 0.29 -2.23 2.72 0.13 -1.77 -3.03 132.00 136.09 3hsf h PRO 34 Ca -0.12 -0.45 -0.78 0.00 -0.87 0.00 0.00 66.00 63.79 3hsf h PRO 34 Cb 1.04 0.16 -0.29 0.00 0.13 0.00 0.00 31.00 32.04 3hsf h PRO 34 CO 0.79 1.19 0.83 -1.71 -0.23 0.00 0.00 178.00 178.88 3hsf n ASN 35 N -4.19 7.02 0.24 1.44 2.85 -1.26 -4.69 115.26 116.67 3hsf n ASN 35 Ca -0.13 -3.70 0.16 0.00 -0.11 0.00 0.00 54.58 50.80 3hsf n ASN 35 Cb 0.76 -1.08 0.71 0.00 1.24 0.00 0.00 39.78 41.41 3hsf n ASN 35 CO 0.00 0.00 0.00 0.08 -2.11 0.00 0.00 177.26 175.23 3hsf h ARG 36 N 3.96 0.00 0.00 1.20 -0.00 -1.86 -1.22 114.38 116.46 3hsf h ARG 36 Ca 0.49 0.00 -0.27 0.00 -0.00 0.00 0.00 59.98 60.20 3hsf h ARG 36 Cb 0.33 0.00 -0.05 0.00 -0.00 0.00 0.00 29.97 30.25 3hsf h ARG 36 CO 1.15 0.00 -1.60 1.49 -0.00 0.00 0.00 179.97 181.02 3hsf h GLU 37 N 0.00 0.00 0.04 0.08 4.81 -1.95 -3.39 114.58 114.17 3hsf h GLU 37 Ca 0.08 0.00 -0.35 0.00 -0.13 0.00 0.00 59.36 58.95 3hsf h GLU 37 Cb 0.99 0.00 -0.04 0.00 0.63 0.00 0.00 28.75 30.33 3hsf h GLU 37 CO -0.00 0.53 -2.00 0.54 -0.73 0.00 0.00 179.01 177.35 3hsf n ARG 38 N -3.07 0.65 -0.26 1.92 5.12 -0.53 -4.33 116.66 116.16 3hsf n ARG 38 Ca -0.14 0.33 0.06 0.00 -1.93 0.00 0.00 57.85 56.17 3hsf n ARG 38 Cb 1.02 -1.64 0.17 0.00 -1.16 0.00 0.00 32.46 30.86 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 -0.46 0.01 0.52 -1.55 3.04 -1.59 -0.25 116.94 116.65 3hsf h PHE 39 Ca -0.49 0.05 -0.02 0.00 3.98 0.00 0.00 57.97 61.50 3hsf h PHE 39 Cb 1.72 0.12 -0.01 0.00 2.56 0.00 0.00 35.95 40.34 3hsf h PHE 39 CO 0.04 -0.23 -0.38 0.28 -2.02 0.00 0.00 178.31 175.99 3hsf h VAL 40 N 0.12 0.22 0.00 1.41 2.07 -1.78 0.85 116.25 119.14 3hsf h VAL 40 Ca 0.43 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.95 3hsf h VAL 40 Cb 0.77 0.22 0.00 0.00 -1.52 0.00 0.00 31.29 30.76 3hsf h VAL 40 CO -0.66 0.00 0.00 0.00 0.02 0.00 0.00 177.57 176.93 3hsf n GLN 41 N -5.50 0.22 -0.29 1.57 1.13 -0.81 -2.28 117.38 111.41 3hsf n GLN 41 Ca -0.12 0.14 0.03 0.00 -1.94 0.00 0.00 57.00 55.11 3hsf n GLN 41 Cb 0.40 -1.50 0.04 0.00 0.11 0.00 0.00 30.24 29.29 3hsf n GLN 41 CO 0.00 0.00 0.00 0.39 -1.44 0.00 0.00 177.06 176.01 3hsf n GLU 42 N -1.28 0.54 0.00 -1.09 1.02 -0.17 -4.90 120.64 114.76 3hsf n GLU 42 Ca 0.07 -1.42 0.00 0.00 -0.02 0.00 0.00 57.16 55.79 3hsf n GLU 42 Cb 0.12 -0.81 0.00 0.00 -0.02 0.00 0.00 31.44 30.72 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 -0.44 0.00 0.01 2.62 0.31 0.29 -4.84 118.33 116.28 3hsf n VAL 43 Ca 0.05 0.00 -0.13 0.00 -0.01 0.00 0.00 64.34 64.25 3hsf n VAL 43 Cb 0.64 0.00 -0.09 0.00 -0.91 0.00 0.00 33.84 33.48 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 0.01 -0.69 7.52 5.85 -1.41 -2.88 115.31 123.71 3hsf h LEU 44 Ca 0.00 -0.27 0.00 0.00 0.84 0.00 0.00 57.88 58.45 3hsf h LEU 44 Cb 0.00 -0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.03 3hsf h LEU 44 CO 0.00 0.27 0.00 1.55 -0.34 0.00 0.00 178.44 179.92 3hsf h PRO 45 N -0.26 0.00 0.00 5.25 0.13 -1.84 -2.48 132.00 132.80 3hsf h PRO 45 Ca 0.00 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.13 3hsf h PRO 45 Cb 0.27 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.40 3hsf h PRO 45 CO 0.00 0.00 0.00 1.17 -0.23 0.00 0.00 178.00 178.94 3hsf n LYS 46 N -2.54 0.04 0.00 0.86 4.81 -1.09 -3.98 118.16 116.26 3hsf n LYS 46 Ca 0.03 0.18 0.00 0.00 -0.87 0.00 0.00 58.31 57.65 3hsf n LYS 46 Cb 0.32 -1.50 0.00 0.00 0.02 0.00 0.00 35.03 33.87 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 -1.46 0.00 -2.45 5.64 4.02 -1.12 -5.08 117.16 116.70 3hsf n TYR 47 Ca 0.05 0.00 -0.23 0.00 -0.01 0.00 0.00 57.90 57.71 3hsf n TYR 47 Cb 0.20 0.05 0.13 0.00 -0.02 0.00 0.00 39.34 39.70 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 -2.62 -3.16 -0.01 -0.72 3.01 -0.95 -5.05 117.46 107.96 3hsf n PHE 48 Ca 0.00 -1.57 -0.01 0.00 1.01 0.00 0.00 57.45 56.87 3hsf n PHE 48 Cb 0.40 -0.75 -0.01 0.00 -0.01 0.00 0.00 39.48 39.11 3hsf n PHE 48 CO 0.00 0.00 0.00 1.63 1.01 0.00 0.00 176.76 179.40 3hsf n LYS 49 N -2.95 0.04 -3.24 -1.08 5.02 -1.26 -4.71 118.16 109.99 3hsf n LYS 49 Ca 0.16 0.01 -0.24 0.00 -2.02 0.00 0.00 58.31 56.22 3hsf n LYS 49 Cb 0.56 -0.96 -0.07 0.00 -0.02 0.00 0.00 35.03 34.55 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 -2.64 0.82 -3.90 2.13 8.25 -1.26 -5.06 115.22 113.56 3hsf n HIS 50 Ca -0.03 -3.74 -0.11 0.00 -0.26 0.00 0.00 57.72 53.57 3hsf n HIS 50 Cb 0.53 -0.41 -0.13 0.00 1.12 0.00 0.00 29.99 31.10 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 -1.67 0.07 0.41 0.41 0.15 -1.26 -5.12 113.70 106.69 3hsf s SER 51 Ca 0.37 -0.15 0.06 0.00 0.70 0.00 0.00 55.95 56.93 3hsf s SER 51 Cb 0.18 0.04 -0.07 0.00 -1.71 0.00 0.00 66.02 64.46 3hsf s SER 51 CO -0.08 -0.10 0.02 0.20 1.20 0.00 0.00 173.24 174.47 3hsf s ASN 52 N -0.48 3.64 0.49 5.45 0.02 -1.26 -4.75 114.94 118.05 3hsf s ASN 52 Ca -0.05 -1.41 0.21 0.00 -1.02 0.00 0.00 52.86 50.59 3hsf s ASN 52 Cb -0.03 -0.24 1.26 0.00 0.02 0.00 0.00 41.25 42.26 3hsf s ASN 52 CO -0.00 -0.53 1.98 2.19 0.02 0.00 0.00 177.10 180.76 3hsf h PHE 53 N 1.78 0.18 -0.41 2.20 -5.15 -1.99 -0.62 116.94 112.93 3hsf h PHE 53 Ca -0.43 0.01 -0.10 0.00 -0.20 0.00 0.00 57.97 57.24 3hsf h PHE 53 Cb 1.25 -0.06 -0.01 0.00 0.22 0.00 0.00 35.95 37.35 3hsf h PHE 53 CO 0.80 0.07 -0.15 0.00 -2.00 0.00 0.00 178.31 177.04 3hsf h ALA 54 N 1.71 0.57 0.00 12.09 0.00 -2.00 -2.30 119.26 129.33 3hsf h ALA 54 Ca 0.28 -0.35 -0.05 0.00 0.00 0.00 0.00 54.91 54.80 3hsf h ALA 54 Cb 0.90 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 18.54 3hsf h ALA 54 CO -0.04 0.48 -0.22 1.03 0.00 0.00 0.00 179.25 180.50 3hsf h SER 55 N 0.64 0.00 -0.06 0.00 0.87 -1.53 -2.30 113.55 111.16 3hsf h SER 55 Ca 0.10 0.00 -0.23 0.00 -1.23 0.00 0.00 61.79 60.43 3hsf h SER 55 Cb 0.69 0.00 0.01 0.00 -0.44 0.00 0.00 62.40 62.66 3hsf h SER 55 CO 0.05 0.22 -0.83 0.15 -0.53 0.00 0.00 176.83 175.90 3hsf h PHE 56 N 0.00 1.00 0.00 2.24 3.57 -1.01 -2.55 116.94 120.19 3hsf h PHE 56 Ca -0.00 -0.46 -0.11 0.00 3.53 0.00 0.00 57.97 60.93 3hsf h PHE 56 Cb 0.69 -0.15 -0.02 0.00 2.79 0.00 0.00 35.95 39.27 3hsf h PHE 56 CO 0.00 1.29 -0.52 0.28 -2.23 0.00 0.00 178.31 177.13 3hsf h VAL 57 N 0.48 1.11 0.00 1.41 2.07 -1.24 -2.67 116.25 117.41 3hsf h VAL 57 Ca -0.06 -1.98 -0.00 0.00 0.82 0.00 0.00 66.70 65.47 3hsf h VAL 57 Cb 1.45 2.16 0.00 0.00 -1.52 0.00 0.00 31.29 33.38 3hsf h VAL 57 CO 0.17 0.51 -0.00 0.03 0.02 0.00 0.00 177.57 178.30 3hsf h ARG 58 N 0.00 -0.01 -0.74 1.57 3.08 -1.37 -2.41 114.38 114.50 3hsf h ARG 58 Ca -0.01 0.00 -0.01 0.00 0.07 0.00 0.00 59.98 60.04 3hsf h ARG 58 Cb 1.12 0.00 -0.04 0.00 0.08 0.00 0.00 29.97 31.13 3hsf h ARG 58 CO 0.07 0.64 0.44 1.96 -1.07 0.00 0.00 179.97 182.00 3hsf h GLN 59 N -0.65 1.02 -0.42 0.04 1.08 -1.51 -1.55 115.11 113.11 3hsf h GLN 59 Ca -0.00 -0.10 -0.00 0.00 -1.45 0.00 0.00 58.65 57.10 3hsf h GLN 59 Cb 0.65 -0.21 -0.02 0.00 -0.05 0.00 0.00 27.48 27.85 3hsf h GLN 59 CO 0.00 0.73 0.26 -0.07 -0.95 0.00 0.00 178.83 178.80 3hsf h LEU 60 N 1.02 0.50 -1.24 1.46 3.38 -1.52 -1.72 115.31 117.19 3hsf h LEU 60 Ca 0.27 -0.04 0.00 0.00 0.09 0.00 0.00 57.88 58.19 3hsf h LEU 60 Cb -0.01 -0.13 0.00 0.00 0.09 0.00 0.00 40.66 40.61 3hsf h LEU 60 CO -0.05 0.40 0.00 0.78 0.09 0.00 0.00 178.44 179.66 3hsf h ASN 61 N 0.56 0.00 1.04 -0.43 2.35 -1.09 -1.76 115.58 116.26 3hsf h ASN 61 Ca 0.15 0.00 -0.13 0.00 -0.55 0.00 0.00 56.30 55.78 3hsf h ASN 61 Cb -0.02 0.00 -0.02 0.00 0.05 0.00 0.00 38.32 38.33 3hsf h ASN 61 CO -0.03 0.00 -1.02 -0.03 -1.65 0.00 0.00 177.43 174.70 3hsf h MET 62 N 0.00 0.00 0.02 0.81 4.05 -0.42 -3.39 114.93 116.00 3hsf h MET 62 Ca 0.00 0.00 -0.32 0.00 -0.28 0.00 0.00 59.70 59.10 3hsf h MET 62 Cb 0.47 0.00 -0.04 0.00 -0.80 0.00 0.00 31.60 31.22 3hsf h MET 62 CO 0.00 0.34 -1.75 0.66 0.23 0.00 0.00 176.91 176.39 3hsf n TYR 63 N -3.00 0.76 0.00 1.39 4.01 -0.85 -4.99 117.16 114.48 3hsf n TYR 63 Ca -0.04 0.29 0.00 0.00 -0.16 0.00 0.00 57.90 57.98 3hsf n TYR 63 Cb 0.77 -1.08 0.00 0.00 -0.31 0.00 0.00 39.34 38.72 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 1.52 -1.77 2.88 2.72 0.00 -0.90 -5.13 105.19 104.51 3hsf n GLY 64 Ca -0.38 0.65 -0.16 0.00 0.00 0.00 0.00 46.02 46.12 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 0.38 -0.06 1.61 0.52 -0.71 -4.62 118.94 116.06 3hsf s TRP 65 Ca 0.00 -0.05 0.01 0.00 0.02 0.00 0.00 56.10 56.07 3hsf s TRP 65 Cb 0.00 -0.35 0.02 0.00 -1.15 0.00 0.00 33.47 31.99 3hsf s TRP 65 CO 0.00 -0.08 -0.05 -1.01 0.02 0.00 0.00 176.95 175.83 3hsf s HIS 66 N 0.49 0.91 0.25 -1.98 3.76 -1.06 -4.35 115.29 113.32 3hsf s HIS 66 Ca -0.05 -0.31 -0.24 0.00 -0.15 0.00 0.00 55.06 54.31 3hsf s HIS 66 Cb -0.08 -0.81 -0.09 0.00 1.11 0.00 0.00 32.58 32.70 3hsf s HIS 66 CO -0.01 -0.27 0.84 0.15 -0.85 0.00 0.00 174.74 174.60 3hsf s LYS 67 N 1.19 4.50 -0.13 1.40 1.02 -1.26 -2.29 119.74 124.17 3hsf s LYS 67 Ca -0.06 1.16 -0.30 0.00 0.02 0.00 0.00 55.97 56.79 3hsf s LYS 67 Cb -0.14 -2.95 0.11 0.00 -0.52 0.00 0.00 37.83 34.34 3hsf s LYS 67 CO -0.02 0.39 0.93 0.54 -0.92 0.00 0.00 175.35 176.27 3hsf s VAL 68 N -1.47 0.00 0.14 3.17 0.11 -1.25 -4.96 120.40 116.14 3hsf s VAL 68 Ca 0.44 0.00 0.00 0.00 -2.93 0.00 0.00 61.98 59.49 3hsf s VAL 68 Cb -0.19 -1.00 0.00 0.00 -1.53 0.00 0.00 36.38 33.66 3hsf s VAL 68 CO 0.24 0.00 0.00 1.67 -3.33 0.00 0.00 175.10 173.68 3hsf n GLN 69 N 0.67 0.00 -3.12 1.54 7.27 -1.26 -4.49 117.38 117.99 3hsf n GLN 69 Ca -0.12 0.00 0.04 0.00 0.07 0.00 0.00 57.00 57.00 3hsf n GLN 69 Cb 0.58 0.00 -0.00 0.00 2.41 0.00 0.00 30.24 33.23 3hsf n GLN 69 CO 0.00 0.00 0.00 0.34 0.07 0.00 0.00 177.06 177.47 3hsf s ASP 70 N -3.85 -0.82 0.18 1.69 2.15 -1.26 -5.15 116.67 109.61 3hsf s ASP 70 Ca 0.00 0.02 0.00 0.00 0.43 0.00 0.00 52.55 53.00 3hsf s ASP 70 Cb 0.00 1.44 0.00 0.00 -0.30 0.00 0.00 42.92 44.06 3hsf s ASP 70 CO 0.00 -0.14 0.00 1.33 -0.17 0.00 0.00 175.17 176.19 3hsf n VAL 71 N 5.01 0.00 -3.55 1.11 0.24 -1.26 -4.47 118.33 115.41 3hsf n VAL 71 Ca 0.08 0.00 -0.40 0.00 -2.04 0.00 0.00 64.34 61.98 3hsf n VAL 71 Cb 0.57 0.00 -0.11 0.00 -1.47 0.00 0.00 33.84 32.83 3hsf n VAL 71 CO 0.00 0.00 0.00 -0.54 -2.14 0.00 0.00 176.83 174.15 3hsf s LYS 72 N 0.00 3.54 -1.26 7.34 -0.14 -1.26 -5.00 119.74 122.96 3hsf s LYS 72 Ca 0.00 -0.61 -0.09 0.00 -1.36 0.00 0.00 55.97 53.91 3hsf s LYS 72 Cb 0.00 -3.76 0.18 0.00 -1.68 0.00 0.00 37.83 32.57 3hsf s LYS 72 CO 0.00 -0.40 1.81 -1.13 -0.76 0.00 0.00 175.35 174.87 3hsf n SER 73 N 5.08 5.21 -1.37 2.83 3.41 -1.26 -4.71 113.62 122.81 3hsf n SER 73 Ca -0.13 -3.13 0.05 0.00 -0.26 0.00 0.00 58.87 55.40 3hsf n SER 73 Cb 0.50 -1.47 0.26 0.00 -0.26 0.00 0.00 64.21 63.25 3hsf n SER 73 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 3hsf n GLY 74 N 2.75 2.36 2.65 5.00 0.00 -1.26 -4.50 105.19 112.19 3hsf n GLY 74 Ca 0.38 -0.60 -0.04 0.00 0.00 0.00 0.00 46.02 45.76 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 0.47 -1.01 -3.15 1.61 3.41 -1.26 -5.13 113.62 108.56 3hsf n SER 75 Ca 0.18 -1.51 0.05 0.00 -0.26 0.00 0.00 58.87 57.33 3hsf n SER 75 Cb 0.83 0.59 -0.00 0.00 -0.26 0.00 0.00 64.21 65.37 3hsf n SER 75 CO 0.00 0.00 0.00 -0.32 -0.16 0.00 0.00 175.04 174.56 3hsf s MET 76 N 0.00 0.40 0.30 4.33 0.00 -1.26 -5.16 119.30 117.91 3hsf s MET 76 Ca 0.24 0.51 -0.05 0.00 0.00 0.00 0.00 55.69 56.40 3hsf s MET 76 Cb 0.22 0.26 0.08 0.00 0.00 0.00 0.00 34.83 35.38 3hsf s MET 76 CO -0.08 -0.64 0.19 1.28 0.00 0.00 0.00 175.02 175.77 3hsf n LEU 77 N 5.35 0.00 -2.47 4.11 4.77 -1.26 -4.74 117.00 122.77 3hsf n LEU 77 Ca 0.03 -0.20 -0.00 0.00 -0.03 0.00 0.00 56.01 55.81 3hsf n LEU 77 Cb 0.54 -0.21 0.00 0.00 -2.33 0.00 0.00 43.42 41.42 3hsf n LEU 77 CO -0.07 -1.64 -0.39 -1.20 -1.33 0.00 0.00 177.39 172.76 3hsf n SER 78 N -3.54 -6.82 -3.67 -1.43 7.64 -1.26 -5.07 113.62 99.47 3hsf n SER 78 Ca 0.03 1.13 -0.14 0.00 1.01 0.00 0.00 58.87 60.91 3hsf n SER 78 Cb 0.13 -4.47 -0.08 0.00 -1.01 0.00 0.00 64.21 58.77 3hsf n SER 78 CO 0.00 0.00 0.00 0.20 -3.01 0.00 0.00 175.04 172.23 3hsf s ASN 79 N -1.33 -0.64 0.16 6.43 0.01 -1.26 -5.04 114.94 113.26 3hsf s ASN 79 Ca 0.01 1.24 -0.12 0.00 -0.71 0.00 0.00 52.86 53.27 3hsf s ASN 79 Cb -0.00 1.25 0.04 0.00 0.41 0.00 0.00 41.25 42.95 3hsf s ASN 79 CO 0.63 -0.21 1.64 0.78 -1.51 0.00 0.00 177.10 178.42 3hsf h ASN 80 N 5.18 0.85 -2.98 -1.22 2.35 -2.01 -3.46 115.58 114.30 3hsf h ASN 80 Ca -0.28 -0.27 -0.40 0.00 -0.55 0.00 0.00 56.30 54.80 3hsf h ASN 80 Cb 1.17 -0.23 -0.03 0.00 0.05 0.00 0.00 38.32 39.28 3hsf h ASN 80 CO 0.12 0.91 -0.50 0.47 -1.65 0.00 0.00 177.43 176.77 3hsf n ASP 81 N -4.36 -5.66 -2.33 5.81 8.00 -1.26 -4.80 116.55 111.94 3hsf n ASP 81 Ca 0.02 0.04 -0.02 0.00 0.71 0.00 0.00 54.79 55.53 3hsf n ASP 81 Cb 0.27 -4.74 0.07 0.00 -0.02 0.00 0.00 41.12 36.71 3hsf n ASP 81 CO 0.00 0.00 0.00 -1.54 -0.39 0.00 0.00 177.20 175.27 3hsf n SER 82 N -1.95 -0.69 -3.40 -2.24 3.41 -1.26 -5.03 113.62 102.45 3hsf n SER 82 Ca -0.23 -2.13 -0.27 0.00 -0.26 0.00 0.00 58.87 55.98 3hsf n SER 82 Cb 0.68 0.35 -0.10 0.00 -0.26 0.00 0.00 64.21 64.87 3hsf n SER 82 CO 0.00 0.00 0.00 -0.13 -0.16 0.00 0.00 175.04 174.75 3hsf s ARG 83 N -0.62 0.76 -0.50 4.33 0.52 -1.26 -4.39 118.95 117.79 3hsf s ARG 83 Ca 0.12 -1.76 -0.27 0.00 -0.52 0.00 0.00 55.73 53.30 3hsf s ARG 83 Cb 0.34 -1.32 0.03 0.00 0.52 0.00 0.00 34.95 34.52 3hsf s ARG 83 CO -0.09 -1.32 1.02 -1.58 0.02 0.00 0.00 175.30 173.35 3hsf s TRP 84 N 0.49 2.82 0.19 -0.53 0.52 -1.14 -4.89 118.94 116.39 3hsf s TRP 84 Ca 0.27 0.39 -0.25 0.00 0.02 0.00 0.00 56.10 56.53 3hsf s TRP 84 Cb -0.07 -4.19 -0.08 0.00 -1.15 0.00 0.00 33.47 27.98 3hsf s TRP 84 CO -0.11 -1.27 0.79 -1.21 0.02 0.00 0.00 176.95 175.17 3hsf s GLU 85 N 4.16 4.55 -0.54 4.98 8.01 -1.26 -2.20 118.70 136.40 3hsf s GLU 85 Ca 0.39 1.16 0.04 0.00 0.01 0.00 0.00 54.97 56.57 3hsf s GLU 85 Cb -0.09 -3.18 0.14 0.00 -4.31 0.00 0.00 34.13 26.68 3hsf s GLU 85 CO 0.26 0.53 0.30 -0.06 0.01 0.00 0.00 175.26 176.30 3hsf s PHE 86 N -1.23 3.06 0.60 1.61 0.40 -0.52 -3.81 117.98 118.09 3hsf s PHE 86 Ca 0.38 -3.10 -0.14 0.00 -0.60 0.00 0.00 56.93 53.48 3hsf s PHE 86 Cb -0.22 -2.66 -0.04 0.00 0.51 0.00 0.00 43.02 40.61 3hsf s PHE 86 CO 0.26 -0.71 1.03 -2.00 0.70 0.00 0.00 175.22 174.49 3hsf s GLU 87 N -0.40 3.52 -0.28 0.44 2.12 -0.97 -2.28 118.70 120.85 3hsf s GLU 87 Ca 0.19 0.95 0.01 0.00 0.36 0.00 0.00 54.97 56.47 3hsf s GLU 87 Cb -0.22 -2.07 0.15 0.00 0.26 0.00 0.00 34.13 32.25 3hsf s GLU 87 CO -0.03 -0.63 0.37 1.21 -0.54 0.00 0.00 175.26 175.63 3hsf s ASN 88 N -3.48 0.78 -0.04 -1.70 2.47 -1.26 -2.56 114.94 109.15 3hsf s ASN 88 Ca 0.59 -0.43 -0.03 0.00 0.42 0.00 0.00 52.86 53.41 3hsf s ASN 88 Cb -0.12 0.91 0.01 0.00 -1.45 0.00 0.00 41.25 40.60 3hsf s ASN 88 CO 0.44 -0.36 0.07 1.21 -3.72 0.00 0.00 177.10 174.74 3hsf n GLU 89 N 5.34 -4.95 0.00 0.43 2.13 -1.26 -4.86 120.64 117.47 3hsf n GLU 89 Ca -0.01 3.64 0.00 0.00 0.66 0.00 0.00 57.16 61.45 3hsf n GLU 89 Cb 0.48 -4.75 0.00 0.00 0.27 0.00 0.00 31.44 27.45 3hsf n GLU 89 CO 0.00 0.00 0.00 2.89 -0.41 0.00 0.00 177.13 179.61 3hsf n ARG 90 N 1.76 2.85 -1.49 5.31 1.85 -1.26 -4.93 116.66 120.75 3hsf n ARG 90 Ca -0.12 0.00 -0.27 0.00 -1.00 0.00 0.00 57.85 56.47 3hsf n ARG 90 Cb 0.18 0.00 -0.06 0.00 -1.05 0.00 0.00 32.46 31.53 3hsf n ARG 90 CO 0.00 0.00 0.00 -2.39 -0.01 0.00 0.00 177.63 175.23 3hsf n HIS 91 N 0.00 1.55 -0.67 2.89 1.44 -1.26 -5.28 115.22 113.88 3hsf n HIS 91 Ca 0.00 -1.96 0.00 0.00 -2.01 0.00 0.00 57.72 53.75 3hsf n HIS 91 Cb 0.00 -1.42 0.00 0.00 0.12 0.00 0.00 29.99 28.69 3hsf n HIS 91 CO 0.00 0.00 0.00 0.00 -2.81 0.00 0.00 176.34 173.53