#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3hsf s ARG 2 N 0.00 3.00 -0.22 0.00 0.52 -1.26 -5.05 118.95 115.95 3hsf s ARG 2 Ca 0.00 -3.26 -0.29 0.00 -0.52 0.00 0.00 55.73 51.66 3hsf s ARG 2 Cb 0.00 -3.79 -0.01 0.00 0.52 0.00 0.00 34.95 31.67 3hsf s ARG 2 CO 0.00 -1.26 1.32 -1.25 0.02 0.00 0.00 175.30 174.13 3hsf s PRO 3 N -1.30 4.07 0.55 3.54 0.04 -1.26 -4.88 135.00 135.75 3hsf s PRO 3 Ca 0.26 1.52 0.30 0.00 0.04 0.00 0.00 61.00 63.12 3hsf s PRO 3 Cb -0.07 -3.84 1.57 0.00 0.04 0.00 0.00 34.50 32.20 3hsf s PRO 3 CO -0.13 -0.92 2.11 0.00 0.04 0.00 0.00 177.00 178.10 3hsf h ALA 4 N 8.90 1.25 -0.13 8.56 0.00 -2.00 -2.67 119.26 133.16 3hsf h ALA 4 Ca -0.27 -0.08 -0.11 0.00 0.00 0.00 0.00 54.91 54.45 3hsf h ALA 4 Cb 1.11 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.89 3hsf h ALA 4 CO 1.00 0.11 -0.34 0.35 0.00 0.00 0.00 179.25 180.37 3hsf h PHE 5 N 0.00 0.59 -0.51 0.00 3.57 -1.99 -2.61 116.94 116.00 3hsf h PHE 5 Ca -0.00 -0.23 -0.07 0.00 3.53 0.00 0.00 57.97 61.20 3hsf h PHE 5 Cb 0.29 -0.10 -0.02 0.00 2.79 0.00 0.00 35.95 38.90 3hsf h PHE 5 CO 0.00 0.96 0.02 0.28 -2.23 0.00 0.00 178.31 177.34 3hsf h VAL 6 N 0.06 1.25 0.39 1.41 2.07 -1.90 -0.18 116.25 119.35 3hsf h VAL 6 Ca -0.00 -1.01 -0.02 0.00 0.82 0.00 0.00 66.70 66.49 3hsf h VAL 6 Cb 0.95 0.83 0.00 0.00 -1.52 0.00 0.00 31.29 31.55 3hsf h VAL 6 CO 0.07 0.36 -0.19 0.78 0.02 0.00 0.00 177.57 178.62 3hsf h ASN 7 N 0.79 -0.44 0.56 0.57 4.21 -1.47 -1.19 115.58 118.61 3hsf h ASN 7 Ca 0.16 0.00 0.00 0.00 1.21 0.00 0.00 56.30 57.67 3hsf h ASN 7 Cb 0.45 0.11 0.00 0.00 -1.12 0.00 0.00 38.32 37.76 3hsf h ASN 7 CO 0.02 -0.30 0.00 0.07 -1.29 0.00 0.00 177.43 175.93 3hsf h LYS 8 N -0.54 0.00 0.00 0.81 2.10 -1.33 -2.04 116.57 115.57 3hsf h LYS 8 Ca -0.05 0.00 -0.12 0.00 -2.00 0.00 0.00 60.65 58.48 3hsf h LYS 8 Cb 0.41 0.00 -0.02 0.00 -0.90 0.00 0.00 32.23 31.72 3hsf h LYS 8 CO 0.09 0.00 -0.56 1.25 -2.00 0.00 0.00 179.45 178.22 3hsf h LEU 9 N 0.00 0.00 -4.80 7.07 5.85 0.21 -3.20 115.31 120.44 3hsf h LEU 9 Ca 0.00 0.00 -0.54 0.00 0.84 0.00 0.00 57.88 58.18 3hsf h LEU 9 Cb 0.28 0.00 -0.15 0.00 0.37 0.00 0.00 40.66 41.16 3hsf h LEU 9 CO 0.00 0.56 0.97 0.79 -0.34 0.00 0.00 178.44 180.42 3hsf n TRP 10 N -3.80 1.75 0.00 1.25 5.03 -0.77 -2.57 117.44 118.33 3hsf n TRP 10 Ca -0.01 -2.17 0.00 0.00 3.03 0.00 0.00 57.50 58.35 3hsf n TRP 10 Cb 0.58 -1.56 0.00 0.00 -1.03 0.00 0.00 31.31 29.31 3hsf n TRP 10 CO 0.00 0.00 0.00 0.43 -0.03 0.00 0.00 177.69 178.09 3hsf n SER 11 N 1.33 0.00 0.04 -0.99 7.64 -1.21 -4.80 113.62 115.63 3hsf n SER 11 Ca 0.53 0.00 -0.08 0.00 1.01 0.00 0.00 58.87 60.33 3hsf n SER 11 Cb 0.49 0.30 -0.13 0.00 -1.01 0.00 0.00 64.21 63.87 3hsf n SER 11 CO 0.00 0.00 0.00 -0.03 -3.01 0.00 0.00 175.04 172.00 3hsf h MET 12 N 0.00 0.02 -0.35 1.43 1.85 -1.65 -3.20 114.93 113.02 3hsf h MET 12 Ca 0.00 -0.03 0.00 0.00 -0.61 0.00 0.00 59.70 59.06 3hsf h MET 12 Cb 0.00 0.01 0.00 0.00 0.43 0.00 0.00 31.60 32.04 3hsf h MET 12 CO 0.00 0.88 0.00 0.28 -0.40 0.00 0.00 176.91 177.67 3hsf n VAL 13 N -3.28 0.47 0.21 -5.77 0.31 -1.06 -4.18 118.33 105.02 3hsf n VAL 13 Ca -0.05 -0.48 0.16 0.00 -0.01 0.00 0.00 64.34 63.97 3hsf n VAL 13 Cb 0.97 0.25 0.81 0.00 -0.91 0.00 0.00 33.84 34.97 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 2.13 0.00 0.00 4.52 4.21 -1.78 -3.44 115.58 121.22 3hsf h ASN 14 Ca 0.00 0.00 0.00 0.00 1.21 0.00 0.00 56.30 57.51 3hsf h ASN 14 Cb 0.49 0.00 0.00 0.00 -1.12 0.00 0.00 38.32 37.69 3hsf h ASN 14 CO 0.00 0.00 0.00 -0.67 -1.29 0.00 0.00 177.43 175.47 3hsf n ASP 15 N -3.92 -1.18 -0.01 5.81 2.03 -1.26 -4.82 116.55 113.20 3hsf n ASP 15 Ca 0.01 0.00 -0.21 0.00 0.52 0.00 0.00 54.79 55.11 3hsf n ASP 15 Cb 0.30 -1.14 -0.14 0.00 -0.72 0.00 0.00 41.12 39.42 3hsf n ASP 15 CO 0.00 0.00 0.00 1.17 -1.92 0.00 0.00 177.20 176.45 3hsf n LYS 16 N -1.86 0.75 0.02 -0.67 4.81 -1.26 -3.06 118.16 116.90 3hsf n LYS 16 Ca 0.00 0.26 -0.21 0.00 -0.87 0.00 0.00 58.31 57.49 3hsf n LYS 16 Cb 0.05 -1.70 -0.14 0.00 0.02 0.00 0.00 35.03 33.27 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 0.06 0.45 -1.56 3.14 4.64 -1.91 -3.36 113.55 115.01 3hsf h SER 17 Ca -0.44 -0.89 -0.71 0.00 -0.47 0.00 0.00 61.79 59.28 3hsf h SER 17 Cb 2.02 -0.15 -0.30 0.00 -0.31 0.00 0.00 62.40 63.67 3hsf h SER 17 CO 0.07 1.78 0.77 0.59 -0.87 0.00 0.00 176.83 179.17 3hsf n ASN 18 N -3.49 7.24 0.03 4.97 3.02 -1.26 -4.70 115.26 121.07 3hsf n ASN 18 Ca -0.29 -3.81 0.03 0.00 -0.03 0.00 0.00 54.58 50.48 3hsf n ASN 18 Cb 1.06 -0.95 0.41 0.00 -0.61 0.00 0.00 39.78 39.68 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 2.58 0.47 -0.92 3.52 4.81 -1.69 -1.87 114.58 121.48 3hsf h GLU 19 Ca 0.55 -0.05 -0.52 0.00 -0.13 0.00 0.00 59.36 59.21 3hsf h GLU 19 Cb 0.44 -0.09 -0.29 0.00 0.63 0.00 0.00 28.75 29.44 3hsf h GLU 19 CO 1.41 0.38 0.59 0.36 -0.73 0.00 0.00 179.01 181.03 3hsf n LYS 20 N -4.41 2.34 0.07 1.92 2.85 -1.26 -4.61 118.16 115.06 3hsf n LYS 20 Ca 0.02 -3.13 0.00 0.00 -1.05 0.00 0.00 58.31 54.15 3hsf n LYS 20 Cb 0.12 -2.17 0.00 0.00 -0.65 0.00 0.00 35.03 32.34 3hsf n LYS 20 CO 0.00 0.00 0.00 1.19 -0.05 0.00 0.00 177.40 178.54 3hsf n PHE 21 N -1.08 -1.57 -4.42 5.58 3.72 -0.90 -4.97 117.46 113.82 3hsf n PHE 21 Ca 0.57 0.30 -0.24 0.00 -0.05 0.00 0.00 57.45 58.03 3hsf n PHE 21 Cb 1.35 0.80 -0.09 0.00 -0.94 0.00 0.00 39.48 40.60 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 -1.45 2.66 -0.21 4.37 2.07 -0.76 -4.56 121.20 123.32 3hsf s ILE 22 Ca 0.00 -2.19 -0.34 0.00 -1.41 0.00 0.00 60.65 56.71 3hsf s ILE 22 Cb 0.00 -2.56 0.15 0.00 0.13 0.00 0.00 42.46 40.17 3hsf s ILE 22 CO 0.00 -0.32 1.22 -1.38 -1.91 0.00 0.00 174.94 172.55 3hsf s HIS 23 N -2.49 -0.13 0.89 3.50 -3.43 -1.24 -4.41 115.29 107.97 3hsf s HIS 23 Ca 0.32 0.12 -0.13 0.00 -0.80 0.00 0.00 55.06 54.56 3hsf s HIS 23 Cb -0.03 0.51 0.13 0.00 -1.43 0.00 0.00 32.58 31.76 3hsf s HIS 23 CO 0.17 -0.18 1.19 -1.58 -2.00 0.00 0.00 174.74 172.34 3hsf s TRP 24 N -2.06 2.44 0.81 0.38 0.52 -1.26 -2.30 118.94 117.47 3hsf s TRP 24 Ca 0.08 0.69 -0.08 0.00 0.02 0.00 0.00 56.10 56.82 3hsf s TRP 24 Cb -0.01 -3.58 0.14 0.00 -1.15 0.00 0.00 33.47 28.87 3hsf s TRP 24 CO -0.05 -2.22 1.12 -1.12 0.02 0.00 0.00 176.95 174.70 3hsf s SER 25 N -4.44 3.97 0.18 2.95 0.01 0.01 -4.72 113.70 111.66 3hsf s SER 25 Ca 0.65 0.02 -0.11 0.00 1.31 0.00 0.00 55.95 57.83 3hsf s SER 25 Cb -0.11 -0.33 0.09 0.00 0.21 0.00 0.00 66.02 65.89 3hsf s SER 25 CO 0.51 -2.14 1.74 0.74 0.41 0.00 0.00 173.24 174.51 3hsf h THR 26 N -0.96 1.23 0.00 1.44 2.02 -1.97 -2.28 112.91 112.39 3hsf h THR 26 Ca -0.41 -0.73 -0.08 0.00 0.77 0.00 0.00 66.41 65.96 3hsf h THR 26 Cb 1.26 0.52 -0.01 0.00 -1.74 0.00 0.00 68.15 68.18 3hsf h THR 26 CO 0.43 0.29 -0.39 -1.28 0.37 0.00 0.00 175.52 174.93 3hsf h SER 27 N 0.90 0.00 -0.67 4.18 0.87 -1.96 -3.47 113.55 113.40 3hsf h SER 27 Ca 0.21 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.77 3hsf h SER 27 Cb 0.20 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.16 3hsf h SER 27 CO -0.02 0.39 0.00 0.61 -0.53 0.00 0.00 176.83 177.28 3hsf n GLY 28 N 0.24 0.94 1.41 5.77 0.00 -0.86 -4.98 105.19 107.71 3hsf n GLY 28 Ca -0.00 -0.55 0.02 0.00 0.00 0.00 0.00 46.02 45.49 3hsf n GLY 28 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11 3hsf n GLU 29 N -0.47 0.01 -3.64 1.61 2.13 -1.26 -4.92 120.64 114.10 3hsf n GLU 29 Ca 0.00 -1.81 -0.06 0.00 0.66 0.00 0.00 57.16 55.95 3hsf n GLU 29 Cb 0.39 0.09 -0.07 0.00 0.27 0.00 0.00 31.44 32.12 3hsf n GLU 29 CO 0.00 0.00 0.00 0.45 -0.41 0.00 0.00 177.13 177.17 3hsf s SER 30 N -1.81 -0.22 0.37 4.31 0.15 -1.26 -4.50 113.70 110.74 3hsf s SER 30 Ca 0.27 0.39 -0.09 0.00 0.70 0.00 0.00 55.95 57.23 3hsf s SER 30 Cb 0.31 0.38 -0.06 0.00 -1.71 0.00 0.00 66.02 64.95 3hsf s SER 30 CO -0.14 -0.09 0.70 -0.63 1.20 0.00 0.00 173.24 174.28 3hsf s ILE 31 N -0.09 4.87 -0.03 6.45 1.01 -0.74 -0.81 121.20 131.86 3hsf s ILE 31 Ca 0.05 0.42 -0.01 0.00 0.00 0.00 0.00 60.65 61.12 3hsf s ILE 31 Cb -0.04 -3.74 0.03 0.00 0.01 0.00 0.00 42.46 38.72 3hsf s ILE 31 CO -0.10 -0.46 0.06 -0.69 0.00 0.00 0.00 174.94 173.74 3hsf s VAL 32 N -2.29 -0.07 -0.35 2.92 1.01 -0.97 -2.04 120.40 118.61 3hsf s VAL 32 Ca 0.49 0.25 0.01 0.00 0.00 0.00 0.00 61.98 62.72 3hsf s VAL 32 Cb -0.10 -0.13 0.11 0.00 0.00 0.00 0.00 36.38 36.26 3hsf s VAL 32 CO 0.31 0.10 0.12 -0.69 0.00 0.00 0.00 175.10 174.94 3hsf s VAL 33 N 1.28 1.43 0.28 2.92 1.01 -1.07 -3.71 120.40 122.54 3hsf s VAL 33 Ca -0.07 -1.95 0.21 0.00 0.00 0.00 0.00 61.98 60.17 3hsf s VAL 33 Cb -0.13 -2.06 0.19 0.00 0.00 0.00 0.00 36.38 34.39 3hsf s VAL 33 CO -0.04 -0.70 1.87 1.55 0.00 0.00 0.00 175.10 177.79 3hsf h PRO 34 N 7.65 0.00 -3.01 2.72 0.13 -1.86 -2.15 132.00 135.48 3hsf h PRO 34 Ca -0.08 0.00 -0.62 0.00 -0.87 0.00 0.00 66.00 64.43 3hsf h PRO 34 Cb 1.00 0.00 -0.41 0.00 0.13 0.00 0.00 31.00 31.72 3hsf h PRO 34 CO 0.50 0.27 -0.70 -0.80 -0.23 0.00 0.00 178.00 177.04 3hsf s ASN 35 N -6.39 3.86 0.40 1.44 0.01 -1.26 -3.65 114.94 109.34 3hsf s ASN 35 Ca -0.01 -3.16 0.28 0.00 -0.71 0.00 0.00 52.86 49.26 3hsf s ASN 35 Cb 0.12 -1.27 1.06 0.00 0.41 0.00 0.00 41.25 41.57 3hsf s ASN 35 CO 0.65 -0.19 1.82 -0.09 -1.51 0.00 0.00 177.10 177.79 3hsf h ARG 36 N 6.11 0.00 0.00 -0.60 1.12 -1.94 -2.47 114.38 116.60 3hsf h ARG 36 Ca 0.06 0.00 -0.13 0.00 -1.11 0.00 0.00 59.98 58.81 3hsf h ARG 36 Cb 0.86 0.00 -0.02 0.00 -0.01 0.00 0.00 29.97 30.80 3hsf h ARG 36 CO 0.58 0.00 -1.10 1.05 -3.11 0.00 0.00 179.97 177.39 3hsf h GLU 37 N 0.00 0.00 0.03 0.20 4.11 -1.95 -3.32 114.58 113.65 3hsf h GLU 37 Ca 0.00 0.00 -0.31 0.00 0.07 0.00 0.00 59.36 59.12 3hsf h GLU 37 Cb 0.54 0.00 -0.04 0.00 0.50 0.00 0.00 28.75 29.75 3hsf h GLU 37 CO 0.00 0.30 -1.79 -2.13 0.07 0.00 0.00 179.01 175.46 3hsf n ARG 38 N -2.95 0.67 0.07 1.06 0.63 -1.14 -3.61 116.66 111.38 3hsf n ARG 38 Ca -0.05 0.29 -0.03 0.00 -0.92 0.00 0.00 57.85 57.14 3hsf n ARG 38 Cb 0.77 -1.77 -0.01 0.00 0.45 0.00 0.00 32.46 31.89 3hsf n ARG 38 CO 0.00 0.00 0.00 0.35 -2.51 0.00 0.00 177.63 175.47 3hsf h PHE 39 N 0.02 -0.17 -0.64 -0.14 3.57 -1.59 -2.75 116.94 115.24 3hsf h PHE 39 Ca -0.32 -0.00 0.13 0.00 3.53 0.00 0.00 57.97 61.31 3hsf h PHE 39 Cb 2.02 0.06 -0.11 0.00 2.79 0.00 0.00 35.95 40.71 3hsf h PHE 39 CO 0.02 -0.11 0.02 0.28 -2.23 0.00 0.00 178.31 176.29 3hsf h VAL 40 N -0.19 0.49 -0.48 1.41 2.07 -1.78 0.20 116.25 117.96 3hsf h VAL 40 Ca -0.02 -0.05 0.10 0.00 0.82 0.00 0.00 66.70 67.55 3hsf h VAL 40 Cb 0.14 0.34 -0.10 0.00 -1.52 0.00 0.00 31.29 30.15 3hsf h VAL 40 CO 0.03 0.02 -0.22 -0.61 0.02 0.00 0.00 177.57 176.81 3hsf h GLN 41 N 0.13 -0.11 -0.80 1.57 5.75 -1.61 -2.76 115.11 117.28 3hsf h GLN 41 Ca 0.34 0.01 -0.51 0.00 -0.15 0.00 0.00 58.65 58.33 3hsf h GLN 41 Cb 0.55 0.03 -0.42 0.00 1.07 0.00 0.00 27.48 28.70 3hsf h GLN 41 CO -0.53 -0.07 -0.85 0.39 -2.65 0.00 0.00 178.83 175.11 3hsf n GLU 42 N -5.40 3.33 0.00 1.69 1.02 -0.87 -4.77 120.64 115.63 3hsf n GLU 42 Ca 0.04 -4.11 0.00 0.00 -0.02 0.00 0.00 57.16 53.07 3hsf n GLU 42 Cb 0.31 -2.18 0.00 0.00 -0.02 0.00 0.00 31.44 29.56 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 -0.66 0.00 0.02 2.62 0.31 0.65 -4.82 118.33 116.45 3hsf n VAL 43 Ca 0.38 0.00 -0.13 0.00 -0.01 0.00 0.00 64.34 64.59 3hsf n VAL 43 Cb 0.91 0.00 -0.08 0.00 -0.91 0.00 0.00 33.84 33.76 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 -0.02 -0.01 7.52 5.85 -1.52 -2.61 115.31 124.53 3hsf h LEU 44 Ca 0.00 -0.21 0.00 0.00 0.84 0.00 0.00 57.88 58.51 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 0.20 0.00 -0.81 -0.34 0.00 0.00 178.44 177.49 3hsf n PRO 45 N -5.00 0.00 0.22 5.25 -0.04 -1.26 -2.16 135.00 132.02 3hsf n PRO 45 Ca -0.08 0.13 0.06 0.00 -0.04 0.00 0.00 63.50 63.58 3hsf n PRO 45 Cb 0.13 -1.50 0.50 0.00 -0.04 0.00 0.00 33.50 32.58 3hsf n PRO 45 CO 0.00 0.00 0.00 -0.22 -0.04 0.00 0.00 175.50 175.24 3hsf h LYS 46 N 0.00 0.00 0.00 0.54 3.11 -1.78 -3.36 116.57 115.08 3hsf h LYS 46 Ca 0.00 0.00 -0.08 0.00 -2.81 0.00 0.00 60.65 57.76 3hsf h LYS 46 Cb 0.37 0.00 -0.01 0.00 -1.00 0.00 0.00 32.23 31.59 3hsf h LYS 46 CO 0.00 0.25 -1.28 0.66 -2.81 0.00 0.00 179.45 176.27 3hsf n TYR 47 N -4.02 0.00 -2.00 1.91 4.02 -1.18 -5.05 117.16 110.84 3hsf n TYR 47 Ca -0.02 0.00 -0.28 0.00 -0.01 0.00 0.00 57.90 57.59 3hsf n TYR 47 Cb 0.32 -0.18 0.11 0.00 -0.02 0.00 0.00 39.34 39.57 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 -2.09 2.61 0.04 -0.72 0.08 -0.92 -5.05 117.98 111.94 3hsf s PHE 48 Ca -0.07 0.55 -0.02 0.00 0.12 0.00 0.00 56.93 57.51 3hsf s PHE 48 Cb 0.03 -3.54 -0.01 0.00 -0.57 0.00 0.00 43.02 38.93 3hsf s PHE 48 CO 0.09 -1.87 -0.04 1.17 -0.10 0.00 0.00 175.22 174.47 3hsf n LYS 49 N -3.30 0.06 -1.54 0.44 3.00 -1.26 -4.50 118.16 111.05 3hsf n LYS 49 Ca 0.10 0.02 -0.30 0.00 -0.00 0.00 0.00 58.31 58.13 3hsf n LYS 49 Cb 0.61 -0.49 0.07 0.00 0.00 0.00 0.00 35.03 35.21 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 -3.34 2.98 -4.80 5.64 8.25 -1.26 -4.96 115.22 117.72 3hsf n HIS 50 Ca -0.02 -2.67 -0.33 0.00 -0.26 0.00 0.00 57.72 54.45 3hsf n HIS 50 Cb 0.06 -1.02 -0.14 0.00 1.12 0.00 0.00 29.99 30.00 3hsf n HIS 50 CO 0.00 0.00 0.00 -1.12 0.64 0.00 0.00 176.34 175.86 3hsf s SER 51 N -2.45 3.99 0.49 0.41 0.01 -1.26 -5.09 113.70 109.81 3hsf s SER 51 Ca 0.59 -0.32 0.07 0.00 1.31 0.00 0.00 55.95 57.60 3hsf s SER 51 Cb 0.47 -1.52 0.02 0.00 0.21 0.00 0.00 66.02 65.19 3hsf s SER 51 CO 0.01 0.19 0.40 0.54 0.41 0.00 0.00 173.24 174.79 3hsf s ASN 52 N 0.23 4.77 0.25 2.44 2.20 -1.26 -4.74 114.94 118.82 3hsf s ASN 52 Ca -0.09 -1.05 -0.03 0.00 -0.94 0.00 0.00 52.86 50.75 3hsf s ASN 52 Cb -0.15 0.02 0.41 0.00 -2.00 0.00 0.00 41.25 39.53 3hsf s ASN 52 CO 0.05 -0.93 1.83 2.19 -2.94 0.00 0.00 177.10 177.30 3hsf h PHE 53 N 0.86 0.94 -0.62 1.54 -0.00 -2.00 -0.89 116.94 116.77 3hsf h PHE 53 Ca -0.38 0.03 -0.01 0.00 -0.00 0.00 0.00 57.97 57.61 3hsf h PHE 53 Cb 1.29 -0.29 -0.03 0.00 -0.00 0.00 0.00 35.95 36.91 3hsf h PHE 53 CO 0.76 0.41 0.35 0.00 -0.00 0.00 0.00 178.31 179.83 3hsf h ALA 54 N 1.46 1.44 0.00 12.09 0.00 -2.00 -0.89 119.26 131.35 3hsf h ALA 54 Ca 0.41 -0.09 -0.07 0.00 0.00 0.00 0.00 54.91 55.16 3hsf h ALA 54 Cb 0.34 -0.25 -0.01 0.00 0.00 0.00 0.00 17.79 17.87 3hsf h ALA 54 CO -0.23 0.47 -0.32 1.03 0.00 0.00 0.00 179.25 180.19 3hsf h SER 55 N 0.86 0.00 0.18 0.00 0.87 -1.57 -2.30 113.55 111.60 3hsf h SER 55 Ca 0.22 0.00 -0.01 0.00 -1.23 0.00 0.00 61.79 60.77 3hsf h SER 55 Cb 0.01 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 61.97 3hsf h SER 55 CO -0.04 0.32 -0.09 0.15 -0.53 0.00 0.00 176.83 176.65 3hsf h PHE 56 N 0.00 -0.23 0.00 2.24 3.57 -0.40 -2.50 116.94 119.62 3hsf h PHE 56 Ca -0.00 -0.01 -0.05 0.00 3.53 0.00 0.00 57.97 61.44 3hsf h PHE 56 Cb 0.84 0.07 -0.01 0.00 2.79 0.00 0.00 35.95 39.65 3hsf h PHE 56 CO 0.00 0.19 -0.23 0.28 -2.23 0.00 0.00 178.31 176.31 3hsf h VAL 57 N -0.77 1.02 -0.18 1.41 2.07 -1.46 -2.69 116.25 115.64 3hsf h VAL 57 Ca -0.02 -0.84 -0.05 0.00 0.82 0.00 0.00 66.70 66.61 3hsf h VAL 57 Cb 0.52 1.47 -0.01 0.00 -1.52 0.00 0.00 31.29 31.75 3hsf h VAL 57 CO 0.04 0.23 -0.06 -0.09 0.02 0.00 0.00 177.57 177.71 3hsf h ARG 58 N 0.00 0.36 -0.19 1.57 2.43 -1.39 -2.01 114.38 115.15 3hsf h ARG 58 Ca -0.00 -0.15 0.01 0.00 -0.81 0.00 0.00 59.98 59.03 3hsf h ARG 58 Cb 0.45 -0.02 -0.01 0.00 -0.42 0.00 0.00 29.97 29.97 3hsf h ARG 58 CO 0.03 0.65 0.10 1.96 -1.51 0.00 0.00 179.97 181.20 3hsf h GLN 59 N 0.06 0.21 -0.60 0.20 1.08 -1.22 -1.72 115.11 113.13 3hsf h GLN 59 Ca 0.04 -0.01 0.06 0.00 -1.45 0.00 0.00 58.65 57.30 3hsf h GLN 59 Cb 0.52 -0.05 -0.04 0.00 -0.05 0.00 0.00 27.48 27.87 3hsf h GLN 59 CO 0.02 0.14 0.40 -0.07 -0.95 0.00 0.00 178.83 178.36 3hsf h LEU 60 N 0.21 0.49 -1.18 1.46 3.38 -1.45 -0.74 115.31 117.49 3hsf h LEU 60 Ca 0.07 0.00 -0.07 0.00 0.09 0.00 0.00 57.88 57.98 3hsf h LEU 60 Cb 0.01 -0.10 -0.01 0.00 0.09 0.00 0.00 40.66 40.64 3hsf h LEU 60 CO -0.04 0.32 -0.16 0.78 0.09 0.00 0.00 178.44 179.43 3hsf h ASN 61 N 0.56 0.37 -0.36 -0.43 -0.26 -0.55 -2.32 115.58 112.60 3hsf h ASN 61 Ca 0.26 -0.09 0.00 0.00 -0.56 0.00 0.00 56.30 55.90 3hsf h ASN 61 Cb 0.30 -0.10 0.00 0.00 -1.06 0.00 0.00 38.32 37.46 3hsf h ASN 61 CO -0.08 0.55 0.00 0.80 -1.06 0.00 0.00 177.43 177.65 3hsf n MET 62 N -4.21 1.87 -0.91 0.81 1.56 -0.30 -4.07 117.12 111.88 3hsf n MET 62 Ca -0.00 -1.31 0.05 0.00 -0.27 0.00 0.00 57.70 56.17 3hsf n MET 62 Cb 0.32 -1.30 0.12 0.00 2.15 0.00 0.00 33.22 34.51 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 0.56 0.00 0.00 1.12 4.01 -0.92 -4.99 117.16 116.94 3hsf n TYR 63 Ca 0.12 -0.98 0.00 0.00 -0.16 0.00 0.00 57.90 56.88 3hsf n TYR 63 Cb 0.32 -0.19 0.00 0.00 -0.31 0.00 0.00 39.34 39.16 3hsf n TYR 63 CO 0.00 0.00 0.00 0.41 -0.46 0.00 0.00 176.86 176.81 3hsf n GLY 64 N -0.44 3.09 3.74 2.72 0.00 -1.24 -5.04 105.19 108.01 3hsf n GLY 64 Ca 0.13 -0.88 -0.42 0.00 0.00 0.00 0.00 46.02 44.85 3hsf n GLY 64 CO 0.00 0.00 0.00 0.79 0.00 0.00 0.00 173.32 174.11 3hsf n TRP 65 N 0.00 2.70 -2.30 1.61 7.02 -0.93 -4.43 117.44 121.12 3hsf n TRP 65 Ca 0.00 0.46 -0.03 0.00 -1.02 0.00 0.00 57.50 56.91 3hsf n TRP 65 Cb 0.00 -2.50 -0.00 0.00 -2.42 0.00 0.00 31.31 26.39 3hsf n TRP 65 CO 0.00 0.00 0.00 0.72 -2.02 0.00 0.00 177.69 176.39 3hsf n HIS 66 N 0.65 -0.25 -1.28 -5.99 8.25 -1.04 -3.79 115.22 111.77 3hsf n HIS 66 Ca 0.04 -0.84 0.17 0.00 -0.26 0.00 0.00 57.72 56.83 3hsf n HIS 66 Cb 0.37 0.47 -0.05 0.00 1.12 0.00 0.00 29.99 31.90 3hsf n HIS 66 CO 0.00 0.00 0.00 1.63 0.64 0.00 0.00 176.34 178.61 3hsf n LYS 67 N -0.19 -2.59 -1.32 -0.41 4.01 -1.25 -4.91 118.16 111.49 3hsf n LYS 67 Ca -0.15 1.74 -0.02 0.00 -0.51 0.00 0.00 58.31 59.37 3hsf n LYS 67 Cb 0.85 -3.16 0.01 0.00 -0.51 0.00 0.00 35.03 32.21 3hsf n LYS 67 CO 0.00 0.00 0.00 1.55 -1.11 0.00 0.00 177.40 177.84 3hsf n VAL 68 N -3.83 0.00 0.00 -0.18 3.14 -1.26 -4.59 118.33 111.62 3hsf n VAL 68 Ca 0.00 -0.21 0.00 0.00 -2.96 0.00 0.00 64.34 61.17 3hsf n VAL 68 Cb 0.65 0.46 0.00 0.00 -1.06 0.00 0.00 33.84 33.89 3hsf n VAL 68 CO 0.00 0.00 0.00 0.00 -6.46 0.00 0.00 176.83 170.37 3hsf n GLN 69 N -0.33 0.00 -3.17 1.45 1.13 -1.26 -4.94 117.38 110.26 3hsf n GLN 69 Ca -0.11 0.00 -0.16 0.00 -1.94 0.00 0.00 57.00 54.78 3hsf n GLN 69 Cb 0.56 0.00 0.01 0.00 0.11 0.00 0.00 30.24 30.93 3hsf n GLN 69 CO 0.00 0.00 0.00 -0.25 -1.44 0.00 0.00 177.06 175.37 3hsf n ASP 70 N 0.00 -6.94 0.00 1.08 9.92 -1.26 -4.96 116.55 114.39 3hsf n ASP 70 Ca 0.00 0.06 0.00 0.00 -0.53 0.00 0.00 54.79 54.32 3hsf n ASP 70 Cb 0.00 -4.01 0.00 0.00 -0.64 0.00 0.00 41.12 36.47 3hsf n ASP 70 CO 0.00 0.00 0.00 1.33 0.13 0.00 0.00 177.20 178.66 3hsf n VAL 71 N -0.86 0.00 -3.17 2.53 0.24 -1.26 -5.03 118.33 110.78 3hsf n VAL 71 Ca -0.01 0.00 -0.12 0.00 -2.04 0.00 0.00 64.34 62.17 3hsf n VAL 71 Cb 0.55 -0.04 -0.05 0.00 -1.47 0.00 0.00 33.84 32.84 3hsf n VAL 71 CO 0.00 0.00 0.00 -1.59 -2.14 0.00 0.00 176.83 173.10 3hsf s LYS 72 N -1.07 0.85 0.13 7.34 -2.85 -1.26 -5.00 119.74 117.88 3hsf s LYS 72 Ca 0.00 -1.08 -0.14 0.00 -1.00 0.00 0.00 55.97 53.76 3hsf s LYS 72 Cb 0.00 -0.53 -0.02 0.00 -2.06 0.00 0.00 37.83 35.21 3hsf s LYS 72 CO 0.00 -1.27 1.54 0.77 0.10 0.00 0.00 175.35 176.49 3hsf h SER 73 N 6.17 0.78 0.00 0.03 0.02 -2.02 -3.44 113.55 115.09 3hsf h SER 73 Ca 0.10 -0.36 0.00 0.00 -0.84 0.00 0.00 61.79 60.69 3hsf h SER 73 Cb 1.06 -0.21 0.00 0.00 0.14 0.00 0.00 62.40 63.39 3hsf h SER 73 CO 0.16 0.96 0.00 0.61 -1.14 0.00 0.00 176.83 177.42 3hsf n GLY 74 N -0.21 0.34 2.44 -3.77 0.00 -1.26 -4.85 105.19 97.88 3hsf n GLY 74 Ca -0.01 0.00 -0.19 0.00 0.00 0.00 0.00 46.02 45.82 3hsf n GLY 74 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 3hsf n SER 75 N 0.00 -5.13 0.00 1.61 2.88 -1.26 -4.86 113.62 106.86 3hsf n SER 75 Ca 0.00 0.34 0.00 0.00 -1.33 0.00 0.00 58.87 57.88 3hsf n SER 75 Cb 0.00 -4.49 0.00 0.00 -0.75 0.00 0.00 64.21 58.97 3hsf n SER 75 CO 0.00 0.00 0.00 0.23 -1.23 0.00 0.00 175.04 174.04 3hsf n MET 76 N -2.46 0.00 0.27 -1.46 2.81 -1.26 -5.01 117.12 110.01 3hsf n MET 76 Ca -0.20 0.00 0.17 0.00 -1.81 0.00 0.00 57.70 55.86 3hsf n MET 76 Cb 0.64 0.00 0.94 0.00 -0.71 0.00 0.00 33.22 34.08 3hsf n MET 76 CO 0.00 0.00 0.00 1.37 1.51 0.00 0.00 175.97 178.85 3hsf h LEU 77 N 0.00 0.00 -7.17 4.03 8.10 -1.99 -3.18 115.31 115.10 3hsf h LEU 77 Ca 0.00 0.00 -0.72 0.00 0.11 0.00 0.00 57.88 57.27 3hsf h LEU 77 Cb 0.00 0.00 -0.34 0.00 -0.44 0.00 0.00 40.66 39.88 3hsf h LEU 77 CO 0.00 0.00 0.02 -1.54 -4.11 0.00 0.00 178.44 172.81 3hsf n SER 78 N -3.61 4.58 -3.08 0.17 3.41 -1.26 -5.06 113.62 108.77 3hsf n SER 78 Ca -0.01 -3.19 -0.10 0.00 -0.26 0.00 0.00 58.87 55.31 3hsf n SER 78 Cb 0.19 -1.07 0.09 0.00 -0.26 0.00 0.00 64.21 63.16 3hsf n SER 78 CO 0.00 0.00 0.00 0.59 -0.16 0.00 0.00 175.04 175.47 3hsf n ASN 79 N 2.05 -2.64 -3.43 4.04 3.02 -1.21 -4.91 115.26 112.19 3hsf n ASN 79 Ca 0.23 -0.27 -0.36 0.00 -0.03 0.00 0.00 54.58 54.15 3hsf n ASN 79 Cb 0.37 -0.32 -0.01 0.00 -0.61 0.00 0.00 39.78 39.21 3hsf n ASN 79 CO 0.00 0.00 0.00 -3.20 -2.62 0.00 0.00 177.26 171.44 3hsf n ASN 80 N -3.73 6.06 0.00 6.41 2.85 -1.26 -4.99 115.26 120.60 3hsf n ASN 80 Ca 0.04 -3.65 0.00 0.00 -0.11 0.00 0.00 54.58 50.87 3hsf n ASN 80 Cb 0.19 -0.94 0.00 0.00 1.24 0.00 0.00 39.78 40.27 3hsf n ASN 80 CO 0.00 0.00 0.00 0.47 -2.11 0.00 0.00 177.26 175.62 3hsf n ASP 81 N 0.08 0.00 0.01 1.20 9.92 -1.26 -3.83 116.55 122.68 3hsf n ASP 81 Ca 0.38 0.00 0.00 0.00 -0.53 0.00 0.00 54.79 54.64 3hsf n ASP 81 Cb 0.32 0.00 0.00 0.00 -0.64 0.00 0.00 41.12 40.80 3hsf n ASP 81 CO 0.00 0.00 0.00 -1.20 0.13 0.00 0.00 177.20 176.13 3hsf n SER 82 N 2.86 0.02 -2.55 -2.24 7.64 -1.26 -5.06 113.62 113.02 3hsf n SER 82 Ca 0.00 0.03 -0.04 0.00 1.01 0.00 0.00 58.87 59.87 3hsf n SER 82 Cb 0.00 0.02 -0.03 0.00 -1.01 0.00 0.00 64.21 63.18 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 -2.59 -4.60 -4.43 1.43 5.12 -1.24 -5.01 116.66 105.34 3hsf n ARG 83 Ca 0.00 3.43 -0.21 0.00 -1.93 0.00 0.00 57.85 59.14 3hsf n ARG 83 Cb 0.00 -4.75 -0.10 0.00 -1.16 0.00 0.00 32.46 26.44 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 -0.61 1.95 -0.21 -1.55 0.52 -0.81 -4.99 118.94 113.25 3hsf s TRP 84 Ca -0.20 -0.76 -0.27 0.00 0.02 0.00 0.00 56.10 54.89 3hsf s TRP 84 Cb 0.01 -1.16 0.08 0.00 -1.15 0.00 0.00 33.47 31.25 3hsf s TRP 84 CO 0.55 0.22 0.76 -2.00 0.02 0.00 0.00 176.95 176.50 3hsf s GLU 85 N -3.77 0.84 -0.05 4.98 2.12 -1.26 -2.60 118.70 118.97 3hsf s GLU 85 Ca 0.31 0.70 0.03 0.00 0.36 0.00 0.00 54.97 56.37 3hsf s GLU 85 Cb 0.05 0.41 0.00 0.00 0.26 0.00 0.00 34.13 34.85 3hsf s GLU 85 CO 0.13 -0.16 -0.14 -0.06 -0.54 0.00 0.00 175.26 174.48 3hsf s PHE 86 N -0.14 1.53 0.11 5.30 0.08 -0.86 -4.69 117.98 119.30 3hsf s PHE 86 Ca -0.03 -0.49 0.04 0.00 0.12 0.00 0.00 56.93 56.57 3hsf s PHE 86 Cb -0.03 -1.07 -0.04 0.00 -0.57 0.00 0.00 43.02 41.31 3hsf s PHE 86 CO 0.03 -0.21 -0.09 -2.00 -0.10 0.00 0.00 175.22 172.84 3hsf s GLU 87 N 0.31 0.91 0.17 0.44 2.56 -1.26 -1.79 118.70 120.05 3hsf s GLU 87 Ca -0.08 -1.29 0.03 0.00 0.00 0.00 0.00 54.97 53.63 3hsf s GLU 87 Cb -0.13 -0.50 -0.01 0.00 2.00 0.00 0.00 34.13 35.49 3hsf s GLU 87 CO 0.03 0.06 0.11 0.27 -0.56 0.00 0.00 175.26 175.17 3hsf n ASN 88 N 0.20 0.23 0.00 -1.70 0.23 -1.26 -2.49 115.26 110.46 3hsf n ASN 88 Ca -0.13 -2.05 0.00 0.00 -0.53 0.00 0.00 54.58 51.87 3hsf n ASN 88 Cb 0.59 0.68 0.00 0.00 -2.08 0.00 0.00 39.78 38.97 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 0.00 -3.83 -3.83 2.13 -1.26 -4.82 120.64 108.67 3hsf n GLU 89 Ca 0.01 0.00 -0.04 0.00 0.66 0.00 0.00 57.16 57.79 3hsf n GLU 89 Cb 0.29 0.00 0.01 0.00 0.27 0.00 0.00 31.44 32.01 3hsf n GLU 89 CO 0.00 0.00 0.00 0.50 -0.41 0.00 0.00 177.13 177.22 3hsf s ARG 90 N 0.00 1.37 0.76 5.31 3.52 -1.26 -5.13 118.95 123.52 3hsf s ARG 90 Ca 0.00 -0.84 -0.02 0.00 -0.13 0.00 0.00 55.73 54.73 3hsf s ARG 90 Cb 0.00 0.41 0.15 0.00 -1.56 0.00 0.00 34.95 33.95 3hsf s ARG 90 CO 0.00 -0.64 1.04 0.72 -0.81 0.00 0.00 175.30 175.61 3hsf n HIS 91 N -0.61 -3.07 -0.99 5.12 8.25 -1.26 -5.07 115.22 117.60 3hsf n HIS 91 Ca -0.05 -1.69 0.00 0.00 -0.26 0.00 0.00 57.72 55.72 3hsf n HIS 91 Cb 0.60 -0.77 0.00 0.00 1.12 0.00 0.00 29.99 30.94 3hsf n HIS 91 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98