#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 0.77 -0.21 0.00 6.06 -1.26 -5.12 118.95 119.19 3hsf s ARG 2 Ca 0.00 -0.67 -0.21 0.00 -2.50 0.00 0.00 55.73 52.34 3hsf s ARG 2 Cb 0.00 -0.34 -0.02 0.00 0.06 0.00 0.00 34.95 34.65 3hsf s ARG 2 CO 0.00 -1.21 0.67 -1.25 -2.50 0.00 0.00 175.30 171.01 3hsf s PRO 3 N 1.50 4.19 0.53 5.12 0.04 -1.26 -4.93 135.00 140.20 3hsf s PRO 3 Ca 0.18 0.67 0.24 0.00 0.04 0.00 0.00 61.00 62.13 3hsf s PRO 3 Cb -0.08 -3.60 1.46 0.00 0.04 0.00 0.00 34.50 32.31 3hsf s PRO 3 CO -0.05 -0.32 2.13 0.00 0.04 0.00 0.00 177.00 178.80 3hsf h ALA 4 N 7.60 1.58 0.45 8.56 0.00 -1.99 -2.35 119.26 133.10 3hsf h ALA 4 Ca -0.29 -0.06 -0.02 0.00 0.00 0.00 0.00 54.91 54.53 3hsf h ALA 4 Cb 1.13 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.91 3hsf h ALA 4 CO 0.79 0.09 -0.22 0.35 0.00 0.00 0.00 179.25 180.26 3hsf h PHE 5 N 0.00 -0.56 0.00 0.00 3.57 -2.00 -2.47 116.94 115.48 3hsf h PHE 5 Ca -0.00 -0.01 -0.01 0.00 3.53 0.00 0.00 57.97 61.48 3hsf h PHE 5 Cb 0.16 0.19 -0.00 0.00 2.79 0.00 0.00 35.95 39.08 3hsf h PHE 5 CO 0.00 -0.25 -0.03 0.28 -2.23 0.00 0.00 178.31 176.07 3hsf h VAL 6 N -0.82 0.42 -0.33 1.41 2.07 -1.91 -1.71 116.25 115.38 3hsf h VAL 6 Ca -0.06 -0.16 -0.03 0.00 0.82 0.00 0.00 66.70 67.27 3hsf h VAL 6 Cb 0.56 1.11 -0.01 0.00 -1.52 0.00 0.00 31.29 31.42 3hsf h VAL 6 CO 0.10 0.03 0.08 0.78 0.02 0.00 0.00 177.57 178.59 3hsf h ASN 7 N 0.00 0.49 0.85 0.57 4.21 -0.99 -2.10 115.58 118.62 3hsf h ASN 7 Ca -0.00 -0.23 -0.06 0.00 1.21 0.00 0.00 56.30 57.23 3hsf h ASN 7 Cb 0.10 -0.13 -0.01 0.00 -1.12 0.00 0.00 38.32 37.17 3hsf h ASN 7 CO 0.00 0.59 -0.27 0.07 -1.29 0.00 0.00 177.43 176.53 3hsf h LYS 8 N 0.37 0.00 -0.05 0.81 2.10 -0.95 -3.18 116.57 115.67 3hsf h LYS 8 Ca 0.10 0.00 -0.00 0.00 -2.00 0.00 0.00 60.65 58.75 3hsf h LYS 8 Cb 0.28 0.00 -0.00 0.00 -0.90 0.00 0.00 32.23 31.61 3hsf h LYS 8 CO 0.00 0.27 0.02 1.25 -2.00 0.00 0.00 179.45 179.00 3hsf h LEU 9 N 0.00 0.06 -2.33 7.07 5.85 -0.70 -0.95 115.31 124.32 3hsf h LEU 9 Ca -0.00 -0.14 0.03 0.00 0.84 0.00 0.00 57.88 58.61 3hsf h LEU 9 Cb 0.77 -0.02 -0.00 0.00 0.37 0.00 0.00 40.66 41.78 3hsf h LEU 9 CO 0.04 0.18 0.15 -0.50 -0.34 0.00 0.00 178.44 177.97 3hsf h TRP 10 N -0.06 0.00 0.00 1.25 6.55 -1.43 -0.83 115.95 121.42 3hsf h TRP 10 Ca 0.02 0.00 -0.00 0.00 0.95 0.00 0.00 58.89 59.85 3hsf h TRP 10 Cb 0.14 0.00 -0.00 0.00 -0.86 0.00 0.00 29.16 28.44 3hsf h TRP 10 CO -0.03 0.00 -1.55 0.43 -1.05 0.00 0.00 178.44 176.25 3hsf n SER 11 N -3.71 0.39 0.14 -3.49 7.64 -1.01 -3.64 113.62 109.94 3hsf n SER 11 Ca 0.00 0.15 0.05 0.00 1.01 0.00 0.00 58.87 60.08 3hsf n SER 11 Cb 0.25 1.27 0.04 0.00 -1.01 0.00 0.00 64.21 64.76 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 0.00 0.00 1.43 4.05 0.22 -3.30 114.93 117.33 3hsf h MET 12 Ca -0.01 0.00 -0.15 0.00 -0.28 0.00 0.00 59.70 59.26 3hsf h MET 12 Cb 1.02 0.00 -0.02 0.00 -0.80 0.00 0.00 31.60 31.79 3hsf h MET 12 CO 0.00 0.33 -0.87 0.28 0.23 0.00 0.00 176.91 176.89 3hsf h VAL 13 N 0.00 1.01 -1.05 -5.77 2.07 -1.54 -3.38 116.25 107.60 3hsf h VAL 13 Ca -0.02 -2.08 -0.58 0.00 0.82 0.00 0.00 66.70 64.84 3hsf h VAL 13 Cb 1.30 2.23 -0.15 0.00 -1.52 0.00 0.00 31.29 33.15 3hsf h VAL 13 CO 0.04 0.34 1.11 -0.46 0.02 0.00 0.00 177.57 178.63 3hsf n ASN 14 N -4.50 7.01 -4.61 0.57 0.23 -1.24 -4.59 115.26 108.13 3hsf n ASN 14 Ca -0.24 -3.15 -0.30 0.00 -0.53 0.00 0.00 54.58 50.36 3hsf n ASN 14 Cb 0.58 -1.29 -0.09 0.00 -2.08 0.00 0.00 39.78 36.90 3hsf n ASN 14 CO 0.00 0.00 0.00 -0.62 -0.93 0.00 0.00 177.26 175.71 3hsf s ASP 15 N 0.43 4.56 0.32 0.53 -1.08 -1.24 -4.93 116.67 115.26 3hsf s ASP 15 Ca 0.58 -0.35 0.05 0.00 -0.52 0.00 0.00 52.55 52.31 3hsf s ASP 15 Cb 0.31 -0.93 0.54 0.00 -1.46 0.00 0.00 42.92 41.38 3hsf s ASP 15 CO -0.17 0.17 1.79 0.11 0.52 0.00 0.00 175.17 177.59 3hsf h LYS 16 N 3.49 0.38 0.00 4.34 1.57 -1.91 -2.15 116.57 122.29 3hsf h LYS 16 Ca -0.48 -0.12 -0.04 0.00 -1.87 0.00 0.00 60.65 58.13 3hsf h LYS 16 Cb 1.17 -0.03 -0.01 0.00 0.08 0.00 0.00 32.23 33.44 3hsf h LYS 16 CO 0.54 0.58 -0.19 1.03 -0.57 0.00 0.00 179.45 180.85 3hsf h SER 17 N 0.34 0.00 -0.89 0.86 0.87 -1.96 -2.10 113.55 110.67 3hsf h SER 17 Ca 0.06 0.00 -0.56 0.00 -1.23 0.00 0.00 61.79 60.06 3hsf h SER 17 Cb 0.57 0.00 -0.26 0.00 -0.44 0.00 0.00 62.40 62.27 3hsf h SER 17 CO 0.04 0.19 0.72 0.59 -0.53 0.00 0.00 176.83 177.84 3hsf n ASN 18 N -4.11 6.31 -4.57 6.23 3.02 -0.81 -4.87 115.26 116.47 3hsf n ASN 18 Ca -0.02 -3.57 -0.40 0.00 -0.03 0.00 0.00 54.58 50.55 3hsf n ASN 18 Cb 0.26 -0.94 -0.03 0.00 -0.61 0.00 0.00 39.78 38.46 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 -3.25 3.01 0.00 3.52 2.12 -0.79 -2.49 118.70 120.81 3hsf s GLU 19 Ca 0.55 0.60 0.00 0.00 0.36 0.00 0.00 54.97 56.49 3hsf s GLU 19 Cb 0.44 -4.25 0.00 0.00 0.26 0.00 0.00 34.13 30.58 3hsf s GLU 19 CO 0.02 -2.29 0.00 1.17 -0.54 0.00 0.00 175.26 173.63 3hsf n LYS 20 N 8.92 0.00 -0.06 4.30 4.81 -1.26 -4.89 118.16 129.97 3hsf n LYS 20 Ca 0.17 0.34 -0.08 0.00 -0.87 0.00 0.00 58.31 57.86 3hsf n LYS 20 Cb 0.50 -3.60 -0.07 0.00 0.02 0.00 0.00 35.03 31.88 3hsf n LYS 20 CO 0.00 0.00 0.00 1.19 1.17 0.00 0.00 177.40 179.76 3hsf n PHE 21 N -2.98 0.00 -3.65 5.64 3.72 -1.04 -4.85 117.46 114.30 3hsf n PHE 21 Ca 0.00 0.00 -0.13 0.00 -0.05 0.00 0.00 57.45 57.27 3hsf n PHE 21 Cb 0.00 -0.50 -0.08 0.00 -0.94 0.00 0.00 39.48 37.96 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 -2.26 -0.00 0.33 4.37 2.07 -1.22 -4.45 121.20 120.04 3hsf s ILE 22 Ca -0.14 0.00 -0.18 0.00 -1.41 0.00 0.00 60.65 58.92 3hsf s ILE 22 Cb 0.04 -0.90 0.04 0.00 0.13 0.00 0.00 42.46 41.78 3hsf s ILE 22 CO 0.34 0.00 0.77 -1.38 -1.91 0.00 0.00 174.94 172.76 3hsf s HIS 23 N 0.45 -0.01 0.88 3.50 -3.43 -1.25 -4.78 115.29 110.64 3hsf s HIS 23 Ca -0.01 -0.56 -0.12 0.00 -0.80 0.00 0.00 55.06 53.57 3hsf s HIS 23 Cb -0.05 0.78 0.12 0.00 -1.43 0.00 0.00 32.58 32.00 3hsf s HIS 23 CO -0.01 -1.40 1.14 -1.58 -2.00 0.00 0.00 174.74 170.89 3hsf s TRP 24 N -2.98 2.64 -1.22 0.38 0.52 -1.26 -2.49 118.94 114.53 3hsf s TRP 24 Ca 0.14 0.87 -0.18 0.00 0.02 0.00 0.00 56.10 56.95 3hsf s TRP 24 Cb -0.05 -3.38 0.09 0.00 -1.15 0.00 0.00 33.47 28.98 3hsf s TRP 24 CO 0.09 -2.18 1.61 -1.12 0.02 0.00 0.00 176.95 175.38 3hsf s SER 25 N -4.12 6.83 -1.23 2.95 0.01 -0.31 -4.26 113.70 113.57 3hsf s SER 25 Ca 0.63 -2.39 -0.01 0.00 1.31 0.00 0.00 55.95 55.49 3hsf s SER 25 Cb -0.14 -2.53 0.00 0.00 0.21 0.00 0.00 66.02 63.56 3hsf s SER 25 CO 0.53 -1.13 1.02 0.41 0.41 0.00 0.00 173.24 174.47 3hsf n THR 26 N 6.08 -5.54 -3.09 1.44 -1.04 -1.26 -3.48 114.28 107.39 3hsf n THR 26 Ca 0.43 -0.43 -0.03 0.00 -2.04 0.00 0.00 64.05 61.97 3hsf n THR 26 Cb 0.46 -4.82 0.02 0.00 -1.82 0.00 0.00 70.33 64.17 3hsf n THR 26 CO 0.00 0.00 0.00 -1.20 -0.64 0.00 0.00 175.07 173.23 3hsf n SER 27 N -3.11 -7.49 0.00 8.00 7.64 -1.26 -5.00 113.62 112.40 3hsf n SER 27 Ca -0.25 -0.22 0.00 0.00 1.01 0.00 0.00 58.87 59.41 3hsf n SER 27 Cb 0.66 -5.25 0.00 0.00 -1.01 0.00 0.00 64.21 58.60 3hsf n SER 27 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 3hsf n GLY 28 N -1.64 2.50 0.71 0.23 0.00 -1.23 -5.10 105.19 100.65 3hsf n GLY 28 Ca -0.02 -0.28 0.00 0.00 0.00 0.00 0.00 46.02 45.72 3hsf n GLY 28 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 173.32 171.48 3hsf n GLU 29 N 0.00 0.00 -0.58 1.61 0.28 -1.26 -4.88 120.64 115.81 3hsf n GLU 29 Ca 0.00 0.00 -0.29 0.00 -0.16 0.00 0.00 57.16 56.71 3hsf n GLU 29 Cb 0.00 -0.22 0.23 0.00 1.43 0.00 0.00 31.44 32.87 3hsf n GLU 29 CO 0.00 0.00 0.00 -1.12 -0.16 0.00 0.00 177.13 175.85 3hsf s SER 30 N -2.97 1.57 0.14 -1.84 0.01 -1.26 -4.73 113.70 104.61 3hsf s SER 30 Ca 0.00 1.76 0.09 0.00 1.31 0.00 0.00 55.95 59.11 3hsf s SER 30 Cb 0.00 -2.41 -0.04 0.00 0.21 0.00 0.00 66.02 63.78 3hsf s SER 30 CO 0.00 -3.87 -0.17 -0.63 0.41 0.00 0.00 173.24 168.98 3hsf s ILE 31 N -2.51 2.85 -0.13 1.44 1.01 -0.90 -1.16 121.20 121.79 3hsf s ILE 31 Ca 0.68 -1.59 -0.01 0.00 0.00 0.00 0.00 60.65 59.73 3hsf s ILE 31 Cb -0.24 -2.34 0.03 0.00 0.01 0.00 0.00 42.46 39.92 3hsf s ILE 31 CO 0.62 0.04 -0.06 -0.69 0.00 0.00 0.00 174.94 174.85 3hsf s VAL 32 N -1.31 1.00 -0.38 2.92 1.01 -1.04 -1.81 120.40 120.80 3hsf s VAL 32 Ca 0.20 -0.39 -0.11 0.00 0.00 0.00 0.00 61.98 61.68 3hsf s VAL 32 Cb -0.10 -1.10 0.04 0.00 0.00 0.00 0.00 36.38 35.22 3hsf s VAL 32 CO 0.11 0.26 0.22 -0.69 0.00 0.00 0.00 175.10 175.00 3hsf s VAL 33 N 1.70 4.53 0.02 2.92 1.01 -0.96 -3.94 120.40 125.69 3hsf s VAL 33 Ca 0.03 -0.94 0.00 0.00 0.00 0.00 0.00 61.98 61.07 3hsf s VAL 33 Cb -0.14 -3.57 -0.26 0.00 0.00 0.00 0.00 36.38 32.41 3hsf s VAL 33 CO -0.08 -0.28 0.90 1.55 0.00 0.00 0.00 175.10 177.19 3hsf h PRO 34 N 8.44 0.18 -3.00 2.72 0.13 -1.78 -3.26 132.00 135.44 3hsf h PRO 34 Ca -0.25 -0.32 -0.62 0.00 -0.87 0.00 0.00 66.00 63.95 3hsf h PRO 34 Cb 1.10 0.12 -0.41 0.00 0.13 0.00 0.00 31.00 31.94 3hsf h PRO 34 CO 0.68 1.03 -0.68 -0.80 -0.23 0.00 0.00 178.00 178.00 3hsf s ASN 35 N -6.84 3.94 0.60 1.44 0.01 -1.26 -4.76 114.94 108.07 3hsf s ASN 35 Ca -0.07 -3.33 0.32 0.00 -0.71 0.00 0.00 52.86 49.07 3hsf s ASN 35 Cb 0.07 -1.32 1.90 0.00 0.41 0.00 0.00 41.25 42.32 3hsf s ASN 35 CO 0.84 -0.16 2.27 0.08 -1.51 0.00 0.00 177.10 178.63 3hsf h ARG 36 N 5.90 0.00 0.10 -0.60 0.11 -1.87 -2.38 114.38 115.64 3hsf h ARG 36 Ca 0.09 0.00 -0.22 0.00 0.10 0.00 0.00 59.98 59.96 3hsf h ARG 36 Cb 0.84 0.00 -0.00 0.00 1.11 0.00 0.00 29.97 31.92 3hsf h ARG 36 CO 0.61 0.00 -1.09 1.49 0.10 0.00 0.00 179.97 181.08 3hsf h GLU 37 N 0.00 0.20 0.24 0.08 4.81 -1.98 -3.25 114.58 114.68 3hsf h GLU 37 Ca 0.00 -0.35 -0.01 0.00 -0.13 0.00 0.00 59.36 58.87 3hsf h GLU 37 Cb 0.00 0.13 0.00 0.00 0.63 0.00 0.00 28.75 29.52 3hsf h GLU 37 CO -0.00 1.17 -0.11 0.00 -0.73 0.00 0.00 179.01 179.33 3hsf h ARG 38 N -0.47 -0.31 -0.08 1.92 3.08 -1.92 -2.51 114.38 114.09 3hsf h ARG 38 Ca -0.23 0.02 0.04 0.00 0.07 0.00 0.00 59.98 59.88 3hsf h ARG 38 Cb 1.60 0.07 -0.05 0.00 0.08 0.00 0.00 29.97 31.67 3hsf h ARG 38 CO 0.05 -0.01 -0.23 0.35 -1.07 0.00 0.00 179.97 179.05 3hsf h PHE 39 N -0.61 -0.62 0.20 3.04 3.04 -1.63 0.16 116.94 120.52 3hsf h PHE 39 Ca -0.03 0.03 0.01 0.00 3.98 0.00 0.00 57.97 61.95 3hsf h PHE 39 Cb 0.44 0.29 -0.03 0.00 2.56 0.00 0.00 35.95 39.21 3hsf h PHE 39 CO 0.02 -0.32 -0.27 0.28 -2.02 0.00 0.00 178.31 175.99 3hsf h VAL 40 N -0.32 0.41 0.00 1.41 2.07 -1.61 0.35 116.25 118.56 3hsf h VAL 40 Ca 0.08 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.60 3hsf h VAL 40 Cb 0.45 0.41 0.00 0.00 -1.52 0.00 0.00 31.29 30.63 3hsf h VAL 40 CO -0.26 0.00 0.00 1.67 0.02 0.00 0.00 177.57 179.00 3hsf n GLN 41 N -5.39 0.86 0.00 1.57 -0.06 -0.95 -2.10 117.38 111.31 3hsf n GLN 41 Ca -0.08 0.00 0.00 0.00 -2.00 0.00 0.00 57.00 54.92 3hsf n GLN 41 Cb 0.30 -1.40 0.00 0.00 -4.06 0.00 0.00 30.24 25.08 3hsf n GLN 41 CO 0.00 0.00 0.00 0.39 -0.20 0.00 0.00 177.06 177.25 3hsf n GLU 42 N -0.90 0.75 0.00 3.69 1.02 0.53 -4.91 120.64 120.82 3hsf n GLU 42 Ca 0.17 -0.70 0.00 0.00 -0.02 0.00 0.00 57.16 56.60 3hsf n GLU 42 Cb 0.08 -0.69 0.00 0.00 -0.02 0.00 0.00 31.44 30.80 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 -0.14 0.00 -0.10 2.62 0.31 0.12 -4.86 118.33 116.28 3hsf n VAL 43 Ca 0.00 0.00 -0.06 0.00 -0.01 0.00 0.00 64.34 64.27 3hsf n VAL 43 Cb 0.34 0.00 0.01 0.00 -0.91 0.00 0.00 33.84 33.28 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 -0.25 -0.77 7.52 5.85 -1.27 -0.80 115.31 125.60 3hsf h LEU 44 Ca 0.00 0.09 0.00 0.00 0.84 0.00 0.00 57.88 58.81 3hsf h LEU 44 Cb 0.00 0.19 0.00 0.00 0.37 0.00 0.00 40.66 41.22 3hsf h LEU 44 CO 0.00 -0.08 0.00 1.55 -0.34 0.00 0.00 178.44 179.57 3hsf h PRO 45 N 0.04 0.00 -0.49 5.25 0.13 -1.72 -2.04 132.00 133.16 3hsf h PRO 45 Ca 0.17 0.00 0.03 0.00 -0.87 0.00 0.00 66.00 65.32 3hsf h PRO 45 Cb 0.25 0.00 -0.03 0.00 0.13 0.00 0.00 31.00 31.35 3hsf h PRO 45 CO -0.33 0.00 0.32 -0.22 -0.23 0.00 0.00 178.00 177.54 3hsf h LYS 46 N 0.00 0.55 0.00 0.86 3.64 -1.47 -3.33 116.57 116.83 3hsf h LYS 46 Ca 0.00 -0.03 -0.20 0.00 -1.27 0.00 0.00 60.65 59.15 3hsf h LYS 46 Cb 0.64 -0.12 -0.03 0.00 -0.41 0.00 0.00 32.23 32.31 3hsf h LYS 46 CO 0.00 0.37 -1.52 0.66 -2.27 0.00 0.00 179.45 176.68 3hsf n TYR 47 N -4.47 0.00 -2.49 1.91 4.02 -1.19 -5.02 117.16 109.92 3hsf n TYR 47 Ca 0.05 0.00 -0.24 0.00 -0.01 0.00 0.00 57.90 57.71 3hsf n TYR 47 Cb 0.13 -0.53 0.04 0.00 -0.02 0.00 0.00 39.34 38.96 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 -2.43 2.96 0.00 -0.72 0.08 -0.77 -5.07 117.98 112.03 3hsf s PHE 48 Ca -0.23 0.25 0.00 0.00 0.12 0.00 0.00 56.93 57.07 3hsf s PHE 48 Cb 0.07 -2.86 0.00 0.00 -0.57 0.00 0.00 43.02 39.66 3hsf s PHE 48 CO 0.30 -1.00 0.00 1.63 -0.10 0.00 0.00 175.22 176.05 3hsf n LYS 49 N -2.55 0.00 -2.38 0.44 5.02 -1.26 -4.16 118.16 113.27 3hsf n LYS 49 Ca 0.07 0.00 -0.42 0.00 -2.02 0.00 0.00 58.31 55.93 3hsf n LYS 49 Cb 0.59 -0.00 0.00 0.00 -0.02 0.00 0.00 35.03 35.61 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 -1.60 2.84 -3.58 2.13 8.25 -1.26 -4.90 115.22 117.09 3hsf n HIS 50 Ca 0.00 -2.76 -0.16 0.00 -0.26 0.00 0.00 57.72 54.54 3hsf n HIS 50 Cb 0.00 -1.87 -0.07 0.00 1.12 0.00 0.00 29.99 29.17 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 0.57 -0.69 0.00 0.41 0.01 -1.26 -5.07 113.70 107.67 3hsf s SER 51 Ca 0.39 1.07 0.00 0.00 1.31 0.00 0.00 55.95 58.72 3hsf s SER 51 Cb 0.10 1.00 0.00 0.00 0.21 0.00 0.00 66.02 67.32 3hsf s SER 51 CO 0.01 -0.42 0.00 0.59 0.41 0.00 0.00 173.24 173.83 3hsf n ASN 52 N 1.83 1.48 0.03 2.44 4.13 -1.26 -4.86 115.26 119.05 3hsf n ASN 52 Ca -0.16 -0.98 0.22 0.00 1.68 0.00 0.00 54.58 55.33 3hsf n ASN 52 Cb 0.56 0.00 0.66 0.00 -1.54 0.00 0.00 39.78 39.46 3hsf n ASN 52 CO 0.00 0.00 0.00 0.15 0.28 0.00 0.00 177.26 177.69 3hsf h PHE 53 N 0.98 0.00 0.03 3.10 3.04 -1.99 -0.57 116.94 121.53 3hsf h PHE 53 Ca 0.00 0.00 -0.00 0.00 3.98 0.00 0.00 57.97 61.95 3hsf h PHE 53 Cb 0.00 0.00 0.00 0.00 2.56 0.00 0.00 35.95 38.51 3hsf h PHE 53 CO 0.00 0.00 -0.02 0.00 -2.02 0.00 0.00 178.31 176.27 3hsf h ALA 54 N 1.21 -0.04 0.00 2.41 0.00 -2.00 -2.38 119.26 118.46 3hsf h ALA 54 Ca 0.26 -0.21 -0.05 0.00 0.00 0.00 0.00 54.91 54.91 3hsf h ALA 54 Cb 1.55 0.02 -0.01 0.00 0.00 0.00 0.00 17.79 19.35 3hsf h ALA 54 CO -0.00 -0.32 -0.22 0.77 0.00 0.00 0.00 179.25 179.49 3hsf h SER 55 N -0.46 0.00 -0.10 0.00 0.02 -1.48 -2.29 113.55 109.24 3hsf h SER 55 Ca -0.00 0.00 -0.03 0.00 -0.84 0.00 0.00 61.79 60.92 3hsf h SER 55 Cb 0.43 0.00 -0.00 0.00 0.14 0.00 0.00 62.40 62.96 3hsf h SER 55 CO 0.01 0.22 -0.04 0.15 -1.14 0.00 0.00 176.83 176.02 3hsf h PHE 56 N 0.00 0.23 0.00 3.45 3.57 -1.32 -2.53 116.94 120.34 3hsf h PHE 56 Ca -0.00 -0.05 -0.03 0.00 3.53 0.00 0.00 57.97 61.41 3hsf h PHE 56 Cb 0.47 -0.05 -0.00 0.00 2.79 0.00 0.00 35.95 39.15 3hsf h PHE 56 CO 0.00 0.55 -0.15 0.28 -2.23 0.00 0.00 178.31 176.76 3hsf h VAL 57 N -0.16 0.44 -0.00 1.41 2.07 -1.23 -2.58 116.25 116.20 3hsf h VAL 57 Ca 0.02 -0.82 -0.25 0.00 0.82 0.00 0.00 66.70 66.47 3hsf h VAL 57 Cb 0.48 1.58 0.02 0.00 -1.52 0.00 0.00 31.29 31.85 3hsf h VAL 57 CO 0.01 0.15 -1.01 -0.09 0.02 0.00 0.00 177.57 176.65 3hsf h ARG 58 N 0.00 0.61 0.05 1.57 2.43 -1.24 -1.95 114.38 115.84 3hsf h ARG 58 Ca -0.00 -0.65 -0.00 0.00 -0.81 0.00 0.00 59.98 58.51 3hsf h ARG 58 Cb 0.57 0.19 0.00 0.00 -0.42 0.00 0.00 29.97 30.31 3hsf h ARG 58 CO 0.02 1.26 -0.02 1.96 -1.51 0.00 0.00 179.97 181.67 3hsf h GLN 59 N 0.34 -0.06 -0.73 0.20 1.08 -1.30 -2.21 115.11 112.44 3hsf h GLN 59 Ca -0.11 0.00 -0.01 0.00 -1.45 0.00 0.00 58.65 57.08 3hsf h GLN 59 Cb 1.66 0.01 -0.04 0.00 -0.05 0.00 0.00 27.48 29.07 3hsf h GLN 59 CO 0.19 0.46 0.42 -0.07 -0.95 0.00 0.00 178.83 178.88 3hsf h LEU 60 N -0.61 0.88 -0.92 1.46 3.38 -1.57 -2.18 115.31 115.76 3hsf h LEU 60 Ca -0.01 -0.06 -0.11 0.00 0.09 0.00 0.00 57.88 57.79 3hsf h LEU 60 Cb 0.54 -0.22 -0.01 0.00 0.09 0.00 0.00 40.66 41.06 3hsf h LEU 60 CO 0.01 0.70 -0.48 0.78 0.09 0.00 0.00 178.44 179.54 3hsf h ASN 61 N 1.01 0.16 -0.01 -0.43 4.21 -1.26 -1.67 115.58 117.59 3hsf h ASN 61 Ca 0.26 -0.07 0.00 0.00 1.21 0.00 0.00 56.30 57.70 3hsf h ASN 61 Cb -0.01 -0.04 0.00 0.00 -1.12 0.00 0.00 38.32 37.15 3hsf h ASN 61 CO -0.05 0.61 0.00 0.80 -1.29 0.00 0.00 177.43 177.51 3hsf n MET 62 N -3.97 1.05 -0.04 0.81 1.56 -0.83 -3.68 117.12 112.02 3hsf n MET 62 Ca -0.02 -0.08 -0.04 0.00 -0.27 0.00 0.00 57.70 57.29 3hsf n MET 62 Cb 0.52 -1.42 -0.05 0.00 2.15 0.00 0.00 33.22 34.41 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 -0.83 0.00 0.00 1.12 4.01 -0.98 -5.02 117.16 115.45 3hsf n TYR 63 Ca 0.20 0.00 0.00 0.00 -0.16 0.00 0.00 57.90 57.94 3hsf n TYR 63 Cb 0.11 -0.35 0.00 0.00 -0.31 0.00 0.00 39.34 38.79 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 2.65 0.74 3.70 2.72 0.00 -0.99 -5.12 105.19 108.89 3hsf n GLY 64 Ca -0.12 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.47 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 3.31 0.02 1.61 0.52 -0.66 -4.48 118.94 119.26 3hsf s TRP 65 Ca 0.00 1.30 0.00 0.00 0.02 0.00 0.00 56.10 57.43 3hsf s TRP 65 Cb 0.00 -3.38 -0.02 0.00 -1.15 0.00 0.00 33.47 28.92 3hsf s TRP 65 CO 0.00 -1.13 -0.03 -1.01 0.02 0.00 0.00 176.95 174.80 3hsf s HIS 66 N 1.79 0.28 1.19 -1.98 3.76 -0.93 -3.03 115.29 116.37 3hsf s HIS 66 Ca 0.56 -0.40 -0.17 0.00 -0.15 0.00 0.00 55.06 54.90 3hsf s HIS 66 Cb -0.25 -0.19 0.28 0.00 1.11 0.00 0.00 32.58 33.53 3hsf s HIS 66 CO 0.24 -0.13 1.06 0.15 -0.85 0.00 0.00 174.74 175.22 3hsf s LYS 67 N -1.11 -1.10 -0.46 1.40 1.02 -1.26 -2.93 119.74 115.29 3hsf s LYS 67 Ca -0.11 0.23 -0.00 0.00 0.02 0.00 0.00 55.97 56.11 3hsf s LYS 67 Cb -0.08 -1.58 0.12 0.00 -0.52 0.00 0.00 37.83 35.77 3hsf s LYS 67 CO -0.01 -3.69 0.23 0.54 -0.92 0.00 0.00 175.35 171.50 3hsf s VAL 68 N -2.79 3.03 -1.71 3.17 0.11 -1.26 -4.79 120.40 116.15 3hsf s VAL 68 Ca 0.69 -2.54 -0.12 0.00 -2.93 0.00 0.00 61.98 57.08 3hsf s VAL 68 Cb -0.15 -3.09 0.12 0.00 -1.53 0.00 0.00 36.38 31.74 3hsf s VAL 68 CO 0.58 -0.73 0.33 0.00 -3.33 0.00 0.00 175.10 171.95 3hsf n GLN 69 N 4.02 -0.97 -1.01 1.54 10.64 -1.26 -4.50 117.38 125.84 3hsf n GLN 69 Ca 0.03 0.13 0.14 0.00 -1.83 0.00 0.00 57.00 55.47 3hsf n GLN 69 Cb 0.39 -4.21 -0.03 0.00 -0.86 0.00 0.00 30.24 25.53 3hsf n GLN 69 CO 0.00 0.00 0.00 -3.47 -1.83 0.00 0.00 177.06 171.76 3hsf n ASP 70 N -2.68 -7.62 -0.70 2.61 -0.08 -1.26 -4.46 116.55 102.36 3hsf n ASP 70 Ca -0.10 1.08 0.04 0.00 -1.51 0.00 0.00 54.79 54.30 3hsf n ASP 70 Cb 0.57 -3.05 0.20 0.00 2.34 0.00 0.00 41.12 41.18 3hsf n ASP 70 CO 0.00 0.00 0.00 1.33 0.12 0.00 0.00 177.20 178.65 3hsf n VAL 71 N -3.51 2.26 0.00 5.18 0.24 -1.26 -5.02 118.33 116.22 3hsf n VAL 71 Ca 0.01 -3.22 0.00 0.00 -2.04 0.00 0.00 64.34 59.09 3hsf n VAL 71 Cb 0.46 -0.27 0.00 0.00 -1.47 0.00 0.00 33.84 32.56 3hsf n VAL 71 CO 0.00 0.00 0.00 1.17 -2.14 0.00 0.00 176.83 175.86 3hsf n LYS 72 N -1.11 0.00 -2.63 7.34 4.81 -1.26 -4.55 118.16 120.75 3hsf n LYS 72 Ca 0.21 0.00 -0.43 0.00 -0.87 0.00 0.00 58.31 57.22 3hsf n LYS 72 Cb 0.74 0.00 0.00 0.00 0.02 0.00 0.00 35.03 35.79 3hsf n LYS 72 CO 0.00 0.00 0.00 0.43 1.17 0.00 0.00 177.40 179.00 3hsf n SER 73 N 3.87 5.20 -0.02 3.14 7.64 -1.26 -4.80 113.62 127.39 3hsf n SER 73 Ca 0.00 -3.06 0.23 0.00 1.01 0.00 0.00 58.87 57.05 3hsf n SER 73 Cb 0.00 -1.51 0.72 0.00 -1.01 0.00 0.00 64.21 62.41 3hsf n SER 73 CO 0.00 0.00 0.00 1.23 -3.01 0.00 0.00 175.04 173.26 3hsf h GLY 74 N 8.53 0.00 0.00 0.23 0.00 -1.97 -3.43 103.07 106.42 3hsf h GLY 74 Ca 0.35 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.68 3hsf h GLY 74 CO 1.45 0.00 0.00 -1.14 0.00 0.00 0.00 176.54 176.85 3hsf n SER 75 N -4.02 0.00 -2.94 0.19 3.41 -1.26 -5.01 113.62 103.99 3hsf n SER 75 Ca 0.12 0.00 -0.06 0.00 -0.26 0.00 0.00 58.87 58.66 3hsf n SER 75 Cb 0.75 0.00 0.01 0.00 -0.26 0.00 0.00 64.21 64.70 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 0.00 -2.40 -2.03 4.33 0.00 -1.26 -4.86 117.12 110.90 3hsf n MET 76 Ca 0.00 2.07 -0.36 0.00 0.00 0.00 0.00 57.70 59.41 3hsf n MET 76 Cb 0.00 -4.17 0.03 0.00 0.00 0.00 0.00 33.22 29.08 3hsf n MET 76 CO 0.00 0.00 0.00 -1.17 0.00 0.00 0.00 175.97 174.80 3hsf s LEU 77 N -1.83 3.72 -1.28 -0.89 2.96 -1.26 -3.17 118.68 116.93 3hsf s LEU 77 Ca 0.10 2.40 -0.04 0.00 -0.22 0.00 0.00 54.13 56.37 3hsf s LEU 77 Cb -0.02 -4.54 0.01 0.00 0.50 0.00 0.00 46.19 42.14 3hsf s LEU 77 CO 0.63 -1.51 1.07 -0.24 -1.32 0.00 0.00 176.35 174.98 3hsf n SER 78 N -1.42 -3.96 -2.79 3.68 2.88 -1.26 -4.92 113.62 105.83 3hsf n SER 78 Ca 0.13 -0.60 -0.02 0.00 -1.33 0.00 0.00 58.87 57.05 3hsf n SER 78 Cb 0.49 -5.01 0.06 0.00 -0.75 0.00 0.00 64.21 58.99 3hsf n SER 78 CO 0.00 0.00 0.00 -3.20 -1.23 0.00 0.00 175.04 170.61 3hsf n ASN 79 N -3.07 1.15 -3.02 -3.46 5.15 -1.19 -5.00 115.26 105.82 3hsf n ASN 79 Ca -0.15 -2.15 -0.05 0.00 -0.60 0.00 0.00 54.58 51.62 3hsf n ASN 79 Cb 0.62 -0.33 0.02 0.00 -0.53 0.00 0.00 39.78 39.56 3hsf n ASN 79 CO 0.00 0.00 0.00 -3.20 1.40 0.00 0.00 177.26 175.46 3hsf n ASN 80 N -0.62 -7.02 0.00 1.20 2.85 -1.26 -4.93 115.26 105.48 3hsf n ASN 80 Ca 0.04 -0.28 0.00 0.00 -0.11 0.00 0.00 54.58 54.23 3hsf n ASN 80 Cb 0.81 -4.98 0.00 0.00 1.24 0.00 0.00 39.78 36.86 3hsf n ASN 80 CO 0.00 0.00 0.00 -0.90 -2.11 0.00 0.00 177.26 174.25 3hsf n ASP 81 N -2.22 0.19 -2.50 1.20 5.68 -1.26 -4.79 116.55 112.84 3hsf n ASP 81 Ca -0.02 0.00 -0.13 0.00 -0.50 0.00 0.00 54.79 54.13 3hsf n ASP 81 Cb 0.54 0.00 0.05 0.00 -1.14 0.00 0.00 41.12 40.57 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 0.00 -3.59 -2.90 -1.12 7.64 -1.26 -4.96 113.62 107.43 3hsf n SER 82 Ca 0.00 -0.37 -0.20 0.00 1.01 0.00 0.00 58.87 59.32 3hsf n SER 82 Cb 0.00 -3.41 -0.01 0.00 -1.01 0.00 0.00 64.21 59.77 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 -3.21 1.96 -2.59 1.43 5.12 -1.25 -4.23 116.66 113.89 3hsf n ARG 83 Ca -0.08 -3.89 -0.42 0.00 -1.93 0.00 0.00 57.85 51.53 3hsf n ARG 83 Cb 0.57 -1.82 -0.03 0.00 -1.16 0.00 0.00 32.46 30.02 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 -3.02 2.45 -0.42 -1.55 0.52 -1.23 -4.91 118.94 110.79 3hsf s TRP 84 Ca 0.40 0.11 -0.13 0.00 0.02 0.00 0.00 56.10 56.50 3hsf s TRP 84 Cb 0.37 -4.54 0.05 0.00 -1.15 0.00 0.00 33.47 28.20 3hsf s TRP 84 CO -0.08 -1.83 0.29 -2.00 0.02 0.00 0.00 176.95 173.35 3hsf s GLU 85 N 5.25 2.84 -0.27 4.98 2.12 -1.26 -2.26 118.70 130.11 3hsf s GLU 85 Ca 0.37 -1.23 -0.27 0.00 0.36 0.00 0.00 54.97 54.19 3hsf s GLU 85 Cb -0.08 -3.90 0.01 0.00 0.26 0.00 0.00 34.13 30.41 3hsf s GLU 85 CO 0.19 -0.86 0.98 -0.06 -0.54 0.00 0.00 175.26 174.97 3hsf s PHE 86 N 1.57 3.26 0.07 5.30 0.40 -0.75 -4.44 117.98 123.40 3hsf s PHE 86 Ca 0.03 1.25 0.03 0.00 -0.60 0.00 0.00 56.93 57.65 3hsf s PHE 86 Cb -0.21 -3.34 -0.03 0.00 0.51 0.00 0.00 43.02 39.95 3hsf s PHE 86 CO 0.06 -0.56 -0.10 -1.21 0.70 0.00 0.00 175.22 174.12 3hsf s GLU 87 N 3.23 0.73 -0.25 0.44 0.41 -1.15 -2.12 118.70 119.98 3hsf s GLU 87 Ca 0.41 -0.98 -0.10 0.00 -0.41 0.00 0.00 54.97 53.89 3hsf s GLU 87 Cb -0.14 -0.49 -0.04 0.00 -1.78 0.00 0.00 34.13 31.68 3hsf s GLU 87 CO 0.10 0.09 0.14 1.21 -0.49 0.00 0.00 175.26 176.30 3hsf s ASN 88 N -2.02 5.80 0.01 -0.19 3.84 -1.26 -2.19 114.94 118.93 3hsf s ASN 88 Ca -0.01 -0.00 0.00 0.00 0.21 0.00 0.00 52.86 53.05 3hsf s ASN 88 Cb -0.06 -2.05 0.00 0.00 -0.55 0.00 0.00 41.25 38.59 3hsf s ASN 88 CO 0.00 0.02 0.00 1.21 -2.79 0.00 0.00 177.10 175.54 3hsf n GLU 89 N 4.58 0.00 -1.51 0.43 2.13 -1.26 -5.01 120.64 119.99 3hsf n GLU 89 Ca -0.15 0.00 -0.31 0.00 0.66 0.00 0.00 57.16 57.36 3hsf n GLU 89 Cb 0.52 0.00 0.07 0.00 0.27 0.00 0.00 31.44 32.30 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 -2.00 2.48 0.08 5.31 3.52 -1.26 -5.06 118.95 122.01 3hsf s ARG 90 Ca 0.00 0.86 0.09 0.00 -0.13 0.00 0.00 55.73 56.55 3hsf s ARG 90 Cb 0.00 -1.95 -0.03 0.00 -1.56 0.00 0.00 34.95 31.41 3hsf s ARG 90 CO 0.00 -1.40 -0.25 -1.01 -0.81 0.00 0.00 175.30 171.84 3hsf s HIS 91 N -3.06 2.38 -2.00 5.12 3.76 -1.26 -4.87 115.29 115.36 3hsf s HIS 91 Ca 0.60 -0.36 0.19 0.00 -0.15 0.00 0.00 55.06 55.33 3hsf s HIS 91 Cb -0.15 -1.36 1.14 0.00 1.11 0.00 0.00 32.58 33.33 3hsf s HIS 91 CO 0.55 0.23 1.53 0.00 -0.85 0.00 0.00 174.74 176.21