#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2khr s SER 2 N 0.00 7.13 -1.12 1.61 0.01 -1.26 -4.96 113.70 115.11 2khr s SER 2 Ca 0.00 1.37 -0.23 0.00 1.31 0.00 0.00 55.95 58.40 2khr s SER 2 Cb 0.00 -2.47 -0.05 0.00 0.21 0.00 0.00 66.02 63.71 2khr s SER 2 CO 0.00 -0.15 1.88 -2.28 0.41 0.00 0.00 173.24 173.10 2khr s HIS 3 N 0.78 2.06 -0.51 2.43 2.46 -1.26 -4.83 115.29 116.43 2khr s HIS 3 Ca 0.42 0.14 0.03 0.00 0.47 0.00 0.00 55.06 56.13 2khr s HIS 3 Cb -0.19 -4.16 0.14 0.00 -0.13 0.00 0.00 32.58 28.24 2khr s HIS 3 CO 0.22 -1.46 0.28 -1.64 -2.47 0.00 0.00 174.74 169.67 2khr s MET 4 N 6.21 1.77 -0.69 2.88 -1.94 -1.26 -5.06 119.30 121.21 2khr s MET 4 Ca 0.65 -2.49 -0.26 0.00 -1.71 0.00 0.00 55.69 51.89 2khr s MET 4 Cb -0.01 -2.95 -0.04 0.00 2.01 0.00 0.00 34.83 33.84 2khr s MET 4 CO 0.08 -1.16 1.96 -1.12 -0.01 0.00 0.00 175.02 174.77 2khr s SER 5 N -0.21 5.09 -0.10 3.03 0.01 -1.26 -4.87 113.70 115.39 2khr s SER 5 Ca 0.19 0.12 -0.30 0.00 1.31 0.00 0.00 55.95 57.27 2khr s SER 5 Cb -0.22 -2.54 0.07 0.00 0.21 0.00 0.00 66.02 63.55 2khr s SER 5 CO -0.02 -2.60 0.70 0.42 0.41 0.00 0.00 173.24 172.15 2khr s THR 6 N 9.93 0.00 -0.49 1.44 -4.23 -1.26 -5.13 115.64 115.91 2khr s THR 6 Ca 0.72 0.00 -0.11 0.00 -1.18 0.00 0.00 61.69 61.12 2khr s THR 6 Cb -0.11 -1.00 0.12 0.00 1.34 0.00 0.00 72.50 72.85 2khr s THR 6 CO 0.15 0.00 0.38 0.21 -0.54 0.00 0.00 174.62 174.82 2khr s ASN 7 N -0.84 5.81 0.22 3.99 2.47 -1.26 -4.92 114.94 120.41 2khr s ASN 7 Ca -0.08 -1.87 0.24 0.00 0.42 0.00 0.00 52.86 51.56 2khr s ASN 7 Cb -0.01 -2.06 0.30 0.00 -1.45 0.00 0.00 41.25 38.03 2khr s ASN 7 CO 0.08 -0.73 1.35 1.55 -3.72 0.00 0.00 177.10 175.63 2khr h PRO 8 N 8.55 0.00 -6.15 0.43 0.14 -2.00 -3.47 132.00 129.50 2khr h PRO 8 Ca -0.23 0.00 -0.56 0.00 0.14 0.00 0.00 66.00 65.35 2khr h PRO 8 Cb 1.08 0.00 -0.10 0.00 0.14 0.00 0.00 31.00 32.12 2khr h PRO 8 CO 0.90 0.00 -0.63 -0.59 0.14 0.00 0.00 178.00 177.82 2khr s PHE 9 N -3.23 2.65 0.15 1.56 -0.71 -1.26 -5.14 117.98 112.00 2khr s PHE 9 Ca 0.05 -0.29 0.08 0.00 -1.04 0.00 0.00 56.93 55.73 2khr s PHE 9 Cb 0.10 -1.30 -0.04 0.00 -1.21 0.00 0.00 43.02 40.57 2khr s PHE 9 CO 0.72 0.56 -0.19 0.34 -1.34 0.00 0.00 175.22 175.31 2khr s ASP 10 N -3.70 2.61 -0.79 1.98 2.15 -1.26 -5.06 116.67 112.60 2khr s ASP 10 Ca 0.33 -0.82 -0.26 0.00 0.43 0.00 0.00 52.55 52.24 2khr s ASP 10 Cb -0.05 -0.15 -0.09 0.00 -0.30 0.00 0.00 42.92 42.33 2khr s ASP 10 CO 0.20 -0.02 2.22 -0.62 -0.17 0.00 0.00 175.17 176.78 2khr s ASP 11 N -2.47 4.45 0.45 -0.34 2.15 -1.26 -4.94 116.67 114.72 2khr s ASP 11 Ca 0.13 -0.07 -0.13 0.00 0.43 0.00 0.00 52.55 52.91 2khr s ASP 11 Cb -0.07 -2.55 -0.07 0.00 -0.30 0.00 0.00 42.92 39.94 2khr s ASP 11 CO 0.06 -3.31 0.87 1.51 -0.17 0.00 0.00 175.17 174.13 2khr s ASP 12 N 9.88 6.57 -0.86 -0.34 -4.77 -1.26 -4.96 116.67 120.92 2khr s ASP 12 Ca 0.84 1.33 -0.25 0.00 -3.30 0.00 0.00 52.55 51.17 2khr s ASP 12 Cb -0.11 -2.41 -0.03 0.00 -1.09 0.00 0.00 42.92 39.28 2khr s ASP 12 CO 0.08 -0.49 1.86 0.20 0.70 0.00 0.00 175.17 177.52 2khr s ASN 13 N -3.12 5.35 0.02 2.11 -0.87 -1.26 -4.94 114.94 112.24 2khr s ASN 13 Ca 0.55 -0.60 -0.30 0.00 -1.57 0.00 0.00 52.86 50.94 2khr s ASN 13 Cb -0.10 -2.56 -0.04 0.00 -0.02 0.00 0.00 41.25 38.53 2khr s ASN 13 CO 0.31 -2.52 1.14 -0.83 -2.57 0.00 0.00 177.10 172.64 2khr s GLY 14 N 7.57 2.47 0.82 0.66 0.00 -1.26 -5.01 107.32 112.57 2khr s GLY 14 Ca 0.66 0.71 -0.11 0.00 0.00 0.00 0.00 44.72 45.98 2khr s GLY 14 CO 0.02 1.98 1.14 0.00 0.00 0.00 0.00 173.10 176.24 2khr s ALA 15 N 1.30 1.91 0.04 3.20 0.00 -1.26 -4.83 121.76 122.12 2khr s ALA 15 Ca 0.56 0.54 0.02 0.00 0.00 0.00 0.00 51.96 53.08 2khr s ALA 15 Cb -0.26 -3.39 -0.02 0.00 0.00 0.00 0.00 23.12 19.45 2khr s ALA 15 CO 0.27 -2.18 -0.07 -0.59 0.00 0.00 0.00 175.76 173.19 2khr s PHE 16 N -2.59 0.61 0.24 0.00 -0.12 -1.26 0.10 117.98 114.97 2khr s PHE 16 Ca 0.66 -0.45 0.09 0.00 -0.05 0.00 0.00 56.93 57.18 2khr s PHE 16 Cb -0.22 -0.37 -0.04 0.00 -0.63 0.00 0.00 43.02 41.75 2khr s PHE 16 CO 0.54 -0.08 -0.03 -0.06 -0.05 0.00 0.00 175.22 175.53 2khr s PHE 17 N -1.24 2.67 -0.76 3.49 0.40 0.12 -3.59 117.98 119.07 2khr s PHE 17 Ca -0.09 -0.22 -0.24 0.00 -0.60 0.00 0.00 56.93 55.78 2khr s PHE 17 Cb -0.09 -1.21 0.06 0.00 0.51 0.00 0.00 43.02 42.28 2khr s PHE 17 CO 0.00 0.60 1.17 0.08 0.70 0.00 0.00 175.22 177.77 2khr s VAL 18 N -2.17 4.07 -0.17 -0.44 1.01 -0.31 -1.99 120.40 120.41 2khr s VAL 18 Ca 0.30 -0.23 -0.04 0.00 0.00 0.00 0.00 61.98 62.01 2khr s VAL 18 Cb -0.07 -4.84 -0.03 0.00 0.00 0.00 0.00 36.38 31.45 2khr s VAL 18 CO 0.19 -1.69 -0.02 -0.22 0.00 0.00 0.00 175.10 173.36 2khr s LEU 19 N 4.72 3.28 -0.11 3.92 2.96 -0.14 -0.53 118.68 132.78 2khr s LEU 19 Ca 0.31 -0.14 0.02 0.00 -0.22 0.00 0.00 54.13 54.11 2khr s LEU 19 Cb -0.10 -1.81 -0.01 0.00 0.50 0.00 0.00 46.19 44.78 2khr s LEU 19 CO 0.08 0.14 -0.19 -0.69 -1.32 0.00 0.00 176.35 174.36 2khr s VAL 20 N 0.55 2.50 0.15 1.68 1.01 0.05 -1.46 120.40 124.88 2khr s VAL 20 Ca -0.02 -0.86 0.02 0.00 0.00 0.00 0.00 61.98 61.12 2khr s VAL 20 Cb -0.14 -2.00 -0.04 0.00 0.00 0.00 0.00 36.38 34.20 2khr s VAL 20 CO 0.02 0.55 0.29 0.21 0.00 0.00 0.00 175.10 176.17 2khr s ASN 21 N 0.28 6.34 0.25 3.32 2.47 -1.26 -0.40 114.94 125.95 2khr s ASN 21 Ca -0.14 0.20 -0.04 0.00 0.42 0.00 0.00 52.86 53.30 2khr s ASN 21 Cb -0.17 -1.92 0.37 0.00 -1.45 0.00 0.00 41.25 38.08 2khr s ASN 21 CO 0.07 0.05 1.87 -0.78 -3.72 0.00 0.00 177.10 174.60 2khr h ASP 22 N 2.19 0.97 -0.82 -4.21 3.58 -1.78 -0.97 116.42 115.38 2khr h ASP 22 Ca -0.48 0.01 -0.30 0.00 0.42 0.00 0.00 57.03 56.68 2khr h ASP 22 Cb 1.19 -0.20 -0.18 0.00 1.72 0.00 0.00 39.33 41.87 2khr h ASP 22 CO 0.69 0.62 0.38 -0.62 -2.88 0.00 0.00 179.24 177.43 2khr n GLU 23 N -4.54 3.38 -4.29 0.28 1.02 -1.26 -4.93 120.64 110.29 2khr n GLU 23 Ca 0.14 -3.06 -0.16 0.00 -0.02 0.00 0.00 57.16 54.06 2khr n GLU 23 Cb 0.17 -2.22 -0.10 0.00 -0.02 0.00 0.00 31.44 29.27 2khr n GLU 23 CO 0.00 0.00 0.00 0.34 1.18 0.00 0.00 177.13 178.65 2khr s ASP 24 N -1.07 1.22 -0.16 1.62 2.15 -0.37 -5.08 116.67 114.99 2khr s ASP 24 Ca 0.56 -1.31 -0.00 0.00 0.43 0.00 0.00 52.55 52.22 2khr s ASP 24 Cb 0.45 0.14 -0.10 0.00 -0.30 0.00 0.00 42.92 43.12 2khr s ASP 24 CO 0.13 -0.67 -0.15 0.00 -0.17 0.00 0.00 175.17 174.31 2khr n GLN 25 N -0.39 0.38 -3.61 4.34 6.02 -1.26 -4.46 117.38 118.40 2khr n GLN 25 Ca -0.02 0.10 -0.03 0.00 -0.01 0.00 0.00 57.00 57.04 2khr n GLN 25 Cb 0.65 -1.27 -0.06 0.00 1.02 0.00 0.00 30.24 30.58 2khr n GLN 25 CO 0.00 0.00 0.00 -3.38 -1.01 0.00 0.00 177.06 172.67 2khr s HIS 26 N -2.31 -0.82 -0.01 1.08 -3.43 -1.26 -4.89 115.29 103.66 2khr s HIS 26 Ca -0.21 1.57 -0.01 0.00 -0.80 0.00 0.00 55.06 55.61 2khr s HIS 26 Cb 0.06 0.49 -0.00 0.00 -1.43 0.00 0.00 32.58 31.70 2khr s HIS 26 CO 0.34 -0.41 0.03 -1.12 -2.00 0.00 0.00 174.74 171.59 2khr s SER 27 N 1.75 0.02 -0.43 7.38 0.01 -0.54 -5.04 113.70 116.85 2khr s SER 27 Ca -0.08 -0.05 -0.08 0.00 1.31 0.00 0.00 55.95 57.05 2khr s SER 27 Cb -0.05 0.08 0.10 0.00 0.21 0.00 0.00 66.02 66.35 2khr s SER 27 CO -0.17 -0.08 0.28 -0.76 0.41 0.00 0.00 173.24 172.92 2khr s LEU 28 N -0.31 5.33 -0.16 2.44 2.01 -1.26 -0.97 118.68 125.75 2khr s LEU 28 Ca -0.04 -1.69 -0.05 0.00 0.01 0.00 0.00 54.13 52.37 2khr s LEU 28 Cb -0.02 -1.97 -0.03 0.00 0.01 0.00 0.00 46.19 44.17 2khr s LEU 28 CO -0.00 -0.59 -0.01 0.86 1.01 0.00 0.00 176.35 177.62 2khr s TRP 29 N 1.37 3.08 0.61 0.29 -0.11 -0.84 -4.86 118.94 118.47 2khr s TRP 29 Ca 0.04 -0.20 -0.19 0.00 1.22 0.00 0.00 56.10 56.97 2khr s TRP 29 Cb -0.24 -1.98 -0.03 0.00 -1.50 0.00 0.00 33.47 29.72 2khr s TRP 29 CO 0.00 0.02 1.25 -2.30 -4.62 0.00 0.00 176.95 171.31 2khr n PRO 30 N 3.50 1.25 -2.66 5.86 -0.02 -1.26 0.14 135.00 141.80 2khr n PRO 30 Ca -0.17 0.48 -0.34 0.00 -2.02 0.00 0.00 63.50 61.44 2khr n PRO 30 Cb 0.52 -2.48 -0.05 0.00 -0.02 0.00 0.00 33.50 31.48 2khr n PRO 30 CO 0.00 0.00 0.00 0.54 1.98 0.00 0.00 175.50 178.02 2khr s VAL 31 N -1.38 4.03 0.00 -1.45 0.11 0.12 -3.24 120.40 118.58 2khr s VAL 31 Ca 0.78 1.31 0.00 0.00 -2.93 0.00 0.00 61.98 61.14 2khr s VAL 31 Cb -0.40 -3.56 0.00 0.00 -1.53 0.00 0.00 36.38 30.89 2khr s VAL 31 CO 0.44 -0.22 0.00 0.49 -3.33 0.00 0.00 175.10 172.48 2khr n PHE 32 N -0.67 0.00 -3.16 1.54 3.72 -1.26 -4.85 117.46 112.77 2khr n PHE 32 Ca 0.08 0.00 -0.28 0.00 -0.05 0.00 0.00 57.45 57.20 2khr n PHE 32 Cb 0.53 -0.80 -0.02 0.00 -0.94 0.00 0.00 39.48 38.25 2khr n PHE 32 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 176.76 176.71 2khr s ALA 33 N -2.01 3.56 0.23 4.37 0.00 -1.20 -5.05 121.76 121.66 2khr s ALA 33 Ca 0.00 -0.58 -0.30 0.00 0.00 0.00 0.00 51.96 51.09 2khr s ALA 33 Cb 0.00 -2.36 -0.09 0.00 0.00 0.00 0.00 23.12 20.67 2khr s ALA 33 CO 0.00 0.06 1.25 0.34 0.00 0.00 0.00 175.76 177.40 2khr s ASP 34 N -3.50 6.98 -0.10 0.00 2.15 -1.26 -5.02 116.67 115.92 2khr s ASP 34 Ca 0.45 2.38 0.03 0.00 0.43 0.00 0.00 52.55 55.84 2khr s ASP 34 Cb -0.10 -2.62 -0.01 0.00 -0.30 0.00 0.00 42.92 39.89 2khr s ASP 34 CO 0.34 -0.43 -0.20 -0.63 -0.17 0.00 0.00 175.17 174.07 2khr s ILE 35 N -0.31 2.42 0.00 4.11 1.01 -1.26 -5.08 121.20 122.09 2khr s ILE 35 Ca 0.53 -0.90 0.00 0.00 0.00 0.00 0.00 60.65 60.28 2khr s ILE 35 Cb -0.35 -1.95 0.00 0.00 0.01 0.00 0.00 42.46 40.17 2khr s ILE 35 CO 0.40 0.55 0.00 -0.81 0.00 0.00 0.00 174.94 175.09 2khr n PRO 36 N 3.39 0.35 -4.09 2.79 -0.04 -1.26 -5.08 135.00 131.06 2khr n PRO 36 Ca -0.18 0.00 -0.22 0.00 -0.04 0.00 0.00 63.50 63.06 2khr n PRO 36 Cb 0.53 0.00 -0.04 0.00 -0.04 0.00 0.00 33.50 33.95 2khr n PRO 36 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 2khr s ALA 37 N -2.94 3.64 0.00 0.55 0.00 -1.26 -4.62 121.76 117.14 2khr s ALA 37 Ca 0.00 -1.38 0.00 0.00 0.00 0.00 0.00 51.96 50.58 2khr s ALA 37 Cb 0.00 -1.38 0.00 0.00 0.00 0.00 0.00 23.12 21.74 2khr s ALA 37 CO 0.00 0.26 0.00 0.41 0.00 0.00 0.00 175.76 176.43 2khr n GLY 38 N -1.19 0.69 3.87 0.00 0.00 -1.26 -4.93 105.19 102.37 2khr n GLY 38 Ca -0.08 -0.72 -0.21 0.00 0.00 0.00 0.00 46.02 45.01 2khr n GLY 38 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 173.32 173.98 2khr s TRP 39 N -2.00 3.11 -0.17 1.61 1.48 -1.26 -2.08 118.94 119.62 2khr s TRP 39 Ca 0.00 -0.16 -0.05 0.00 -1.06 0.00 0.00 56.10 54.83 2khr s TRP 39 Cb 0.00 -1.59 0.09 0.00 -1.16 0.00 0.00 33.47 30.81 2khr s TRP 39 CO 0.00 0.37 0.32 0.50 -4.06 0.00 0.00 176.95 174.07 2khr s ARG 40 N -3.94 0.23 -0.28 3.25 6.06 0.46 -4.98 118.95 119.75 2khr s ARG 40 Ca 0.36 0.73 -0.25 0.00 -2.50 0.00 0.00 55.73 54.07 2khr s ARG 40 Cb -0.08 -0.14 0.00 0.00 0.06 0.00 0.00 34.95 34.80 2khr s ARG 40 CO 0.27 -0.38 0.88 0.08 -2.50 0.00 0.00 175.30 173.65 2khr s VAL 41 N 2.48 4.74 0.06 7.11 1.01 -1.26 -0.77 120.40 133.76 2khr s VAL 41 Ca 0.03 1.51 -0.09 0.00 0.00 0.00 0.00 61.98 63.43 2khr s VAL 41 Cb -0.13 -4.21 -0.31 0.00 0.00 0.00 0.00 36.38 31.73 2khr s VAL 41 CO -0.11 -0.23 1.08 0.58 0.00 0.00 0.00 175.10 176.42 2khr h VAL 42 N 5.55 1.41 -2.45 2.92 2.07 -1.19 -3.48 116.25 121.08 2khr h VAL 42 Ca -0.23 -2.92 -0.01 0.00 0.82 0.00 0.00 66.70 64.35 2khr h VAL 42 Cb 1.08 2.98 -0.16 0.00 -1.52 0.00 0.00 31.29 33.68 2khr h VAL 42 CO 0.92 0.86 0.25 -2.28 0.02 0.00 0.00 177.57 177.35 2khr s HIS 43 N -2.63 -0.55 0.00 1.57 2.46 -1.24 -5.02 115.29 109.86 2khr s HIS 43 Ca -0.06 0.64 0.00 0.00 0.47 0.00 0.00 55.06 56.11 2khr s HIS 43 Cb 0.06 0.49 0.00 0.00 -0.13 0.00 0.00 32.58 33.00 2khr s HIS 43 CO 0.91 -0.69 0.00 0.41 -2.47 0.00 0.00 174.74 172.89 2khr n GLY 44 N 0.19 -1.32 3.44 1.59 0.00 -1.26 -1.16 105.19 106.68 2khr n GLY 44 Ca -0.16 -0.46 -0.43 0.00 0.00 0.00 0.00 46.02 44.96 2khr n GLY 44 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 2khr s GLU 45 N 0.00 3.22 0.17 1.61 4.04 -1.24 -3.25 118.70 123.24 2khr s GLU 45 Ca 0.00 -1.12 0.11 0.00 0.04 0.00 0.00 54.97 54.00 2khr s GLU 45 Cb 0.00 -4.40 -0.04 0.00 0.02 0.00 0.00 34.13 29.70 2khr s GLU 45 CO 0.00 -1.78 -0.24 0.00 -1.84 0.00 0.00 175.26 171.40 2khr s ALA 46 N 3.57 2.43 0.00 -0.84 0.00 -1.24 -4.96 121.76 120.72 2khr s ALA 46 Ca 0.23 -1.57 -0.38 0.00 0.00 0.00 0.00 51.96 50.24 2khr s ALA 46 Cb -0.15 -0.33 -0.17 0.00 0.00 0.00 0.00 23.12 22.47 2khr s ALA 46 CO 0.05 0.45 1.35 0.43 0.00 0.00 0.00 175.76 178.04 2khr n SER 47 N 0.49 1.41 -0.26 0.00 7.64 -1.26 -4.75 113.62 116.89 2khr n SER 47 Ca -0.14 1.12 0.02 0.00 1.01 0.00 0.00 58.87 60.88 2khr n SER 47 Cb 0.55 -1.12 0.25 0.00 -1.01 0.00 0.00 64.21 62.87 2khr n SER 47 CO 0.00 0.00 0.00 -0.09 -3.01 0.00 0.00 175.04 171.94 2khr h ARG 48 N 4.62 0.99 -0.38 1.43 1.12 -1.98 -0.25 114.38 119.93 2khr h ARG 48 Ca -0.48 -0.06 -0.04 0.00 -1.11 0.00 0.00 59.98 58.29 2khr h ARG 48 Cb 1.35 -0.22 -0.02 0.00 -0.01 0.00 0.00 29.97 31.07 2khr h ARG 48 CO 0.78 0.66 0.08 0.00 -3.11 0.00 0.00 179.97 178.38 2khr h ALA 49 N 1.52 0.50 -0.21 2.80 0.00 -1.99 -1.15 119.26 120.72 2khr h ALA 49 Ca 0.33 -0.19 -0.06 0.00 0.00 0.00 0.00 54.91 54.98 2khr h ALA 49 Cb 0.04 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 17.67 2khr h ALA 49 CO -0.10 0.18 -0.15 0.00 0.00 0.00 0.00 179.25 179.18 2khr h ALA 50 N 0.93 1.36 -0.21 0.00 0.00 -1.63 0.66 119.26 120.36 2khr h ALA 50 Ca 0.12 -0.25 -0.04 0.00 0.00 0.00 0.00 54.91 54.74 2khr h ALA 50 Cb 0.33 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 18.00 2khr h ALA 50 CO 0.00 0.44 -0.02 0.00 0.00 0.00 0.00 179.25 179.67 2khr h LEU 52 N 0.14 0.47 -0.38 0.00 3.38 -0.89 -0.97 115.31 117.06 2khr h LEU 52 Ca 0.06 0.01 0.06 0.00 0.09 0.00 0.00 57.88 58.10 2khr h LEU 52 Cb 0.43 -0.08 -0.05 0.00 0.09 0.00 0.00 40.66 41.05 2khr h LEU 52 CO 0.01 0.33 0.08 -0.78 0.09 0.00 0.00 178.44 178.17 2khr h ASP 53 N 0.60 0.02 0.01 -0.43 3.58 -0.65 -0.64 116.42 118.91 2khr h ASP 53 Ca 0.23 0.06 0.02 0.00 0.42 0.00 0.00 57.03 57.76 2khr h ASP 53 Cb 0.07 0.08 -0.02 0.00 1.72 0.00 0.00 39.33 41.18 2khr h ASP 53 CO -0.12 0.05 -0.12 0.22 -2.88 0.00 0.00 179.24 176.38 2khr h TYR 54 N 0.21 -0.31 -0.47 0.28 3.20 -0.18 -0.28 116.97 119.42 2khr h TYR 54 Ca 0.18 0.01 -0.13 0.00 3.14 0.00 0.00 58.73 61.93 2khr h TYR 54 Cb 0.21 0.14 -0.01 0.00 1.54 0.00 0.00 36.73 38.60 2khr h TYR 54 CO -0.19 -0.18 -0.22 -0.39 -1.64 0.00 0.00 178.16 175.53 2khr h VAL 55 N -0.21 1.27 -0.02 1.81 -1.51 -0.91 -2.82 116.25 113.87 2khr h VAL 55 Ca 0.04 -1.38 -0.13 0.00 -1.23 0.00 0.00 66.70 63.99 2khr h VAL 55 Cb 0.26 1.14 -0.02 0.00 -2.13 0.00 0.00 31.29 30.55 2khr h VAL 55 CO -0.11 0.48 -0.62 -0.33 -1.23 0.00 0.00 177.57 175.76 2khr h GLU 56 N 0.83 0.06 0.00 5.19 4.39 -1.02 0.88 114.58 124.91 2khr h GLU 56 Ca 0.11 -0.04 -0.05 0.00 0.34 0.00 0.00 59.36 59.72 2khr h GLU 56 Cb 0.79 0.01 -0.01 0.00 -0.10 0.00 0.00 28.75 29.44 2khr h GLU 56 CO 0.07 0.66 -0.23 0.87 -1.16 0.00 0.00 179.01 179.21 2khr h LYS 57 N 0.04 0.00 0.07 2.33 1.57 -0.87 -3.23 116.57 116.48 2khr h LYS 57 Ca -0.01 0.00 -0.35 0.00 -1.87 0.00 0.00 60.65 58.42 2khr h LYS 57 Cb 1.10 0.00 -0.03 0.00 0.08 0.00 0.00 32.23 33.38 2khr h LYS 57 CO 0.08 0.23 -2.00 0.09 -0.57 0.00 0.00 179.45 177.29 2khr n ASN 58 N -3.61 2.05 0.00 0.86 3.02 -0.96 -4.96 115.26 111.66 2khr n ASN 58 Ca -0.01 0.19 0.00 0.00 -0.03 0.00 0.00 54.58 54.73 2khr n ASN 58 Cb 0.37 -0.80 0.00 0.00 -0.61 0.00 0.00 39.78 38.74 2khr n ASN 58 CO 0.00 0.00 0.00 1.87 -2.62 0.00 0.00 177.26 176.51 2khr n TRP 59 N -3.64 0.00 -2.50 3.10 -0.00 0.26 -4.91 117.44 109.76 2khr n TRP 59 Ca -0.36 0.00 -0.35 0.00 -0.00 0.00 0.00 57.50 56.79 2khr n TRP 59 Cb 0.97 0.00 -0.03 0.00 -0.00 0.00 0.00 31.31 32.25 2khr n TRP 59 CO 0.00 0.00 0.00 -0.08 -0.00 0.00 0.00 177.69 177.61 2khr s THR 60 N 0.00 3.66 0.18 5.87 -1.32 -1.26 -4.95 115.64 117.81 2khr s THR 60 Ca 0.00 1.12 0.14 0.00 -1.21 0.00 0.00 61.69 61.73 2khr s THR 60 Cb 0.00 -3.50 0.02 0.00 -1.51 0.00 0.00 72.50 67.51 2khr s THR 60 CO 0.00 -0.14 1.61 0.44 -2.21 0.00 0.00 174.62 174.32 2khr h ASP 61 N 1.86 0.00 -3.56 8.08 3.32 -1.91 -3.41 116.42 120.80 2khr h ASP 61 Ca -0.49 0.00 -0.71 0.00 0.02 0.00 0.00 57.03 55.85 2khr h ASP 61 Cb 1.22 0.00 -0.27 0.00 0.22 0.00 0.00 39.33 40.51 2khr h ASP 61 CO 0.60 0.56 -0.52 -0.22 -1.72 0.00 0.00 179.24 177.94 2khr s LEU 62 N -7.19 4.78 -0.34 1.55 2.96 -1.26 -5.02 118.68 114.16 2khr s LEU 62 Ca -0.00 -1.23 0.01 0.00 -0.22 0.00 0.00 54.13 52.69 2khr s LEU 62 Cb 0.11 -1.97 0.10 0.00 0.50 0.00 0.00 46.19 44.94 2khr s LEU 62 CO 0.74 -0.43 0.10 -0.60 -1.32 0.00 0.00 176.35 174.84 2khr s ARG 63 N 1.47 1.03 -0.11 1.98 6.06 -1.26 -5.10 118.95 123.01 2khr s ARG 63 Ca 0.01 -1.44 -0.29 0.00 -2.50 0.00 0.00 55.73 51.51 2khr s ARG 63 Cb -0.21 -2.43 -0.04 0.00 0.06 0.00 0.00 34.95 32.33 2khr s ARG 63 CO 0.04 -0.99 1.55 -2.14 -2.50 0.00 0.00 175.30 171.26 2khr s PRO 64 N 1.24 4.14 -0.60 5.12 0.02 -1.26 -4.97 135.00 138.69 2khr s PRO 64 Ca 0.11 1.98 0.03 0.00 0.02 0.00 0.00 61.00 63.13 2khr s PRO 64 Cb -0.19 -3.94 0.15 0.00 0.02 0.00 0.00 34.50 30.55 2khr s PRO 64 CO -0.17 -0.88 0.37 0.15 -0.33 0.00 0.00 177.00 176.14 2khr s LYS 65 N 4.00 2.25 -0.48 5.54 1.02 -1.26 -5.04 119.74 125.76 2khr s LYS 65 Ca 0.68 -2.81 -0.09 0.00 0.02 0.00 0.00 55.97 53.77 2khr s LYS 65 Cb -0.29 -3.44 0.12 0.00 -0.52 0.00 0.00 37.83 33.70 2khr s LYS 65 CO 0.26 -1.17 0.35 -1.12 -0.92 0.00 0.00 175.35 172.75 2khr s SER 66 N -0.40 5.68 0.21 2.83 0.01 -1.26 -4.78 113.70 115.98 2khr s SER 66 Ca 0.19 -1.99 0.00 0.00 1.31 0.00 0.00 55.95 55.46 2khr s SER 66 Cb -0.19 -2.00 0.00 0.00 0.21 0.00 0.00 66.02 64.04 2khr s SER 66 CO -0.05 -0.67 0.00 -0.11 0.41 0.00 0.00 173.24 172.83 2khr n LEU 67 N 4.79 0.00 -3.09 2.44 -0.00 -1.26 -5.05 117.00 114.83 2khr n LEU 67 Ca -0.06 0.36 -0.02 0.00 -0.00 0.00 0.00 56.01 56.29 2khr n LEU 67 Cb 0.41 0.25 -0.01 0.00 -0.00 0.00 0.00 43.42 44.07 2khr n LEU 67 CO 0.42 -0.72 0.08 -0.60 -0.00 0.00 0.00 177.39 176.57 2khr s ARG 68 N -2.00 0.89 -0.51 1.96 6.06 -1.26 -5.10 118.95 118.99 2khr s ARG 68 Ca 0.00 -0.55 -0.11 0.00 -2.50 0.00 0.00 55.73 52.57 2khr s ARG 68 Cb 0.00 -0.00 0.13 0.00 0.06 0.00 0.00 34.95 35.13 2khr s ARG 68 CO 0.00 -1.23 0.40 0.34 -2.50 0.00 0.00 175.30 172.31 2khr s ASP 69 N 1.52 5.85 0.30 -2.12 -1.08 -1.26 -5.02 116.67 114.85 2khr s ASP 69 Ca 0.20 -1.94 -0.16 0.00 -0.52 0.00 0.00 52.55 50.13 2khr s ASP 69 Cb -0.03 -2.06 0.02 0.00 -1.46 0.00 0.00 42.92 39.38 2khr s ASP 69 CO -0.06 -0.72 0.64 0.00 0.52 0.00 0.00 175.17 175.55 2khr s ALA 70 N 1.33 -0.63 -0.58 3.66 0.00 -1.26 -5.11 121.76 119.17 2khr s ALA 70 Ca 0.06 -0.70 -0.25 0.00 0.00 0.00 0.00 51.96 51.08 2khr s ALA 70 Cb -0.26 0.91 0.04 0.00 0.00 0.00 0.00 23.12 23.81 2khr s ALA 70 CO -0.00 -0.95 1.01 -1.64 0.00 0.00 0.00 175.76 174.17 2khr s MET 71 N -3.51 3.32 -0.08 0.00 -1.94 -1.26 -4.89 119.30 110.93 2khr s MET 71 Ca 0.17 -0.26 -0.17 0.00 -1.71 0.00 0.00 55.69 53.73 2khr s MET 71 Cb -0.04 -4.08 -0.13 0.00 2.01 0.00 0.00 34.83 32.59 2khr s MET 71 CO 0.10 -1.60 0.59 0.28 -0.01 0.00 0.00 175.02 174.37 2khr h VAL 72 N 6.04 0.77 -3.18 -6.03 2.07 -1.99 -3.43 116.25 110.49 2khr h VAL 72 Ca -0.26 -1.33 -0.61 0.00 0.82 0.00 0.00 66.70 65.31 2khr h VAL 72 Cb 1.07 1.37 -0.11 0.00 -1.52 0.00 0.00 31.29 32.10 2khr h VAL 72 CO 1.13 0.23 -0.48 -1.61 0.02 0.00 0.00 177.57 176.86 2khr s GLU 73 N -2.61 4.08 0.00 1.57 2.02 -1.26 -5.33 118.70 117.17 2khr s GLU 73 Ca -0.10 -0.19 0.21 0.00 0.02 0.00 0.00 54.97 54.92 2khr s GLU 73 Cb -0.00 -3.39 0.17 0.00 0.10 0.00 0.00 34.13 31.01 2khr s GLU 73 CO 0.37 0.37 1.18 -0.25 0.02 0.00 0.00 175.26 176.95