#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xhj s PRO 2 N 0.00 4.53 0.75 2.12 0.02 -1.26 -5.03 135.00 136.13 1xhj s PRO 2 Ca 0.00 1.76 -0.11 0.00 0.02 0.00 0.00 61.00 62.66 1xhj s PRO 2 Cb 0.00 -3.29 0.04 0.00 0.02 0.00 0.00 34.50 31.27 1xhj s PRO 2 CO 0.00 -0.05 1.10 0.99 -0.33 0.00 0.00 177.00 178.71 1xhj s THR 3 N 0.16 3.26 -0.33 0.99 2.01 -1.26 -4.96 115.64 115.51 1xhj s THR 3 Ca 0.53 0.41 0.02 0.00 0.31 0.00 0.00 61.69 62.95 1xhj s THR 3 Cb -0.30 -3.29 0.41 0.00 0.01 0.00 0.00 72.50 69.33 1xhj s THR 3 CO 0.34 -0.53 1.70 -0.62 -0.69 0.00 0.00 174.62 174.82 1xhj n GLU 4 N -3.21 1.89 -0.13 4.92 1.02 -1.26 -4.21 120.64 119.66 1xhj n GLU 4 Ca 0.07 -2.03 -0.26 0.00 -0.02 0.00 0.00 57.16 54.92 1xhj n GLU 4 Cb 0.57 -1.79 -0.09 0.00 -0.02 0.00 0.00 31.44 30.11 1xhj n GLU 4 CO 0.00 0.00 0.00 -1.71 1.18 0.00 0.00 177.13 176.60 1xhj n ASN 5 N -0.47 1.90 -4.54 1.62 2.85 -1.26 -4.81 115.26 110.55 1xhj n ASN 5 Ca 0.40 0.33 -0.41 0.00 -0.11 0.00 0.00 54.58 54.78 1xhj n ASN 5 Cb 1.12 -0.78 -0.03 0.00 1.24 0.00 0.00 39.78 41.32 1xhj n ASN 5 CO 0.00 0.00 0.00 -2.16 -2.11 0.00 0.00 177.26 172.99 1xhj s PRO 6 N -2.55 3.25 1.14 1.20 0.05 -1.26 -5.01 135.00 131.83 1xhj s PRO 6 Ca -0.36 -0.49 -0.18 0.00 0.05 0.00 0.00 61.00 60.01 1xhj s PRO 6 Cb 0.13 -4.39 0.26 0.00 0.05 0.00 0.00 34.50 30.56 1xhj s PRO 6 CO 0.47 -2.10 1.13 0.95 0.05 0.00 0.00 177.00 177.50 1xhj s THR 7 N 5.32 1.70 0.15 1.26 -4.23 -1.26 -4.84 115.64 113.73 1xhj s THR 7 Ca 0.35 0.00 -0.23 0.00 -1.18 0.00 0.00 61.69 60.63 1xhj s THR 7 Cb -0.08 -2.56 0.02 0.00 1.34 0.00 0.00 72.50 71.22 1xhj s THR 7 CO 0.10 0.00 1.63 0.24 -0.54 0.00 0.00 174.62 176.05 1xhj h MET 8 N -2.37 -0.26 -0.81 3.99 2.86 -2.00 -2.01 114.93 114.32 1xhj h MET 8 Ca -0.46 0.02 0.20 0.00 -2.06 0.00 0.00 59.70 57.40 1xhj h MET 8 Cb 1.29 0.06 -0.15 0.00 0.06 0.00 0.00 31.60 32.86 1xhj h MET 8 CO 0.38 -0.18 -0.08 0.34 1.06 0.00 0.00 176.91 178.43 1xhj n PHE 9 N -5.38 0.42 0.10 -0.22 -0.00 -1.26 0.13 117.46 111.25 1xhj n PHE 9 Ca -0.01 0.98 -0.12 0.00 -0.00 0.00 0.00 57.45 58.30 1xhj n PHE 9 Cb 0.29 -1.05 -0.06 0.00 -0.00 0.00 0.00 39.48 38.66 1xhj n PHE 9 CO 0.00 0.00 0.00 -0.44 -0.00 0.00 0.00 176.76 176.32 1xhj h ASP 10 N 0.00 -0.35 0.10 -2.13 5.19 -1.70 0.19 116.42 117.73 1xhj h ASP 10 Ca 0.45 0.04 -0.01 0.00 -0.62 0.00 0.00 57.03 56.89 1xhj h ASP 10 Cb 0.83 0.13 0.00 0.00 0.18 0.00 0.00 39.33 40.47 1xhj h ASP 10 CO -0.80 -0.19 -0.05 -0.61 -3.12 0.00 0.00 179.24 174.47 1xhj h GLN 11 N -0.27 -0.14 -0.59 3.56 4.15 0.11 0.83 115.11 122.78 1xhj h GLN 11 Ca 0.01 0.01 0.11 0.00 0.77 0.00 0.00 58.65 59.55 1xhj h GLN 11 Cb 0.27 0.03 -0.11 0.00 0.21 0.00 0.00 27.48 27.88 1xhj h GLN 11 CO -0.06 -0.09 -0.27 -0.39 -1.93 0.00 0.00 178.83 176.10 1xhj h VAL 12 N -0.14 0.24 -0.48 2.39 -1.51 -0.95 1.55 116.25 117.35 1xhj h VAL 12 Ca -0.01 0.00 0.09 0.00 -1.23 0.00 0.00 66.70 65.55 1xhj h VAL 12 Cb 0.11 0.24 -0.08 0.00 -2.13 0.00 0.00 31.29 29.43 1xhj h VAL 12 CO 0.02 0.00 -0.06 0.00 -1.23 0.00 0.00 177.57 176.30 1xhj h ALA 13 N 1.21 0.38 0.33 5.19 0.00 -0.97 0.66 119.26 126.07 1xhj h ALA 13 Ca 0.26 0.16 -0.02 0.00 0.00 0.00 0.00 54.91 55.31 1xhj h ALA 13 Cb 0.52 0.30 0.00 0.00 0.00 0.00 0.00 17.79 18.62 1xhj h ALA 13 CO -0.66 -0.42 -0.16 1.49 0.00 0.00 0.00 179.25 179.50 1xhj h GLU 14 N 0.05 -0.43 0.22 0.00 4.22 0.22 -2.11 114.58 116.75 1xhj h GLU 14 Ca 0.24 0.03 0.01 0.00 0.08 0.00 0.00 59.36 59.71 1xhj h GLU 14 Cb 0.36 0.10 -0.02 0.00 0.50 0.00 0.00 28.75 29.69 1xhj h GLU 14 CO -0.44 -0.18 -0.24 0.28 -2.18 0.00 0.00 179.01 176.24 1xhj h VAL 15 N -0.62 0.47 -0.04 0.32 2.07 0.25 -1.85 116.25 116.86 1xhj h VAL 15 Ca -0.05 0.00 0.04 0.00 0.82 0.00 0.00 66.70 67.51 1xhj h VAL 15 Cb 0.45 0.47 -0.06 0.00 -1.52 0.00 0.00 31.29 30.64 1xhj h VAL 15 CO 0.08 0.00 -0.36 0.40 0.02 0.00 0.00 177.57 177.70 1xhj h ILE 16 N -0.50 0.24 -0.96 4.57 2.04 0.26 0.01 117.51 123.16 1xhj h ILE 16 Ca 0.00 0.00 0.25 0.00 1.00 0.00 0.00 64.86 66.11 1xhj h ILE 16 Cb 0.48 0.24 -0.06 0.00 -0.74 0.00 0.00 36.82 36.73 1xhj h ILE 16 CO -0.07 0.00 0.66 -0.33 0.00 0.00 0.00 178.15 178.40 1xhj h GLU 17 N -0.49 0.23 0.47 2.37 5.08 -1.24 0.93 114.58 121.92 1xhj h GLU 17 Ca 0.07 -0.01 -0.02 0.00 -1.00 0.00 0.00 59.36 58.39 1xhj h GLU 17 Cb 0.59 -0.05 0.00 0.00 0.50 0.00 0.00 28.75 29.80 1xhj h GLU 17 CO -0.31 0.15 -0.23 -0.09 -1.00 0.00 0.00 179.01 177.53 1xhj h ARG 18 N 0.23 -0.61 0.00 2.33 2.43 -0.15 -3.24 114.38 115.38 1xhj h ARG 18 Ca 0.50 0.04 -0.07 0.00 -0.81 0.00 0.00 59.98 59.64 1xhj h ARG 18 Cb 1.54 0.14 -0.01 0.00 -0.42 0.00 0.00 29.97 31.21 1xhj h ARG 18 CO -0.13 -0.30 -0.34 -0.07 -1.51 0.00 0.00 179.97 177.61 1xhj h LEU 19 N -0.94 0.00 -0.79 3.80 3.38 -0.69 -3.36 115.31 116.72 1xhj h LEU 19 Ca -0.06 0.00 0.07 0.00 0.09 0.00 0.00 57.88 57.98 1xhj h LEU 19 Cb 0.59 0.00 -0.10 0.00 0.09 0.00 0.00 40.66 41.24 1xhj h LEU 19 CO 0.11 0.34 -0.46 -1.14 0.09 0.00 0.00 178.44 177.38 1xhj n ARG 20 N -3.33 -0.34 -0.39 1.13 0.63 0.31 0.99 116.66 115.66 1xhj n ARG 20 Ca 0.01 1.19 0.31 0.00 -0.92 0.00 0.00 57.85 58.43 1xhj n ARG 20 Cb 0.56 -1.74 0.59 0.00 0.45 0.00 0.00 32.46 32.31 1xhj n ARG 20 CO 0.00 0.00 0.00 -1.00 -2.51 0.00 0.00 177.63 174.12 1xhj h PRO 21 N 0.00 0.20 0.03 -0.14 0.13 -1.73 0.28 132.00 130.77 1xhj h PRO 21 Ca 0.13 -0.01 -0.14 0.00 -0.87 0.00 0.00 66.00 65.11 1xhj h PRO 21 Cb 0.33 -0.05 0.01 0.00 0.13 0.00 0.00 31.00 31.42 1xhj h PRO 21 CO -0.74 0.13 -0.57 0.74 -0.23 0.00 0.00 178.00 177.34 1xhj h PHE 22 N 0.21 0.51 -0.26 1.56 0.04 0.37 -2.99 116.94 116.39 1xhj h PHE 22 Ca 0.74 -0.30 -0.00 0.00 2.80 0.00 0.00 57.97 61.20 1xhj h PHE 22 Cb 2.12 -0.05 -0.01 0.00 2.20 0.00 0.00 35.95 40.21 1xhj h PHE 22 CO -0.01 1.14 0.15 -0.07 -0.60 0.00 0.00 178.31 178.93 1xhj h LEU 23 N -0.26 0.31 0.10 1.54 4.07 0.43 -2.05 115.31 119.45 1xhj h LEU 23 Ca -0.08 -0.05 0.02 0.00 0.08 0.00 0.00 57.88 57.85 1xhj h LEU 23 Cb 1.32 -0.08 -0.03 0.00 1.08 0.00 0.00 40.66 42.95 1xhj h LEU 23 CO 0.11 0.26 -0.25 0.25 -1.08 0.00 0.00 178.44 177.73 1xhj h LEU 24 N 0.32 -0.72 -1.07 1.67 6.46 0.30 2.58 115.31 124.86 1xhj h LEU 24 Ca 0.09 0.09 0.08 0.00 -0.12 0.00 0.00 57.88 58.02 1xhj h LEU 24 Cb 0.01 0.27 -0.07 0.00 -0.73 0.00 0.00 40.66 40.15 1xhj h LEU 24 CO -0.02 -0.34 0.62 0.03 -0.62 0.00 0.00 178.44 178.12 1xhj h ARG 25 N -0.45 1.04 0.00 1.25 2.47 -1.42 -3.32 114.38 113.94 1xhj h ARG 25 Ca 0.03 -0.06 -0.12 0.00 -1.26 0.00 0.00 59.98 58.57 1xhj h ARG 25 Cb 0.48 -0.23 -0.02 0.00 -1.65 0.00 0.00 29.97 28.55 1xhj h ARG 25 CO -0.15 0.69 -1.35 -3.47 0.56 0.00 0.00 179.97 176.25 1xhj n ASP 26 N -4.52 1.93 0.00 7.04 -0.08 -0.78 -4.96 116.55 115.18 1xhj n ASP 26 Ca 0.16 0.36 0.00 0.00 -1.51 0.00 0.00 54.79 53.80 1xhj n ASP 26 Cb 0.24 -0.78 0.00 0.00 2.34 0.00 0.00 41.12 42.92 1xhj n ASP 26 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 1xhj n GLY 27 N 1.42 -0.31 0.00 0.27 0.00 0.76 -4.91 105.19 102.42 1xhj n GLY 27 Ca -0.24 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.78 1xhj n GLY 27 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1xhj n GLY 28 N 2.23 1.17 3.63 -0.02 0.00 0.43 -3.95 105.19 108.68 1xhj n GLY 28 Ca 0.00 -0.58 -0.34 0.00 0.00 0.00 0.00 46.02 45.09 1xhj n GLY 28 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1xhj s ASP 29 N 2.00 4.94 0.20 1.61 -1.08 -0.91 0.18 116.67 123.60 1xhj s ASP 29 Ca 0.00 0.06 0.07 0.00 -0.52 0.00 0.00 52.55 52.16 1xhj s ASP 29 Cb 0.00 -1.32 -0.04 0.00 -1.46 0.00 0.00 42.92 40.10 1xhj s ASP 29 CO 0.00 0.37 0.08 0.00 0.52 0.00 0.00 175.17 176.14 1xhj s THR 31 N -1.90 -0.55 -0.27 0.00 2.01 -0.82 -4.95 115.64 109.16 1xhj s THR 31 Ca 0.30 0.20 -0.29 0.00 0.31 0.00 0.00 61.69 62.21 1xhj s THR 31 Cb -0.09 -0.58 -0.02 0.00 0.01 0.00 0.00 72.50 71.82 1xhj s THR 31 CO 0.22 0.08 1.66 -0.22 -0.69 0.00 0.00 174.62 175.66 1xhj s LEU 32 N 2.53 3.74 -0.05 4.42 2.96 -1.26 -0.12 118.68 130.89 1xhj s LEU 32 Ca 0.00 1.45 -0.22 0.00 -0.22 0.00 0.00 54.13 55.14 1xhj s LEU 32 Cb -0.12 -3.53 -0.29 0.00 0.50 0.00 0.00 46.19 42.75 1xhj s LEU 32 CO -0.11 -1.42 0.93 0.58 -1.32 0.00 0.00 176.35 175.00 1xhj h VAL 33 N 6.40 1.53 -1.66 1.68 2.07 -0.22 -3.48 116.25 122.57 1xhj h VAL 33 Ca -0.33 -2.40 0.05 0.00 0.82 0.00 0.00 66.70 64.84 1xhj h VAL 33 Cb 1.15 3.09 -0.24 0.00 -1.52 0.00 0.00 31.29 33.77 1xhj h VAL 33 CO 1.02 0.67 0.42 -0.62 0.02 0.00 0.00 177.57 179.08 1xhj s ASP 34 N -6.80 -0.48 -0.17 0.57 -1.08 -0.87 -4.97 116.67 102.87 1xhj s ASP 34 Ca -0.14 0.82 -0.03 0.00 -0.52 0.00 0.00 52.55 52.68 1xhj s ASP 34 Cb 0.01 0.79 -0.02 0.00 -1.46 0.00 0.00 42.92 42.24 1xhj s ASP 34 CO 0.81 -0.24 -0.06 0.54 0.52 0.00 0.00 175.17 176.75 1xhj s VAL 35 N -0.15 3.61 -0.30 1.11 0.11 -1.26 -1.01 120.40 122.51 1xhj s VAL 35 Ca 0.01 -0.45 0.03 0.00 -2.93 0.00 0.00 61.98 58.64 1xhj s VAL 35 Cb -0.04 -2.59 0.16 0.00 -1.53 0.00 0.00 36.38 32.39 1xhj s VAL 35 CO -0.03 0.48 0.43 -0.70 -3.33 0.00 0.00 175.10 171.95 1xhj s GLU 36 N 0.65 0.45 0.70 1.54 2.12 -1.25 -4.99 118.70 117.92 1xhj s GLU 36 Ca -0.03 0.09 0.00 0.00 0.36 0.00 0.00 54.97 55.39 1xhj s GLU 36 Cb -0.15 -0.27 0.00 0.00 0.26 0.00 0.00 34.13 33.97 1xhj s GLU 36 CO 0.02 -1.05 0.00 -0.25 -0.54 0.00 0.00 175.26 173.44 1xhj n ASP 37 N 5.27 0.00 0.00 -1.70 9.92 -1.26 0.73 116.55 129.51 1xhj n ASP 37 Ca 0.02 0.00 0.00 0.00 -0.53 0.00 0.00 54.79 54.28 1xhj n ASP 37 Cb 0.50 0.00 0.00 0.00 -0.64 0.00 0.00 41.12 40.98 1xhj n ASP 37 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 1xhj n GLY 38 N 0.00 0.79 2.41 0.44 0.00 -1.26 -4.63 105.19 102.95 1xhj n GLY 38 Ca 0.00 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.62 1xhj n GLY 38 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 1xhj n ILE 39 N -0.60 4.59 -2.70 -0.61 -0.00 0.22 -3.75 119.36 116.52 1xhj n ILE 39 Ca 0.00 -3.27 -0.43 0.00 -0.00 0.00 0.00 62.75 59.06 1xhj n ILE 39 Cb 0.00 -2.42 -0.03 0.00 -0.00 0.00 0.00 39.64 37.19 1xhj n ILE 39 CO 0.00 0.00 0.00 -0.69 -0.00 0.00 0.00 176.55 175.86 1xhj s VAL 40 N 1.03 4.37 -0.10 1.39 1.01 -1.26 -3.94 120.40 122.90 1xhj s VAL 40 Ca 0.62 1.15 -0.22 0.00 0.00 0.00 0.00 61.98 63.54 1xhj s VAL 40 Cb 0.18 -4.50 -0.04 0.00 0.00 0.00 0.00 36.38 32.02 1xhj s VAL 40 CO -0.07 -0.83 0.64 -0.54 0.00 0.00 0.00 175.10 174.30 1xhj s LYS 41 N 4.02 4.38 0.01 2.72 1.02 -0.18 -2.23 119.74 129.49 1xhj s LYS 41 Ca 0.43 0.75 0.00 0.00 0.02 0.00 0.00 55.97 57.17 1xhj s LYS 41 Cb -0.09 -3.46 -0.01 0.00 -0.52 0.00 0.00 37.83 33.74 1xhj s LYS 41 CO 0.26 0.04 -0.02 -0.48 -0.92 0.00 0.00 175.35 174.23 1xhj s LEU 42 N 0.93 2.11 0.33 3.17 0.05 0.11 0.57 118.68 125.96 1xhj s LEU 42 Ca 0.34 -0.24 0.06 0.00 0.05 0.00 0.00 54.13 54.34 1xhj s LEU 42 Cb -0.17 0.02 -0.01 0.00 -2.05 0.00 0.00 46.19 43.99 1xhj s LEU 42 CO 0.15 -0.13 0.47 -1.58 -0.55 0.00 0.00 176.35 174.71 1xhj s GLN 43 N -0.68 3.13 -0.28 1.48 0.74 0.82 -1.64 119.66 123.22 1xhj s GLN 43 Ca -0.07 -1.00 0.01 0.00 0.05 0.00 0.00 55.36 54.35 1xhj s GLN 43 Cb -0.05 -2.82 0.15 0.00 1.10 0.00 0.00 33.01 31.39 1xhj s GLN 43 CO -0.00 0.08 0.36 -1.17 -0.55 0.00 0.00 175.29 174.00 1xhj s LEU 44 N -4.17 -0.56 -0.80 3.68 2.96 -0.83 -1.94 118.68 117.03 1xhj s LEU 44 Ca 0.45 -0.48 -0.26 0.00 -0.22 0.00 0.00 54.13 53.62 1xhj s LEU 44 Cb -0.10 0.87 0.03 0.00 0.50 0.00 0.00 46.19 47.49 1xhj s LEU 44 CO 0.31 -0.36 1.38 -1.00 -1.32 0.00 0.00 176.35 175.36 1xhj s HIS 45 N 2.47 2.28 -0.80 5.38 3.76 0.12 -4.46 115.29 124.04 1xhj s HIS 45 Ca 0.10 -0.16 -0.21 0.00 -0.15 0.00 0.00 55.06 54.64 1xhj s HIS 45 Cb -0.13 -4.59 -0.14 0.00 1.11 0.00 0.00 32.58 28.82 1xhj s HIS 45 CO -0.30 -2.06 1.95 0.41 -0.85 0.00 0.00 174.74 173.89 1xhj n GLY 46 N 5.80 2.67 4.81 -2.22 0.00 -1.26 -2.15 105.19 112.84 1xhj n GLY 46 Ca 0.12 -1.26 0.00 0.00 0.00 0.00 0.00 46.02 44.88 1xhj n GLY 46 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1xhj n ALA 47 N 7.24 0.00 -1.96 4.61 0.00 -1.25 -2.95 120.51 126.19 1xhj n ALA 47 Ca 0.49 0.00 -0.04 0.00 0.00 0.00 0.00 53.44 53.89 1xhj n ALA 47 Cb 0.39 0.00 -0.03 0.00 0.00 0.00 0.00 19.45 19.81 1xhj n ALA 47 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1xhj n GLY 49 N -0.16 0.46 3.51 0.00 0.00 -1.15 -4.95 105.19 102.90 1xhj n GLY 49 Ca -0.18 -2.13 -0.62 0.00 0.00 0.00 0.00 46.02 43.08 1xhj n GLY 49 CO 0.00 0.00 0.00 -0.37 0.00 0.00 0.00 173.32 172.95 1xhj n THR 50 N -0.03 0.04 0.01 2.61 5.66 -1.26 -4.32 114.28 117.00 1xhj n THR 50 Ca 0.00 -0.02 0.00 0.00 -3.05 0.00 0.00 64.05 60.98 1xhj n THR 50 Cb 0.00 -0.64 0.00 0.00 -1.55 0.00 0.00 70.33 68.14 1xhj n THR 50 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02 1xhj n PRO 52 N -2.47 0.72 0.19 0.00 -0.01 -1.26 -4.85 135.00 127.31 1xhj n PRO 52 Ca 0.00 0.26 0.11 0.00 -0.01 0.00 0.00 63.50 63.86 1xhj n PRO 52 Cb 0.00 -1.86 0.12 0.00 -0.01 0.00 0.00 33.50 31.75 1xhj n PRO 52 CO 0.00 0.00 0.00 0.66 -0.01 0.00 0.00 175.50 176.15 1xhj h SER 53 N 5.36 0.00 0.71 2.55 4.64 -1.99 -3.30 113.55 121.53 1xhj h SER 53 Ca -0.47 0.00 -0.26 0.00 -0.47 0.00 0.00 61.79 60.59 1xhj h SER 53 Cb 1.35 0.00 -0.04 0.00 -0.31 0.00 0.00 62.40 63.40 1xhj h SER 53 CO 0.87 0.04 -1.38 0.77 -0.87 0.00 0.00 176.83 176.25 1xhj h SER 54 N 0.00 0.03 -1.28 4.97 4.64 -1.96 -3.33 113.55 116.62 1xhj h SER 54 Ca -0.00 -0.04 0.38 0.00 -0.47 0.00 0.00 61.79 61.65 1xhj h SER 54 Cb 1.03 -0.01 -0.09 0.00 -0.31 0.00 0.00 62.40 63.02 1xhj h SER 54 CO 0.00 1.03 0.87 0.74 -0.87 0.00 0.00 176.83 178.61 1xhj h THR 55 N 0.00 0.31 -0.65 2.95 2.02 -1.91 0.77 112.91 116.39 1xhj h THR 55 Ca -0.16 -0.05 0.03 0.00 0.77 0.00 0.00 66.41 67.00 1xhj h THR 55 Cb 1.91 0.15 -0.04 0.00 -1.74 0.00 0.00 68.15 68.43 1xhj h THR 55 CO 0.11 0.03 0.41 0.40 0.37 0.00 0.00 175.52 176.83 1xhj h ILE 56 N 0.14 1.09 0.07 3.11 2.04 -1.77 0.29 117.51 122.48 1xhj h ILE 56 Ca 0.69 -0.27 -0.00 0.00 1.00 0.00 0.00 64.86 66.28 1xhj h ILE 56 Cb 2.32 0.22 0.00 0.00 -0.74 0.00 0.00 36.82 38.62 1xhj h ILE 56 CO -0.22 0.15 -0.03 0.74 0.00 0.00 0.00 178.15 178.79 1xhj h THR 57 N 0.80 1.04 -0.30 -0.27 2.02 0.33 -2.74 112.91 113.79 1xhj h THR 57 Ca 0.26 -0.36 0.00 0.00 0.77 0.00 0.00 66.41 67.08 1xhj h THR 57 Cb 0.01 1.28 -0.01 0.00 -1.74 0.00 0.00 68.15 67.69 1xhj h THR 57 CO -0.10 0.09 0.19 -0.07 0.37 0.00 0.00 175.52 176.00 1xhj h LEU 58 N -0.26 0.35 -0.36 2.58 4.07 -1.20 -1.86 115.31 118.64 1xhj h LEU 58 Ca -0.01 -0.03 0.04 0.00 0.08 0.00 0.00 57.88 57.96 1xhj h LEU 58 Cb 0.22 -0.09 -0.07 0.00 1.08 0.00 0.00 40.66 41.80 1xhj h LEU 58 CO 0.02 0.27 -0.46 0.50 -1.08 0.00 0.00 178.44 177.69 1xhj h LYS 59 N 0.39 -0.30 -0.01 1.13 3.64 -0.34 0.57 116.57 121.64 1xhj h LYS 59 Ca 0.11 0.02 0.00 0.00 -1.27 0.00 0.00 60.65 59.51 1xhj h LYS 59 Cb -0.02 0.07 -0.00 0.00 -0.41 0.00 0.00 32.23 31.87 1xhj h LYS 59 CO -0.02 -0.20 0.02 0.00 -2.27 0.00 0.00 179.45 176.97 1xhj h ALA 60 N -0.25 1.50 0.64 5.00 0.00 -1.42 -0.31 119.26 124.43 1xhj h ALA 60 Ca 0.06 -0.00 -0.03 0.00 0.00 0.00 0.00 54.91 54.94 1xhj h ALA 60 Cb 0.48 0.00 0.01 0.00 0.00 0.00 0.00 17.79 18.28 1xhj h ALA 60 CO -0.50 -0.02 -0.31 0.78 0.00 0.00 0.00 179.25 179.20 1xhj h GLY 61 N 0.00 -0.90 0.80 0.00 0.00 0.90 -2.07 103.07 101.80 1xhj h GLY 61 Ca 0.01 0.33 -0.00 0.00 0.00 0.00 0.00 47.33 47.66 1xhj h GLY 61 CO -0.00 -0.33 -0.05 0.16 0.00 0.00 0.00 176.54 176.33 1xhj h ILE 62 N -1.19 1.02 -0.74 2.60 3.07 -0.66 -2.59 117.51 119.02 1xhj h ILE 62 Ca -0.09 -0.44 0.13 0.00 1.55 0.00 0.00 64.86 66.01 1xhj h ILE 62 Cb 0.68 1.30 -0.13 0.00 -0.27 0.00 0.00 36.82 38.40 1xhj h ILE 62 CO 0.14 0.11 -0.34 -0.08 -1.05 0.00 0.00 178.15 176.93 1xhj h GLU 63 N -0.33 -0.09 0.16 0.16 4.81 -1.16 0.63 114.58 118.76 1xhj h GLU 63 Ca -0.01 0.01 0.02 0.00 -0.13 0.00 0.00 59.36 59.24 1xhj h GLU 63 Cb 0.28 0.02 -0.04 0.00 0.63 0.00 0.00 28.75 29.64 1xhj h GLU 63 CO 0.02 -0.06 -0.38 -0.09 -0.73 0.00 0.00 179.01 177.77 1xhj h ARG 64 N -0.09 -0.61 -0.15 1.92 2.43 -1.28 1.25 114.38 117.84 1xhj h ARG 64 Ca 0.29 0.04 0.04 0.00 -0.81 0.00 0.00 59.98 59.54 1xhj h ARG 64 Cb 0.57 0.14 -0.05 0.00 -0.42 0.00 0.00 29.97 30.21 1xhj h ARG 64 CO -0.80 -0.41 -0.12 0.00 -1.51 0.00 0.00 179.97 177.13 1xhj h ALA 65 N -0.11 -0.01 0.57 2.80 0.00 -0.72 0.28 119.26 122.06 1xhj h ALA 65 Ca 0.02 0.06 -0.03 0.00 0.00 0.00 0.00 54.91 54.96 1xhj h ALA 65 Cb 0.65 0.27 0.00 0.00 0.00 0.00 0.00 17.79 18.71 1xhj h ALA 65 CO -0.20 -0.57 -0.30 -0.07 0.00 0.00 0.00 179.25 178.11 1xhj h LEU 66 N -0.14 -0.73 -0.96 0.00 3.38 0.56 -1.18 115.31 116.24 1xhj h LEU 66 Ca 0.10 0.03 0.19 0.00 0.09 0.00 0.00 57.88 58.29 1xhj h LEU 66 Cb 0.28 0.20 -0.11 0.00 0.09 0.00 0.00 40.66 41.12 1xhj h LEU 66 CO -0.24 -0.49 0.55 0.45 0.09 0.00 0.00 178.44 178.80 1xhj h HIS 67 N -0.80 0.95 0.61 1.13 3.86 0.18 -2.14 115.15 118.94 1xhj h HIS 67 Ca -0.07 0.04 -0.03 0.00 -1.16 0.00 0.00 60.37 59.14 1xhj h HIS 67 Cb 0.63 -0.27 0.01 0.00 1.06 0.00 0.00 27.41 28.83 1xhj h HIS 67 CO -0.06 0.17 -0.29 1.49 0.86 0.00 0.00 177.93 180.10 1xhj h GLU 68 N 0.67 -0.78 0.00 2.45 4.81 -0.07 -3.44 114.58 118.22 1xhj h GLU 68 Ca 0.56 0.05 0.00 0.00 -0.13 0.00 0.00 59.36 59.84 1xhj h GLU 68 Cb 0.90 0.18 0.00 0.00 0.63 0.00 0.00 28.75 30.46 1xhj h GLU 68 CO -0.41 -0.48 0.00 0.39 -0.73 0.00 0.00 179.01 177.79 1xhj n GLU 69 N -5.39 0.00 -3.98 1.92 1.02 -0.48 -4.80 120.64 108.94 1xhj n GLU 69 Ca -0.12 0.00 -0.30 0.00 -0.02 0.00 0.00 57.16 56.72 1xhj n GLU 69 Cb 0.35 0.00 -0.04 0.00 -0.02 0.00 0.00 31.44 31.73 1xhj n GLU 69 CO 0.00 0.00 0.00 0.28 1.18 0.00 0.00 177.13 178.59 1xhj n VAL 70 N 0.00 -1.29 -1.30 2.62 0.31 -1.16 -4.60 118.33 112.91 1xhj n VAL 70 Ca 0.00 -0.43 -0.57 0.00 -0.01 0.00 0.00 64.34 63.33 1xhj n VAL 70 Cb 0.00 -1.17 -0.11 0.00 -0.91 0.00 0.00 33.84 31.65 1xhj n VAL 70 CO 0.00 0.00 0.00 -0.81 -1.32 0.00 0.00 176.83 174.70 1xhj n PRO 71 N -4.01 0.20 0.00 5.55 -0.04 -1.26 -0.37 135.00 135.07 1xhj n PRO 71 Ca -0.19 0.05 0.00 0.00 -0.04 0.00 0.00 63.50 63.32 1xhj n PRO 71 Cb 0.51 -1.69 0.00 0.00 -0.04 0.00 0.00 33.50 32.28 1xhj n PRO 71 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1xhj n GLY 72 N 7.26 1.36 3.76 0.55 0.00 -1.26 -5.07 105.19 111.79 1xhj n GLY 72 Ca 0.53 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 46.18 1xhj n GLY 72 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1xhj s VAL 73 N -2.00 2.81 0.00 1.61 0.11 0.50 -4.07 120.40 119.36 1xhj s VAL 73 Ca 0.00 0.57 0.00 0.00 -2.93 0.00 0.00 61.98 59.62 1xhj s VAL 73 Cb 0.00 -3.27 0.00 0.00 -1.53 0.00 0.00 36.38 31.58 1xhj s VAL 73 CO 0.00 -0.05 0.00 -0.38 -3.33 0.00 0.00 175.10 171.34 1xhj n ILE 74 N -0.95 0.00 -3.15 7.04 5.41 -1.26 -4.98 119.36 121.47 1xhj n ILE 74 Ca 0.10 0.00 0.05 0.00 1.00 0.00 0.00 62.75 63.90 1xhj n ILE 74 Cb 0.48 0.00 -0.01 0.00 -0.71 0.00 0.00 39.64 39.40 1xhj n ILE 74 CO 0.00 0.00 0.00 -0.70 0.00 0.00 0.00 176.55 175.85 1xhj s GLU 75 N -1.00 0.37 0.67 0.38 -6.30 -1.25 -5.06 118.70 106.52 1xhj s GLU 75 Ca 0.00 0.58 -0.04 0.00 -2.50 0.00 0.00 54.97 53.01 1xhj s GLU 75 Cb 0.00 0.31 0.07 0.00 0.00 0.00 0.00 34.13 34.51 1xhj s GLU 75 CO 0.00 -0.48 0.96 0.54 0.02 0.00 0.00 175.26 176.30 1xhj s VAL 76 N 2.90 2.36 -0.11 3.70 0.11 -1.26 -3.93 120.40 124.17 1xhj s VAL 76 Ca 0.12 -0.42 -0.03 0.00 -2.93 0.00 0.00 61.98 58.71 1xhj s VAL 76 Cb -0.11 -2.94 0.05 0.00 -1.53 0.00 0.00 36.38 31.86 1xhj s VAL 76 CO -0.18 0.00 0.15 -1.61 -3.33 0.00 0.00 175.10 170.13 1xhj s GLU 77 N -5.12 0.04 -0.66 1.54 0.41 -0.94 -4.94 118.70 109.03 1xhj s GLU 77 Ca 0.61 0.41 -0.02 0.00 -0.41 0.00 0.00 54.97 55.55 1xhj s GLU 77 Cb -0.09 -0.64 0.17 0.00 -1.78 0.00 0.00 34.13 31.79 1xhj s GLU 77 CO 0.43 -0.41 0.48 -1.14 -0.49 0.00 0.00 175.26 174.13 1xhj s GLN 78 N 2.26 2.63 0.27 1.61 -0.44 -1.25 0.10 119.66 124.84 1xhj s GLN 78 Ca 0.04 -2.67 -0.06 0.00 -2.50 0.00 0.00 55.36 50.17 1xhj s GLN 78 Cb -0.13 -3.73 -0.05 0.00 -1.64 0.00 0.00 33.01 27.45 1xhj s GLN 78 CO -0.07 -1.19 0.54 0.14 0.50 0.00 0.00 175.29 175.22 1xhj s VAL 79 N -0.31 5.02 0.65 1.34 -7.23 -0.65 -4.93 120.40 114.30 1xhj s VAL 79 Ca 0.19 0.11 0.04 0.00 -1.81 0.00 0.00 61.98 60.51 1xhj s VAL 79 Cb -0.18 -3.71 0.12 0.00 0.56 0.00 0.00 36.38 33.17 1xhj s VAL 79 CO -0.05 -0.26 0.90 0.49 -0.31 0.00 0.00 175.10 175.87 1xhj n PHE 80 N -0.74 -2.64 -1.73 2.82 3.72 -1.26 -1.96 117.46 115.67 1xhj n PHE 80 Ca -0.01 -1.91 -0.36 0.00 -0.05 0.00 0.00 57.45 55.12 1xhj n PHE 80 Cb 0.53 -0.64 -0.05 0.00 -0.94 0.00 0.00 39.48 38.39 1xhj n PHE 80 CO 0.00 0.00 0.00 -0.11 -0.05 0.00 0.00 176.76 176.60 1xhj n LEU 81 N 0.00 3.84 -4.44 4.37 7.94 -1.26 -4.85 117.00 122.60 1xhj n LEU 81 Ca 0.16 -3.18 -0.32 0.00 -1.11 0.00 0.00 56.01 51.56 1xhj n LEU 81 Cb 0.59 -1.48 0.14 0.00 0.53 0.00 0.00 43.42 43.19 1xhj n LEU 81 CO 0.39 -0.92 -0.00 -1.84 -1.11 0.00 0.00 177.39 173.91 1xhj n GLU 82 N 7.67 -0.49 0.11 1.96 0.28 -1.26 -4.94 120.64 123.97 1xhj n GLU 82 Ca 0.48 -0.10 -0.08 0.00 -0.16 0.00 0.00 57.16 57.30 1xhj n GLU 82 Cb 0.44 -1.93 -0.05 0.00 1.43 0.00 0.00 31.44 31.33 1xhj n GLU 82 CO 0.00 0.00 0.00 0.45 -0.16 0.00 0.00 177.13 177.42 1xhj h HIS 83 N -1.69 -0.34 -3.68 -1.84 3.86 -2.07 -3.50 115.15 105.89 1xhj h HIS 83 Ca -0.45 -0.01 0.00 0.00 -1.16 0.00 0.00 60.37 58.76 1xhj h HIS 83 Cb 1.29 0.11 0.00 0.00 1.06 0.00 0.00 27.41 29.87 1xhj h HIS 83 CO 0.38 -0.09 -0.90 1.58 0.86 0.00 0.00 177.93 179.76 1xhj n HIS 84 N -5.02 -4.37 -3.64 2.45 -0.00 -1.26 -5.07 115.22 98.32 1xhj n HIS 84 Ca -0.06 2.32 -0.09 0.00 0.46 0.00 0.00 57.72 60.35 1xhj n HIS 84 Cb 0.20 -3.51 -0.07 0.00 -0.12 0.00 0.00 29.99 26.50 1xhj n HIS 84 CO 0.00 0.00 0.00 -3.38 0.46 0.00 0.00 176.34 173.42 1xhj s HIS 85 N -3.35 -0.71 -0.74 1.57 -3.43 -1.26 -5.11 115.29 102.26 1xhj s HIS 85 Ca 0.00 1.59 -0.00 0.00 -0.80 0.00 0.00 55.06 55.85 1xhj s HIS 85 Cb 0.00 0.39 0.18 0.00 -1.43 0.00 0.00 32.58 31.73 1xhj s HIS 85 CO 0.00 -0.35 0.58 -3.38 -2.00 0.00 0.00 174.74 169.59 1xhj s HIS 86 N 0.77 3.62 0.00 0.38 -3.43 -1.26 -5.08 115.29 110.29 1xhj s HIS 86 Ca -0.03 -3.02 0.00 0.00 -0.80 0.00 0.00 55.06 51.21 1xhj s HIS 86 Cb -0.05 -3.08 0.00 0.00 -1.43 0.00 0.00 32.58 28.02 1xhj s HIS 86 CO -0.08 -0.72 0.00 -2.39 -2.00 0.00 0.00 174.74 169.54 1xhj n HIS 87 N 2.64 -1.39 1.84 0.38 1.44 -1.26 -5.39 115.22 113.49 1xhj n HIS 87 Ca 0.16 0.00 0.15 0.00 -2.01 0.00 0.00 57.72 56.02 1xhj n HIS 87 Cb 0.36 0.00 0.81 0.00 0.12 0.00 0.00 29.99 31.28 1xhj n HIS 87 CO 0.00 0.00 0.00 1.58 -2.81 0.00 0.00 176.34 175.11