#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1h4b n ASP 2 N 0.00 0.07 -4.61 0.00 8.00 -1.26 -4.60 116.55 114.15 1h4b n ASP 2 Ca 0.00 0.51 -0.43 0.00 0.71 0.00 0.00 54.79 55.58 1h4b n ASP 2 Cb 0.00 -0.53 -0.02 0.00 -0.02 0.00 0.00 41.12 40.55 1h4b n ASP 2 CO 0.00 0.00 0.00 -0.62 -0.39 0.00 0.00 177.20 176.19 1h4b s ASP 3 N -3.13 6.67 0.42 -2.24 2.15 -1.26 -5.01 116.67 114.26 1h4b s ASP 3 Ca 0.08 0.62 0.08 0.00 0.43 0.00 0.00 52.55 53.75 1h4b s ASP 3 Cb 0.11 -2.55 -0.03 0.00 -0.30 0.00 0.00 42.92 40.15 1h4b s ASP 3 CO 0.33 -1.20 0.29 -1.38 -0.17 0.00 0.00 175.17 173.05 1h4b s HIS 4 N 4.38 2.66 0.28 -5.34 0.00 -1.26 -5.01 115.29 111.01 1h4b s HIS 4 Ca 0.49 -0.53 0.31 0.00 -3.00 0.00 0.00 55.06 52.32 1h4b s HIS 4 Cb -0.09 -2.08 1.45 0.00 -4.00 0.00 0.00 32.58 27.86 1h4b s HIS 4 CO 0.29 0.01 2.03 -1.00 -1.00 0.00 0.00 174.74 175.07 1h4b h PRO 5 N 1.20 0.00 -0.68 -0.38 0.13 -1.99 -2.83 132.00 127.45 1h4b h PRO 5 Ca -0.42 0.00 -0.04 0.00 -0.87 0.00 0.00 66.00 64.67 1h4b h PRO 5 Cb 1.26 0.00 -0.03 0.00 0.13 0.00 0.00 31.00 32.36 1h4b h PRO 5 CO 0.63 0.09 0.28 1.96 -0.23 0.00 0.00 178.00 180.73 1h4b h GLN 6 N 0.00 1.00 -0.40 0.86 4.20 -2.00 -2.71 115.11 116.07 1h4b h GLN 6 Ca -0.00 -0.17 0.05 0.00 0.06 0.00 0.00 58.65 58.59 1h4b h GLN 6 Cb 0.44 -0.17 -0.05 0.00 0.30 0.00 0.00 27.48 28.00 1h4b h GLN 6 CO 0.01 0.83 0.12 -0.44 -0.67 0.00 0.00 178.83 178.68 1h4b h ASP 7 N 0.95 0.10 -1.07 1.46 3.32 -1.91 -0.21 116.42 119.06 1h4b h ASP 7 Ca 0.23 0.05 0.28 0.00 0.02 0.00 0.00 57.03 57.61 1h4b h ASP 7 Cb 0.19 0.05 -0.09 0.00 0.22 0.00 0.00 39.33 39.70 1h4b h ASP 7 CO -0.02 0.09 0.69 0.11 -1.72 0.00 0.00 179.24 178.39 1h4b h LYS 8 N 0.27 0.34 -0.39 3.56 1.57 -1.59 0.40 116.57 120.73 1h4b h LYS 8 Ca 0.19 -0.02 0.01 0.00 -1.87 0.00 0.00 60.65 58.96 1h4b h LYS 8 Cb 0.19 -0.08 -0.02 0.00 0.08 0.00 0.00 32.23 32.40 1h4b h LYS 8 CO -0.21 0.22 0.24 0.00 -0.57 0.00 0.00 179.45 179.13 1h4b h ALA 9 N 1.61 0.49 -0.52 3.86 0.00 -1.00 0.96 119.26 124.67 1h4b h ALA 9 Ca 0.61 -0.01 -0.10 0.00 0.00 0.00 0.00 54.91 55.41 1h4b h ALA 9 Cb 1.63 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 19.28 1h4b h ALA 9 CO -0.30 -0.09 -0.06 0.93 0.00 0.00 0.00 179.25 179.74 1h4b h GLU 10 N 0.48 0.95 -0.55 0.00 5.08 -0.24 -0.87 114.58 119.43 1h4b h GLU 10 Ca 0.15 -0.33 -0.09 0.00 -1.00 0.00 0.00 59.36 58.09 1h4b h GLU 10 Cb -0.02 -0.07 -0.02 0.00 0.50 0.00 0.00 28.75 29.14 1h4b h GLU 10 CO -0.06 0.99 0.00 0.00 -1.00 0.00 0.00 179.01 178.95 1h4b h ARG 11 N 0.82 0.97 -0.61 2.33 3.08 -0.46 -0.54 114.38 119.97 1h4b h ARG 11 Ca 0.14 -0.31 -0.06 0.00 0.07 0.00 0.00 59.98 59.82 1h4b h ARG 11 Cb 0.60 -0.09 -0.02 0.00 0.08 0.00 0.00 29.97 30.54 1h4b h ARG 11 CO 0.04 0.97 0.15 0.93 -1.07 0.00 0.00 179.97 180.99 1h4b h GLU 12 N 0.85 0.98 -0.53 0.04 5.08 0.11 0.48 114.58 121.59 1h4b h GLU 12 Ca 0.16 -0.24 -0.11 0.00 -1.00 0.00 0.00 59.36 58.17 1h4b h GLU 12 Cb 0.53 -0.13 -0.02 0.00 0.50 0.00 0.00 28.75 29.64 1h4b h GLU 12 CO 0.03 0.89 -0.08 0.00 -1.00 0.00 0.00 179.01 178.85 1h4b h ARG 13 N 0.89 0.99 -0.19 2.33 3.08 -0.94 0.42 114.38 120.96 1h4b h ARG 13 Ca 0.19 -0.36 -0.10 0.00 0.07 0.00 0.00 59.98 59.79 1h4b h ARG 13 Cb 0.36 -0.07 -0.00 0.00 0.08 0.00 0.00 29.97 30.34 1h4b h ARG 13 CO 0.00 1.04 -0.26 0.82 -1.07 0.00 0.00 179.97 180.50 1h4b h ILE 14 N 0.86 1.34 -0.36 2.04 2.04 -0.81 -1.96 117.51 120.65 1h4b h ILE 14 Ca 0.14 -1.47 -0.09 0.00 1.00 0.00 0.00 64.86 64.44 1h4b h ILE 14 Cb 0.64 1.84 -0.02 0.00 -0.74 0.00 0.00 36.82 38.55 1h4b h ILE 14 CO 0.04 0.45 -0.16 0.15 0.00 0.00 0.00 178.15 178.63 1h4b h PHE 15 N 0.17 0.73 -0.04 1.37 3.04 0.07 -2.10 116.94 120.18 1h4b h PHE 15 Ca 0.02 -0.14 -0.06 0.00 3.98 0.00 0.00 57.97 61.77 1h4b h PHE 15 Cb 0.83 -0.19 -0.01 0.00 2.56 0.00 0.00 35.95 39.15 1h4b h PHE 15 CO 0.09 0.78 -0.25 0.87 -2.02 0.00 0.00 178.31 177.78 1h4b h LYS 16 N 0.60 0.07 -0.21 1.11 1.57 -0.06 -1.83 116.57 117.82 1h4b h LYS 16 Ca 0.10 -0.02 -0.15 0.00 -1.87 0.00 0.00 60.65 58.71 1h4b h LYS 16 Cb 0.61 -0.01 -0.01 0.00 0.08 0.00 0.00 32.23 32.90 1h4b h LYS 16 CO 0.04 0.33 -0.50 0.00 -0.57 0.00 0.00 179.45 178.75 1h4b h ARG 17 N 0.07 0.56 -0.04 3.15 3.08 -0.69 -3.20 114.38 117.32 1h4b h ARG 17 Ca 0.01 -0.33 -0.01 0.00 0.07 0.00 0.00 59.98 59.72 1h4b h ARG 17 Cb 0.49 0.03 -0.00 0.00 0.08 0.00 0.00 29.97 30.56 1h4b h ARG 17 CO 0.03 0.93 -0.02 0.74 -1.07 0.00 0.00 179.97 180.59 1h4b h PHE 18 N 0.45 0.09 -1.53 3.04 0.04 -0.96 -3.40 116.94 114.67 1h4b h PHE 18 Ca 0.02 -0.02 -0.52 0.00 2.80 0.00 0.00 57.97 60.25 1h4b h PHE 18 Cb 1.03 -0.02 -0.00 0.00 2.20 0.00 0.00 35.95 39.15 1h4b h PHE 18 CO 0.04 0.47 1.59 -3.47 -0.60 0.00 0.00 178.31 176.34 1h4b n ASP 19 N -4.83 2.38 0.04 2.17 2.03 -0.75 -4.51 116.55 113.08 1h4b n ASP 19 Ca -0.08 -0.20 -0.13 0.00 0.52 0.00 0.00 54.79 54.91 1h4b n ASP 19 Cb 0.23 -1.50 -0.09 0.00 -0.72 0.00 0.00 41.12 39.05 1h4b n ASP 19 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1h4b h ALA 20 N 17.28 -0.11 0.01 -1.67 0.00 -1.84 -3.31 119.26 129.62 1h4b h ALA 20 Ca -0.27 -0.18 -0.27 0.00 0.00 0.00 0.00 54.91 54.18 1h4b h ALA 20 Cb 1.27 0.04 -0.04 0.00 0.00 0.00 0.00 17.79 19.06 1h4b h ALA 20 CO 1.12 -0.38 -1.52 -2.95 0.00 0.00 0.00 179.25 175.51 1h4b h ASN 21 N -0.48 0.03 -0.18 0.00 -1.07 -1.92 -3.48 115.58 108.48 1h4b h ASN 21 Ca -0.01 -0.05 0.00 0.00 0.07 0.00 0.00 56.30 56.31 1h4b h ASN 21 Cb 0.40 -0.01 0.00 0.00 -2.07 0.00 0.00 38.32 36.65 1h4b h ASN 21 CO 0.02 1.04 0.00 0.61 0.07 0.00 0.00 177.43 179.17 1h4b n GLY 22 N 1.52 1.20 0.59 9.14 0.00 -1.25 -4.97 105.19 111.42 1h4b n GLY 22 Ca -0.13 -0.25 0.11 0.00 0.00 0.00 0.00 46.02 45.75 1h4b n GLY 22 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 1h4b n ASP 23 N 0.55 1.78 0.00 1.61 5.75 -1.26 -4.88 116.55 120.09 1h4b n ASP 23 Ca 0.00 -1.71 0.00 0.00 -0.01 0.00 0.00 54.79 53.07 1h4b n ASP 23 Cb 0.16 -0.10 0.00 0.00 -1.03 0.00 0.00 41.12 40.15 1h4b n ASP 23 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1h4b n GLY 24 N 1.16 0.81 3.09 6.12 0.00 -1.26 -5.04 105.19 110.07 1h4b n GLY 24 Ca 0.17 0.00 -0.20 0.00 0.00 0.00 0.00 46.02 45.99 1h4b n GLY 24 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1h4b s LYS 25 N -0.70 0.90 -0.11 1.61 -2.85 -1.26 -4.00 119.74 113.33 1h4b s LYS 25 Ca 0.00 -0.55 -0.00 0.00 -1.00 0.00 0.00 55.97 54.41 1h4b s LYS 25 Cb 0.00 -0.88 -0.02 0.00 -2.06 0.00 0.00 37.83 34.87 1h4b s LYS 25 CO 0.00 0.23 -0.10 0.42 0.10 0.00 0.00 175.35 176.00 1h4b s ILE 26 N -0.54 3.39 0.35 3.79 1.01 -0.36 -4.81 121.20 124.03 1h4b s ILE 26 Ca 0.03 -0.56 0.07 0.00 0.00 0.00 0.00 60.65 60.19 1h4b s ILE 26 Cb -0.06 -2.42 -0.02 0.00 0.01 0.00 0.00 42.46 39.97 1h4b s ILE 26 CO 0.00 0.54 0.33 -0.94 0.00 0.00 0.00 174.94 174.88 1h4b s SER 27 N -0.07 5.32 0.25 3.58 1.04 -1.26 -1.41 113.70 121.15 1h4b s SER 27 Ca -0.01 -0.51 -0.04 0.00 0.48 0.00 0.00 55.95 55.88 1h4b s SER 27 Cb -0.14 -0.92 0.50 0.00 0.10 0.00 0.00 66.02 65.56 1h4b s SER 27 CO 0.03 -0.42 1.70 0.00 0.98 0.00 0.00 173.24 175.53 1h4b h ALA 28 N 1.16 1.06 -0.99 5.32 0.00 -1.93 0.64 119.26 124.51 1h4b h ALA 28 Ca -0.44 0.15 0.05 0.00 0.00 0.00 0.00 54.91 54.66 1h4b h ALA 28 Cb 1.26 0.17 -0.06 0.00 0.00 0.00 0.00 17.79 19.15 1h4b h ALA 28 CO 0.57 -0.29 0.65 0.00 0.00 0.00 0.00 179.25 180.18 1h4b h ALA 29 N 1.60 1.38 0.13 0.00 0.00 -1.96 2.15 119.26 122.55 1h4b h ALA 29 Ca 0.43 -0.04 -0.01 0.00 0.00 0.00 0.00 54.91 55.30 1h4b h ALA 29 Cb 0.72 -0.33 0.00 0.00 0.00 0.00 0.00 17.79 18.18 1h4b h ALA 29 CO -0.47 0.50 -0.06 0.93 0.00 0.00 0.00 179.25 180.15 1h4b h GLU 30 N 1.21 -0.16 -0.66 0.00 5.08 -0.57 0.10 114.58 119.58 1h4b h GLU 30 Ca 0.41 0.01 -0.02 0.00 -1.00 0.00 0.00 59.36 58.75 1h4b h GLU 30 Cb 0.07 0.04 -0.03 0.00 0.50 0.00 0.00 28.75 29.33 1h4b h GLU 30 CO -0.14 0.29 0.32 1.25 -1.00 0.00 0.00 179.01 179.73 1h4b h LEU 31 N -0.90 0.87 -0.36 1.33 5.85 0.20 -1.26 115.31 121.04 1h4b h LEU 31 Ca -0.02 -0.13 -0.03 0.00 0.84 0.00 0.00 57.88 58.55 1h4b h LEU 31 Cb 0.52 -0.22 -0.02 0.00 0.37 0.00 0.00 40.66 41.32 1h4b h LEU 31 CO 0.03 0.75 0.12 1.23 -0.34 0.00 0.00 178.44 180.22 1h4b h GLY 32 N 0.92 0.59 0.62 3.75 0.00 0.35 0.54 103.07 109.83 1h4b h GLY 32 Ca 0.23 -0.35 0.07 0.00 0.00 0.00 0.00 47.33 47.28 1h4b h GLY 32 CO -0.03 0.32 0.35 0.83 0.00 0.00 0.00 176.54 178.01 1h4b h GLU 33 N 0.42 0.61 -0.20 4.80 5.08 -0.36 0.28 114.58 125.21 1h4b h GLU 33 Ca 0.12 -0.04 -0.20 0.00 -1.00 0.00 0.00 59.36 58.23 1h4b h GLU 33 Cb 0.24 -0.14 0.00 0.00 0.50 0.00 0.00 28.75 29.36 1h4b h GLU 33 CO -0.00 0.40 -0.68 0.00 -1.00 0.00 0.00 179.01 177.73 1h4b h ALA 34 N 1.36 0.41 -0.35 3.43 0.00 -0.93 -2.95 119.26 120.24 1h4b h ALA 34 Ca 0.30 -0.57 0.02 0.00 0.00 0.00 0.00 54.91 54.67 1h4b h ALA 34 Cb 0.23 -0.04 -0.02 0.00 0.00 0.00 0.00 17.79 17.96 1h4b h ALA 34 CO -0.21 0.69 0.23 -0.07 0.00 0.00 0.00 179.25 179.90 1h4b h LEU 35 N 0.56 0.33 -1.49 0.00 3.38 0.12 -1.41 115.31 116.80 1h4b h LEU 35 Ca -0.02 -0.01 0.27 0.00 0.09 0.00 0.00 57.88 58.21 1h4b h LEU 35 Cb 1.29 -0.08 -0.04 0.00 0.09 0.00 0.00 40.66 41.93 1h4b h LEU 35 CO 0.14 0.23 0.96 0.50 0.09 0.00 0.00 178.44 180.37 1h4b h LYS 36 N 0.39 0.00 -0.38 1.13 3.64 -0.31 0.80 116.57 121.85 1h4b h LYS 36 Ca 0.14 0.00 0.11 0.00 -1.27 0.00 0.00 60.65 59.63 1h4b h LYS 36 Cb 0.08 0.00 -0.02 0.00 -0.41 0.00 0.00 32.23 31.88 1h4b h LYS 36 CO -0.03 0.00 0.45 0.00 -2.27 0.00 0.00 179.45 177.60 1h4b h THR 37 N 0.00 0.32 -0.68 1.00 1.03 -1.43 0.27 112.91 113.41 1h4b h THR 37 Ca 0.44 0.00 0.05 0.00 -0.01 0.00 0.00 66.41 66.89 1h4b h THR 37 Cb 2.36 0.63 -0.04 0.00 -1.07 0.00 0.00 68.15 70.02 1h4b h THR 37 CO -0.00 0.00 0.45 -0.07 -0.01 0.00 0.00 175.52 175.89 1h4b h LEU 38 N 0.00 0.64 0.00 0.00 3.38 0.41 -3.45 115.31 116.29 1h4b h LEU 38 Ca 0.18 -0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.15 1h4b h LEU 38 Cb 1.09 -0.14 0.00 0.00 0.09 0.00 0.00 40.66 41.70 1h4b h LEU 38 CO -0.00 0.42 0.00 0.61 0.09 0.00 0.00 178.44 179.56 1h4b n GLY 39 N -1.45 0.63 2.67 0.83 0.00 0.96 -4.78 105.19 104.03 1h4b n GLY 39 Ca 0.09 0.00 -0.08 0.00 0.00 0.00 0.00 46.02 46.03 1h4b n GLY 39 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1h4b n SER 40 N -0.06 -1.22 -4.15 1.61 7.64 -1.26 -5.13 113.62 111.05 1h4b n SER 40 Ca 0.00 -2.78 -0.16 0.00 1.01 0.00 0.00 58.87 56.94 1h4b n SER 40 Cb 0.03 0.82 -0.10 0.00 -1.01 0.00 0.00 64.21 63.95 1h4b n SER 40 CO 0.00 0.00 0.00 -0.51 -3.01 0.00 0.00 175.04 171.52 1h4b s ILE 41 N -0.55 0.32 0.30 0.44 2.07 -1.26 -5.17 121.20 117.35 1h4b s ILE 41 Ca 0.24 -2.00 0.06 0.00 -1.41 0.00 0.00 60.65 57.54 1h4b s ILE 41 Cb 0.39 -2.56 -0.06 0.00 0.13 0.00 0.00 42.46 40.36 1h4b s ILE 41 CO -0.06 0.00 -0.04 0.42 -1.91 0.00 0.00 174.94 173.35 1h4b s THR 42 N -3.80 1.65 0.27 4.00 -4.23 -1.26 -5.03 115.64 107.23 1h4b s THR 42 Ca 0.37 -2.10 0.03 0.00 -1.18 0.00 0.00 61.69 58.82 1h4b s THR 42 Cb 0.06 -2.55 0.03 0.00 1.34 0.00 0.00 72.50 71.38 1h4b s THR 42 CO 0.15 -0.23 1.67 1.55 -0.54 0.00 0.00 174.62 177.22 1h4b h PRO 43 N 2.20 0.37 0.00 3.99 0.13 -1.99 -2.71 132.00 133.99 1h4b h PRO 43 Ca -0.40 -0.18 -0.02 0.00 -0.87 0.00 0.00 66.00 64.53 1h4b h PRO 43 Cb 1.24 -0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.36 1h4b h PRO 43 CO 0.69 0.71 -0.09 -0.44 -0.23 0.00 0.00 178.00 178.63 1h4b h ASP 44 N 0.31 0.00 0.50 1.44 3.32 -1.99 0.16 116.42 120.16 1h4b h ASP 44 Ca 0.03 0.00 -0.30 0.00 0.02 0.00 0.00 57.03 56.78 1h4b h ASP 44 Cb 0.82 0.00 0.01 0.00 0.22 0.00 0.00 39.33 40.38 1h4b h ASP 44 CO 0.07 0.09 -1.40 -0.33 -1.72 0.00 0.00 179.24 175.95 1h4b h GLU 45 N 0.00 0.31 -0.33 3.56 5.08 -1.90 -2.65 114.58 118.64 1h4b h GLU 45 Ca -0.00 -0.52 -0.12 0.00 -1.00 0.00 0.00 59.36 57.72 1h4b h GLU 45 Cb 0.18 0.20 -0.01 0.00 0.50 0.00 0.00 28.75 29.61 1h4b h GLU 45 CO 0.01 1.22 -0.27 0.28 -1.00 0.00 0.00 179.01 179.25 1h4b h VAL 46 N 0.08 1.28 -0.40 3.13 2.07 -1.09 -1.14 116.25 120.17 1h4b h VAL 46 Ca -0.20 -1.38 -0.14 0.00 0.82 0.00 0.00 66.70 65.80 1h4b h VAL 46 Cb 2.02 1.32 -0.01 0.00 -1.52 0.00 0.00 31.29 33.10 1h4b h VAL 46 CO 0.20 0.45 -0.31 0.11 0.02 0.00 0.00 177.57 178.04 1h4b h LYS 47 N 0.58 0.88 -0.62 1.57 1.57 -0.77 -2.55 116.57 117.22 1h4b h LYS 47 Ca 0.07 -0.41 -0.09 0.00 -1.87 0.00 0.00 60.65 58.35 1h4b h LYS 47 Cb 0.76 -0.01 -0.02 0.00 0.08 0.00 0.00 32.23 33.04 1h4b h LYS 47 CO 0.06 1.06 0.02 1.25 -0.57 0.00 0.00 179.45 181.27 1h4b h HIS 48 N 0.74 1.16 -0.56 -1.35 2.76 -1.20 -1.50 115.15 115.21 1h4b h HIS 48 Ca 0.08 -0.19 0.02 0.00 -2.20 0.00 0.00 60.37 58.08 1h4b h HIS 48 Cb 0.87 -0.31 -0.03 0.00 1.55 0.00 0.00 27.41 29.49 1h4b h HIS 48 CO 0.05 1.01 0.35 0.52 -1.30 0.00 0.00 177.93 178.57 1h4b h MET 49 N 0.99 0.69 -0.16 5.26 2.86 -1.03 -1.30 114.93 122.24 1h4b h MET 49 Ca 0.18 -0.04 -0.01 0.00 -2.06 0.00 0.00 59.70 57.77 1h4b h MET 49 Cb 0.53 -0.16 -0.01 0.00 0.06 0.00 0.00 31.60 32.03 1h4b h MET 49 CO 0.03 0.46 0.08 0.52 1.06 0.00 0.00 176.91 179.05 1h4b h MET 50 N 0.71 0.23 -0.00 1.72 2.07 -1.17 0.95 114.93 119.44 1h4b h MET 50 Ca 0.22 -0.03 0.00 0.00 -2.07 0.00 0.00 59.70 57.82 1h4b h MET 50 Cb -0.02 -0.04 -0.00 0.00 -1.87 0.00 0.00 31.60 29.67 1h4b h MET 50 CO -0.08 0.28 0.12 0.00 1.07 0.00 0.00 176.91 178.30 1h4b h ALA 51 N 0.94 1.13 0.02 6.32 0.00 -0.77 1.69 119.26 128.59 1h4b h ALA 51 Ca 0.05 -0.00 -0.37 0.00 0.00 0.00 0.00 54.91 54.59 1h4b h ALA 51 Cb 0.12 0.00 -0.06 0.00 0.00 0.00 0.00 17.79 17.85 1h4b h ALA 51 CO -0.01 -0.12 -2.30 0.39 0.00 0.00 0.00 179.25 177.21 1h4b n GLU 52 N -3.03 0.68 0.07 0.00 1.02 -0.35 -4.36 120.64 114.67 1h4b n GLU 52 Ca -0.03 0.14 -0.11 0.00 -0.02 0.00 0.00 57.16 57.15 1h4b n GLU 52 Cb 0.18 -1.58 -0.13 0.00 -0.02 0.00 0.00 31.44 29.90 1h4b n GLU 52 CO 0.00 0.00 0.00 0.82 1.18 0.00 0.00 177.13 179.13 1h4b h ILE 53 N 0.01 1.57 -1.74 -3.67 2.04 0.20 -3.42 117.51 112.50 1h4b h ILE 53 Ca -0.52 -3.24 -0.48 0.00 1.00 0.00 0.00 64.86 61.62 1h4b h ILE 53 Cb 2.02 2.85 0.00 0.00 -0.74 0.00 0.00 36.82 40.96 1h4b h ILE 53 CO -0.01 0.92 1.57 -0.62 0.00 0.00 0.00 178.15 180.00 1h4b s ASP 54 N -6.84 4.70 0.08 1.72 -1.08 0.57 -4.81 116.67 111.01 1h4b s ASP 54 Ca -0.01 1.07 -0.18 0.00 -0.52 0.00 0.00 52.55 52.90 1h4b s ASP 54 Cb 0.09 -2.51 -0.09 0.00 -1.46 0.00 0.00 42.92 38.95 1h4b s ASP 54 CO 0.84 -2.68 1.45 0.71 0.52 0.00 0.00 175.17 176.01 1h4b h THR 55 N 7.50 1.29 0.11 1.71 1.35 -1.86 -3.32 112.91 119.68 1h4b h THR 55 Ca -0.26 -1.14 -0.32 0.00 -0.55 0.00 0.00 66.41 64.14 1h4b h THR 55 Cb 1.25 1.53 -0.01 0.00 -1.73 0.00 0.00 68.15 69.18 1h4b h THR 55 CO 1.14 0.35 -1.71 -2.24 -0.25 0.00 0.00 175.52 172.82 1h4b h ASP 56 N 0.22 0.35 0.00 5.36 2.03 -1.92 -3.49 116.42 118.97 1h4b h ASP 56 Ca 0.06 -0.85 0.00 0.00 -0.73 0.00 0.00 57.03 55.51 1h4b h ASP 56 Cb 0.58 -0.11 0.00 0.00 -0.83 0.00 0.00 39.33 38.96 1h4b h ASP 56 CO 0.03 1.73 0.00 0.61 -1.03 0.00 0.00 179.24 180.58 1h4b n GLY 57 N 1.82 1.98 0.04 7.15 0.00 -1.25 -4.98 105.19 109.95 1h4b n GLY 57 Ca -0.30 0.00 0.15 0.00 0.00 0.00 0.00 46.02 45.87 1h4b n GLY 57 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 1h4b n ASP 58 N 0.00 0.16 0.00 1.61 5.75 -1.26 -4.85 116.55 117.96 1h4b n ASP 58 Ca 0.00 -0.62 0.00 0.00 -0.01 0.00 0.00 54.79 54.16 1h4b n ASP 58 Cb 0.00 -0.12 0.00 0.00 -1.03 0.00 0.00 41.12 39.97 1h4b n ASP 58 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1h4b n GLY 59 N 1.17 0.50 3.09 6.12 0.00 -1.26 -5.06 105.19 109.75 1h4b n GLY 59 Ca 0.18 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 46.10 1h4b n GLY 59 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1h4b s PHE 60 N -2.13 0.65 -0.15 1.61 0.08 -1.26 -4.40 117.98 112.37 1h4b s PHE 60 Ca 0.00 -0.77 -0.03 0.00 0.12 0.00 0.00 56.93 56.24 1h4b s PHE 60 Cb 0.00 -0.41 -0.03 0.00 -0.57 0.00 0.00 43.02 42.02 1h4b s PHE 60 CO 0.00 -0.19 -0.05 0.42 -0.10 0.00 0.00 175.22 175.30 1h4b s ILE 61 N -2.73 3.76 0.42 0.64 -1.09 -0.50 -4.78 121.20 116.92 1h4b s ILE 61 Ca 0.00 -0.40 0.06 0.00 -2.23 0.00 0.00 60.65 58.08 1h4b s ILE 61 Cb -0.01 -2.64 0.01 0.00 -1.58 0.00 0.00 42.46 38.24 1h4b s ILE 61 CO -0.04 0.49 0.59 -0.94 -1.23 0.00 0.00 174.94 173.82 1h4b s SER 62 N 0.40 5.69 0.24 3.58 1.04 -1.26 -1.23 113.70 122.16 1h4b s SER 62 Ca -0.05 -0.21 -0.05 0.00 0.48 0.00 0.00 55.95 56.12 1h4b s SER 62 Cb -0.14 -0.95 0.37 0.00 0.10 0.00 0.00 66.02 65.40 1h4b s SER 62 CO 0.03 -0.74 1.79 0.15 0.98 0.00 0.00 173.24 175.46 1h4b h PHE 63 N 0.57 0.74 -0.30 5.02 3.57 -1.96 0.27 116.94 124.85 1h4b h PHE 63 Ca -0.43 0.03 -0.00 0.00 3.53 0.00 0.00 57.97 61.10 1h4b h PHE 63 Cb 1.27 -0.22 -0.01 0.00 2.79 0.00 0.00 35.95 39.78 1h4b h PHE 63 CO 0.41 0.28 0.18 0.37 -2.23 0.00 0.00 178.31 177.32 1h4b h GLN 64 N 0.69 0.41 -0.21 1.11 5.75 -1.93 0.22 115.11 121.15 1h4b h GLN 64 Ca 0.38 -0.04 -0.00 0.00 -0.15 0.00 0.00 58.65 58.83 1h4b h GLN 64 Cb 0.38 -0.08 -0.01 0.00 1.07 0.00 0.00 27.48 28.83 1h4b h GLN 64 CO -0.26 0.33 0.11 0.93 -2.65 0.00 0.00 178.83 177.29 1h4b h GLU 65 N 0.38 0.29 -0.63 1.69 5.08 -1.56 -0.51 114.58 119.32 1h4b h GLU 65 Ca 0.11 -0.04 -0.02 0.00 -1.00 0.00 0.00 59.36 58.42 1h4b h GLU 65 Cb 0.03 -0.06 -0.03 0.00 0.50 0.00 0.00 28.75 29.19 1h4b h GLU 65 CO -0.02 0.28 0.33 0.35 -1.00 0.00 0.00 179.01 178.95 1h4b h PHE 66 N 0.23 0.86 -0.18 4.33 3.04 -0.24 -1.14 116.94 123.84 1h4b h PHE 66 Ca 0.07 -0.02 -0.02 0.00 3.98 0.00 0.00 57.97 61.98 1h4b h PHE 66 Cb 0.07 -0.28 -0.01 0.00 2.56 0.00 0.00 35.95 38.30 1h4b h PHE 66 CO -0.04 0.61 0.02 1.15 -2.02 0.00 0.00 178.31 178.03 1h4b h THR 67 N 0.88 1.23 -0.84 4.41 2.02 -0.02 0.96 112.91 121.54 1h4b h THR 67 Ca 0.22 -0.77 -0.01 0.00 0.77 0.00 0.00 66.41 66.63 1h4b h THR 67 Cb 0.05 1.40 -0.04 0.00 -1.74 0.00 0.00 68.15 67.81 1h4b h THR 67 CO -0.03 0.23 0.50 0.44 0.37 0.00 0.00 175.52 177.03 1h4b h ASP 68 N 0.08 1.02 0.20 4.18 3.32 -0.69 -0.42 116.42 124.11 1h4b h ASP 68 Ca 0.05 -0.06 -0.28 0.00 0.02 0.00 0.00 57.03 56.76 1h4b h ASP 68 Cb 0.33 -0.26 0.02 0.00 0.22 0.00 0.00 39.33 39.65 1h4b h ASP 68 CO 0.01 0.79 -1.16 0.15 -1.72 0.00 0.00 179.24 177.30 1h4b h PHE 69 N 1.17 0.89 -0.23 4.55 3.04 -0.99 -3.01 116.94 122.35 1h4b h PHE 69 Ca 0.30 -0.54 -0.00 0.00 3.98 0.00 0.00 57.97 61.71 1h4b h PHE 69 Cb -0.04 -0.08 -0.01 0.00 2.56 0.00 0.00 35.95 38.38 1h4b h PHE 69 CO 0.01 1.38 0.13 0.78 -2.02 0.00 0.00 178.31 178.59 1h4b h GLY 70 N 0.63 0.33 1.64 2.40 0.00 0.14 -0.59 103.07 107.61 1h4b h GLY 70 Ca -0.15 -0.13 -0.14 0.00 0.00 0.00 0.00 47.33 46.91 1h4b h GLY 70 CO 0.22 0.12 -0.53 3.21 0.00 0.00 0.00 176.54 179.56 1h4b h ARG 71 N 0.31 0.38 -0.00 4.80 3.08 -1.04 0.36 114.38 122.28 1h4b h ARG 71 Ca 0.08 -0.24 0.00 0.00 0.07 0.00 0.00 59.98 59.90 1h4b h ARG 71 Cb -0.00 0.02 0.00 0.00 0.08 0.00 0.00 29.97 30.07 1h4b h ARG 71 CO -0.02 0.82 -0.03 0.00 -1.07 0.00 0.00 179.97 179.67 1h4b n ALA 72 N -2.49 2.60 -2.71 0.04 0.00 -0.34 -3.88 120.51 113.73 1h4b n ALA 72 Ca -0.02 -0.19 -0.05 0.00 0.00 0.00 0.00 53.44 53.17 1h4b n ALA 72 Cb 0.58 -1.45 0.08 0.00 0.00 0.00 0.00 19.45 18.67 1h4b n ALA 72 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.50 177.59 1h4b n ASN 73 N -1.14 -0.13 -0.09 0.00 3.02 -0.54 -4.95 115.26 111.43 1h4b n ASN 73 Ca 0.16 -2.41 -0.06 0.00 -0.03 0.00 0.00 54.58 52.23 1h4b n ASN 73 Cb 0.23 0.19 0.01 0.00 -0.61 0.00 0.00 39.78 39.60 1h4b n ASN 73 CO 0.00 0.00 0.00 0.03 -2.62 0.00 0.00 177.26 174.67 1h4b h ARG 74 N 2.24 0.12 -0.33 3.52 3.08 -0.40 0.36 114.38 122.96 1h4b h ARG 74 Ca -0.23 -0.01 0.10 0.00 0.07 0.00 0.00 59.98 59.91 1h4b h ARG 74 Cb 1.26 -0.03 -0.01 0.00 0.08 0.00 0.00 29.97 31.27 1h4b h ARG 74 CO 0.13 0.08 0.41 0.78 -1.07 0.00 0.00 179.97 180.30 1h4b h GLY 75 N 0.12 0.00 0.69 0.04 0.00 -1.92 0.40 103.07 102.39 1h4b h GLY 75 Ca 0.15 0.00 -0.17 0.00 0.00 0.00 0.00 47.33 47.31 1h4b h GLY 75 CO -0.23 0.00 -0.73 1.41 0.00 0.00 0.00 176.54 176.99 1h4b h LEU 76 N 0.00 0.47 -1.04 3.11 4.07 -0.68 -3.28 115.31 117.95 1h4b h LEU 76 Ca 0.16 -0.90 0.01 0.00 0.08 0.00 0.00 57.88 57.22 1h4b h LEU 76 Cb 0.97 -0.15 -0.05 0.00 1.08 0.00 0.00 40.66 42.52 1h4b h LEU 76 CO -0.00 1.33 0.63 -0.07 -1.08 0.00 0.00 178.44 179.25 1h4b h LEU 77 N -0.32 1.11 -2.07 1.67 3.38 -0.15 -0.42 115.31 118.51 1h4b h LEU 77 Ca -0.12 -0.03 0.09 0.00 0.09 0.00 0.00 57.88 57.91 1h4b h LEU 77 Cb 1.53 -0.28 -0.01 0.00 0.09 0.00 0.00 40.66 41.99 1h4b h LEU 77 CO 0.14 0.81 0.27 0.11 0.09 0.00 0.00 178.44 179.86 1h4b h LYS 78 N 1.31 0.00 -0.01 1.13 1.57 -1.36 -0.37 116.57 118.84 1h4b h LYS 78 Ca 0.35 0.00 -0.26 0.00 -1.87 0.00 0.00 60.65 58.88 1h4b h LYS 78 Cb -0.14 0.00 0.02 0.00 0.08 0.00 0.00 32.23 32.19 1h4b h LYS 78 CO -0.08 0.00 -1.00 0.22 -0.57 0.00 0.00 179.45 178.02 1h4b h ASP 79 N 0.00 0.85 -0.47 0.86 3.58 -1.13 -3.12 116.42 116.99 1h4b h ASP 79 Ca 0.15 -0.67 -0.07 0.00 0.42 0.00 0.00 57.03 56.87 1h4b h ASP 79 Cb 0.69 -0.26 -0.02 0.00 1.72 0.00 0.00 39.33 41.46 1h4b h ASP 79 CO -0.00 1.47 0.05 1.62 -2.88 0.00 0.00 179.24 179.50 1h4b h VAL 80 N 0.38 1.24 0.00 2.25 3.04 -0.90 -1.11 116.25 121.15 1h4b h VAL 80 Ca -0.11 -0.97 0.00 0.00 -1.01 0.00 0.00 66.70 64.61 1h4b h VAL 80 Cb 1.65 0.78 0.00 0.00 -2.01 0.00 0.00 31.29 31.71 1h4b h VAL 80 CO 0.19 0.35 0.00 0.00 -1.01 0.00 0.00 177.57 177.10 1h4b n ALA 81 N -2.47 2.09 0.06 3.17 0.00 -0.77 -2.77 120.51 119.82 1h4b n ALA 81 Ca 0.03 -0.10 -0.11 0.00 0.00 0.00 0.00 53.44 53.26 1h4b n ALA 81 Cb 0.28 -1.32 0.01 0.00 0.00 0.00 0.00 19.45 18.42 1h4b n ALA 81 CO 0.00 0.00 0.00 0.87 0.00 0.00 0.00 177.50 178.37 1h4b h LYS 82 N 0.00 0.40 0.01 0.00 1.57 -1.13 -3.16 116.57 114.26 1h4b h LYS 82 Ca 0.00 -0.36 -0.20 0.00 -1.87 0.00 0.00 60.65 58.22 1h4b h LYS 82 Cb 0.14 0.08 -0.01 0.00 0.08 0.00 0.00 32.23 32.52 1h4b h LYS 82 CO 0.00 1.01 -0.92 0.82 -0.57 0.00 0.00 179.45 179.79 1h4b h ILE 83 N 0.26 1.52 -0.03 1.86 2.04 -1.64 -3.52 117.51 118.00 1h4b h ILE 83 Ca -0.04 -2.73 0.00 0.00 1.00 0.00 0.00 64.86 63.09 1h4b h ILE 83 Cb 1.39 2.54 0.00 0.00 -0.74 0.00 0.00 36.82 40.01 1h4b h ILE 83 CO 0.14 0.79 0.00 0.49 0.00 0.00 0.00 178.15 179.57