#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1h4b s ASP 2 N 0.00 5.26 -0.24 0.00 2.15 -1.26 -5.05 116.67 117.53 1h4b s ASP 2 Ca 0.00 -3.48 -0.21 0.00 0.43 0.00 0.00 52.55 49.29 1h4b s ASP 2 Cb 0.00 -1.78 -0.02 0.00 -0.30 0.00 0.00 42.92 40.82 1h4b s ASP 2 CO 0.00 -0.20 0.65 -0.62 -0.17 0.00 0.00 175.17 174.83 1h4b s ASP 3 N -0.37 6.63 0.42 -0.34 2.15 -1.26 -5.05 116.67 118.85 1h4b s ASP 3 Ca 0.23 0.77 0.06 0.00 0.43 0.00 0.00 52.55 54.05 1h4b s ASP 3 Cb -0.12 -2.35 -0.06 0.00 -0.30 0.00 0.00 42.92 40.09 1h4b s ASP 3 CO -0.10 -0.36 0.06 -1.38 -0.17 0.00 0.00 175.17 173.23 1h4b s HIS 4 N 2.38 2.46 0.22 -5.34 0.00 -1.26 -5.02 115.29 108.73 1h4b s HIS 4 Ca 0.28 -0.68 0.29 0.00 -3.00 0.00 0.00 55.06 51.94 1h4b s HIS 4 Cb -0.16 -1.82 1.25 0.00 -4.00 0.00 0.00 32.58 27.86 1h4b s HIS 4 CO 0.09 0.34 1.96 -1.00 -1.00 0.00 0.00 174.74 175.12 1h4b h PRO 5 N 1.61 0.00 -0.80 -0.38 0.13 -2.02 -2.89 132.00 127.65 1h4b h PRO 5 Ca -0.44 0.00 -0.02 0.00 -0.87 0.00 0.00 66.00 64.68 1h4b h PRO 5 Cb 1.25 0.00 -0.04 0.00 0.13 0.00 0.00 31.00 32.34 1h4b h PRO 5 CO 0.77 0.12 0.43 1.96 -0.23 0.00 0.00 178.00 181.05 1h4b h GLN 6 N 0.00 1.12 -0.45 0.86 4.20 -2.01 -2.38 115.11 116.45 1h4b h GLN 6 Ca -0.00 -0.13 0.04 0.00 0.06 0.00 0.00 58.65 58.61 1h4b h GLN 6 Cb 0.54 -0.22 -0.04 0.00 0.30 0.00 0.00 27.48 28.07 1h4b h GLN 6 CO 0.02 0.83 0.22 -0.44 -0.67 0.00 0.00 178.83 178.78 1h4b h ASP 7 N 1.12 0.32 -1.02 1.46 3.32 -1.92 -0.94 116.42 118.76 1h4b h ASP 7 Ca 0.28 0.02 0.26 0.00 0.02 0.00 0.00 57.03 57.61 1h4b h ASP 7 Cb 0.04 -0.03 -0.09 0.00 0.22 0.00 0.00 39.33 39.47 1h4b h ASP 7 CO -0.04 0.23 0.66 0.11 -1.72 0.00 0.00 179.24 178.47 1h4b h LYS 8 N 0.44 0.40 -0.47 3.56 1.57 -1.55 0.37 116.57 120.89 1h4b h LYS 8 Ca 0.19 -0.02 0.02 0.00 -1.87 0.00 0.00 60.65 58.97 1h4b h LYS 8 Cb 0.10 -0.09 -0.03 0.00 0.08 0.00 0.00 32.23 32.29 1h4b h LYS 8 CO -0.14 0.27 0.28 0.00 -0.57 0.00 0.00 179.45 179.29 1h4b h ALA 9 N 1.62 0.60 -0.47 3.86 0.00 -1.13 1.35 119.26 125.08 1h4b h ALA 9 Ca 0.58 -0.01 -0.13 0.00 0.00 0.00 0.00 54.91 55.35 1h4b h ALA 9 Cb 1.44 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 19.09 1h4b h ALA 9 CO -0.29 -0.03 -0.21 0.93 0.00 0.00 0.00 179.25 179.65 1h4b h GLU 10 N 0.56 0.96 -0.49 0.00 5.08 -0.33 -0.22 114.58 120.14 1h4b h GLU 10 Ca 0.19 -0.41 -0.13 0.00 -1.00 0.00 0.00 59.36 58.01 1h4b h GLU 10 Cb 0.02 -0.03 -0.01 0.00 0.50 0.00 0.00 28.75 29.22 1h4b h GLU 10 CO -0.09 1.08 -0.20 0.00 -1.00 0.00 0.00 179.01 178.80 1h4b h ARG 11 N 0.81 1.01 -0.47 2.33 3.08 -0.28 -0.92 114.38 119.93 1h4b h ARG 11 Ca 0.11 -0.42 -0.09 0.00 0.07 0.00 0.00 59.98 59.64 1h4b h ARG 11 Cb 0.78 -0.04 -0.02 0.00 0.08 0.00 0.00 29.97 30.78 1h4b h ARG 11 CO 0.06 1.11 -0.05 0.93 -1.07 0.00 0.00 179.97 180.95 1h4b h GLU 12 N 0.87 0.87 -0.60 0.04 5.08 0.19 0.33 114.58 121.37 1h4b h GLU 12 Ca 0.12 -0.30 -0.08 0.00 -1.00 0.00 0.00 59.36 58.09 1h4b h GLU 12 Cb 0.78 -0.07 -0.02 0.00 0.50 0.00 0.00 28.75 29.95 1h4b h GLU 12 CO 0.07 0.94 0.06 0.00 -1.00 0.00 0.00 179.01 179.07 1h4b h ARG 13 N 0.72 1.02 -0.11 2.33 3.08 -0.90 0.79 114.38 121.31 1h4b h ARG 13 Ca 0.13 -0.30 -0.05 0.00 0.07 0.00 0.00 59.98 59.83 1h4b h ARG 13 Cb 0.58 -0.11 -0.00 0.00 0.08 0.00 0.00 29.97 30.52 1h4b h ARG 13 CO 0.03 0.98 -0.13 0.82 -1.07 0.00 0.00 179.97 180.60 1h4b h ILE 14 N 0.92 1.37 -0.30 2.04 2.04 -0.98 -1.71 117.51 120.88 1h4b h ILE 14 Ca 0.18 -1.33 -0.08 0.00 1.00 0.00 0.00 64.86 64.62 1h4b h ILE 14 Cb 0.48 1.99 -0.02 0.00 -0.74 0.00 0.00 36.82 38.54 1h4b h ILE 14 CO 0.02 0.38 -0.16 0.15 0.00 0.00 0.00 178.15 178.54 1h4b h PHE 15 N -0.13 0.59 -0.29 1.37 3.04 -0.22 -2.13 116.94 119.17 1h4b h PHE 15 Ca 0.01 -0.11 -0.07 0.00 3.98 0.00 0.00 57.97 61.79 1h4b h PHE 15 Cb 0.67 -0.15 -0.02 0.00 2.56 0.00 0.00 35.95 39.02 1h4b h PHE 15 CO 0.09 0.68 -0.10 0.87 -2.02 0.00 0.00 178.31 177.83 1h4b h LYS 16 N 0.49 0.48 0.00 1.11 1.57 0.72 -1.79 116.57 119.15 1h4b h LYS 16 Ca 0.08 -0.13 -0.09 0.00 -1.87 0.00 0.00 60.65 58.64 1h4b h LYS 16 Cb 0.57 -0.06 -0.01 0.00 0.08 0.00 0.00 32.23 32.81 1h4b h LYS 16 CO 0.04 0.59 -0.44 0.07 -0.57 0.00 0.00 179.45 179.13 1h4b h ARG 17 N 0.45 0.00 -0.11 3.15 -0.00 -0.75 -3.16 114.38 113.96 1h4b h ARG 17 Ca 0.09 0.00 -0.15 0.00 -0.00 0.00 0.00 59.98 59.91 1h4b h ARG 17 Cb 0.45 0.00 0.01 0.00 -0.00 0.00 0.00 29.97 30.43 1h4b h ARG 17 CO 0.02 0.44 -0.53 0.74 -0.00 0.00 0.00 179.97 180.65 1h4b h PHE 18 N 0.00 0.74 -1.93 4.08 0.04 -0.73 -3.41 116.94 115.73 1h4b h PHE 18 Ca -0.00 -0.33 -0.51 0.00 2.80 0.00 0.00 57.97 59.93 1h4b h PHE 18 Cb 1.06 -0.11 -0.01 0.00 2.20 0.00 0.00 35.95 39.09 1h4b h PHE 18 CO 0.00 1.11 1.49 0.34 -0.60 0.00 0.00 178.31 180.65 1h4b s ASP 19 N -6.72 5.03 0.04 2.17 -1.08 -0.75 -4.53 116.67 110.83 1h4b s ASP 19 Ca -0.12 1.07 -0.25 0.00 -0.52 0.00 0.00 52.55 52.73 1h4b s ASP 19 Cb 0.06 -2.51 -0.17 0.00 -1.46 0.00 0.00 42.92 38.83 1h4b s ASP 19 CO 0.83 -2.42 1.49 0.00 0.52 0.00 0.00 175.17 175.59 1h4b h ALA 20 N 16.66 -0.12 0.00 3.66 0.00 -1.85 -3.27 119.26 134.35 1h4b h ALA 20 Ca -0.29 -0.13 -0.21 0.00 0.00 0.00 0.00 54.91 54.29 1h4b h ALA 20 Cb 1.22 0.05 -0.04 0.00 0.00 0.00 0.00 17.79 19.02 1h4b h ALA 20 CO 1.12 -0.46 -1.46 -2.95 0.00 0.00 0.00 179.25 175.50 1h4b h ASN 21 N -0.34 0.00 -0.26 0.00 -1.07 -1.91 -3.48 115.58 108.51 1h4b h ASN 21 Ca -0.01 0.00 0.00 0.00 0.07 0.00 0.00 56.30 56.36 1h4b h ASN 21 Cb 0.29 0.00 0.00 0.00 -2.07 0.00 0.00 38.32 36.54 1h4b h ASN 21 CO 0.02 0.72 0.00 0.61 0.07 0.00 0.00 177.43 178.85 1h4b n GLY 22 N 1.44 1.07 0.50 9.14 0.00 -1.23 -4.96 105.19 111.14 1h4b n GLY 22 Ca -0.11 -0.40 0.11 0.00 0.00 0.00 0.00 46.02 45.61 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 0.90 1.51 0.00 1.61 5.75 -1.26 -4.87 116.55 120.18 1h4b n ASP 23 Ca 0.00 -1.67 0.00 0.00 -0.01 0.00 0.00 54.79 53.11 1h4b n ASP 23 Cb 0.26 -0.09 0.00 0.00 -1.03 0.00 0.00 41.12 40.26 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 1.10 0.79 3.07 6.12 0.00 -1.26 -5.04 105.19 109.98 1h4b n GLY 24 Ca 0.16 0.00 -0.18 0.00 0.00 0.00 0.00 46.02 46.00 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 0.78 -0.11 1.61 -2.85 -1.26 -4.01 119.74 113.20 1h4b s LYS 25 Ca 0.00 -0.53 -0.00 0.00 -1.00 0.00 0.00 55.97 54.43 1h4b s LYS 25 Cb 0.00 -0.74 -0.02 0.00 -2.06 0.00 0.00 37.83 35.00 1h4b s LYS 25 CO 0.00 0.19 -0.09 0.42 0.10 0.00 0.00 175.35 175.97 1h4b s ILE 26 N -0.59 3.51 0.35 3.79 1.01 -0.27 -4.81 121.20 124.19 1h4b s ILE 26 Ca 0.01 -0.52 0.08 0.00 0.00 0.00 0.00 60.65 60.21 1h4b s ILE 26 Cb -0.06 -2.47 -0.03 0.00 0.01 0.00 0.00 42.46 39.92 1h4b s ILE 26 CO 0.00 0.55 0.31 -0.94 0.00 0.00 0.00 174.94 174.86 1h4b s SER 27 N -0.17 5.20 0.24 3.58 1.04 -1.26 -1.43 113.70 120.91 1h4b s SER 27 Ca 0.01 -0.57 -0.05 0.00 0.48 0.00 0.00 55.95 55.83 1h4b s SER 27 Cb -0.13 -0.87 0.46 0.00 0.10 0.00 0.00 66.02 65.58 1h4b s SER 27 CO 0.03 -0.42 1.69 0.00 0.98 0.00 0.00 173.24 175.52 1h4b h ALA 28 N 1.21 0.96 -0.95 5.32 0.00 -1.93 0.67 119.26 124.54 1h4b h ALA 28 Ca -0.44 0.16 0.06 0.00 0.00 0.00 0.00 54.91 54.70 1h4b h ALA 28 Cb 1.26 0.21 -0.06 0.00 0.00 0.00 0.00 17.79 19.20 1h4b h ALA 28 CO 0.58 -0.33 0.62 0.00 0.00 0.00 0.00 179.25 180.12 1h4b h ALA 29 N 1.60 1.46 0.10 0.00 0.00 -1.96 1.99 119.26 122.45 1h4b h ALA 29 Ca 0.41 -0.03 -0.00 0.00 0.00 0.00 0.00 54.91 55.29 1h4b h ALA 29 Cb 0.70 -0.29 0.00 0.00 0.00 0.00 0.00 17.79 18.20 1h4b h ALA 29 CO -0.50 0.40 -0.05 0.93 0.00 0.00 0.00 179.25 180.04 1h4b h GLU 30 N 1.10 -0.12 -0.62 0.00 5.08 -0.51 -0.68 114.58 118.83 1h4b h GLU 30 Ca 0.41 0.01 -0.02 0.00 -1.00 0.00 0.00 59.36 58.76 1h4b h GLU 30 Cb 0.17 0.03 -0.03 0.00 0.50 0.00 0.00 28.75 29.42 1h4b h GLU 30 CO -0.15 0.35 0.33 1.25 -1.00 0.00 0.00 179.01 179.78 1h4b h LEU 31 N -0.92 0.79 -0.49 1.33 5.85 0.27 -1.49 115.31 120.64 1h4b h LEU 31 Ca -0.01 -0.11 -0.02 0.00 0.84 0.00 0.00 57.88 58.58 1h4b h LEU 31 Cb 0.53 -0.20 -0.02 0.00 0.37 0.00 0.00 40.66 41.34 1h4b h LEU 31 CO 0.02 0.67 0.24 1.23 -0.34 0.00 0.00 178.44 180.26 1h4b h GLY 32 N 0.85 0.76 0.86 3.75 0.00 0.31 0.53 103.07 110.13 1h4b h GLY 32 Ca 0.22 -0.37 0.03 0.00 0.00 0.00 0.00 47.33 47.21 1h4b h GLY 32 CO -0.03 0.35 0.44 0.83 0.00 0.00 0.00 176.54 178.13 1h4b h GLU 33 N 0.65 0.83 -0.17 4.80 5.08 -0.65 0.18 114.58 125.31 1h4b h GLU 33 Ca 0.17 -0.05 -0.20 0.00 -1.00 0.00 0.00 59.36 58.28 1h4b h GLU 33 Cb 0.11 -0.19 0.01 0.00 0.50 0.00 0.00 28.75 29.18 1h4b h GLU 33 CO -0.02 0.55 -0.69 0.00 -1.00 0.00 0.00 179.01 177.85 1h4b h ALA 34 N 1.31 0.31 -0.36 3.43 0.00 -0.91 -2.99 119.26 120.04 1h4b h ALA 34 Ca 0.29 -0.57 0.04 0.00 0.00 0.00 0.00 54.91 54.67 1h4b h ALA 34 Cb 0.03 -0.02 -0.02 0.00 0.00 0.00 0.00 17.79 17.78 1h4b h ALA 34 CO -0.11 0.62 0.24 -0.07 0.00 0.00 0.00 179.25 179.93 1h4b h LEU 35 N 0.48 0.29 -1.59 0.00 3.38 0.73 -1.20 115.31 117.40 1h4b h LEU 35 Ca -0.04 -0.00 0.29 0.00 0.09 0.00 0.00 57.88 58.22 1h4b h LEU 35 Cb 1.32 -0.07 -0.04 0.00 0.09 0.00 0.00 40.66 41.96 1h4b h LEU 35 CO 0.14 0.20 0.97 0.11 0.09 0.00 0.00 178.44 179.95 1h4b h LYS 36 N 0.33 0.00 -0.53 1.13 1.57 -0.51 0.69 116.57 119.26 1h4b h LYS 36 Ca 0.15 0.00 0.15 0.00 -1.87 0.00 0.00 60.65 59.09 1h4b h LYS 36 Cb 0.19 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 32.48 1h4b h LYS 36 CO -0.03 0.00 0.66 0.00 -0.57 0.00 0.00 179.45 179.50 1h4b h THR 37 N 0.00 0.22 -0.42 -0.16 1.03 -1.39 0.74 112.91 112.93 1h4b h THR 37 Ca 0.48 0.00 0.03 0.00 -0.01 0.00 0.00 66.41 66.92 1h4b h THR 37 Cb 2.43 0.46 -0.02 0.00 -1.07 0.00 0.00 68.15 69.94 1h4b h THR 37 CO -0.01 0.00 0.28 -0.07 -0.01 0.00 0.00 175.52 175.72 1h4b h LEU 38 N 0.00 0.38 0.00 0.00 3.38 0.17 -3.45 115.31 115.80 1h4b h LEU 38 Ca 0.25 -0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.22 1h4b h LEU 38 Cb 1.56 -0.09 0.00 0.00 0.09 0.00 0.00 40.66 42.22 1h4b h LEU 38 CO -0.00 0.26 0.00 0.61 0.09 0.00 0.00 178.44 179.40 1h4b n GLY 39 N -1.50 0.81 2.63 0.83 0.00 0.26 -4.80 105.19 103.43 1h4b n GLY 39 Ca 0.04 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 45.96 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 0.00 -1.66 -3.98 1.61 7.64 -1.26 -5.14 113.62 110.83 1h4b n SER 40 Ca 0.00 -3.43 -0.16 0.00 1.01 0.00 0.00 58.87 56.29 1h4b n SER 40 Cb 0.00 1.34 -0.09 0.00 -1.01 0.00 0.00 64.21 64.44 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 -0.29 0.16 0.26 0.44 2.07 -1.26 -5.17 121.20 117.41 1h4b s ILE 41 Ca 0.25 -2.00 0.07 0.00 -1.41 0.00 0.00 60.65 57.57 1h4b s ILE 41 Cb 0.32 -2.52 -0.05 0.00 0.13 0.00 0.00 42.46 40.34 1h4b s ILE 41 CO -0.06 0.00 -0.10 0.42 -1.91 0.00 0.00 174.94 173.30 1h4b s THR 42 N -3.81 1.76 0.29 4.00 -4.23 -1.26 -5.03 115.64 107.36 1h4b s THR 42 Ca 0.38 -2.18 0.05 0.00 -1.18 0.00 0.00 61.69 58.77 1h4b s THR 42 Cb 0.06 -2.33 0.05 0.00 1.34 0.00 0.00 72.50 71.62 1h4b s THR 42 CO 0.17 -0.39 1.72 1.55 -0.54 0.00 0.00 174.62 177.13 1h4b h PRO 43 N 2.35 0.33 0.00 3.99 0.13 -1.99 -2.55 132.00 134.26 1h4b h PRO 43 Ca -0.39 -0.14 -0.03 0.00 -0.87 0.00 0.00 66.00 64.57 1h4b h PRO 43 Cb 1.23 -0.01 -0.00 0.00 0.13 0.00 0.00 31.00 32.35 1h4b h PRO 43 CO 0.65 0.64 -0.12 -0.44 -0.23 0.00 0.00 178.00 178.50 1h4b h ASP 44 N 0.29 0.00 0.44 1.44 3.32 -1.99 0.77 116.42 120.69 1h4b h ASP 44 Ca 0.03 0.00 -0.31 0.00 0.02 0.00 0.00 57.03 56.78 1h4b h ASP 44 Cb 0.75 0.00 0.01 0.00 0.22 0.00 0.00 39.33 40.30 1h4b h ASP 44 CO 0.06 0.12 -1.45 -0.33 -1.72 0.00 0.00 179.24 175.92 1h4b h GLU 45 N 0.00 0.34 -0.29 3.56 5.08 -1.88 -2.88 114.58 118.51 1h4b h GLU 45 Ca -0.00 -0.58 -0.13 0.00 -1.00 0.00 0.00 59.36 57.65 1h4b h GLU 45 Cb 0.29 0.22 -0.01 0.00 0.50 0.00 0.00 28.75 29.74 1h4b h GLU 45 CO 0.02 1.24 -0.35 0.28 -1.00 0.00 0.00 179.01 179.20 1h4b h VAL 46 N 0.09 1.29 -0.64 3.13 2.07 -1.17 -1.85 116.25 119.16 1h4b h VAL 46 Ca -0.22 -1.49 -0.09 0.00 0.82 0.00 0.00 66.70 65.72 1h4b h VAL 46 Cb 2.05 1.44 -0.02 0.00 -1.52 0.00 0.00 31.29 33.23 1h4b h VAL 46 CO 0.20 0.48 0.06 0.11 0.02 0.00 0.00 177.57 178.44 1h4b h LYS 47 N 0.55 1.09 -0.60 1.57 1.57 -0.93 -2.23 116.57 117.59 1h4b h LYS 47 Ca 0.06 -0.32 -0.08 0.00 -1.87 0.00 0.00 60.65 58.44 1h4b h LYS 47 Cb 0.86 -0.11 -0.02 0.00 0.08 0.00 0.00 32.23 33.03 1h4b h LYS 47 CO 0.07 1.03 0.07 1.25 -0.57 0.00 0.00 179.45 181.30 1h4b h HIS 48 N 1.01 1.09 -0.68 -1.35 2.76 -1.28 -1.83 115.15 114.86 1h4b h HIS 48 Ca 0.19 -0.16 0.03 0.00 -2.20 0.00 0.00 60.37 58.23 1h4b h HIS 48 Cb 0.50 -0.29 -0.04 0.00 1.55 0.00 0.00 27.41 29.12 1h4b h HIS 48 CO 0.04 0.95 0.42 0.52 -1.30 0.00 0.00 177.93 178.55 1h4b h MET 49 N 0.92 0.81 -0.22 5.26 2.86 -1.04 -1.44 114.93 122.06 1h4b h MET 49 Ca 0.18 -0.05 -0.00 0.00 -2.06 0.00 0.00 59.70 57.77 1h4b h MET 49 Cb 0.46 -0.18 -0.01 0.00 0.06 0.00 0.00 31.60 31.93 1h4b h MET 49 CO 0.02 0.53 0.13 0.52 1.06 0.00 0.00 176.91 179.17 1h4b h MET 50 N 0.83 0.31 -0.01 1.72 2.07 -1.08 0.73 114.93 119.51 1h4b h MET 50 Ca 0.27 -0.03 0.00 0.00 -2.07 0.00 0.00 59.70 57.87 1h4b h MET 50 Cb 0.02 -0.06 -0.00 0.00 -1.87 0.00 0.00 31.60 29.68 1h4b h MET 50 CO -0.11 0.28 0.05 0.00 1.07 0.00 0.00 176.91 178.20 1h4b h ALA 51 N 1.01 1.11 0.04 6.32 0.00 -0.70 1.68 119.26 128.72 1h4b h ALA 51 Ca 0.08 -0.00 -0.36 0.00 0.00 0.00 0.00 54.91 54.63 1h4b h ALA 51 Cb 0.06 0.00 -0.05 0.00 0.00 0.00 0.00 17.79 17.80 1h4b h ALA 51 CO -0.01 -0.05 -2.19 0.39 0.00 0.00 0.00 179.25 177.39 1h4b n GLU 52 N -3.13 0.69 0.06 0.00 -0.58 -0.31 -4.31 120.64 113.05 1h4b n GLU 52 Ca -0.03 0.18 -0.10 0.00 -0.42 0.00 0.00 57.16 56.79 1h4b n GLU 52 Cb 0.12 -1.62 -0.13 0.00 -0.57 0.00 0.00 31.44 29.24 1h4b n GLU 52 CO 0.00 0.00 0.00 0.82 -0.48 0.00 0.00 177.13 177.47 1h4b h ILE 53 N 0.02 1.50 -1.71 -3.67 2.04 0.15 -3.43 117.51 112.41 1h4b h ILE 53 Ca -0.48 -3.20 -0.48 0.00 1.00 0.00 0.00 64.86 61.70 1h4b h ILE 53 Cb 2.03 2.79 0.00 0.00 -0.74 0.00 0.00 36.82 40.91 1h4b h ILE 53 CO 0.02 0.88 1.59 -0.62 0.00 0.00 0.00 178.15 180.02 1h4b s ASP 54 N -6.73 4.64 0.04 1.72 2.15 0.56 -4.81 116.67 114.25 1h4b s ASP 54 Ca -0.02 1.14 -0.20 0.00 0.43 0.00 0.00 52.55 53.90 1h4b s ASP 54 Cb 0.09 -2.50 -0.14 0.00 -0.30 0.00 0.00 42.92 40.06 1h4b s ASP 54 CO 0.83 -2.72 1.35 0.71 -0.17 0.00 0.00 175.17 175.18 1h4b h THR 55 N 7.56 1.34 0.16 1.71 1.35 -1.86 -3.33 112.91 119.83 1h4b h THR 55 Ca -0.27 -1.30 -0.35 0.00 -0.55 0.00 0.00 66.41 63.94 1h4b h THR 55 Cb 1.26 1.85 -0.00 0.00 -1.73 0.00 0.00 68.15 69.53 1h4b h THR 55 CO 1.14 0.38 -1.84 -2.24 -0.25 0.00 0.00 175.52 172.71 1h4b h ASP 56 N 0.01 0.52 0.00 5.36 2.03 -1.92 -3.49 116.42 118.93 1h4b h ASP 56 Ca 0.02 -0.94 0.00 0.00 -0.73 0.00 0.00 57.03 55.39 1h4b h ASP 56 Cb 0.68 -0.17 0.00 0.00 -0.83 0.00 0.00 39.33 39.01 1h4b h ASP 56 CO 0.04 1.81 0.00 0.61 -1.03 0.00 0.00 179.24 180.67 1h4b n GLY 57 N 1.91 1.97 0.04 7.15 0.00 -1.25 -4.98 105.19 110.03 1h4b n GLY 57 Ca -0.28 0.00 0.15 0.00 0.00 0.00 0.00 46.02 45.89 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 -4.85 116.55 117.95 1h4b n ASP 58 Ca 0.00 -0.52 0.00 0.00 -0.01 0.00 0.00 54.79 54.26 1h4b n ASP 58 Cb 0.00 -0.15 0.00 0.00 -1.03 0.00 0.00 41.12 39.94 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 1.20 0.35 3.13 6.12 0.00 -1.26 -5.06 105.19 109.68 1h4b n GLY 59 Ca 0.17 0.00 -0.11 0.00 0.00 0.00 0.00 46.02 46.08 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 -2.03 0.82 -0.16 1.61 0.08 -1.26 -4.43 117.98 112.61 1h4b s PHE 60 Ca 0.00 -0.77 -0.04 0.00 0.12 0.00 0.00 56.93 56.24 1h4b s PHE 60 Cb 0.00 -0.48 -0.03 0.00 -0.57 0.00 0.00 43.02 41.94 1h4b s PHE 60 CO 0.00 -0.13 -0.03 0.42 -0.10 0.00 0.00 175.22 175.38 1h4b s ILE 61 N -2.86 3.92 0.38 0.64 -1.09 -0.51 -4.78 121.20 116.90 1h4b s ILE 61 Ca 0.04 -0.35 0.07 0.00 -2.23 0.00 0.00 60.65 58.19 1h4b s ILE 61 Cb 0.00 -2.72 0.00 0.00 -1.58 0.00 0.00 42.46 38.16 1h4b s ILE 61 CO -0.03 0.49 0.53 -0.94 -1.23 0.00 0.00 174.94 173.76 1h4b s SER 62 N 0.36 5.81 0.23 3.58 1.04 -1.26 -1.12 113.70 122.35 1h4b s SER 62 Ca -0.04 -0.27 -0.06 0.00 0.48 0.00 0.00 55.95 56.07 1h4b s SER 62 Cb -0.14 -0.98 0.38 0.00 0.10 0.00 0.00 66.02 65.37 1h4b s SER 62 CO 0.03 -0.61 1.78 0.15 0.98 0.00 0.00 173.24 175.57 1h4b h PHE 63 N 0.74 0.67 -0.25 5.02 3.57 -1.96 0.39 116.94 125.11 1h4b h PHE 63 Ca -0.43 0.03 0.02 0.00 3.53 0.00 0.00 57.97 61.11 1h4b h PHE 63 Cb 1.27 -0.19 -0.02 0.00 2.79 0.00 0.00 35.95 39.80 1h4b h PHE 63 CO 0.41 0.23 0.13 0.37 -2.23 0.00 0.00 178.31 177.22 1h4b h GLN 64 N 0.62 0.26 -0.26 1.11 5.75 -1.93 0.36 115.11 121.02 1h4b h GLN 64 Ca 0.37 -0.02 -0.01 0.00 -0.15 0.00 0.00 58.65 58.85 1h4b h GLN 64 Cb 0.42 -0.06 -0.01 0.00 1.07 0.00 0.00 27.48 28.90 1h4b h GLN 64 CO -0.29 0.18 0.13 0.93 -2.65 0.00 0.00 178.83 177.13 1h4b h GLU 65 N 0.27 0.38 -0.93 1.69 5.08 -1.49 0.81 114.58 120.39 1h4b h GLU 65 Ca 0.10 -0.06 0.02 0.00 -1.00 0.00 0.00 59.36 58.43 1h4b h GLU 65 Cb 0.02 -0.07 -0.05 0.00 0.50 0.00 0.00 28.75 29.16 1h4b h GLU 65 CO -0.07 0.37 0.61 0.35 -1.00 0.00 0.00 179.01 179.28 1h4b h PHE 66 N 0.29 1.15 -0.20 4.33 3.04 0.14 0.12 116.94 125.81 1h4b h PHE 66 Ca 0.09 0.03 -0.03 0.00 3.98 0.00 0.00 57.97 62.03 1h4b h PHE 66 Cb 0.12 -0.39 -0.01 0.00 2.56 0.00 0.00 35.95 38.23 1h4b h PHE 66 CO -0.02 0.70 -0.01 1.15 -2.02 0.00 0.00 178.31 178.11 1h4b h THR 67 N 1.22 1.26 -0.94 4.41 2.02 0.25 0.83 112.91 121.97 1h4b h THR 67 Ca 0.35 -0.90 0.03 0.00 0.77 0.00 0.00 66.41 66.66 1h4b h THR 67 Cb -0.09 1.46 -0.05 0.00 -1.74 0.00 0.00 68.15 67.73 1h4b h THR 67 CO -0.09 0.27 0.61 0.44 0.37 0.00 0.00 175.52 177.13 1h4b h ASP 68 N 0.11 1.03 0.25 4.18 3.32 -0.25 -0.72 116.42 124.35 1h4b h ASP 68 Ca 0.06 -0.01 -0.24 0.00 0.02 0.00 0.00 57.03 56.86 1h4b h ASP 68 Cb 0.41 -0.24 0.01 0.00 0.22 0.00 0.00 39.33 39.73 1h4b h ASP 68 CO 0.01 0.72 -0.97 0.15 -1.72 0.00 0.00 179.24 177.43 1h4b h PHE 69 N 1.20 0.72 -0.48 4.55 3.04 -0.78 -3.10 116.94 122.09 1h4b h PHE 69 Ca 0.37 -0.39 0.03 0.00 3.98 0.00 0.00 57.97 61.96 1h4b h PHE 69 Cb -0.03 -0.08 -0.03 0.00 2.56 0.00 0.00 35.95 38.37 1h4b h PHE 69 CO -0.01 1.21 0.32 0.78 -2.02 0.00 0.00 178.31 178.60 1h4b h GLY 70 N 1.03 0.61 1.68 2.40 0.00 0.15 -0.27 103.07 108.67 1h4b h GLY 70 Ca -0.09 -0.21 -0.07 0.00 0.00 0.00 0.00 47.33 46.95 1h4b h GLY 70 CO 0.17 0.19 -0.18 3.21 0.00 0.00 0.00 176.54 179.93 1h4b h ARG 71 N 0.54 0.38 0.00 4.80 3.08 -1.08 1.07 114.38 123.17 1h4b h ARG 71 Ca 0.19 -0.12 -0.01 0.00 0.07 0.00 0.00 59.98 60.12 1h4b h ARG 71 Cb 0.10 -0.04 -0.00 0.00 0.08 0.00 0.00 29.97 30.11 1h4b h ARG 71 CO -0.05 0.56 -0.04 0.00 -1.07 0.00 0.00 179.97 179.37 1h4b h ALA 72 N 1.46 1.04 -0.64 0.04 0.00 -1.06 -3.31 119.26 116.79 1h4b h ALA 72 Ca 0.06 -0.03 -0.31 0.00 0.00 0.00 0.00 54.91 54.62 1h4b h ALA 72 Cb 0.53 -0.01 -0.25 0.00 0.00 0.00 0.00 17.79 18.07 1h4b h ALA 72 CO 0.03 0.05 -0.72 0.09 0.00 0.00 0.00 179.25 178.71 1h4b n ASN 73 N -3.19 -0.94 -0.32 0.00 3.02 -0.59 -4.95 115.26 108.29 1h4b n ASN 73 Ca -0.00 -3.12 0.20 0.00 -0.03 0.00 0.00 54.58 51.63 1h4b n ASN 73 Cb 0.26 0.76 0.47 0.00 -0.61 0.00 0.00 39.78 40.66 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 2.78 0.45 -0.17 3.52 3.08 0.11 1.14 114.38 125.29 1h4b h ARG 74 Ca -0.09 -0.03 0.02 0.00 0.07 0.00 0.00 59.98 59.95 1h4b h ARG 74 Cb 1.12 -0.10 -0.01 0.00 0.08 0.00 0.00 29.97 31.06 1h4b h ARG 74 CO 0.23 0.30 0.12 0.78 -1.07 0.00 0.00 179.97 180.33 1h4b h GLY 75 N 0.47 0.17 0.87 0.04 0.00 -1.93 -1.71 103.07 100.98 1h4b h GLY 75 Ca 0.58 -0.06 -0.06 0.00 0.00 0.00 0.00 47.33 47.79 1h4b h GLY 75 CO -0.31 0.06 -0.06 1.41 0.00 0.00 0.00 176.54 177.63 1h4b h LEU 76 N 0.15 0.54 -1.50 3.11 3.38 0.10 -2.81 115.31 118.28 1h4b h LEU 76 Ca 0.07 -0.36 -0.04 0.00 0.09 0.00 0.00 57.88 57.64 1h4b h LEU 76 Cb 0.10 -0.15 -0.01 0.00 0.09 0.00 0.00 40.66 40.69 1h4b h LEU 76 CO -0.01 0.77 -0.12 -0.07 0.09 0.00 0.00 178.44 179.10 1h4b h LEU 77 N 0.30 0.16 -1.76 1.67 3.38 -1.16 -1.37 115.31 116.52 1h4b h LEU 77 Ca 0.07 -0.03 -0.03 0.00 0.09 0.00 0.00 57.88 57.98 1h4b h LEU 77 Cb 0.53 -0.04 -0.00 0.00 0.09 0.00 0.00 40.66 41.23 1h4b h LEU 77 CO 0.03 0.31 -0.16 0.11 0.09 0.00 0.00 178.44 178.81 1h4b h LYS 78 N 0.16 0.00 0.01 1.13 1.57 -1.13 0.86 116.57 119.17 1h4b h LYS 78 Ca 0.03 0.00 -0.22 0.00 -1.87 0.00 0.00 60.65 58.60 1h4b h LYS 78 Cb 0.33 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 32.63 1h4b h LYS 78 CO 0.02 0.16 -0.94 0.22 -0.57 0.00 0.00 179.45 178.34 1h4b h ASP 79 N 0.00 0.43 0.86 0.86 3.58 -1.13 -3.23 116.42 117.79 1h4b h ASP 79 Ca -0.00 -0.35 -0.23 0.00 0.42 0.00 0.00 57.03 56.86 1h4b h ASP 79 Cb 0.35 -0.13 -0.02 0.00 1.72 0.00 0.00 39.33 41.25 1h4b h ASP 79 CO 0.02 1.16 -1.13 0.58 -2.88 0.00 0.00 179.24 176.99 1h4b h VAL 80 N 0.18 1.58 0.00 2.25 2.07 -1.25 -3.18 116.25 117.90 1h4b h VAL 80 Ca -0.07 -3.27 0.00 0.00 0.82 0.00 0.00 66.70 64.18 1h4b h VAL 80 Cb 1.58 2.83 0.00 0.00 -1.52 0.00 0.00 31.29 34.18 1h4b h VAL 80 CO 0.16 0.92 0.00 0.00 0.02 0.00 0.00 177.57 178.66 1h4b h ALA 81 N 0.90 1.00 0.01 1.67 0.00 -0.88 -1.68 119.26 120.27 1h4b h ALA 81 Ca -0.07 0.00 -0.29 0.00 0.00 0.00 0.00 54.91 54.55 1h4b h ALA 81 Cb 1.84 0.00 -0.05 0.00 0.00 0.00 0.00 17.79 19.58 1h4b h ALA 81 CO 0.14 0.00 -1.67 0.87 0.00 0.00 0.00 179.25 178.59 1h4b h LYS 82 N 0.00 0.02 -0.46 0.00 1.57 -1.57 -3.33 116.57 112.80 1h4b h LYS 82 Ca 0.00 -0.03 -0.07 0.00 -1.87 0.00 0.00 60.65 58.68 1h4b h LYS 82 Cb 0.16 0.01 -0.02 0.00 0.08 0.00 0.00 32.23 32.46 1h4b h LYS 82 CO 0.00 0.57 0.00 0.82 -0.57 0.00 0.00 179.45 180.27 1h4b h ILE 83 N 0.00 1.24 -0.02 1.86 2.04 -1.32 -3.52 117.51 117.78 1h4b h ILE 83 Ca -0.27 -0.96 0.00 0.00 1.00 0.00 0.00 64.86 64.62 1h4b h ILE 83 Cb 2.00 0.88 0.00 0.00 -0.74 0.00 0.00 36.82 38.96 1h4b h ILE 83 CO 0.08 0.34 0.00 0.49 0.00 0.00 0.00 178.15 179.06