#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 0.22 -4.70 0.00 8.00 -1.26 -4.83 116.55 113.98 1h4b n ASP 2 Ca 0.00 0.10 -0.42 0.00 0.71 0.00 0.00 54.79 55.18 1h4b n ASP 2 Cb 0.00 -0.20 -0.03 0.00 -0.02 0.00 0.00 41.12 40.88 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 -2.92 6.62 0.24 -2.24 2.15 -1.26 -5.00 116.67 114.27 1h4b s ASP 3 Ca 0.15 2.50 0.03 0.00 0.43 0.00 0.00 52.55 55.66 1h4b s ASP 3 Cb 0.19 -2.57 -0.05 0.00 -0.30 0.00 0.00 42.92 40.18 1h4b s ASP 3 CO 0.58 -0.84 0.03 -1.38 -0.17 0.00 0.00 175.17 173.38 1h4b s HIS 4 N 2.04 1.54 0.31 -5.34 -3.43 -1.26 -5.03 115.29 104.12 1h4b s HIS 4 Ca 0.72 -1.01 0.32 0.00 -0.80 0.00 0.00 55.06 54.29 1h4b s HIS 4 Cb -0.41 -0.91 1.50 0.00 -1.43 0.00 0.00 32.58 31.34 1h4b s HIS 4 CO 0.31 -0.14 2.05 -1.00 -2.00 0.00 0.00 174.74 173.97 1h4b h PRO 5 N 2.45 0.00 -0.74 -0.38 0.13 -2.01 -2.81 132.00 128.63 1h4b h PRO 5 Ca -0.38 0.00 -0.01 0.00 -0.87 0.00 0.00 66.00 64.73 1h4b h PRO 5 Cb 1.23 0.00 -0.04 0.00 0.13 0.00 0.00 31.00 32.32 1h4b h PRO 5 CO 0.64 0.08 0.42 1.96 -0.23 0.00 0.00 178.00 180.86 1h4b h GLN 6 N 0.00 1.03 -0.32 0.86 1.08 -1.99 -2.58 115.11 113.19 1h4b h GLN 6 Ca -0.00 -0.12 -0.01 0.00 -1.45 0.00 0.00 58.65 57.07 1h4b h GLN 6 Cb 0.41 -0.20 -0.02 0.00 -0.05 0.00 0.00 27.48 27.62 1h4b h GLN 6 CO 0.01 0.76 0.17 -0.44 -0.95 0.00 0.00 178.83 178.38 1h4b h ASP 7 N 1.03 0.41 -1.00 1.46 3.32 -1.91 -2.06 116.42 117.66 1h4b h ASP 7 Ca 0.26 -0.10 0.24 0.00 0.02 0.00 0.00 57.03 57.45 1h4b h ASP 7 Cb 0.02 -0.10 -0.09 0.00 0.22 0.00 0.00 39.33 39.38 1h4b h ASP 7 CO -0.04 0.39 0.64 0.11 -1.72 0.00 0.00 179.24 178.62 1h4b h LYS 8 N 0.40 0.46 -0.54 3.56 1.57 -1.54 0.32 116.57 120.80 1h4b h LYS 8 Ca 0.11 -0.03 0.05 0.00 -1.87 0.00 0.00 60.65 58.92 1h4b h LYS 8 Cb 0.08 -0.10 -0.05 0.00 0.08 0.00 0.00 32.23 32.24 1h4b h LYS 8 CO -0.02 0.31 0.26 0.00 -0.57 0.00 0.00 179.45 179.43 1h4b h ALA 9 N 1.63 0.69 -0.48 3.86 0.00 -1.14 0.78 119.26 124.59 1h4b h ALA 9 Ca 0.56 0.03 -0.11 0.00 0.00 0.00 0.00 54.91 55.39 1h4b h ALA 9 Cb 1.30 -0.06 -0.02 0.00 0.00 0.00 0.00 17.79 19.02 1h4b h ALA 9 CO -0.29 -0.09 -0.13 0.93 0.00 0.00 0.00 179.25 179.67 1h4b h GLU 10 N 0.51 0.91 -0.51 0.00 5.08 -0.41 -1.28 114.58 118.88 1h4b h GLU 10 Ca 0.24 -0.33 -0.11 0.00 -1.00 0.00 0.00 59.36 58.16 1h4b h GLU 10 Cb 0.17 -0.06 -0.02 0.00 0.50 0.00 0.00 28.75 29.34 1h4b h GLU 10 CO -0.18 0.98 -0.11 0.00 -1.00 0.00 0.00 179.01 178.70 1h4b h ARG 11 N 0.81 0.97 -0.56 2.33 3.08 0.09 -0.73 114.38 120.37 1h4b h ARG 11 Ca 0.13 -0.37 -0.07 0.00 0.07 0.00 0.00 59.98 59.74 1h4b h ARG 11 Cb 0.66 -0.06 -0.02 0.00 0.08 0.00 0.00 29.97 30.63 1h4b h ARG 11 CO 0.05 1.04 0.07 0.93 -1.07 0.00 0.00 179.97 180.98 1h4b h GLU 12 N 0.83 0.94 -0.50 0.04 5.08 0.74 0.46 114.58 122.16 1h4b h GLU 12 Ca 0.13 -0.26 -0.11 0.00 -1.00 0.00 0.00 59.36 58.11 1h4b h GLU 12 Cb 0.67 -0.10 -0.02 0.00 0.50 0.00 0.00 28.75 29.80 1h4b h GLU 12 CO 0.05 0.91 -0.12 0.00 -1.00 0.00 0.00 179.01 178.85 1h4b h ARG 13 N 0.83 0.97 -0.19 2.33 3.08 -1.09 0.49 114.38 120.80 1h4b h ARG 13 Ca 0.17 -0.37 -0.10 0.00 0.07 0.00 0.00 59.98 59.75 1h4b h ARG 13 Cb 0.44 -0.06 -0.00 0.00 0.08 0.00 0.00 29.97 30.44 1h4b h ARG 13 CO 0.02 1.04 -0.26 0.82 -1.07 0.00 0.00 179.97 180.52 1h4b h ILE 14 N 0.83 1.34 -0.27 2.04 2.04 -0.90 -2.25 117.51 120.34 1h4b h ILE 14 Ca 0.13 -1.47 -0.11 0.00 1.00 0.00 0.00 64.86 64.41 1h4b h ILE 14 Cb 0.69 1.84 -0.01 0.00 -0.74 0.00 0.00 36.82 38.59 1h4b h ILE 14 CO 0.05 0.45 -0.30 0.15 0.00 0.00 0.00 178.15 178.49 1h4b h PHE 15 N 0.17 0.65 -0.13 1.37 3.04 0.00 -2.46 116.94 119.58 1h4b h PHE 15 Ca 0.02 -0.16 -0.05 0.00 3.98 0.00 0.00 57.97 61.76 1h4b h PHE 15 Cb 0.83 -0.15 -0.01 0.00 2.56 0.00 0.00 35.95 39.18 1h4b h PHE 15 CO 0.09 0.80 -0.14 0.87 -2.02 0.00 0.00 178.31 177.91 1h4b h LYS 16 N 0.48 0.21 -0.13 1.11 1.57 0.06 -1.45 116.57 118.42 1h4b h LYS 16 Ca 0.06 -0.05 -0.17 0.00 -1.87 0.00 0.00 60.65 58.62 1h4b h LYS 16 Cb 0.77 -0.03 -0.01 0.00 0.08 0.00 0.00 32.23 33.04 1h4b h LYS 16 CO 0.06 0.36 -0.63 0.00 -0.57 0.00 0.00 179.45 178.67 1h4b h ARG 17 N 0.20 0.49 -0.21 3.15 3.08 -0.96 -3.20 114.38 116.93 1h4b h ARG 17 Ca 0.04 -0.35 -0.07 0.00 0.07 0.00 0.00 59.98 59.68 1h4b h ARG 17 Cb 0.38 0.06 -0.00 0.00 0.08 0.00 0.00 29.97 30.48 1h4b h ARG 17 CO 0.02 0.96 -0.13 0.74 -1.07 0.00 0.00 179.97 180.50 1h4b h PHE 18 N 0.36 0.54 -1.99 3.04 0.04 -0.99 -3.40 116.94 114.54 1h4b h PHE 18 Ca -0.01 -0.14 -0.52 0.00 2.80 0.00 0.00 57.97 60.10 1h4b h PHE 18 Cb 1.19 -0.12 -0.01 0.00 2.20 0.00 0.00 35.95 39.20 1h4b h PHE 18 CO 0.05 0.77 1.46 0.34 -0.60 0.00 0.00 178.31 180.32 1h4b s ASP 19 N -6.17 5.12 0.01 2.17 2.15 -0.61 -4.41 116.67 114.93 1h4b s ASP 19 Ca -0.14 1.04 -0.25 0.00 0.43 0.00 0.00 52.55 53.63 1h4b s ASP 19 Cb 0.07 -2.52 -0.18 0.00 -0.30 0.00 0.00 42.92 39.99 1h4b s ASP 19 CO 0.77 -2.37 1.33 0.00 -0.17 0.00 0.00 175.17 174.74 1h4b h ALA 20 N 16.25 -0.19 0.00 3.66 0.00 -1.83 -3.26 119.26 133.88 1h4b h ALA 20 Ca -0.29 -0.17 -0.15 0.00 0.00 0.00 0.00 54.91 54.29 1h4b h ALA 20 Cb 1.21 0.08 -0.03 0.00 0.00 0.00 0.00 17.79 19.05 1h4b h ALA 20 CO 1.12 -0.44 -1.06 -2.95 0.00 0.00 0.00 179.25 175.92 1h4b h ASN 21 N -0.53 0.00 -0.84 0.00 -1.07 -1.92 -3.48 115.58 107.74 1h4b h ASN 21 Ca -0.02 0.00 0.00 0.00 0.07 0.00 0.00 56.30 56.35 1h4b h ASN 21 Cb 0.41 0.00 0.00 0.00 -2.07 0.00 0.00 38.32 36.66 1h4b h ASN 21 CO 0.03 0.61 0.00 0.61 0.07 0.00 0.00 177.43 178.75 1h4b n GLY 22 N 1.34 0.82 1.18 9.14 0.00 -1.23 -4.97 105.19 111.46 1h4b n GLY 22 Ca -0.05 -0.40 0.12 0.00 0.00 0.00 0.00 46.02 45.69 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 0.50 3.50 0.00 1.61 5.75 -1.26 -4.91 116.55 121.74 1h4b n ASP 23 Ca 0.00 -1.99 0.00 0.00 -0.01 0.00 0.00 54.79 52.79 1h4b n ASP 23 Cb 0.33 -0.29 0.00 0.00 -1.03 0.00 0.00 41.12 40.12 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 1.53 1.11 3.17 6.12 0.00 -1.26 -5.03 105.19 110.83 1h4b n GLY 24 Ca 0.20 0.00 -0.25 0.00 0.00 0.00 0.00 46.02 45.98 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 1.39 -0.10 1.61 -2.85 -1.26 -3.71 119.74 114.12 1h4b s LYS 25 Ca 0.00 -0.64 0.01 0.00 -1.00 0.00 0.00 55.97 54.34 1h4b s LYS 25 Cb 0.00 -1.35 -0.02 0.00 -2.06 0.00 0.00 37.83 34.40 1h4b s LYS 25 CO 0.00 0.37 -0.13 0.42 0.10 0.00 0.00 175.35 176.11 1h4b s ILE 26 N -0.44 3.11 0.42 3.79 1.01 -0.66 -4.82 121.20 123.62 1h4b s ILE 26 Ca 0.07 -0.67 0.08 0.00 0.00 0.00 0.00 60.65 60.12 1h4b s ILE 26 Cb -0.07 -2.27 -0.02 0.00 0.01 0.00 0.00 42.46 40.11 1h4b s ILE 26 CO -0.00 0.55 0.37 -0.94 0.00 0.00 0.00 174.94 174.92 1h4b s SER 27 N -0.11 4.98 0.20 3.58 1.04 -1.26 -1.72 113.70 120.41 1h4b s SER 27 Ca -0.01 -0.80 -0.11 0.00 0.48 0.00 0.00 55.95 55.50 1h4b s SER 27 Cb -0.14 -0.50 0.26 0.00 0.10 0.00 0.00 66.02 65.74 1h4b s SER 27 CO 0.03 -0.68 1.69 0.00 0.98 0.00 0.00 173.24 175.26 1h4b h ALA 28 N 1.03 0.60 -0.91 5.32 0.00 -1.91 0.99 119.26 124.39 1h4b h ALA 28 Ca -0.41 0.15 0.09 0.00 0.00 0.00 0.00 54.91 54.74 1h4b h ALA 28 Cb 1.27 0.24 -0.06 0.00 0.00 0.00 0.00 17.79 19.24 1h4b h ALA 28 CO 0.58 -0.36 0.59 0.00 0.00 0.00 0.00 179.25 180.06 1h4b h ALA 29 N 1.49 1.58 0.06 0.00 0.00 -1.96 1.88 119.26 122.30 1h4b h ALA 29 Ca 0.30 -0.01 -0.00 0.00 0.00 0.00 0.00 54.91 55.19 1h4b h ALA 29 Cb 0.45 -0.23 0.00 0.00 0.00 0.00 0.00 17.79 18.02 1h4b h ALA 29 CO -0.44 0.24 -0.03 0.93 0.00 0.00 0.00 179.25 179.95 1h4b h GLU 30 N 0.94 -0.07 -0.39 0.00 5.08 -0.88 -0.89 114.58 118.37 1h4b h GLU 30 Ca 0.41 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.78 1h4b h GLU 30 Cb 0.35 0.02 -0.02 0.00 0.50 0.00 0.00 28.75 29.60 1h4b h GLU 30 CO -0.18 0.44 0.26 1.25 -1.00 0.00 0.00 179.01 179.78 1h4b h LEU 31 N -0.95 0.45 -0.56 1.33 6.46 0.11 -0.89 115.31 121.26 1h4b h LEU 31 Ca -0.01 -0.01 -0.01 0.00 -0.12 0.00 0.00 57.88 57.73 1h4b h LEU 31 Cb 0.54 -0.11 -0.03 0.00 -0.73 0.00 0.00 40.66 40.33 1h4b h LEU 31 CO 0.01 0.33 0.32 1.23 -0.62 0.00 0.00 178.44 179.71 1h4b h GLY 32 N 0.53 0.83 0.71 3.75 0.00 0.28 0.18 103.07 109.35 1h4b h GLY 32 Ca 0.14 -0.37 0.05 0.00 0.00 0.00 0.00 47.33 47.16 1h4b h GLY 32 CO -0.03 0.35 0.35 0.83 0.00 0.00 0.00 176.54 178.04 1h4b h GLU 33 N 0.75 0.63 -0.33 4.80 5.08 -0.53 -0.25 114.58 124.73 1h4b h GLU 33 Ca 0.20 -0.04 -0.17 0.00 -1.00 0.00 0.00 59.36 58.35 1h4b h GLU 33 Cb 0.03 -0.14 -0.00 0.00 0.50 0.00 0.00 28.75 29.13 1h4b h GLU 33 CO -0.03 0.42 -0.44 0.00 -1.00 0.00 0.00 179.01 177.95 1h4b h ALA 34 N 1.32 0.58 -0.31 3.43 0.00 -0.73 -2.80 119.26 120.76 1h4b h ALA 34 Ca 0.28 -0.47 0.04 0.00 0.00 0.00 0.00 54.91 54.75 1h4b h ALA 34 Cb 0.16 -0.11 -0.02 0.00 0.00 0.00 0.00 17.79 17.82 1h4b h ALA 34 CO -0.17 0.68 0.21 -0.07 0.00 0.00 0.00 179.25 179.90 1h4b h LEU 35 N 0.69 0.22 -1.50 0.00 3.38 0.29 -1.88 115.31 116.51 1h4b h LEU 35 Ca 0.04 -0.00 0.35 0.00 0.09 0.00 0.00 57.88 58.36 1h4b h LEU 35 Cb 1.03 -0.05 -0.05 0.00 0.09 0.00 0.00 40.66 41.68 1h4b h LEU 35 CO 0.10 0.15 1.15 0.11 0.09 0.00 0.00 178.44 180.04 1h4b h LYS 36 N 0.26 0.00 -0.51 1.13 1.57 -0.79 0.70 116.57 118.92 1h4b h LYS 36 Ca 0.13 0.00 0.15 0.00 -1.87 0.00 0.00 60.65 59.06 1h4b h LYS 36 Cb 0.20 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 32.49 1h4b h LYS 36 CO -0.03 0.00 0.64 0.00 -0.57 0.00 0.00 179.45 179.49 1h4b h THR 37 N 0.00 0.23 -0.59 -0.16 1.03 -1.53 0.62 112.91 112.50 1h4b h THR 37 Ca 0.58 0.00 -0.01 0.00 -0.01 0.00 0.00 66.41 66.97 1h4b h THR 37 Cb 2.87 0.47 -0.03 0.00 -1.07 0.00 0.00 68.15 70.39 1h4b h THR 37 CO -0.01 0.00 0.32 -0.07 -0.01 0.00 0.00 175.52 175.75 1h4b h LEU 38 N 0.00 0.73 0.00 0.00 3.38 0.17 -3.45 115.31 116.14 1h4b h LEU 38 Ca 0.24 -0.06 0.00 0.00 0.09 0.00 0.00 57.88 58.16 1h4b h LEU 38 Cb 1.52 -0.18 0.00 0.00 0.09 0.00 0.00 40.66 42.09 1h4b h LEU 38 CO -0.00 0.60 0.00 0.61 0.09 0.00 0.00 178.44 179.73 1h4b n GLY 39 N -1.24 1.56 2.63 0.83 0.00 0.22 -4.83 105.19 104.35 1h4b n GLY 39 Ca 0.05 0.00 -0.11 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 -2.12 -3.99 1.61 7.64 -1.26 -5.14 113.62 110.36 1h4b n SER 40 Ca 0.00 -3.27 -0.10 0.00 1.01 0.00 0.00 58.87 56.52 1h4b n SER 40 Cb 0.00 1.33 -0.06 0.00 -1.01 0.00 0.00 64.21 64.47 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 0.16 0.02 0.38 0.44 2.07 -1.26 -5.17 121.20 117.83 1h4b s ILE 41 Ca 0.31 -1.43 0.08 0.00 -1.41 0.00 0.00 60.65 58.20 1h4b s ILE 41 Cb 0.24 -2.09 -0.07 0.00 0.13 0.00 0.00 42.46 40.66 1h4b s ILE 41 CO -0.18 -0.09 -0.03 0.42 -1.91 0.00 0.00 174.94 173.14 1h4b s THR 42 N -4.01 2.16 0.25 4.00 -4.23 -1.26 -5.02 115.64 107.53 1h4b s THR 42 Ca 0.22 -2.08 0.13 0.00 -1.18 0.00 0.00 61.69 58.78 1h4b s THR 42 Cb 0.01 -2.82 0.04 0.00 1.34 0.00 0.00 72.50 71.07 1h4b s THR 42 CO 0.06 -0.11 1.68 1.55 -0.54 0.00 0.00 174.62 177.26 1h4b h PRO 43 N 1.88 0.00 0.00 3.99 0.13 -1.99 -2.91 132.00 133.10 1h4b h PRO 43 Ca -0.43 0.00 -0.00 0.00 -0.87 0.00 0.00 66.00 64.70 1h4b h PRO 43 Cb 1.25 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.38 1h4b h PRO 43 CO 0.75 0.51 -0.01 -0.44 -0.23 0.00 0.00 178.00 178.58 1h4b h ASP 44 N 0.00 0.00 0.64 1.44 3.32 -1.99 -0.18 116.42 119.64 1h4b h ASP 44 Ca -0.01 0.00 -0.27 0.00 0.02 0.00 0.00 57.03 56.77 1h4b h ASP 44 Cb 0.98 0.00 -0.00 0.00 0.22 0.00 0.00 39.33 40.53 1h4b h ASP 44 CO 0.07 0.01 -1.27 -0.33 -1.72 0.00 0.00 179.24 176.00 1h4b h GLU 45 N 0.00 0.24 -0.32 3.56 5.08 -1.93 -2.88 114.58 118.33 1h4b h GLU 45 Ca -0.00 -0.41 -0.09 0.00 -1.00 0.00 0.00 59.36 57.86 1h4b h GLU 45 Cb 0.02 0.15 -0.02 0.00 0.50 0.00 0.00 28.75 29.41 1h4b h GLU 45 CO 0.00 1.18 -0.17 0.28 -1.00 0.00 0.00 179.01 179.30 1h4b h VAL 46 N 0.07 1.25 -0.35 3.13 2.07 -1.20 -0.60 116.25 120.62 1h4b h VAL 46 Ca -0.14 -1.16 -0.14 0.00 0.82 0.00 0.00 66.70 66.08 1h4b h VAL 46 Cb 1.96 1.19 -0.01 0.00 -1.52 0.00 0.00 31.29 32.91 1h4b h VAL 46 CO 0.19 0.38 -0.34 0.50 0.02 0.00 0.00 177.57 178.32 1h4b h LYS 47 N 0.53 0.78 -0.48 1.57 3.64 -1.11 -1.82 116.57 119.68 1h4b h LYS 47 Ca 0.09 -0.37 -0.13 0.00 -1.27 0.00 0.00 60.65 58.96 1h4b h LYS 47 Cb 0.59 -0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 32.39 1h4b h LYS 47 CO 0.04 1.00 -0.21 1.25 -2.27 0.00 0.00 179.45 179.26 1h4b h HIS 48 N 0.65 1.12 -0.26 1.91 2.76 -1.23 0.50 115.15 120.61 1h4b h HIS 48 Ca 0.07 -0.27 -0.01 0.00 -2.20 0.00 0.00 60.37 57.96 1h4b h HIS 48 Cb 0.88 -0.26 -0.01 0.00 1.55 0.00 0.00 27.41 29.57 1h4b h HIS 48 CO 0.05 1.09 0.13 0.52 -1.30 0.00 0.00 177.93 178.42 1h4b h MET 49 N 0.85 0.36 -0.14 5.26 2.86 -0.93 -0.68 114.93 122.51 1h4b h MET 49 Ca 0.11 -0.05 -0.01 0.00 -2.06 0.00 0.00 59.70 57.70 1h4b h MET 49 Cb 0.78 -0.07 -0.01 0.00 0.06 0.00 0.00 31.60 32.37 1h4b h MET 49 CO 0.06 0.34 0.06 0.52 1.06 0.00 0.00 176.91 178.95 1h4b h MET 50 N 0.29 0.21 0.00 1.72 2.07 -1.18 0.98 114.93 119.02 1h4b h MET 50 Ca 0.09 -0.04 0.00 0.00 -2.07 0.00 0.00 59.70 57.68 1h4b h MET 50 Cb 0.09 -0.03 0.00 0.00 -1.87 0.00 0.00 31.60 29.78 1h4b h MET 50 CO -0.01 0.29 0.06 0.00 1.07 0.00 0.00 176.91 178.31 1h4b h ALA 51 N 0.91 1.05 0.01 6.32 0.00 -0.64 1.53 119.26 128.44 1h4b h ALA 51 Ca 0.05 0.00 -0.38 0.00 0.00 0.00 0.00 54.91 54.58 1h4b h ALA 51 Cb 0.16 0.00 -0.06 0.00 0.00 0.00 0.00 17.79 17.88 1h4b h ALA 51 CO -0.00 -0.05 -2.38 0.39 0.00 0.00 0.00 179.25 177.21 1h4b n GLU 52 N -2.70 0.67 0.06 0.00 1.02 -0.28 -4.41 120.64 115.01 1h4b n GLU 52 Ca -0.02 0.11 -0.11 0.00 -0.02 0.00 0.00 57.16 57.12 1h4b n GLU 52 Cb 0.11 -1.55 -0.13 0.00 -0.02 0.00 0.00 31.44 29.85 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 1.43 -1.51 -3.67 2.04 0.21 -3.43 117.51 112.59 1h4b h ILE 53 Ca -0.54 -3.11 -0.47 0.00 1.00 0.00 0.00 64.86 61.73 1h4b h ILE 53 Cb 2.03 2.80 0.00 0.00 -0.74 0.00 0.00 36.82 40.91 1h4b h ILE 53 CO -0.03 0.86 1.64 -0.67 0.00 0.00 0.00 178.15 179.95 1h4b n ASP 54 N -3.38 2.22 -0.05 1.72 2.03 0.51 -4.80 116.55 114.81 1h4b n ASP 54 Ca -0.08 -0.42 -0.13 0.00 0.52 0.00 0.00 54.79 54.68 1h4b n ASP 54 Cb 1.00 -1.53 -0.07 0.00 -0.72 0.00 0.00 41.12 39.79 1h4b n ASP 54 CO 0.00 0.00 0.00 0.71 -1.92 0.00 0.00 177.20 175.99 1h4b h THR 55 N 7.69 1.36 0.03 5.18 1.35 -1.86 -3.29 112.91 123.37 1h4b h THR 55 Ca -0.24 -1.32 -0.27 0.00 -0.55 0.00 0.00 66.41 64.04 1h4b h THR 55 Cb 1.27 1.93 -0.03 0.00 -1.73 0.00 0.00 68.15 69.59 1h4b h THR 55 CO 1.16 0.38 -1.47 -2.24 -0.25 0.00 0.00 175.52 173.11 1h4b h ASP 56 N -0.07 0.09 0.00 5.36 3.04 -1.92 -3.48 116.42 119.44 1h4b h ASP 56 Ca 0.02 -0.14 0.00 0.00 -3.24 0.00 0.00 57.03 53.66 1h4b h ASP 56 Cb 0.68 -0.03 0.00 0.00 -1.04 0.00 0.00 39.33 38.94 1h4b h ASP 56 CO 0.03 1.12 0.00 0.61 -2.04 0.00 0.00 179.24 178.97 1h4b n GLY 57 N 1.53 1.34 0.08 7.15 0.00 -1.24 -4.96 105.19 109.09 1h4b n GLY 57 Ca -0.12 -0.32 0.15 0.00 0.00 0.00 0.00 46.02 45.73 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 0.69 0.30 0.00 1.61 5.75 -1.26 -4.87 116.55 118.77 1h4b n ASP 58 Ca 0.00 -0.68 0.00 0.00 -0.01 0.00 0.00 54.79 54.10 1h4b n ASP 58 Cb 0.15 -0.10 0.00 0.00 -1.03 0.00 0.00 41.12 40.14 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 1.18 0.11 3.19 6.12 0.00 -1.26 -5.06 105.19 109.47 1h4b n GLY 59 Ca 0.18 0.00 -0.14 0.00 0.00 0.00 0.00 46.02 46.05 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 -2.00 1.09 -0.17 1.61 0.08 -1.26 -4.47 117.98 112.87 1h4b s PHE 60 Ca 0.00 -0.67 -0.05 0.00 0.12 0.00 0.00 56.93 56.33 1h4b s PHE 60 Cb 0.00 -0.59 -0.03 0.00 -0.57 0.00 0.00 43.02 41.83 1h4b s PHE 60 CO 0.00 0.01 -0.01 0.42 -0.10 0.00 0.00 175.22 175.54 1h4b s ILE 61 N -2.57 4.16 0.45 0.64 -1.09 -0.70 -4.78 121.20 117.31 1h4b s ILE 61 Ca 0.07 -0.26 0.03 0.00 -2.23 0.00 0.00 60.65 58.26 1h4b s ILE 61 Cb -0.02 -2.85 0.01 0.00 -1.58 0.00 0.00 42.46 38.02 1h4b s ILE 61 CO 0.00 0.48 0.64 -0.44 -1.23 0.00 0.00 174.94 174.39 1h4b s SER 62 N 0.40 5.69 0.23 3.58 0.01 -1.26 -1.65 113.70 120.71 1h4b s SER 62 Ca -0.02 -0.00 -0.06 0.00 1.31 0.00 0.00 55.95 57.18 1h4b s SER 62 Cb -0.14 -1.16 0.34 0.00 0.21 0.00 0.00 66.02 65.28 1h4b s SER 62 CO 0.02 -0.77 1.81 0.15 0.41 0.00 0.00 173.24 174.86 1h4b h PHE 63 N 0.45 0.81 -0.23 2.43 3.57 -1.97 0.22 116.94 122.21 1h4b h PHE 63 Ca -0.44 0.03 -0.01 0.00 3.53 0.00 0.00 57.97 61.08 1h4b h PHE 63 Cb 1.27 -0.25 -0.01 0.00 2.79 0.00 0.00 35.95 39.75 1h4b h PHE 63 CO 0.42 0.35 0.11 0.37 -2.23 0.00 0.00 178.31 177.33 1h4b h GLN 64 N 0.77 0.34 -0.25 1.11 -0.00 -1.93 0.58 115.11 115.72 1h4b h GLN 64 Ca 0.37 -0.05 0.02 0.00 -0.00 0.00 0.00 58.65 58.99 1h4b h GLN 64 Cb 0.30 -0.06 -0.02 0.00 0.00 0.00 0.00 27.48 27.69 1h4b h GLN 64 CO -0.22 0.35 0.11 0.93 0.00 0.00 0.00 178.83 179.99 1h4b h GLU 65 N 0.24 0.24 -0.94 1.69 5.08 -1.62 0.64 114.58 119.91 1h4b h GLU 65 Ca 0.08 -0.01 0.02 0.00 -1.00 0.00 0.00 59.36 58.44 1h4b h GLU 65 Cb 0.12 -0.05 -0.05 0.00 0.50 0.00 0.00 28.75 29.27 1h4b h GLU 65 CO -0.01 0.16 0.62 0.35 -1.00 0.00 0.00 179.01 179.13 1h4b h PHE 66 N 0.24 1.17 -0.27 4.33 3.04 -0.36 -0.92 116.94 124.18 1h4b h PHE 66 Ca 0.11 0.03 -0.03 0.00 3.98 0.00 0.00 57.97 62.05 1h4b h PHE 66 Cb 0.05 -0.40 -0.01 0.00 2.56 0.00 0.00 35.95 38.15 1h4b h PHE 66 CO -0.11 0.72 0.04 1.15 -2.02 0.00 0.00 178.31 178.09 1h4b h THR 67 N 1.25 1.23 -1.00 4.41 2.02 0.00 0.31 112.91 121.13 1h4b h THR 67 Ca 0.36 -0.80 0.02 0.00 0.77 0.00 0.00 66.41 66.76 1h4b h THR 67 Cb -0.09 1.23 -0.05 0.00 -1.74 0.00 0.00 68.15 67.50 1h4b h THR 67 CO -0.09 0.26 0.66 -0.78 0.37 0.00 0.00 175.52 175.94 1h4b h ASP 68 N 0.26 1.14 0.11 4.18 1.82 -0.32 -1.74 116.42 121.87 1h4b h ASP 68 Ca 0.08 -0.02 -0.19 0.00 -0.39 0.00 0.00 57.03 56.51 1h4b h ASP 68 Cb 0.34 -0.28 -0.00 0.00 0.68 0.00 0.00 39.33 40.07 1h4b h ASP 68 CO 0.01 0.81 -0.70 0.15 -1.61 0.00 0.00 179.24 177.89 1h4b h PHE 69 N 1.33 0.71 -0.53 0.28 3.04 -0.92 -3.00 116.94 117.87 1h4b h PHE 69 Ca 0.38 -0.30 0.04 0.00 3.98 0.00 0.00 57.97 62.06 1h4b h PHE 69 Cb -0.11 -0.12 -0.03 0.00 2.56 0.00 0.00 35.95 38.25 1h4b h PHE 69 CO -0.00 1.07 0.35 0.78 -2.02 0.00 0.00 178.31 178.49 1h4b h GLY 70 N 1.05 0.66 2.00 2.40 0.00 0.44 0.44 103.07 110.06 1h4b h GLY 70 Ca -0.03 -0.22 -0.06 0.00 0.00 0.00 0.00 47.33 47.02 1h4b h GLY 70 CO 0.13 0.19 -0.27 3.21 0.00 0.00 0.00 176.54 179.80 1h4b h ARG 71 N 0.57 0.00 0.00 4.80 3.08 -1.21 0.83 114.38 122.45 1h4b h ARG 71 Ca 0.22 0.00 -0.03 0.00 0.07 0.00 0.00 59.98 60.24 1h4b h ARG 71 Cb 0.15 0.00 -0.00 0.00 0.08 0.00 0.00 29.97 30.19 1h4b h ARG 71 CO -0.06 0.27 -0.13 0.00 -1.07 0.00 0.00 179.97 178.98 1h4b h ALA 72 N 1.73 0.99 -0.91 0.04 0.00 -0.93 -3.34 119.26 116.84 1h4b h ALA 72 Ca -0.00 -0.12 -0.35 0.00 0.00 0.00 0.00 54.91 54.44 1h4b h ALA 72 Cb 0.50 -0.02 -0.27 0.00 0.00 0.00 0.00 17.79 17.99 1h4b h ALA 72 CO 0.03 0.17 -0.80 0.09 0.00 0.00 0.00 179.25 178.74 1h4b n ASN 73 N -3.24 -0.73 -0.35 0.00 3.02 -0.54 -4.96 115.26 108.46 1h4b n ASN 73 Ca 0.01 -3.27 0.14 0.00 -0.03 0.00 0.00 54.58 51.43 1h4b n ASN 73 Cb 0.42 0.64 0.33 0.00 -0.61 0.00 0.00 39.78 40.56 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 2.93 0.71 0.00 3.52 3.08 0.50 0.88 114.38 126.00 1h4b h ARG 74 Ca -0.03 -0.04 -0.00 0.00 0.07 0.00 0.00 59.98 59.98 1h4b h ARG 74 Cb 1.06 -0.16 -0.00 0.00 0.08 0.00 0.00 29.97 30.95 1h4b h ARG 74 CO 0.30 0.47 -0.01 0.78 -1.07 0.00 0.00 179.97 180.44 1h4b h GLY 75 N 0.73 0.00 0.84 0.04 0.00 -1.93 -2.01 103.07 100.75 1h4b h GLY 75 Ca 0.59 0.00 -0.05 0.00 0.00 0.00 0.00 47.33 47.87 1h4b h GLY 75 CO -0.40 0.00 -0.03 1.41 0.00 0.00 0.00 176.54 177.52 1h4b h LEU 76 N 0.00 0.45 -1.23 3.11 3.38 0.44 -2.88 115.31 118.59 1h4b h LEU 76 Ca -0.00 -0.34 -0.01 0.00 0.09 0.00 0.00 57.88 57.62 1h4b h LEU 76 Cb 0.02 -0.12 -0.03 0.00 0.09 0.00 0.00 40.66 40.61 1h4b h LEU 76 CO 0.00 0.69 0.40 -0.07 0.09 0.00 0.00 178.44 179.55 1h4b h LEU 77 N 0.21 0.83 -2.27 1.67 3.38 -1.13 -0.48 115.31 117.51 1h4b h LEU 77 Ca 0.07 -0.05 -0.01 0.00 0.09 0.00 0.00 57.88 57.98 1h4b h LEU 77 Cb 0.48 -0.21 -0.00 0.00 0.09 0.00 0.00 40.66 41.02 1h4b h LEU 77 CO 0.02 0.64 -0.05 0.11 0.09 0.00 0.00 178.44 179.25 1h4b h LYS 78 N 0.95 0.00 0.08 1.13 1.57 -1.25 0.27 116.57 119.31 1h4b h LYS 78 Ca 0.25 0.00 -0.26 0.00 -1.87 0.00 0.00 60.65 58.77 1h4b h LYS 78 Cb -0.02 0.00 0.01 0.00 0.08 0.00 0.00 32.23 32.30 1h4b h LYS 78 CO -0.04 0.05 -1.13 0.22 -0.57 0.00 0.00 179.45 177.98 1h4b h ASP 79 N 0.00 0.57 0.87 0.86 3.58 -0.92 -3.28 116.42 118.09 1h4b h ASP 79 Ca -0.00 -0.53 -0.23 0.00 0.42 0.00 0.00 57.03 56.70 1h4b h ASP 79 Cb 0.16 -0.18 -0.04 0.00 1.72 0.00 0.00 39.33 41.00 1h4b h ASP 79 CO 0.01 1.36 -1.20 0.58 -2.88 0.00 0.00 179.24 177.11 1h4b h VAL 80 N 0.18 1.34 0.00 2.25 2.07 -1.12 -3.23 116.25 117.73 1h4b h VAL 80 Ca -0.13 -3.06 0.00 0.00 0.82 0.00 0.00 66.70 64.34 1h4b h VAL 80 Cb 1.80 2.65 0.00 0.00 -1.52 0.00 0.00 31.29 34.22 1h4b h VAL 80 CO 0.20 0.76 0.00 0.00 0.02 0.00 0.00 177.57 178.55 1h4b h ALA 81 N 1.05 1.00 0.00 1.67 0.00 -0.57 -1.31 119.26 121.11 1h4b h ALA 81 Ca -0.10 0.00 -0.33 0.00 0.00 0.00 0.00 54.91 54.47 1h4b h ALA 81 Cb 1.81 0.00 -0.06 0.00 0.00 0.00 0.00 17.79 19.54 1h4b h ALA 81 CO 0.11 0.00 -2.07 1.63 0.00 0.00 0.00 179.25 178.92 1h4b n LYS 82 N -2.53 0.66 -0.16 0.00 5.02 -1.22 -4.14 118.16 115.79 1h4b n LYS 82 Ca -0.01 0.15 0.04 0.00 -2.02 0.00 0.00 58.31 56.46 1h4b n LYS 82 Cb 0.07 -1.65 0.33 0.00 -0.02 0.00 0.00 35.03 33.76 1h4b n LYS 82 CO 0.00 0.00 0.00 0.82 -0.52 0.00 0.00 177.40 177.70 1h4b h ILE 83 N 0.00 1.10 -0.02 -0.18 2.04 -1.27 -3.53 117.51 115.65 1h4b h ILE 83 Ca -0.43 -0.28 0.00 0.00 1.00 0.00 0.00 64.86 65.16 1h4b h ILE 83 Cb 2.12 0.21 0.00 0.00 -0.74 0.00 0.00 36.82 38.42 1h4b h ILE 83 CO 0.05 0.15 0.00 0.49 0.00 0.00 0.00 178.15 178.84