#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 6.22 -0.18 0.00 2.15 -1.26 -5.02 116.67 118.59 1h4b s ASP 2 Ca 0.00 -0.96 0.01 0.00 0.43 0.00 0.00 52.55 52.03 1h4b s ASP 2 Cb 0.00 -2.31 0.03 0.00 -0.30 0.00 0.00 42.92 40.34 1h4b s ASP 2 CO 0.00 -0.98 -0.14 -0.62 -0.17 0.00 0.00 175.17 173.25 1h4b s ASP 3 N 2.91 3.08 0.44 -0.34 -1.08 -1.26 -5.12 116.67 115.31 1h4b s ASP 3 Ca 0.16 -0.68 0.07 0.00 -0.52 0.00 0.00 52.55 51.57 1h4b s ASP 3 Cb -0.19 -1.28 -0.03 0.00 -1.46 0.00 0.00 42.92 39.95 1h4b s ASP 3 CO 0.11 -0.07 0.23 -1.38 0.52 0.00 0.00 175.17 174.58 1h4b s HIS 4 N 1.39 2.40 0.24 -5.34 0.00 -1.26 -5.01 115.29 107.71 1h4b s HIS 4 Ca 0.03 -0.65 0.30 0.00 -3.00 0.00 0.00 55.06 51.73 1h4b s HIS 4 Cb -0.14 -1.95 1.32 0.00 -4.00 0.00 0.00 32.58 27.80 1h4b s HIS 4 CO -0.10 0.04 1.98 -1.00 -1.00 0.00 0.00 174.74 174.66 1h4b h PRO 5 N 1.25 0.00 -0.79 -0.38 0.13 -2.01 -2.88 132.00 127.33 1h4b h PRO 5 Ca -0.42 0.00 -0.04 0.00 -0.87 0.00 0.00 66.00 64.68 1h4b h PRO 5 Cb 1.27 0.00 -0.04 0.00 0.13 0.00 0.00 31.00 32.36 1h4b h PRO 5 CO 0.67 0.11 0.35 1.96 -0.23 0.00 0.00 178.00 180.85 1h4b h GLN 6 N 0.00 1.16 -0.77 0.86 4.20 -2.02 -2.40 115.11 116.15 1h4b h GLN 6 Ca -0.00 -0.19 -0.03 0.00 0.06 0.00 0.00 58.65 58.48 1h4b h GLN 6 Cb 0.51 -0.20 -0.03 0.00 0.30 0.00 0.00 27.48 28.05 1h4b h GLN 6 CO 0.01 0.92 0.35 -0.44 -0.67 0.00 0.00 178.83 179.00 1h4b h ASP 7 N 1.13 1.02 -0.93 1.46 3.32 -1.92 -2.03 116.42 118.48 1h4b h ASP 7 Ca 0.27 -0.15 0.18 0.00 0.02 0.00 0.00 57.03 57.35 1h4b h ASP 7 Cb 0.17 -0.26 -0.08 0.00 0.22 0.00 0.00 39.33 39.38 1h4b h ASP 7 CO -0.03 0.89 0.60 0.11 -1.72 0.00 0.00 179.24 179.09 1h4b h LYS 8 N 1.09 0.57 -0.40 3.56 1.57 -1.50 0.13 116.57 121.59 1h4b h LYS 8 Ca 0.26 -0.03 0.01 0.00 -1.87 0.00 0.00 60.65 59.02 1h4b h LYS 8 Cb 0.15 -0.13 -0.02 0.00 0.08 0.00 0.00 32.23 32.31 1h4b h LYS 8 CO -0.03 0.38 0.24 0.00 -0.57 0.00 0.00 179.45 179.47 1h4b h ALA 9 N 1.61 0.50 -0.43 3.86 0.00 -1.25 1.01 119.26 124.56 1h4b h ALA 9 Ca 0.49 -0.01 -0.07 0.00 0.00 0.00 0.00 54.91 55.32 1h4b h ALA 9 Cb 0.97 -0.13 -0.02 0.00 0.00 0.00 0.00 17.79 18.62 1h4b h ALA 9 CO -0.24 -0.08 -0.02 0.93 0.00 0.00 0.00 179.25 179.84 1h4b h GLU 10 N 0.49 0.78 -0.67 0.00 4.39 -0.84 -1.16 114.58 117.58 1h4b h GLU 10 Ca 0.16 -0.26 -0.08 0.00 0.34 0.00 0.00 59.36 59.52 1h4b h GLU 10 Cb -0.01 -0.07 -0.03 0.00 -0.10 0.00 0.00 28.75 28.55 1h4b h GLU 10 CO -0.06 0.86 0.12 0.00 -1.16 0.00 0.00 179.01 178.76 1h4b h ARG 11 N 0.61 1.10 -0.69 2.33 3.08 -0.36 -0.49 114.38 119.96 1h4b h ARG 11 Ca 0.12 -0.29 -0.05 0.00 0.07 0.00 0.00 59.98 59.83 1h4b h ARG 11 Cb 0.52 -0.13 -0.03 0.00 0.08 0.00 0.00 29.97 30.41 1h4b h ARG 11 CO 0.03 1.00 0.23 0.93 -1.07 0.00 0.00 179.97 181.09 1h4b h GLU 12 N 1.02 1.07 -0.42 0.04 5.08 0.13 0.61 114.58 122.10 1h4b h GLU 12 Ca 0.20 -0.22 -0.13 0.00 -1.00 0.00 0.00 59.36 58.21 1h4b h GLU 12 Cb 0.43 -0.16 -0.01 0.00 0.50 0.00 0.00 28.75 29.51 1h4b h GLU 12 CO 0.01 0.91 -0.26 0.00 -1.00 0.00 0.00 179.01 178.67 1h4b h ARG 13 N 1.01 0.89 -0.12 2.33 3.08 -0.91 0.35 114.38 121.01 1h4b h ARG 13 Ca 0.22 -0.40 -0.08 0.00 0.07 0.00 0.00 59.98 59.80 1h4b h ARG 13 Cb 0.28 -0.02 0.00 0.00 0.08 0.00 0.00 29.97 30.31 1h4b h ARG 13 CO -0.01 1.05 -0.22 0.82 -1.07 0.00 0.00 179.97 180.53 1h4b h ILE 14 N 0.76 1.38 -0.38 2.04 2.04 -0.71 -2.02 117.51 120.62 1h4b h ILE 14 Ca 0.09 -1.49 -0.08 0.00 1.00 0.00 0.00 64.86 64.38 1h4b h ILE 14 Cb 0.82 2.06 -0.02 0.00 -0.74 0.00 0.00 36.82 38.94 1h4b h ILE 14 CO 0.07 0.43 -0.11 0.15 0.00 0.00 0.00 178.15 178.69 1h4b h PHE 15 N -0.06 0.72 -0.03 1.37 3.57 0.28 -2.04 116.94 120.74 1h4b h PHE 15 Ca 0.01 -0.12 -0.06 0.00 3.53 0.00 0.00 57.97 61.32 1h4b h PHE 15 Cb 0.81 -0.19 -0.01 0.00 2.79 0.00 0.00 35.95 39.35 1h4b h PHE 15 CO 0.10 0.75 -0.26 0.87 -2.23 0.00 0.00 178.31 177.54 1h4b h LYS 16 N 0.61 0.06 -0.27 1.11 1.57 -0.24 -1.87 116.57 117.53 1h4b h LYS 16 Ca 0.11 -0.02 -0.15 0.00 -1.87 0.00 0.00 60.65 58.72 1h4b h LYS 16 Cb 0.55 -0.01 -0.01 0.00 0.08 0.00 0.00 32.23 32.84 1h4b h LYS 16 CO 0.03 0.32 -0.46 0.00 -0.57 0.00 0.00 179.45 178.77 1h4b h ARG 17 N 0.05 0.69 -0.07 3.15 2.47 -0.66 -3.19 114.38 116.84 1h4b h ARG 17 Ca 0.01 -0.39 -0.02 0.00 -1.26 0.00 0.00 59.98 58.32 1h4b h ARG 17 Cb 0.49 0.03 -0.00 0.00 -1.65 0.00 0.00 29.97 28.83 1h4b h ARG 17 CO 0.04 1.01 -0.02 0.74 0.56 0.00 0.00 179.97 182.29 1h4b h PHE 18 N 0.56 0.14 -1.62 3.04 0.04 -1.03 -3.40 116.94 114.68 1h4b h PHE 18 Ca 0.03 -0.03 -0.51 0.00 2.80 0.00 0.00 57.97 60.26 1h4b h PHE 18 Cb 1.01 -0.04 0.00 0.00 2.20 0.00 0.00 35.95 39.13 1h4b h PHE 18 CO 0.05 0.47 1.59 -3.47 -0.60 0.00 0.00 178.31 176.35 1h4b n ASP 19 N -4.81 2.49 0.03 2.17 2.03 -0.76 -4.50 116.55 113.20 1h4b n ASP 19 Ca -0.07 -0.24 -0.13 0.00 0.52 0.00 0.00 54.79 54.88 1h4b n ASP 19 Cb 0.23 -1.53 -0.09 0.00 -0.72 0.00 0.00 41.12 39.00 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 17.69 -0.12 0.02 -1.67 0.00 -1.83 -3.31 119.26 130.03 1h4b h ALA 20 Ca -0.28 -0.22 -0.27 0.00 0.00 0.00 0.00 54.91 54.15 1h4b h ALA 20 Cb 1.27 0.05 -0.04 0.00 0.00 0.00 0.00 17.79 19.07 1h4b h ALA 20 CO 1.11 -0.34 -1.44 -2.95 0.00 0.00 0.00 179.25 175.63 1h4b h ASN 21 N -0.57 0.07 -0.24 0.00 -1.07 -1.92 -3.48 115.58 108.38 1h4b h ASN 21 Ca -0.01 -0.11 0.00 0.00 0.07 0.00 0.00 56.30 56.25 1h4b h ASN 21 Cb 0.47 -0.02 0.00 0.00 -2.07 0.00 0.00 38.32 36.70 1h4b h ASN 21 CO 0.02 1.09 0.00 0.61 0.07 0.00 0.00 177.43 179.22 1h4b n GLY 22 N 1.51 1.11 0.80 9.14 0.00 -1.25 -4.97 105.19 111.53 1h4b n GLY 22 Ca -0.11 -0.22 0.10 0.00 0.00 0.00 0.00 46.02 45.78 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 2.38 0.00 1.61 5.75 -1.26 -4.89 116.55 120.64 1h4b n ASP 23 Ca 0.00 -1.87 0.00 0.00 -0.01 0.00 0.00 54.79 52.91 1h4b n ASP 23 Cb 0.15 -0.21 0.00 0.00 -1.03 0.00 0.00 41.12 40.04 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 1.26 1.06 3.11 6.12 0.00 -1.26 -5.03 105.19 110.45 1h4b n GLY 24 Ca 0.17 0.00 -0.21 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 -0.58 1.01 -0.11 1.61 -2.85 -1.26 -3.95 119.74 113.60 1h4b s LYS 25 Ca 0.00 -0.57 -0.00 0.00 -1.00 0.00 0.00 55.97 54.40 1h4b s LYS 25 Cb 0.00 -0.99 -0.02 0.00 -2.06 0.00 0.00 37.83 34.76 1h4b s LYS 25 CO 0.00 0.26 -0.09 0.42 0.10 0.00 0.00 175.35 176.04 1h4b s ILE 26 N -0.50 3.41 0.39 3.79 1.01 -0.55 -4.80 121.20 123.95 1h4b s ILE 26 Ca 0.04 -0.55 0.08 0.00 0.00 0.00 0.00 60.65 60.21 1h4b s ILE 26 Cb -0.06 -2.43 -0.02 0.00 0.01 0.00 0.00 42.46 39.96 1h4b s ILE 26 CO 0.00 0.54 0.36 -0.94 0.00 0.00 0.00 174.94 174.90 1h4b s SER 27 N -0.01 5.15 0.23 3.58 1.04 -1.26 -1.68 113.70 120.74 1h4b s SER 27 Ca -0.02 -0.65 -0.07 0.00 0.48 0.00 0.00 55.95 55.69 1h4b s SER 27 Cb -0.14 -0.70 0.38 0.00 0.10 0.00 0.00 66.02 65.66 1h4b s SER 27 CO 0.03 -0.57 1.70 0.00 0.98 0.00 0.00 173.24 175.38 1h4b h ALA 28 N 1.07 0.83 -0.98 5.32 0.00 -1.94 0.93 119.26 124.51 1h4b h ALA 28 Ca -0.42 0.15 0.07 0.00 0.00 0.00 0.00 54.91 54.71 1h4b h ALA 28 Cb 1.26 0.20 -0.07 0.00 0.00 0.00 0.00 17.79 19.19 1h4b h ALA 28 CO 0.57 -0.32 0.63 0.00 0.00 0.00 0.00 179.25 180.13 1h4b h ALA 29 N 1.55 1.38 0.10 0.00 0.00 -1.96 2.08 119.26 122.41 1h4b h ALA 29 Ca 0.37 -0.01 -0.00 0.00 0.00 0.00 0.00 54.91 55.26 1h4b h ALA 29 Cb 0.59 -0.28 0.00 0.00 0.00 0.00 0.00 17.79 18.10 1h4b h ALA 29 CO -0.46 0.39 -0.05 0.93 0.00 0.00 0.00 179.25 180.06 1h4b h GLU 30 N 1.12 -0.13 -0.31 0.00 5.08 -0.77 0.00 114.58 119.58 1h4b h GLU 30 Ca 0.43 0.01 0.00 0.00 -1.00 0.00 0.00 59.36 58.80 1h4b h GLU 30 Cb 0.21 0.03 -0.01 0.00 0.50 0.00 0.00 28.75 29.48 1h4b h GLU 30 CO -0.19 0.33 0.19 1.25 -1.00 0.00 0.00 179.01 179.59 1h4b h LEU 31 N -0.93 0.36 -0.61 1.33 6.46 0.90 -0.59 115.31 122.23 1h4b h LEU 31 Ca -0.01 -0.03 -0.02 0.00 -0.12 0.00 0.00 57.88 57.70 1h4b h LEU 31 Cb 0.52 -0.09 -0.03 0.00 -0.73 0.00 0.00 40.66 40.33 1h4b h LEU 31 CO 0.02 0.28 0.31 1.23 -0.62 0.00 0.00 178.44 179.66 1h4b h GLY 32 N 0.40 0.92 0.98 3.75 0.00 0.33 0.52 103.07 109.97 1h4b h GLY 32 Ca 0.11 -0.44 0.01 0.00 0.00 0.00 0.00 47.33 47.01 1h4b h GLY 32 CO -0.02 0.42 0.54 0.83 0.00 0.00 0.00 176.54 178.31 1h4b h GLU 33 N 0.82 1.07 -0.31 4.80 4.39 -0.47 -1.03 114.58 123.85 1h4b h GLU 33 Ca 0.21 -0.06 -0.17 0.00 0.34 0.00 0.00 59.36 59.67 1h4b h GLU 33 Cb 0.09 -0.24 -0.00 0.00 -0.10 0.00 0.00 28.75 28.50 1h4b h GLU 33 CO -0.03 0.70 -0.50 0.00 -1.16 0.00 0.00 179.01 178.03 1h4b h ALA 34 N 1.31 0.54 -0.09 3.43 0.00 -0.71 -2.89 119.26 120.85 1h4b h ALA 34 Ca 0.31 -0.50 -0.01 0.00 0.00 0.00 0.00 54.91 54.72 1h4b h ALA 34 Cb -0.10 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 17.60 1h4b h ALA 34 CO -0.08 0.68 0.03 -0.07 0.00 0.00 0.00 179.25 179.81 1h4b h LEU 35 N 0.67 0.11 -1.49 0.00 3.38 -0.27 -2.08 115.31 115.63 1h4b h LEU 35 Ca 0.03 -0.01 0.30 0.00 0.09 0.00 0.00 57.88 58.30 1h4b h LEU 35 Cb 1.09 -0.03 -0.04 0.00 0.09 0.00 0.00 40.66 41.77 1h4b h LEU 35 CO 0.11 0.11 1.04 0.50 0.09 0.00 0.00 178.44 180.29 1h4b h LYS 36 N 0.12 0.00 -0.35 1.13 3.64 -0.98 0.88 116.57 121.00 1h4b h LYS 36 Ca 0.03 0.00 0.10 0.00 -1.27 0.00 0.00 60.65 59.51 1h4b h LYS 36 Cb 0.04 0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 31.85 1h4b h LYS 36 CO -0.00 0.00 0.44 0.00 -2.27 0.00 0.00 179.45 177.61 1h4b h THR 37 N 0.00 0.32 -0.20 1.00 1.03 -1.57 0.40 112.91 113.90 1h4b h THR 37 Ca 0.50 0.00 -0.03 0.00 -0.01 0.00 0.00 66.41 66.87 1h4b h THR 37 Cb 2.58 0.64 -0.01 0.00 -1.07 0.00 0.00 68.15 70.29 1h4b h THR 37 CO -0.01 0.00 0.00 -0.07 -0.01 0.00 0.00 175.52 175.44 1h4b h LEU 38 N 0.00 0.26 0.00 0.00 3.38 0.55 -3.45 115.31 116.04 1h4b h LEU 38 Ca 0.17 -0.03 0.00 0.00 0.09 0.00 0.00 57.88 58.11 1h4b h LEU 38 Cb 1.04 -0.07 0.00 0.00 0.09 0.00 0.00 40.66 41.72 1h4b h LEU 38 CO -0.00 0.31 0.00 0.61 0.09 0.00 0.00 178.44 179.45 1h4b n GLY 39 N -1.15 0.29 2.63 0.83 0.00 0.14 -4.78 105.19 103.14 1h4b n GLY 39 Ca -0.00 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 45.92 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 -0.38 -1.51 -3.75 1.61 7.64 -1.26 -5.13 113.62 110.83 1h4b n SER 40 Ca 0.00 -3.28 -0.14 0.00 1.01 0.00 0.00 58.87 56.46 1h4b n SER 40 Cb 0.19 1.18 -0.08 0.00 -1.01 0.00 0.00 64.21 64.50 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 -0.39 0.00 0.28 0.44 2.07 -1.26 -5.18 121.20 117.16 1h4b s ILE 41 Ca 0.25 -1.83 0.06 0.00 -1.41 0.00 0.00 60.65 57.72 1h4b s ILE 41 Cb 0.33 -2.49 -0.06 0.00 0.13 0.00 0.00 42.46 40.38 1h4b s ILE 41 CO -0.06 0.00 -0.03 0.42 -1.91 0.00 0.00 174.94 173.37 1h4b s THR 42 N -3.72 1.47 0.27 4.00 -4.23 -1.26 -5.03 115.64 107.13 1h4b s THR 42 Ca 0.35 -2.08 0.04 0.00 -1.18 0.00 0.00 61.69 58.82 1h4b s THR 42 Cb 0.03 -2.51 0.02 0.00 1.34 0.00 0.00 72.50 71.38 1h4b s THR 42 CO 0.17 -0.24 1.65 1.55 -0.54 0.00 0.00 174.62 177.21 1h4b h PRO 43 N 2.27 0.34 0.00 3.99 0.13 -2.00 -2.74 132.00 134.00 1h4b h PRO 43 Ca -0.40 -0.17 -0.02 0.00 -0.87 0.00 0.00 66.00 64.53 1h4b h PRO 43 Cb 1.23 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.36 1h4b h PRO 43 CO 0.68 0.71 -0.12 -0.44 -0.23 0.00 0.00 178.00 178.60 1h4b h ASP 44 N 0.28 0.00 0.45 1.44 3.32 -1.99 -1.07 116.42 118.85 1h4b h ASP 44 Ca 0.02 0.00 -0.31 0.00 0.02 0.00 0.00 57.03 56.77 1h4b h ASP 44 Cb 0.87 0.00 0.01 0.00 0.22 0.00 0.00 39.33 40.43 1h4b h ASP 44 CO 0.07 0.12 -1.45 -0.33 -1.72 0.00 0.00 179.24 175.93 1h4b h GLU 45 N 0.00 0.33 -0.30 3.56 5.08 -1.90 -3.03 114.58 118.32 1h4b h GLU 45 Ca -0.00 -0.56 -0.10 0.00 -1.00 0.00 0.00 59.36 57.70 1h4b h GLU 45 Cb 0.34 0.21 -0.01 0.00 0.50 0.00 0.00 28.75 29.79 1h4b h GLU 45 CO 0.02 1.23 -0.25 0.28 -1.00 0.00 0.00 179.01 179.29 1h4b h VAL 46 N 0.09 1.27 -0.60 3.13 2.07 -1.29 -2.00 116.25 118.92 1h4b h VAL 46 Ca -0.22 -1.31 -0.09 0.00 0.82 0.00 0.00 66.70 65.91 1h4b h VAL 46 Cb 2.04 1.31 -0.02 0.00 -1.52 0.00 0.00 31.29 33.10 1h4b h VAL 46 CO 0.20 0.42 0.03 0.11 0.02 0.00 0.00 177.57 178.35 1h4b h LYS 47 N 0.51 1.02 -0.37 1.57 1.57 -1.27 -2.28 116.57 117.33 1h4b h LYS 47 Ca 0.07 -0.30 -0.10 0.00 -1.87 0.00 0.00 60.65 58.45 1h4b h LYS 47 Cb 0.70 -0.11 -0.02 0.00 0.08 0.00 0.00 32.23 32.89 1h4b h LYS 47 CO 0.05 0.99 -0.19 1.25 -0.57 0.00 0.00 179.45 180.98 1h4b h HIS 48 N 0.94 0.79 -0.35 -1.35 2.76 -1.36 -1.36 115.15 115.23 1h4b h HIS 48 Ca 0.18 -0.16 -0.00 0.00 -2.20 0.00 0.00 60.37 58.18 1h4b h HIS 48 Cb 0.51 -0.19 -0.02 0.00 1.55 0.00 0.00 27.41 29.26 1h4b h HIS 48 CO 0.03 0.84 0.20 0.52 -1.30 0.00 0.00 177.93 178.23 1h4b h MET 49 N 0.63 0.48 -0.17 5.26 2.86 -0.98 -0.98 114.93 122.03 1h4b h MET 49 Ca 0.10 -0.05 -0.01 0.00 -2.06 0.00 0.00 59.70 57.68 1h4b h MET 49 Cb 0.67 -0.10 -0.01 0.00 0.06 0.00 0.00 31.60 32.22 1h4b h MET 49 CO 0.05 0.39 0.08 0.52 1.06 0.00 0.00 176.91 179.00 1h4b h MET 50 N 0.45 0.24 0.00 1.72 2.07 -1.20 0.96 114.93 119.16 1h4b h MET 50 Ca 0.12 -0.04 0.00 0.00 -2.07 0.00 0.00 59.70 57.72 1h4b h MET 50 Cb 0.04 -0.04 0.00 0.00 -1.87 0.00 0.00 31.60 29.73 1h4b h MET 50 CO -0.02 0.29 0.05 0.00 1.07 0.00 0.00 176.91 178.30 1h4b h ALA 51 N 0.94 1.04 0.01 6.32 0.00 -0.94 1.57 119.26 128.20 1h4b h ALA 51 Ca 0.06 0.00 -0.38 0.00 0.00 0.00 0.00 54.91 54.59 1h4b h ALA 51 Cb 0.13 0.00 -0.06 0.00 0.00 0.00 0.00 17.79 17.86 1h4b h ALA 51 CO -0.01 -0.04 -2.35 0.39 0.00 0.00 0.00 179.25 177.24 1h4b n GLU 52 N -2.85 0.67 0.06 0.00 1.02 -0.35 -4.40 120.64 114.79 1h4b n GLU 52 Ca -0.02 0.12 -0.12 0.00 -0.02 0.00 0.00 57.16 57.12 1h4b n GLU 52 Cb 0.10 -1.56 -0.13 0.00 -0.02 0.00 0.00 31.44 29.84 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 1.44 -1.63 -3.67 2.04 0.18 -3.43 117.51 112.46 1h4b h ILE 53 Ca -0.54 -3.12 -0.48 0.00 1.00 0.00 0.00 64.86 61.72 1h4b h ILE 53 Cb 2.02 2.81 0.01 0.00 -0.74 0.00 0.00 36.82 40.92 1h4b h ILE 53 CO -0.03 0.87 1.62 -0.67 0.00 0.00 0.00 178.15 179.94 1h4b n ASP 54 N -3.38 2.41 -0.05 1.72 -0.08 0.53 -4.81 116.55 112.89 1h4b n ASP 54 Ca -0.08 -0.40 -0.13 0.00 -1.51 0.00 0.00 54.79 52.68 1h4b n ASP 54 Cb 1.00 -1.57 -0.07 0.00 2.34 0.00 0.00 41.12 42.82 1h4b n ASP 54 CO 0.00 0.00 0.00 0.71 0.12 0.00 0.00 177.20 178.03 1h4b h THR 55 N 7.63 1.33 0.16 5.18 1.35 -1.86 -3.32 112.91 123.38 1h4b h THR 55 Ca -0.26 -1.16 -0.35 0.00 -0.55 0.00 0.00 66.41 64.09 1h4b h THR 55 Cb 1.27 1.82 -0.00 0.00 -1.73 0.00 0.00 68.15 69.51 1h4b h THR 55 CO 1.13 0.33 -1.79 -2.24 -0.25 0.00 0.00 175.52 172.70 1h4b h ASP 56 N -0.08 0.52 0.00 5.36 2.03 -1.92 -3.49 116.42 118.84 1h4b h ASP 56 Ca 0.03 -0.86 0.00 0.00 -0.73 0.00 0.00 57.03 55.46 1h4b h ASP 56 Cb 0.56 -0.17 0.00 0.00 -0.83 0.00 0.00 39.33 38.90 1h4b h ASP 56 CO 0.02 1.74 0.00 0.61 -1.03 0.00 0.00 179.24 180.58 1h4b n GLY 57 N 1.87 1.82 0.00 7.15 0.00 -1.25 -4.97 105.19 109.81 1h4b n GLY 57 Ca -0.25 0.00 0.15 0.00 0.00 0.00 0.00 46.02 45.91 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 0.00 0.00 1.61 5.75 -1.26 -4.83 116.55 117.82 1h4b n ASP 58 Ca 0.00 -0.61 0.00 0.00 -0.01 0.00 0.00 54.79 54.17 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 1.01 0.46 3.13 6.12 0.00 -1.26 -5.06 105.19 109.59 1h4b n GLY 59 Ca 0.19 0.00 -0.11 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 -2.14 0.78 -0.15 1.61 0.08 -1.26 -4.41 117.98 112.49 1h4b s PHE 60 Ca 0.00 -0.83 -0.03 0.00 0.12 0.00 0.00 56.93 56.19 1h4b s PHE 60 Cb 0.00 -0.47 -0.03 0.00 -0.57 0.00 0.00 43.02 41.96 1h4b s PHE 60 CO 0.00 -0.16 -0.05 0.42 -0.10 0.00 0.00 175.22 175.32 1h4b s ILE 61 N -3.12 3.78 0.44 0.64 -1.09 -0.68 -4.76 121.20 116.41 1h4b s ILE 61 Ca 0.06 -0.40 0.05 0.00 -2.23 0.00 0.00 60.65 58.13 1h4b s ILE 61 Cb 0.02 -2.64 0.01 0.00 -1.58 0.00 0.00 42.46 38.27 1h4b s ILE 61 CO -0.04 0.50 0.61 -0.44 -1.23 0.00 0.00 174.94 174.34 1h4b s SER 62 N 0.32 5.65 0.23 3.58 0.01 -1.26 -1.49 113.70 120.74 1h4b s SER 62 Ca -0.05 -0.20 -0.06 0.00 1.31 0.00 0.00 55.95 56.95 1h4b s SER 62 Cb -0.14 -0.92 0.34 0.00 0.21 0.00 0.00 66.02 65.51 1h4b s SER 62 CO 0.03 -0.78 1.80 0.15 0.41 0.00 0.00 173.24 174.85 1h4b h PHE 63 N 0.53 0.74 -0.35 2.43 3.57 -1.97 0.26 116.94 122.15 1h4b h PHE 63 Ca -0.42 0.03 -0.00 0.00 3.53 0.00 0.00 57.97 61.10 1h4b h PHE 63 Cb 1.28 -0.22 -0.02 0.00 2.79 0.00 0.00 35.95 39.78 1h4b h PHE 63 CO 0.40 0.30 0.22 0.37 -2.23 0.00 0.00 178.31 177.38 1h4b h GLN 64 N 0.71 0.47 -0.28 1.11 5.75 -1.93 0.28 115.11 121.22 1h4b h GLN 64 Ca 0.36 -0.04 -0.01 0.00 -0.15 0.00 0.00 58.65 58.81 1h4b h GLN 64 Cb 0.32 -0.10 -0.01 0.00 1.07 0.00 0.00 27.48 28.76 1h4b h GLN 64 CO -0.24 0.34 0.14 0.93 -2.65 0.00 0.00 178.83 177.35 1h4b h GLU 65 N 0.46 0.40 -0.89 1.69 5.08 -1.58 0.60 114.58 120.34 1h4b h GLU 65 Ca 0.13 -0.05 -0.01 0.00 -1.00 0.00 0.00 59.36 58.42 1h4b h GLU 65 Cb -0.01 -0.07 -0.04 0.00 0.50 0.00 0.00 28.75 29.12 1h4b h GLU 65 CO -0.02 0.37 0.53 0.35 -1.00 0.00 0.00 179.01 179.23 1h4b h PHE 66 N 0.32 1.19 -0.19 4.33 3.04 -0.19 -0.90 116.94 124.55 1h4b h PHE 66 Ca 0.10 -0.01 -0.02 0.00 3.98 0.00 0.00 57.97 62.02 1h4b h PHE 66 Cb 0.10 -0.39 -0.01 0.00 2.56 0.00 0.00 35.95 38.21 1h4b h PHE 66 CO -0.03 0.80 0.04 1.15 -2.02 0.00 0.00 178.31 178.26 1h4b h THR 67 N 1.23 1.21 -0.88 4.41 2.02 -0.01 0.75 112.91 121.65 1h4b h THR 67 Ca 0.32 -0.68 0.04 0.00 0.77 0.00 0.00 66.41 66.87 1h4b h THR 67 Cb -0.03 1.30 -0.05 0.00 -1.74 0.00 0.00 68.15 67.62 1h4b h THR 67 CO -0.06 0.21 0.58 0.44 0.37 0.00 0.00 175.52 177.06 1h4b h ASP 68 N 0.12 0.93 0.47 4.18 3.32 -0.49 -1.55 116.42 123.39 1h4b h ASP 68 Ca 0.06 -0.01 -0.25 0.00 0.02 0.00 0.00 57.03 56.85 1h4b h ASP 68 Cb 0.28 -0.21 0.01 0.00 0.22 0.00 0.00 39.33 39.63 1h4b h ASP 68 CO 0.00 0.63 -1.10 0.15 -1.72 0.00 0.00 179.24 177.20 1h4b h PHE 69 N 1.07 0.57 -0.18 4.55 3.04 -0.85 -3.14 116.94 122.01 1h4b h PHE 69 Ca 0.36 -0.36 0.05 0.00 3.98 0.00 0.00 57.97 62.00 1h4b h PHE 69 Cb 0.07 -0.05 -0.01 0.00 2.56 0.00 0.00 35.95 38.53 1h4b h PHE 69 CO -0.00 1.23 0.13 0.78 -2.02 0.00 0.00 178.31 178.43 1h4b h GLY 70 N 1.34 0.00 2.00 2.40 0.00 0.14 0.10 103.07 109.06 1h4b h GLY 70 Ca -0.11 0.00 -0.12 0.00 0.00 0.00 0.00 47.33 47.10 1h4b h GLY 70 CO 0.19 0.00 -0.55 3.21 0.00 0.00 0.00 176.54 179.38 1h4b h ARG 71 N 0.00 0.00 0.00 4.80 3.08 -1.29 0.52 114.38 121.49 1h4b h ARG 71 Ca 0.09 0.00 -0.01 0.00 0.07 0.00 0.00 59.98 60.13 1h4b h ARG 71 Cb 0.35 0.00 -0.00 0.00 0.08 0.00 0.00 29.97 30.40 1h4b h ARG 71 CO -0.00 0.55 -0.05 0.00 -1.07 0.00 0.00 179.97 179.40 1h4b h ALA 72 N 1.45 1.01 -0.63 0.04 0.00 -0.85 -3.33 119.26 116.94 1h4b h ALA 72 Ca -0.01 -0.05 -0.31 0.00 0.00 0.00 0.00 54.91 54.54 1h4b h ALA 72 Cb 1.00 -0.01 -0.25 0.00 0.00 0.00 0.00 17.79 18.53 1h4b h ALA 72 CO 0.07 0.07 -0.72 0.09 0.00 0.00 0.00 179.25 178.76 1h4b n ASN 73 N -3.18 -0.89 -0.34 0.00 3.02 -0.96 -4.96 115.26 107.96 1h4b n ASN 73 Ca 0.00 -3.09 0.20 0.00 -0.03 0.00 0.00 54.58 51.66 1h4b n ASN 73 Cb 0.33 0.72 0.43 0.00 -0.61 0.00 0.00 39.78 40.66 1h4b n ASN 73 CO 0.00 0.00 0.00 0.08 -2.62 0.00 0.00 177.26 174.72 1h4b h ARG 74 N 2.76 0.49 -0.21 3.52 0.11 -0.09 1.32 114.38 122.29 1h4b h ARG 74 Ca -0.10 -0.03 0.06 0.00 0.10 0.00 0.00 59.98 60.01 1h4b h ARG 74 Cb 1.13 -0.11 -0.01 0.00 1.11 0.00 0.00 29.97 32.09 1h4b h ARG 74 CO 0.23 0.33 0.15 0.78 0.10 0.00 0.00 179.97 181.56 1h4b h GLY 75 N 0.51 0.03 0.79 0.08 0.00 -1.93 -1.54 103.07 101.02 1h4b h GLY 75 Ca 0.63 -0.01 -0.07 0.00 0.00 0.00 0.00 47.33 47.88 1h4b h GLY 75 CO -0.40 0.01 -0.15 1.41 0.00 0.00 0.00 176.54 177.41 1h4b h LEU 76 N 0.03 0.44 -2.19 3.11 3.38 0.14 -2.78 115.31 117.43 1h4b h LEU 76 Ca 0.10 -0.46 -0.01 0.00 0.09 0.00 0.00 57.88 57.60 1h4b h LEU 76 Cb 0.36 -0.12 -0.00 0.00 0.09 0.00 0.00 40.66 40.99 1h4b h LEU 76 CO -0.00 0.81 -0.06 -0.07 0.09 0.00 0.00 178.44 179.21 1h4b h LEU 77 N 0.08 0.00 -0.00 1.67 3.38 -1.09 -0.79 115.31 118.55 1h4b h LEU 77 Ca 0.03 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.00 1h4b h LEU 77 Cb 0.67 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.42 1h4b h LEU 77 CO 0.04 0.06 0.00 0.11 0.09 0.00 0.00 178.44 178.74 1h4b h LYS 78 N 0.00 0.00 0.08 1.13 1.57 -1.14 -1.89 116.57 116.31 1h4b h LYS 78 Ca -0.00 0.00 -0.27 0.00 -1.87 0.00 0.00 60.65 58.51 1h4b h LYS 78 Cb 0.23 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 32.52 1h4b h LYS 78 CO 0.01 0.00 -1.33 -0.44 -0.57 0.00 0.00 179.45 177.12 1h4b h ASP 79 N 0.00 0.25 0.89 0.86 3.32 -0.95 -3.31 116.42 117.48 1h4b h ASP 79 Ca 0.00 -0.32 -0.20 0.00 0.02 0.00 0.00 57.03 56.53 1h4b h ASP 79 Cb 0.93 -0.08 -0.03 0.00 0.22 0.00 0.00 39.33 40.36 1h4b h ASP 79 CO 0.00 1.26 -1.20 0.58 -1.72 0.00 0.00 179.24 178.16 1h4b h VAL 80 N 0.04 0.99 0.00 -1.35 2.07 -1.53 -3.25 116.25 113.24 1h4b h VAL 80 Ca -0.16 -2.62 0.00 0.00 0.82 0.00 0.00 66.70 64.75 1h4b h VAL 80 Cb 1.94 2.44 0.00 0.00 -1.52 0.00 0.00 31.29 34.14 1h4b h VAL 80 CO 0.16 0.57 0.00 0.00 0.02 0.00 0.00 177.57 178.31 1h4b h ALA 81 N 1.21 1.00 0.02 1.67 0.00 -1.43 -1.96 119.26 119.77 1h4b h ALA 81 Ca -0.12 0.00 -0.34 0.00 0.00 0.00 0.00 54.91 54.45 1h4b h ALA 81 Cb 1.71 0.00 -0.05 0.00 0.00 0.00 0.00 17.79 19.45 1h4b h ALA 81 CO 0.08 0.00 -2.06 1.63 0.00 0.00 0.00 179.25 178.91 1h4b n LYS 82 N -2.46 0.67 -0.17 0.00 5.02 -1.23 -4.13 118.16 115.87 1h4b n LYS 82 Ca -0.01 0.18 0.05 0.00 -2.02 0.00 0.00 58.31 56.52 1h4b n LYS 82 Cb 0.11 -1.66 0.35 0.00 -0.02 0.00 0.00 35.03 33.80 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 0.01 1.06 -0.02 -0.18 2.04 -1.41 -3.53 117.51 115.48 1h4b h ILE 83 Ca -0.42 -0.26 0.00 0.00 1.00 0.00 0.00 64.86 65.17 1h4b h ILE 83 Cb 2.07 0.22 0.00 0.00 -0.74 0.00 0.00 36.82 38.37 1h4b h ILE 83 CO 0.05 0.14 0.00 0.49 0.00 0.00 0.00 178.15 178.83