#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ihf s LEU 3 N 0.00 4.45 0.39 0.00 2.96 -1.26 -5.03 118.68 120.18 1ihf s LEU 3 Ca 0.00 2.02 0.04 0.00 -0.22 0.00 0.00 54.13 55.97 1ihf s LEU 3 Cb 0.00 -3.59 -0.05 0.00 0.50 0.00 0.00 46.19 43.05 1ihf s LEU 3 CO 0.00 -0.28 0.06 0.42 -1.32 0.00 0.00 176.35 175.22 1ihf s THR 4 N 0.22 1.17 0.30 3.68 -4.23 -1.26 -5.01 115.64 110.51 1ihf s THR 4 Ca 0.52 -2.00 -0.01 0.00 -1.18 0.00 0.00 61.69 59.02 1ihf s THR 4 Cb -0.28 -2.62 0.24 0.00 1.34 0.00 0.00 72.50 71.18 1ihf s THR 4 CO 0.33 0.00 1.94 0.11 -0.54 0.00 0.00 174.62 176.46 1ihf h LYS 5 N 1.86 1.01 -0.23 3.99 1.57 -1.99 -0.02 116.57 122.76 1ihf h LYS 5 Ca -0.40 -0.09 0.00 0.00 -1.87 0.00 0.00 60.65 58.29 1ihf h LYS 5 Cb 1.26 -0.21 -0.01 0.00 0.08 0.00 0.00 32.23 33.35 1ihf h LYS 5 CO 0.69 0.71 0.15 0.00 -0.57 0.00 0.00 179.45 180.43 1ihf h ALA 6 N 1.47 0.29 -0.60 3.86 0.00 -1.99 0.96 119.26 123.24 1ihf h ALA 6 Ca 0.27 -0.01 -0.05 0.00 0.00 0.00 0.00 54.91 55.11 1ihf h ALA 6 Cb -0.04 -0.09 -0.03 0.00 0.00 0.00 0.00 17.79 17.64 1ihf h ALA 6 CO -0.05 -0.24 0.16 0.93 0.00 0.00 0.00 179.25 180.05 1ihf h GLU 7 N 0.31 0.93 -0.46 0.00 5.08 -1.74 -1.22 114.58 117.48 1ihf h GLU 7 Ca 0.08 -0.19 -0.05 0.00 -1.00 0.00 0.00 59.36 58.20 1ihf h GLU 7 Cb -0.03 -0.14 -0.02 0.00 0.50 0.00 0.00 28.75 29.06 1ihf h GLU 7 CO -0.02 0.82 0.09 0.52 -1.00 0.00 0.00 179.01 179.42 1ihf h MET 8 N 0.90 0.76 0.29 2.33 2.86 -0.55 -1.30 114.93 120.22 1ihf h MET 8 Ca 0.20 -0.20 -0.01 0.00 -2.06 0.00 0.00 59.70 57.62 1ihf h MET 8 Cb 0.30 -0.09 0.00 0.00 0.06 0.00 0.00 31.60 31.87 1ihf h MET 8 CO -0.00 0.77 -0.14 0.77 1.06 0.00 0.00 176.91 179.37 1ihf h SER 9 N 0.63 -0.33 -0.73 1.22 0.02 -0.49 -1.29 113.55 112.58 1ihf h SER 9 Ca 0.14 -0.03 0.13 0.00 -0.84 0.00 0.00 61.79 61.20 1ihf h SER 9 Cb 0.37 0.09 -0.09 0.00 0.14 0.00 0.00 62.40 62.90 1ihf h SER 9 CO 0.01 -0.19 0.29 -0.08 -1.14 0.00 0.00 176.83 175.72 1ihf h GLU 10 N -0.45 0.43 -0.20 3.45 4.57 -1.15 -0.32 114.58 120.90 1ihf h GLU 10 Ca -0.04 -0.03 0.01 0.00 -1.18 0.00 0.00 59.36 58.12 1ihf h GLU 10 Cb 0.34 -0.10 -0.01 0.00 -0.16 0.00 0.00 28.75 28.82 1ihf h GLU 10 CO 0.07 0.28 0.11 -0.92 -1.18 0.00 0.00 179.01 177.37 1ihf h TYR 11 N 0.44 0.20 -0.83 0.92 3.20 -0.75 0.02 116.97 120.17 1ihf h TYR 11 Ca 0.40 0.01 0.05 0.00 3.14 0.00 0.00 58.73 62.32 1ihf h TYR 11 Cb 0.59 -0.06 -0.05 0.00 1.54 0.00 0.00 36.73 38.74 1ihf h TYR 11 CO -0.17 0.12 0.54 -0.07 -1.64 0.00 0.00 178.16 176.94 1ihf h LEU 12 N 0.23 0.85 0.81 2.82 3.38 -0.05 0.01 115.31 123.35 1ihf h LEU 12 Ca 0.08 -0.00 -0.04 0.00 0.09 0.00 0.00 57.88 58.01 1ihf h LEU 12 Cb 0.01 -0.19 0.01 0.00 0.09 0.00 0.00 40.66 40.58 1ihf h LEU 12 CO -0.05 0.57 -0.39 0.15 0.09 0.00 0.00 178.44 178.81 1ihf h PHE 13 N 0.98 -1.01 -0.36 1.13 3.57 -0.36 -0.39 116.94 120.49 1ihf h PHE 13 Ca 0.34 -0.02 0.03 0.00 3.53 0.00 0.00 57.97 61.85 1ihf h PHE 13 Cb 0.12 0.33 -0.03 0.00 2.79 0.00 0.00 35.95 39.16 1ihf h PHE 13 CO -0.00 -0.62 0.15 -0.44 -2.23 0.00 0.00 178.31 175.17 1ihf h ASP 14 N -1.18 0.20 0.03 0.41 3.32 -0.60 0.45 116.42 119.05 1ihf h ASP 14 Ca -0.11 0.03 -0.08 0.00 0.02 0.00 0.00 57.03 56.88 1ihf h ASP 14 Cb 0.85 -0.00 0.01 0.00 0.22 0.00 0.00 39.33 40.40 1ihf h ASP 14 CO 0.18 0.15 -0.34 0.50 -1.72 0.00 0.00 179.24 178.01 1ihf h LYS 15 N 0.32 0.19 -0.01 3.56 1.63 -1.08 -3.37 116.57 117.81 1ihf h LYS 15 Ca 0.16 -0.23 0.00 0.00 -0.85 0.00 0.00 60.65 59.72 1ihf h LYS 15 Cb 0.10 0.07 0.00 0.00 -0.60 0.00 0.00 32.23 31.81 1ihf h LYS 15 CO -0.14 1.01 -0.75 1.28 -3.45 0.00 0.00 179.45 177.40 1ihf n LEU 16 N -4.43 1.44 -1.92 5.20 4.77 -0.16 -4.98 117.00 116.93 1ihf n LEU 16 Ca -0.11 -0.60 -0.14 0.00 -0.03 0.00 0.00 56.01 55.14 1ihf n LEU 16 Cb 0.57 -0.01 0.02 0.00 -2.33 0.00 0.00 43.42 41.68 1ihf n LEU 16 CO 0.41 0.30 -0.02 0.61 -1.33 0.00 0.00 177.39 177.36 1ihf n GLY 17 N 1.46 -0.08 3.85 -0.72 0.00 0.16 -5.00 105.19 104.86 1ihf n GLY 17 Ca 0.06 -0.23 -0.32 0.00 0.00 0.00 0.00 46.02 45.54 1ihf n GLY 17 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1ihf s LEU 18 N -4.28 3.76 0.43 0.99 1.43 -1.21 -5.01 118.68 114.79 1ihf s LEU 18 Ca 0.17 1.48 -0.25 0.00 -1.03 0.00 0.00 54.13 54.50 1ihf s LEU 18 Cb -0.07 -4.38 -0.08 0.00 0.03 0.00 0.00 46.19 41.69 1ihf s LEU 18 CO 0.21 -0.47 1.23 -0.94 0.23 0.00 0.00 176.35 176.60 1ihf s SER 19 N -2.85 6.26 0.55 2.29 1.04 -1.26 -4.49 113.70 115.24 1ihf s SER 19 Ca 0.58 2.47 0.26 0.00 0.48 0.00 0.00 55.95 59.73 1ihf s SER 19 Cb -0.10 -2.62 1.47 0.00 0.10 0.00 0.00 66.02 64.87 1ihf s SER 19 CO 0.27 -0.87 2.03 0.11 0.98 0.00 0.00 173.24 175.76 1ihf h LYS 20 N 2.40 0.00 0.30 4.02 1.57 -1.95 -0.13 116.57 122.79 1ihf h LYS 20 Ca -0.49 0.00 -0.01 0.00 -1.87 0.00 0.00 60.65 58.27 1ihf h LYS 20 Cb 1.25 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.56 1ihf h LYS 20 CO 0.61 0.00 -0.15 -0.09 -0.57 0.00 0.00 179.45 179.26 1ihf h ARG 21 N 0.00 -0.39 -0.69 3.15 2.43 -2.00 -2.11 114.38 114.77 1ihf h ARG 21 Ca 0.18 0.03 -0.06 0.00 -0.81 0.00 0.00 59.98 59.32 1ihf h ARG 21 Cb 0.80 0.09 -0.03 0.00 -0.42 0.00 0.00 29.97 30.41 1ihf h ARG 21 CO -0.00 -0.09 0.21 -0.44 -1.51 0.00 0.00 179.97 178.14 1ihf h ASP 22 N -0.72 1.01 -0.54 -3.80 3.32 -1.60 -2.03 116.42 112.06 1ihf h ASP 22 Ca -0.04 -0.21 0.04 0.00 0.02 0.00 0.00 57.03 56.84 1ihf h ASP 22 Cb 0.49 -0.27 -0.04 0.00 0.22 0.00 0.00 39.33 39.73 1ihf h ASP 22 CO 0.07 0.96 0.30 0.00 -1.72 0.00 0.00 179.24 178.84 1ihf h ALA 23 N 1.10 0.70 0.57 3.45 0.00 -1.08 0.22 119.26 124.21 1ihf h ALA 23 Ca 0.22 0.01 -0.03 0.00 0.00 0.00 0.00 54.91 55.11 1ihf h ALA 23 Cb 0.31 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 17.99 1ihf h ALA 23 CO -0.01 -0.02 -0.30 -0.22 0.00 0.00 0.00 179.25 178.70 1ihf h LYS 24 N 0.58 -0.78 -0.92 0.00 3.64 -1.15 -1.94 116.57 116.00 1ihf h LYS 24 Ca 0.23 0.05 0.07 0.00 -1.27 0.00 0.00 60.65 59.73 1ihf h LYS 24 Cb 0.10 0.18 -0.07 0.00 -0.41 0.00 0.00 32.23 32.03 1ihf h LYS 24 CO -0.14 -0.52 0.58 1.49 -2.27 0.00 0.00 179.45 178.60 1ihf h GLU 25 N -0.81 1.01 0.07 1.90 4.81 -0.99 -2.40 114.58 118.18 1ihf h GLU 25 Ca -0.07 -0.06 -0.00 0.00 -0.13 0.00 0.00 59.36 59.09 1ihf h GLU 25 Cb 0.64 -0.23 0.00 0.00 0.63 0.00 0.00 28.75 29.79 1ihf h GLU 25 CO 0.10 0.67 -0.03 -0.07 -0.73 0.00 0.00 179.01 178.95 1ihf h LEU 26 N 1.04 -0.08 -0.09 1.64 3.38 -0.23 -0.13 115.31 120.84 1ihf h LEU 26 Ca 0.41 -0.01 0.04 0.00 0.09 0.00 0.00 57.88 58.40 1ihf h LEU 26 Cb 0.21 0.02 -0.04 0.00 0.09 0.00 0.00 40.66 40.94 1ihf h LEU 26 CO -0.18 -0.04 -0.14 0.58 0.09 0.00 0.00 178.44 178.74 1ihf h VAL 27 N -0.11 0.62 -0.48 1.22 2.07 -1.08 0.08 116.25 118.57 1ihf h VAL 27 Ca -0.01 0.00 0.09 0.00 0.82 0.00 0.00 66.70 67.60 1ihf h VAL 27 Cb 0.09 0.62 -0.08 0.00 -1.52 0.00 0.00 31.29 30.40 1ihf h VAL 27 CO 0.02 0.00 -0.01 -0.08 0.02 0.00 0.00 177.57 177.52 1ihf h GLU 28 N -0.19 0.10 -0.65 1.57 4.57 -1.20 -2.29 114.58 116.49 1ihf h GLU 28 Ca 0.08 -0.01 -0.02 0.00 -1.18 0.00 0.00 59.36 58.24 1ihf h GLU 28 Cb 0.31 -0.02 -0.03 0.00 -0.16 0.00 0.00 28.75 28.84 1ihf h GLU 28 CO -0.21 0.07 0.34 -0.07 -1.18 0.00 0.00 179.01 177.96 1ihf h LEU 29 N 0.10 0.83 -0.18 1.64 3.38 -0.21 -1.43 115.31 119.44 1ihf h LEU 29 Ca 0.24 -0.11 0.05 0.00 0.09 0.00 0.00 57.88 58.15 1ihf h LEU 29 Cb 0.36 -0.21 -0.06 0.00 0.09 0.00 0.00 40.66 40.84 1ihf h LEU 29 CO -0.41 0.71 -0.24 0.15 0.09 0.00 0.00 178.44 178.74 1ihf h PHE 30 N 0.89 -0.64 -0.65 1.13 3.57 -0.44 0.25 116.94 121.05 1ihf h PHE 30 Ca 0.23 0.03 -0.09 0.00 3.53 0.00 0.00 57.97 61.67 1ihf h PHE 30 Cb 0.08 0.31 -0.02 0.00 2.79 0.00 0.00 35.95 39.10 1ihf h PHE 30 CO -0.00 -0.32 0.07 0.74 -2.23 0.00 0.00 178.31 176.57 1ihf h PHE 31 N -0.28 1.19 -0.47 0.41 0.04 -1.33 -2.60 116.94 113.90 1ihf h PHE 31 Ca 0.12 -0.18 -0.01 0.00 2.80 0.00 0.00 57.97 60.70 1ihf h PHE 31 Cb 0.45 -0.32 -0.02 0.00 2.20 0.00 0.00 35.95 38.26 1ihf h PHE 31 CO -0.36 1.01 0.26 1.49 -0.60 0.00 0.00 178.31 180.11 1ihf h GLU 32 N 1.03 0.66 -0.57 1.51 4.57 -0.68 -1.31 114.58 119.78 1ihf h GLU 32 Ca 0.19 -0.08 0.05 0.00 -1.18 0.00 0.00 59.36 58.34 1ihf h GLU 32 Cb 0.49 -0.13 -0.05 0.00 -0.16 0.00 0.00 28.75 28.91 1ihf h GLU 32 CO 0.02 0.52 0.31 1.49 -1.18 0.00 0.00 179.01 180.17 1ihf h GLU 33 N 0.62 0.57 -0.54 1.92 4.57 -0.35 0.21 114.58 121.59 1ihf h GLU 33 Ca 0.17 -0.03 0.02 0.00 -1.18 0.00 0.00 59.36 58.33 1ihf h GLU 33 Cb 0.05 -0.13 -0.03 0.00 -0.16 0.00 0.00 28.75 28.48 1ihf h GLU 33 CO -0.03 0.38 0.33 0.82 -1.18 0.00 0.00 179.01 179.34 1ihf h ILE 34 N 0.59 1.09 -0.51 2.32 2.04 -1.07 -1.56 117.51 120.41 1ihf h ILE 34 Ca 0.25 -0.23 -0.00 0.00 1.00 0.00 0.00 64.86 65.87 1ihf h ILE 34 Cb 0.13 0.36 -0.02 0.00 -0.74 0.00 0.00 36.82 36.54 1ihf h ILE 34 CO -0.15 0.12 0.30 0.03 0.00 0.00 0.00 178.15 178.45 1ihf h ARG 35 N 0.67 0.70 -0.25 2.37 3.08 -0.15 -1.72 114.38 119.08 1ihf h ARG 35 Ca 0.21 -0.07 0.06 0.00 0.07 0.00 0.00 59.98 60.25 1ihf h ARG 35 Cb -0.02 -0.14 -0.06 0.00 0.08 0.00 0.00 29.97 29.83 1ihf h ARG 35 CO -0.08 0.52 -0.11 0.00 -1.07 0.00 0.00 179.97 179.23 1ihf h ARG 36 N 0.69 -0.06 -0.18 0.04 3.08 -0.02 0.96 114.38 118.89 1ihf h ARG 36 Ca 0.18 0.00 0.03 0.00 0.07 0.00 0.00 59.98 60.27 1ihf h ARG 36 Cb 0.00 0.01 -0.03 0.00 0.08 0.00 0.00 29.97 30.04 1ihf h ARG 36 CO -0.03 -0.04 -0.00 0.00 -1.07 0.00 0.00 179.97 178.82 1ihf h ALA 37 N 1.16 0.16 -0.30 0.04 0.00 -1.03 -2.17 119.26 117.12 1ihf h ALA 37 Ca 0.13 0.05 -0.00 0.00 0.00 0.00 0.00 54.91 55.09 1ihf h ALA 37 Cb 0.26 0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.12 1ihf h ALA 37 CO -0.30 -0.44 0.17 -0.07 0.00 0.00 0.00 179.25 178.62 1ihf h LEU 38 N 0.06 0.36 -1.79 0.00 3.38 -0.76 -0.74 115.31 115.81 1ihf h LEU 38 Ca 0.08 -0.06 0.00 0.00 0.09 0.00 0.00 57.88 57.99 1ihf h LEU 38 Cb 0.10 -0.09 0.00 0.00 0.09 0.00 0.00 40.66 40.76 1ihf h LEU 38 CO -0.14 0.31 0.00 1.05 0.09 0.00 0.00 178.44 179.75 1ihf h GLU 39 N 0.37 0.00 -0.64 1.13 4.11 -0.72 -0.98 114.58 117.85 1ihf h GLU 39 Ca 0.11 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.54 1ihf h GLU 39 Cb 0.03 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.28 1ihf h GLU 39 CO -0.02 0.00 0.00 -1.71 0.07 0.00 0.00 179.01 177.35 1ihf n ASN 40 N -2.87 4.09 0.00 3.06 5.15 -0.69 -4.91 115.26 119.10 1ihf n ASN 40 Ca -0.00 -2.48 0.00 0.00 -0.60 0.00 0.00 54.58 51.50 1ihf n ASN 40 Cb 0.20 -0.56 0.00 0.00 -0.53 0.00 0.00 39.78 38.89 1ihf n ASN 40 CO 0.00 0.00 0.00 0.61 1.40 0.00 0.00 177.26 179.27 1ihf n GLY 41 N 0.78 0.37 3.85 8.20 0.00 -0.37 -5.00 105.19 113.01 1ihf n GLY 41 Ca 0.20 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.85 1ihf n GLY 41 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1ihf s GLU 42 N -0.74 3.74 0.31 1.61 2.12 -0.37 -4.99 118.70 120.38 1ihf s GLU 42 Ca 0.00 0.20 -0.27 0.00 0.36 0.00 0.00 54.97 55.26 1ihf s GLU 42 Cb 0.00 -3.21 -0.10 0.00 0.26 0.00 0.00 34.13 31.08 1ihf s GLU 42 CO 0.00 0.72 0.97 -1.14 -0.54 0.00 0.00 175.26 175.27 1ihf s GLN 43 N -1.03 4.61 -0.26 4.30 0.74 -1.26 -3.65 119.66 123.11 1ihf s GLN 43 Ca 0.20 1.43 -0.03 0.00 0.05 0.00 0.00 55.36 57.02 1ihf s GLN 43 Cb -0.15 -2.93 0.02 0.00 1.10 0.00 0.00 33.01 31.05 1ihf s GLN 43 CO 0.10 0.29 -0.02 0.08 -0.55 0.00 0.00 175.29 175.18 1ihf s VAL 44 N -1.47 3.23 -0.37 1.34 1.01 -0.64 -4.99 120.40 118.51 1ihf s VAL 44 Ca 0.48 -0.88 -0.04 0.00 0.00 0.00 0.00 61.98 61.54 1ihf s VAL 44 Cb -0.22 -2.63 0.08 0.00 0.00 0.00 0.00 36.38 33.60 1ihf s VAL 44 CO 0.28 0.19 0.14 -0.54 0.00 0.00 0.00 175.10 175.16 1ihf s LYS 45 N 1.39 2.33 -0.52 2.72 1.02 -1.26 -0.47 119.74 124.95 1ihf s LYS 45 Ca 0.01 -1.49 -0.13 0.00 0.02 0.00 0.00 55.97 54.38 1ihf s LYS 45 Cb -0.17 -3.48 0.13 0.00 -0.52 0.00 0.00 37.83 33.80 1ihf s LYS 45 CO -0.02 -0.85 0.45 -0.51 -0.92 0.00 0.00 175.35 173.49 1ihf s LEU 46 N 1.27 6.02 0.20 3.17 1.43 -0.62 -5.02 118.68 125.12 1ihf s LEU 46 Ca 0.02 -1.88 -0.33 0.00 -1.03 0.00 0.00 54.13 50.91 1ihf s LEU 46 Cb -0.21 -2.13 -0.14 0.00 0.03 0.00 0.00 46.19 43.74 1ihf s LEU 46 CO -0.01 -0.78 1.47 -0.24 0.23 0.00 0.00 176.35 177.02 1ihf n SER 47 N 5.06 2.83 0.00 2.29 2.88 -1.26 -1.18 113.62 124.24 1ihf n SER 47 Ca -0.10 1.12 0.00 0.00 -1.33 0.00 0.00 58.87 58.55 1ihf n SER 47 Cb 0.40 -1.41 0.00 0.00 -0.75 0.00 0.00 64.21 62.45 1ihf n SER 47 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1ihf n GLY 48 N 2.68 1.10 0.00 0.46 0.00 -1.26 -4.83 105.19 103.35 1ihf n GLY 48 Ca 0.14 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.16 1ihf n GLY 48 CO 0.00 0.00 0.00 0.33 0.00 0.00 0.00 173.32 173.65 1ihf n PHE 49 N -2.00 0.00 -0.55 1.61 7.35 -0.32 -4.15 117.46 119.40 1ihf n PHE 49 Ca 0.00 0.00 0.00 0.00 -0.76 0.00 0.00 57.45 56.69 1ihf n PHE 49 Cb 0.00 0.00 0.00 0.00 0.35 0.00 0.00 39.48 39.83 1ihf n PHE 49 CO 0.00 0.00 0.00 0.41 -0.76 0.00 0.00 176.76 176.41 1ihf n GLY 50 N 2.81 -1.15 3.51 7.13 0.00 -0.73 -1.33 105.19 115.43 1ihf n GLY 50 Ca 0.00 -0.98 -0.33 0.00 0.00 0.00 0.00 46.02 44.71 1ihf n GLY 50 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 1ihf s ASN 51 N -0.73 4.27 -0.38 1.61 0.01 -0.29 -1.59 114.94 117.83 1ihf s ASN 51 Ca 0.00 -0.14 -0.10 0.00 -0.71 0.00 0.00 52.86 51.91 1ihf s ASN 51 Cb 0.00 -1.03 0.04 0.00 0.41 0.00 0.00 41.25 40.67 1ihf s ASN 51 CO 0.00 0.34 0.21 -0.36 -1.51 0.00 0.00 177.10 175.78 1ihf s PHE 52 N -0.67 3.26 0.14 2.20 0.40 0.38 -0.42 117.98 123.28 1ihf s PHE 52 Ca 0.10 -1.13 0.07 0.00 -0.60 0.00 0.00 56.93 55.37 1ihf s PHE 52 Cb -0.11 -2.55 -0.04 0.00 0.51 0.00 0.00 43.02 40.83 1ihf s PHE 52 CO 0.01 -0.71 -0.03 -0.51 0.70 0.00 0.00 175.22 174.69 1ihf s ASP 53 N 1.69 4.73 -0.15 1.36 1.01 -0.12 -1.63 116.67 123.55 1ihf s ASP 53 Ca 0.02 -0.35 -0.06 0.00 0.71 0.00 0.00 52.55 52.86 1ihf s ASP 53 Cb -0.20 -1.00 -0.04 0.00 1.01 0.00 0.00 42.92 42.68 1ihf s ASP 53 CO 0.05 0.13 0.06 -0.76 0.21 0.00 0.00 175.17 174.86 1ihf s LEU 54 N -2.64 3.84 -0.02 1.23 1.43 -1.26 -0.29 118.68 120.96 1ihf s LEU 54 Ca 0.26 0.14 0.05 0.00 -1.03 0.00 0.00 54.13 53.55 1ihf s LEU 54 Cb -0.10 -1.95 -0.01 0.00 0.03 0.00 0.00 46.19 44.16 1ihf s LEU 54 CO 0.17 0.25 -0.17 -0.13 0.23 0.00 0.00 176.35 176.70 1ihf s ARG 55 N -0.07 1.50 -0.25 1.70 0.52 -0.39 -4.99 118.95 116.97 1ihf s ARG 55 Ca 0.06 -0.60 -0.12 0.00 -0.52 0.00 0.00 55.73 54.55 1ihf s ARG 55 Cb -0.12 -1.40 -0.05 0.00 0.52 0.00 0.00 34.95 33.91 1ihf s ARG 55 CO 0.01 0.33 0.22 -0.51 0.02 0.00 0.00 175.30 175.37 1ihf s ASP 56 N -0.26 6.13 -0.16 0.23 1.01 -1.26 -1.11 116.67 121.25 1ihf s ASP 56 Ca 0.03 0.12 -0.05 0.00 0.71 0.00 0.00 52.55 53.37 1ihf s ASP 56 Cb -0.08 -2.13 -0.03 0.00 1.01 0.00 0.00 42.92 41.68 1ihf s ASP 56 CO 0.00 -0.02 0.01 -0.54 0.21 0.00 0.00 175.17 174.83 1ihf s LYS 57 N 1.45 3.72 0.64 8.23 -0.14 0.49 -4.99 119.74 129.14 1ihf s LYS 57 Ca 0.09 -0.43 -0.11 0.00 -1.36 0.00 0.00 55.97 54.16 1ihf s LYS 57 Cb -0.15 -3.02 -0.03 0.00 -1.68 0.00 0.00 37.83 32.95 1ihf s LYS 57 CO 0.08 0.31 1.04 -0.80 -0.76 0.00 0.00 175.35 175.22 1ihf s ASN 58 N 0.22 6.06 0.43 2.83 0.01 -1.26 -1.40 114.94 121.83 1ihf s ASN 58 Ca 0.01 1.38 -0.26 0.00 -0.71 0.00 0.00 52.86 53.28 1ihf s ASN 58 Cb -0.13 -2.38 -0.09 0.00 0.41 0.00 0.00 41.25 39.06 1ihf s ASN 58 CO 0.02 -0.98 1.43 1.67 -1.51 0.00 0.00 177.10 177.73 1ihf n GLN 59 N -2.81 2.31 -3.89 -0.60 7.27 -1.26 -4.59 117.38 113.80 1ihf n GLN 59 Ca 0.06 0.82 -0.09 0.00 0.07 0.00 0.00 57.00 57.86 1ihf n GLN 59 Cb 0.55 -2.61 -0.08 0.00 2.41 0.00 0.00 30.24 30.50 1ihf n GLN 59 CO 0.00 0.00 0.00 -0.98 0.07 0.00 0.00 177.06 176.15 1ihf s ARG 60 N -2.35 0.70 0.19 3.69 1.70 -0.70 -4.94 118.95 117.24 1ihf s ARG 60 Ca 0.59 -0.81 -0.31 0.00 -0.47 0.00 0.00 55.73 54.74 1ihf s ARG 60 Cb -0.46 0.28 -0.10 0.00 -0.57 0.00 0.00 34.95 34.10 1ihf s ARG 60 CO 0.59 -0.20 1.52 -1.25 -1.08 0.00 0.00 175.30 174.88 1ihf s PRO 61 N -3.07 4.23 0.01 3.89 0.04 -1.26 -0.62 135.00 138.22 1ihf s PRO 61 Ca -0.01 2.33 0.00 0.00 0.04 0.00 0.00 61.00 63.36 1ihf s PRO 61 Cb 0.01 -3.14 -0.00 0.00 0.04 0.00 0.00 34.50 31.41 1ihf s PRO 61 CO -0.07 -0.54 0.01 0.41 0.04 0.00 0.00 177.00 176.85 1ihf n GLY 62 N 3.18 4.01 3.49 0.56 0.00 -0.32 -4.77 105.19 111.35 1ihf n GLY 62 Ca 0.11 -1.72 -0.11 0.00 0.00 0.00 0.00 46.02 44.30 1ihf n GLY 62 CO 0.00 0.00 0.00 1.09 0.00 0.00 0.00 173.32 174.41 1ihf s ARG 63 N -2.04 0.95 -0.47 1.61 1.70 -1.20 -1.36 118.95 118.14 1ihf s ARG 63 Ca 0.01 -0.23 -0.29 0.00 -0.47 0.00 0.00 55.73 54.76 1ihf s ARG 63 Cb 0.00 0.44 0.01 0.00 -0.57 0.00 0.00 34.95 34.84 1ihf s ARG 63 CO 0.01 -0.39 1.38 1.21 -1.08 0.00 0.00 175.30 176.43 1ihf s ASN 64 N -2.23 6.31 0.17 -2.89 3.84 -0.22 -4.84 114.94 115.08 1ihf s ASN 64 Ca 0.01 0.62 -0.18 0.00 0.21 0.00 0.00 52.86 53.52 1ihf s ASN 64 Cb -0.01 -2.54 0.12 0.00 -0.55 0.00 0.00 41.25 38.27 1ihf s ASN 64 CO -0.07 -1.50 1.64 -0.65 -2.79 0.00 0.00 177.10 173.74 1ihf h PRO 65 N 10.64 -0.08 0.01 0.43 0.11 -1.94 0.60 132.00 141.77 1ihf h PRO 65 Ca -0.27 0.01 0.03 0.00 0.11 0.00 0.00 66.00 65.88 1ihf h PRO 65 Cb 1.10 0.02 -0.04 0.00 0.11 0.00 0.00 31.00 32.18 1ihf h PRO 65 CO 1.12 -0.05 -0.22 0.87 -0.21 0.00 0.00 178.00 179.51 1ihf h LYS 66 N -0.08 -0.34 0.00 1.05 1.79 -2.00 -3.35 116.57 113.65 1ihf h LYS 66 Ca 0.21 0.02 -0.05 0.00 -2.18 0.00 0.00 60.65 58.65 1ihf h LYS 66 Cb 0.40 0.08 -0.01 0.00 -1.58 0.00 0.00 32.23 31.12 1ihf h LYS 66 CO -0.49 -0.23 -0.34 1.79 -1.08 0.00 0.00 179.45 179.11 1ihf h THR 67 N -0.35 0.97 0.00 -0.16 1.35 -1.96 -3.49 112.91 109.27 1ihf h THR 67 Ca 0.06 -1.84 0.00 0.00 -0.55 0.00 0.00 66.41 64.08 1ihf h THR 67 Cb 0.43 1.94 0.00 0.00 -1.73 0.00 0.00 68.15 68.79 1ihf h THR 67 CO -0.20 0.33 0.00 0.61 -0.25 0.00 0.00 175.52 176.01 1ihf n GLY 68 N 1.61 1.31 3.59 5.82 0.00 0.19 -5.06 105.19 112.65 1ihf n GLY 68 Ca -0.12 0.00 -0.48 0.00 0.00 0.00 0.00 46.02 45.42 1ihf n GLY 68 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1ihf n GLU 69 N 0.00 1.81 -1.89 1.61 1.02 -1.25 -4.67 120.64 117.27 1ihf n GLU 69 Ca 0.00 0.59 -0.42 0.00 -0.02 0.00 0.00 57.16 57.30 1ihf n GLU 69 Cb 0.00 -2.74 -0.03 0.00 -0.02 0.00 0.00 31.44 28.65 1ihf n GLU 69 CO 0.00 0.00 0.00 -0.51 1.18 0.00 0.00 177.13 177.80 1ihf s ASP 70 N 6.09 6.34 -0.02 1.62 1.11 -1.26 -1.06 116.67 129.49 1ihf s ASP 70 Ca 1.00 2.11 0.04 0.00 0.18 0.00 0.00 52.55 55.88 1ihf s ASP 70 Cb -0.65 -2.53 -0.01 0.00 1.07 0.00 0.00 42.92 40.80 1ihf s ASP 70 CO 0.47 -1.21 -0.13 -0.63 1.18 0.00 0.00 175.17 174.85 1ihf s ILE 71 N 5.13 1.06 0.32 0.77 1.01 -0.47 -4.94 121.20 124.08 1ihf s ILE 71 Ca 0.81 -0.55 -0.26 0.00 0.00 0.00 0.00 60.65 60.65 1ihf s ILE 71 Cb -0.33 -0.90 -0.10 0.00 0.01 0.00 0.00 42.46 41.14 1ihf s ILE 71 CO 0.33 0.31 0.95 -2.16 0.00 0.00 0.00 174.94 174.37 1ihf s PRO 72 N -0.14 4.60 -0.40 2.79 0.04 -1.26 -1.17 135.00 139.45 1ihf s PRO 72 Ca 0.02 1.35 -0.22 0.00 0.04 0.00 0.00 61.00 62.19 1ihf s PRO 72 Cb -0.07 -2.83 0.02 0.00 0.04 0.00 0.00 34.50 31.65 1ihf s PRO 72 CO 0.00 0.29 0.72 0.42 0.04 0.00 0.00 177.00 178.47 1ihf s ILE 73 N -1.58 4.76 0.73 0.56 1.01 0.21 -4.81 121.20 122.07 1ihf s ILE 73 Ca 0.50 0.52 -0.15 0.00 0.00 0.00 0.00 60.65 61.52 1ihf s ILE 73 Cb -0.19 -4.22 0.04 0.00 0.01 0.00 0.00 42.46 38.10 1ihf s ILE 73 CO 0.25 -0.53 1.22 0.42 0.00 0.00 0.00 174.94 176.30 1ihf s THR 74 N 3.03 2.19 0.51 2.92 -4.23 -1.26 -1.73 115.64 117.08 1ihf s THR 74 Ca 0.28 0.10 -0.22 0.00 -1.18 0.00 0.00 61.69 60.66 1ihf s THR 74 Cb -0.13 -2.72 -0.06 0.00 1.34 0.00 0.00 72.50 70.93 1ihf s THR 74 CO 0.19 -0.05 1.29 0.00 -0.54 0.00 0.00 174.62 175.51 1ihf s ALA 75 N -1.89 2.88 0.01 3.99 0.00 -1.26 -4.63 121.76 120.86 1ihf s ALA 75 Ca 0.76 1.20 -0.28 0.00 0.00 0.00 0.00 51.96 53.64 1ihf s ALA 75 Cb -0.31 -3.51 0.10 0.00 0.00 0.00 0.00 23.12 19.40 1ihf s ALA 75 CO 0.45 -1.13 0.85 -0.98 0.00 0.00 0.00 175.76 174.95 1ihf s ARG 76 N -2.82 0.87 -0.26 0.00 1.70 -0.49 -4.93 118.95 113.01 1ihf s ARG 76 Ca 0.69 -0.31 -0.08 0.00 -0.47 0.00 0.00 55.73 55.55 1ihf s ARG 76 Cb -0.37 0.40 -0.03 0.00 -0.57 0.00 0.00 34.95 34.39 1ihf s ARG 76 CO 0.44 -0.38 0.11 0.50 -1.08 0.00 0.00 175.30 174.88 1ihf s ARG 77 N -3.17 3.67 0.19 3.89 3.52 -1.26 -0.38 118.95 125.42 1ihf s ARG 77 Ca 0.04 -0.48 0.09 0.00 -0.13 0.00 0.00 55.73 55.26 1ihf s ARG 77 Cb -0.01 -3.43 -0.04 0.00 -1.56 0.00 0.00 34.95 29.91 1ihf s ARG 77 CO -0.09 -0.22 -0.12 0.14 -0.81 0.00 0.00 175.30 174.20 1ihf s VAL 78 N 1.65 3.04 -0.20 7.11 -7.23 -0.27 -4.95 120.40 119.55 1ihf s VAL 78 Ca 0.06 -1.75 -0.12 0.00 -1.81 0.00 0.00 61.98 58.37 1ihf s VAL 78 Cb -0.16 -2.51 -0.05 0.00 0.56 0.00 0.00 36.38 34.23 1ihf s VAL 78 CO 0.06 -0.13 0.20 -0.69 -0.31 0.00 0.00 175.10 174.23 1ihf s VAL 79 N -1.74 5.36 0.24 1.32 1.01 -1.26 -1.26 120.40 124.06 1ihf s VAL 79 Ca 0.25 0.32 0.11 0.00 0.00 0.00 0.00 61.98 62.65 1ihf s VAL 79 Cb -0.08 -3.54 -0.05 0.00 0.00 0.00 0.00 36.38 32.71 1ihf s VAL 79 CO 0.14 0.39 -0.19 0.42 0.00 0.00 0.00 175.10 175.86 1ihf s THR 80 N 0.62 2.25 -0.09 3.92 -4.23 0.60 -4.97 115.64 113.73 1ihf s THR 80 Ca 0.11 -2.27 0.04 0.00 -1.18 0.00 0.00 61.69 58.39 1ihf s THR 80 Cb -0.12 -2.18 -0.00 0.00 1.34 0.00 0.00 72.50 71.53 1ihf s THR 80 CO 0.02 -0.39 -0.24 0.12 -0.54 0.00 0.00 174.62 173.59 1ihf s PHE 81 N -2.45 2.54 -0.35 3.99 5.36 -1.26 -0.95 117.98 124.87 1ihf s PHE 81 Ca 0.26 -0.93 0.03 0.00 -0.96 0.00 0.00 56.93 55.32 1ihf s PHE 81 Cb -0.05 -1.68 0.10 0.00 -0.34 0.00 0.00 43.02 41.05 1ihf s PHE 81 CO 0.12 -0.35 0.08 1.03 -1.46 0.00 0.00 175.22 174.64 1ihf s ARG 82 N 0.19 1.59 0.31 10.12 1.81 0.44 -4.97 118.95 128.46 1ihf s ARG 82 Ca -0.14 -1.86 -0.29 0.00 -1.72 0.00 0.00 55.73 51.72 1ihf s ARG 82 Cb -0.17 -3.28 -0.10 0.00 -0.45 0.00 0.00 34.95 30.95 1ihf s ARG 82 CO 0.07 -0.96 1.42 -1.25 -0.68 0.00 0.00 175.30 173.90 1ihf s PRO 83 N 0.95 4.24 0.84 3.54 0.04 -1.26 -1.14 135.00 142.21 1ihf s PRO 83 Ca 0.10 2.37 -0.12 0.00 0.04 0.00 0.00 61.00 63.39 1ihf s PRO 83 Cb -0.20 -3.05 0.10 0.00 0.04 0.00 0.00 34.50 31.39 1ihf s PRO 83 CO -0.07 -0.39 1.18 0.20 0.04 0.00 0.00 177.00 177.96 1ihf s GLY 84 N -0.05 1.60 0.30 0.56 0.00 -0.44 -4.83 107.32 104.46 1ihf s GLY 84 Ca 0.54 -0.66 -0.00 0.00 0.00 0.00 0.00 44.72 44.60 1ihf s GLY 84 CO 0.52 -0.14 1.89 1.46 0.00 0.00 0.00 173.10 176.83 1ihf h GLN 85 N -1.18 0.83 0.12 2.90 1.08 -1.95 -0.17 115.11 116.74 1ihf h GLN 85 Ca -0.47 -0.13 -0.01 0.00 -1.45 0.00 0.00 58.65 56.60 1ihf h GLN 85 Cb 1.32 -0.15 0.00 0.00 -0.05 0.00 0.00 27.48 28.61 1ihf h GLN 85 CO 0.63 0.68 -0.06 -0.22 -0.95 0.00 0.00 178.83 178.92 1ihf h LYS 86 N 0.82 -0.16 0.11 1.46 3.64 -1.90 -1.63 116.57 118.90 1ihf h LYS 86 Ca 0.19 0.01 -0.01 0.00 -1.27 0.00 0.00 60.65 59.58 1ihf h LYS 86 Cb 0.17 0.04 0.00 0.00 -0.41 0.00 0.00 32.23 32.02 1ihf h LYS 86 CO -0.02 -0.01 -0.05 1.25 -2.27 0.00 0.00 179.45 178.35 1ihf h LEU 87 N -0.27 -0.12 -0.79 5.20 5.85 -1.66 -2.78 115.31 120.74 1ihf h LEU 87 Ca -0.02 -0.04 0.17 0.00 0.84 0.00 0.00 57.88 58.84 1ihf h LEU 87 Cb 0.22 0.03 -0.11 0.00 0.37 0.00 0.00 40.66 41.17 1ihf h LEU 87 CO 0.03 -0.04 0.28 0.11 -0.34 0.00 0.00 178.44 178.48 1ihf h LYS 88 N -0.19 0.36 -0.38 1.25 1.57 -0.95 -1.44 116.57 116.80 1ihf h LYS 88 Ca -0.01 -0.02 -0.04 0.00 -1.87 0.00 0.00 60.65 58.71 1ihf h LYS 88 Cb 0.15 -0.08 -0.02 0.00 0.08 0.00 0.00 32.23 32.36 1ihf h LYS 88 CO 0.02 0.24 0.09 0.77 -0.57 0.00 0.00 179.45 180.00 1ihf h SER 89 N 0.37 0.58 -0.61 0.86 0.02 -1.07 0.13 113.55 113.83 1ihf h SER 89 Ca 0.46 -0.23 0.07 0.00 -0.84 0.00 0.00 61.79 61.25 1ihf h SER 89 Cb 0.78 -0.15 -0.04 0.00 0.14 0.00 0.00 62.40 63.13 1ihf h SER 89 CO -0.48 0.66 0.41 0.03 -1.14 0.00 0.00 176.83 176.31 1ihf h ARG 90 N 0.47 0.53 0.00 3.45 3.08 -1.03 -3.01 114.38 117.86 1ihf h ARG 90 Ca 0.12 -0.03 -0.26 0.00 0.07 0.00 0.00 59.98 59.88 1ihf h ARG 90 Cb 0.31 -0.12 -0.04 0.00 0.08 0.00 0.00 29.97 30.20 1ihf h ARG 90 CO 0.00 0.35 -1.66 0.28 -1.07 0.00 0.00 179.97 177.87 1ihf n VAL 91 N -4.48 1.46 -0.35 2.04 0.31 -0.68 -4.52 118.33 112.12 1ihf n VAL 91 Ca 0.09 -0.77 0.30 0.00 -0.01 0.00 0.00 64.34 63.96 1ihf n VAL 91 Cb 0.28 -0.91 0.57 0.00 -0.91 0.00 0.00 33.84 32.86 1ihf n VAL 91 CO 0.00 0.00 0.00 1.05 -1.32 0.00 0.00 176.83 176.56 1ihf h GLU 92 N 0.00 0.11 -0.61 5.55 4.11 -0.61 0.18 114.58 123.31 1ihf h GLU 92 Ca -0.26 -0.01 -0.07 0.00 0.07 0.00 0.00 59.36 59.09 1ihf h GLU 92 Cb 1.89 -0.02 -0.04 0.00 0.50 0.00 0.00 28.75 31.08 1ihf h GLU 92 CO 0.07 0.07 0.09 0.09 0.07 0.00 0.00 179.01 179.39 1ihf n ASN 93 N -5.11 5.37 -4.66 3.06 4.13 -1.26 -4.99 115.26 111.80 1ihf n ASN 93 Ca 0.36 -3.04 -0.29 0.00 1.68 0.00 0.00 54.58 53.29 1ihf n ASN 93 Cb 1.22 -0.70 0.18 0.00 -1.54 0.00 0.00 39.78 38.94 1ihf n ASN 93 CO 0.00 0.00 0.00 0.00 0.28 0.00 0.00 177.26 177.54 1ihf s ALA 94 N -2.86 0.88 -0.16 5.41 0.00 0.62 -5.05 121.76 120.61 1ihf s ALA 94 Ca 0.54 -0.23 -0.04 0.00 0.00 0.00 0.00 51.96 52.23 1ihf s ALA 94 Cb 0.42 -3.16 0.07 0.00 0.00 0.00 0.00 23.12 20.45 1ihf s ALA 94 CO 0.15 -2.89 0.14 0.45 0.00 0.00 0.00 175.76 173.61 1ihf s SER 95 N -3.28 1.71 -0.20 0.00 0.15 -1.26 -5.11 113.70 105.72 1ihf s SER 95 Ca 0.65 -0.30 -0.41 0.00 0.70 0.00 0.00 55.95 56.60 1ihf s SER 95 Cb -0.20 0.03 -0.18 0.00 -1.71 0.00 0.00 66.02 63.97 1ihf s SER 95 CO 0.59 -0.32 1.50 -2.65 1.20 0.00 0.00 173.24 173.56 1ihf n PRO 96 N 5.30 0.69 0.00 5.44 -0.02 -1.26 -5.28 135.00 139.87 1ihf n PRO 96 Ca -0.06 0.25 0.09 0.00 -2.02 0.00 0.00 63.50 61.76 1ihf n PRO 96 Cb 0.49 -1.85 0.51 0.00 -0.02 0.00 0.00 33.50 32.63 1ihf n PRO 96 CO 0.00 0.00 0.00 0.36 1.98 0.00 0.00 175.50 177.84