#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ihf s THR 2 N 0.00 2.10 0.09 1.12 -4.23 -1.26 -4.87 115.64 108.59 1ihf s THR 2 Ca 0.00 -0.55 -0.31 0.00 -1.18 0.00 0.00 61.69 59.66 1ihf s THR 2 Cb 0.00 -2.56 -0.15 0.00 1.34 0.00 0.00 72.50 71.14 1ihf s THR 2 CO 0.00 0.00 1.62 0.50 -0.54 0.00 0.00 174.62 176.20 1ihf h LYS 3 N -0.64 -0.71 -0.69 3.99 3.64 -2.05 0.54 116.57 120.65 1ihf h LYS 3 Ca -0.37 0.05 0.08 0.00 -1.27 0.00 0.00 60.65 59.14 1ihf h LYS 3 Cb 1.26 0.16 -0.07 0.00 -0.41 0.00 0.00 32.23 33.18 1ihf h LYS 3 CO 0.39 -0.47 0.35 0.66 -2.27 0.00 0.00 179.45 178.11 1ihf h SER 4 N -0.74 0.48 -0.74 4.20 4.64 -1.99 -0.70 113.55 118.70 1ihf h SER 4 Ca -0.04 0.05 -0.01 0.00 -0.47 0.00 0.00 61.79 61.32 1ihf h SER 4 Cb 0.63 -0.03 -0.04 0.00 -0.31 0.00 0.00 62.40 62.66 1ihf h SER 4 CO 0.00 0.28 0.43 -0.33 -0.87 0.00 0.00 176.83 176.34 1ihf h GLU 5 N 0.62 1.01 -0.98 4.77 5.08 -1.84 -0.45 114.58 122.80 1ihf h GLU 5 Ca 0.33 -0.10 0.06 0.00 -1.00 0.00 0.00 59.36 58.64 1ihf h GLU 5 Cb 0.31 -0.21 -0.06 0.00 0.50 0.00 0.00 28.75 29.30 1ihf h GLU 5 CO -0.24 0.73 0.63 1.25 -1.00 0.00 0.00 179.01 180.38 1ihf h LEU 6 N 1.01 1.02 -0.23 1.33 5.85 0.50 -0.55 115.31 124.24 1ihf h LEU 6 Ca 0.26 0.00 -0.04 0.00 0.84 0.00 0.00 57.88 58.95 1ihf h LEU 6 Cb -0.00 -0.21 -0.01 0.00 0.37 0.00 0.00 40.66 40.80 1ihf h LEU 6 CO -0.05 0.67 0.01 0.40 -0.34 0.00 0.00 178.44 179.13 1ihf h ILE 7 N 1.17 1.25 -0.03 4.05 2.04 -0.30 -1.96 117.51 123.73 1ihf h ILE 7 Ca 0.41 -0.86 0.02 0.00 1.00 0.00 0.00 64.86 65.43 1ihf h ILE 7 Cb 0.12 1.36 -0.02 0.00 -0.74 0.00 0.00 36.82 37.54 1ihf h ILE 7 CO -0.16 0.27 -0.06 -0.33 0.00 0.00 0.00 178.15 177.87 1ihf h GLU 8 N 0.18 -0.09 -0.94 2.37 5.08 -0.47 -0.82 114.58 119.89 1ihf h GLU 8 Ca 0.07 0.01 0.07 0.00 -1.00 0.00 0.00 59.36 58.50 1ihf h GLU 8 Cb 0.39 0.02 -0.07 0.00 0.50 0.00 0.00 28.75 29.59 1ihf h GLU 8 CO 0.01 -0.06 0.59 0.00 -1.00 0.00 0.00 179.01 178.55 1ihf h ARG 9 N -0.10 1.03 0.17 2.33 3.08 -1.04 -0.64 114.38 119.22 1ihf h ARG 9 Ca 0.04 -0.06 -0.01 0.00 0.07 0.00 0.00 59.98 60.02 1ihf h ARG 9 Cb 0.15 -0.23 0.00 0.00 0.08 0.00 0.00 29.97 29.97 1ihf h ARG 9 CO -0.09 0.68 -0.08 -0.07 -1.07 0.00 0.00 179.97 179.34 1ihf h LEU 10 N 1.06 -0.20 -0.40 3.04 3.38 -1.02 -2.86 115.31 118.31 1ihf h LEU 10 Ca 0.42 -0.22 0.08 0.00 0.09 0.00 0.00 57.88 58.25 1ihf h LEU 10 Cb 0.21 0.05 -0.08 0.00 0.09 0.00 0.00 40.66 40.93 1ihf h LEU 10 CO -0.19 0.12 -0.17 0.00 0.09 0.00 0.00 178.44 178.30 1ihf h ALA 11 N 0.23 0.15 -0.41 1.53 0.00 -0.81 -0.39 119.26 119.55 1ihf h ALA 11 Ca -0.02 0.15 0.09 0.00 0.00 0.00 0.00 54.91 55.12 1ihf h ALA 11 Cb 0.41 0.42 -0.09 0.00 0.00 0.00 0.00 17.79 18.52 1ihf h ALA 11 CO 0.04 -0.53 -0.27 1.15 0.00 0.00 0.00 179.25 179.65 1ihf h THR 12 N -0.09 0.31 0.00 0.00 2.02 -1.13 -1.88 112.91 112.15 1ihf h THR 12 Ca 0.20 0.00 -0.09 0.00 0.77 0.00 0.00 66.41 67.29 1ihf h THR 12 Cb 0.39 0.31 -0.01 0.00 -1.74 0.00 0.00 68.15 67.09 1ihf h THR 12 CO -0.46 0.00 -0.41 1.56 0.37 0.00 0.00 175.52 176.58 1ihf h GLN 13 N -0.19 0.00 -2.45 6.66 4.20 -1.18 -3.32 115.11 118.82 1ihf h GLN 13 Ca 0.19 0.00 -0.76 0.00 0.06 0.00 0.00 58.65 58.15 1ihf h GLN 13 Cb 0.50 0.00 -0.31 0.00 0.30 0.00 0.00 27.48 27.97 1ihf h GLN 13 CO -0.52 0.41 0.55 1.04 -0.67 0.00 0.00 178.83 179.64 1ihf n GLN 14 N -3.49 4.55 -0.28 1.46 1.13 -0.21 -4.85 117.38 115.70 1ihf n GLN 14 Ca 0.00 -4.67 0.24 0.00 -1.94 0.00 0.00 57.00 50.63 1ihf n GLN 14 Cb 0.55 -2.43 0.57 0.00 0.11 0.00 0.00 30.24 29.04 1ihf n GLN 14 CO 0.00 0.00 0.00 0.66 -1.44 0.00 0.00 177.06 176.28 1ihf h SER 15 N 4.39 0.31 1.02 1.08 4.64 -1.66 0.46 113.55 123.78 1ihf h SER 15 Ca 0.34 0.05 0.00 0.00 -0.47 0.00 0.00 61.79 61.71 1ihf h SER 15 Cb 0.47 -0.01 0.00 0.00 -0.31 0.00 0.00 62.40 62.55 1ihf h SER 15 CO 1.14 0.09 0.00 0.00 -0.87 0.00 0.00 176.83 177.19 1ihf n HIS 16 N -4.48 0.71 -3.97 4.77 1.44 -1.26 -4.64 115.22 107.79 1ihf n HIS 16 Ca 0.22 0.24 -0.35 0.00 -2.01 0.00 0.00 57.72 55.83 1ihf n HIS 16 Cb 0.88 -0.89 -0.12 0.00 0.12 0.00 0.00 29.99 29.98 1ihf n HIS 16 CO 0.00 0.00 0.00 0.42 -2.81 0.00 0.00 176.34 173.95 1ihf s ILE 17 N -3.18 4.39 0.20 0.61 1.01 0.15 -5.08 121.20 119.30 1ihf s ILE 17 Ca 0.08 -0.16 -0.33 0.00 0.00 0.00 0.00 60.65 60.24 1ihf s ILE 17 Cb 0.11 -3.00 -0.14 0.00 0.01 0.00 0.00 42.46 39.44 1ihf s ILE 17 CO 0.47 0.41 1.49 -2.65 0.00 0.00 0.00 174.94 174.66 1ihf n PRO 18 N 4.18 2.06 -0.30 2.79 -0.02 -1.26 -4.82 135.00 137.63 1ihf n PRO 18 Ca -0.17 0.74 0.10 0.00 -2.02 0.00 0.00 63.50 62.15 1ihf n PRO 18 Cb 0.52 -2.45 0.26 0.00 -0.02 0.00 0.00 33.50 31.81 1ihf n PRO 18 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1ihf h ALA 19 N 5.03 1.33 -0.88 3.55 0.00 -1.92 0.11 119.26 126.49 1ihf h ALA 19 Ca -0.45 0.12 -0.01 0.00 0.00 0.00 0.00 54.91 54.57 1ihf h ALA 19 Cb 1.27 0.06 -0.04 0.00 0.00 0.00 0.00 17.79 19.08 1ihf h ALA 19 CO 0.82 -0.21 0.49 -0.22 0.00 0.00 0.00 179.25 180.14 1ihf h LYS 20 N 0.51 1.22 -0.39 0.00 1.63 -2.00 -0.99 116.57 116.56 1ihf h LYS 20 Ca 0.50 -0.13 -0.03 0.00 -0.85 0.00 0.00 60.65 60.14 1ihf h LYS 20 Cb 0.83 -0.24 -0.02 0.00 -0.60 0.00 0.00 32.23 32.20 1ihf h LYS 20 CO -0.44 0.88 0.12 1.15 -3.45 0.00 0.00 179.45 177.71 1ihf h THR 21 N 1.23 1.21 -0.30 1.00 2.02 -1.19 -0.66 112.91 116.23 1ihf h THR 21 Ca 0.31 -0.70 0.02 0.00 0.77 0.00 0.00 66.41 66.81 1ihf h THR 21 Cb 0.01 0.94 -0.03 0.00 -1.74 0.00 0.00 68.15 67.33 1ihf h THR 21 CO -0.05 0.25 0.14 0.58 0.37 0.00 0.00 175.52 176.80 1ihf h VAL 22 N 0.48 0.98 0.11 3.16 2.07 -0.57 0.97 116.25 123.44 1ihf h VAL 22 Ca 0.12 -0.10 0.02 0.00 0.82 0.00 0.00 66.70 67.56 1ihf h VAL 22 Cb 0.26 0.66 -0.03 0.00 -1.52 0.00 0.00 31.29 30.66 1ihf h VAL 22 CO -0.00 0.05 -0.23 -0.08 0.02 0.00 0.00 177.57 177.33 1ihf h GLU 23 N 0.29 -0.40 -0.81 1.57 4.81 -0.98 -0.40 114.58 118.66 1ihf h GLU 23 Ca 0.12 0.03 0.07 0.00 -0.13 0.00 0.00 59.36 59.45 1ihf h GLU 23 Cb 0.05 0.09 -0.06 0.00 0.63 0.00 0.00 28.75 29.46 1ihf h GLU 23 CO -0.09 -0.27 0.48 -0.44 -0.73 0.00 0.00 179.01 177.96 1ihf h ASP 24 N -0.42 0.73 0.13 1.04 3.32 -0.73 -1.69 116.42 118.79 1ihf h ASP 24 Ca 0.03 0.03 -0.01 0.00 0.02 0.00 0.00 57.03 57.10 1ihf h ASP 24 Cb 0.44 -0.12 0.00 0.00 0.22 0.00 0.00 39.33 39.88 1ihf h ASP 24 CO -0.13 0.45 -0.06 0.00 -1.72 0.00 0.00 179.24 177.78 1ihf h ALA 25 N 1.41 -0.17 -0.03 3.45 0.00 -0.28 0.10 119.26 123.74 1ihf h ALA 25 Ca 0.37 -0.10 0.03 0.00 0.00 0.00 0.00 54.91 55.20 1ihf h ALA 25 Cb 0.24 0.07 -0.03 0.00 0.00 0.00 0.00 17.79 18.06 1ihf h ALA 25 CO -0.20 -0.52 -0.13 0.28 0.00 0.00 0.00 179.25 178.68 1ihf h VAL 26 N -0.32 0.67 -0.43 0.00 2.07 -0.80 0.33 116.25 117.76 1ihf h VAL 26 Ca -0.02 0.00 0.07 0.00 0.82 0.00 0.00 66.70 67.57 1ihf h VAL 26 Cb 0.26 0.67 -0.06 0.00 -1.52 0.00 0.00 31.29 30.64 1ihf h VAL 26 CO 0.03 0.00 0.08 0.11 0.02 0.00 0.00 177.57 177.81 1ihf h LYS 27 N -0.20 0.21 -0.76 1.57 1.57 -1.25 -0.44 116.57 117.27 1ihf h LYS 27 Ca 0.06 -0.01 -0.02 0.00 -1.87 0.00 0.00 60.65 58.80 1ihf h LYS 27 Cb 0.28 -0.05 -0.04 0.00 0.08 0.00 0.00 32.23 32.51 1ihf h LYS 27 CO -0.15 0.14 0.39 0.93 -0.57 0.00 0.00 179.45 180.19 1ihf h GLU 28 N 0.22 1.07 -0.38 3.15 4.39 0.01 -0.94 114.58 122.09 1ihf h GLU 28 Ca 0.21 -0.14 -0.01 0.00 0.34 0.00 0.00 59.36 59.76 1ihf h GLU 28 Cb 0.26 -0.20 -0.02 0.00 -0.10 0.00 0.00 28.75 28.69 1ihf h GLU 28 CO -0.28 0.81 0.20 0.52 -1.16 0.00 0.00 179.01 179.10 1ihf h MET 29 N 1.05 0.55 -0.43 2.33 2.86 0.47 0.05 114.93 121.80 1ihf h MET 29 Ca 0.26 -0.07 -0.05 0.00 -2.06 0.00 0.00 59.70 57.78 1ihf h MET 29 Cb 0.07 -0.10 -0.02 0.00 0.06 0.00 0.00 31.60 31.61 1ihf h MET 29 CO -0.04 0.47 0.08 -0.07 1.06 0.00 0.00 176.91 178.41 1ihf h LEU 30 N 0.49 0.68 -1.00 1.22 3.38 -0.82 -1.26 115.31 117.99 1ihf h LEU 30 Ca 0.13 -0.25 -0.02 0.00 0.09 0.00 0.00 57.88 57.83 1ihf h LEU 30 Cb 0.09 -0.18 -0.04 0.00 0.09 0.00 0.00 40.66 40.63 1ihf h LEU 30 CO -0.02 0.76 0.42 -0.08 0.09 0.00 0.00 178.44 179.61 1ihf h GLU 31 N 0.57 1.12 -0.36 1.13 4.57 -0.98 0.11 114.58 120.74 1ihf h GLU 31 Ca 0.13 -0.14 -0.00 0.00 -1.18 0.00 0.00 59.36 58.17 1ihf h GLU 31 Cb 0.36 -0.22 -0.02 0.00 -0.16 0.00 0.00 28.75 28.72 1ihf h GLU 31 CO 0.01 0.83 0.21 1.25 -1.18 0.00 0.00 179.01 180.13 1ihf h HIS 32 N 1.12 0.49 -0.31 0.92 2.76 -0.61 0.68 115.15 120.20 1ihf h HIS 32 Ca 0.28 -0.01 -0.00 0.00 -2.20 0.00 0.00 60.37 58.44 1ihf h HIS 32 Cb 0.06 -0.16 -0.01 0.00 1.55 0.00 0.00 27.41 28.84 1ihf h HIS 32 CO 0.01 0.37 0.18 0.52 -1.30 0.00 0.00 177.93 177.71 1ihf h MET 33 N 0.47 0.43 0.50 5.26 2.86 -0.15 -1.15 114.93 123.15 1ihf h MET 33 Ca 0.13 -0.04 -0.01 0.00 -2.06 0.00 0.00 59.70 57.71 1ihf h MET 33 Cb 0.03 -0.09 -0.01 0.00 0.06 0.00 0.00 31.60 31.59 1ihf h MET 33 CO -0.02 0.34 -0.38 0.00 1.06 0.00 0.00 176.91 177.91 1ihf h ALA 34 N 1.06 -0.89 -0.66 6.32 0.00 -0.41 -2.05 119.26 122.62 1ihf h ALA 34 Ca 0.11 -0.16 0.05 0.00 0.00 0.00 0.00 54.91 54.91 1ihf h ALA 34 Cb 0.03 0.51 -0.04 0.00 0.00 0.00 0.00 17.79 18.29 1ihf h ALA 34 CO -0.02 -1.03 0.44 0.66 0.00 0.00 0.00 179.25 179.30 1ihf h SER 35 N -0.86 0.63 -0.05 0.00 4.64 -0.79 0.13 113.55 117.25 1ihf h SER 35 Ca -0.05 -0.00 0.02 0.00 -0.47 0.00 0.00 61.79 61.29 1ihf h SER 35 Cb 0.73 -0.14 -0.03 0.00 -0.31 0.00 0.00 62.40 62.65 1ihf h SER 35 CO 0.01 0.42 -0.11 0.74 -0.87 0.00 0.00 176.83 177.02 1ihf h THR 36 N 0.73 0.72 -0.74 2.95 2.02 -0.74 -0.37 112.91 117.48 1ihf h THR 36 Ca 0.27 0.00 -0.06 0.00 0.77 0.00 0.00 66.41 67.40 1ihf h THR 36 Cb 0.17 0.72 -0.03 0.00 -1.74 0.00 0.00 68.15 67.27 1ihf h THR 36 CO -0.08 0.00 0.23 -0.07 0.37 0.00 0.00 175.52 175.97 1ihf h LEU 37 N -0.16 1.07 -2.17 2.58 3.38 -0.65 -1.66 115.31 117.70 1ihf h LEU 37 Ca 0.06 -0.20 -0.01 0.00 0.09 0.00 0.00 57.88 57.82 1ihf h LEU 37 Cb 0.23 -0.28 -0.00 0.00 0.09 0.00 0.00 40.66 40.70 1ihf h LEU 37 CO -0.14 0.99 -0.06 0.00 0.09 0.00 0.00 178.44 179.32 1ihf h ALA 38 N 1.15 1.53 -0.03 1.53 0.00 -0.40 0.54 119.26 123.58 1ihf h ALA 38 Ca 0.24 -0.05 0.00 0.00 0.00 0.00 0.00 54.91 55.10 1ihf h ALA 38 Cb 0.30 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.08 1ihf h ALA 38 CO -0.01 0.07 0.00 1.04 0.00 0.00 0.00 179.25 180.35 1ihf n GLN 39 N -3.92 1.41 -0.92 0.00 6.02 -0.20 -4.90 117.38 114.86 1ihf n GLN 39 Ca -0.03 -0.59 0.00 0.00 -0.01 0.00 0.00 57.00 56.37 1ihf n GLN 39 Cb 0.14 -1.46 0.00 0.00 1.02 0.00 0.00 30.24 29.95 1ihf n GLN 39 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.06 176.46 1ihf n GLY 40 N 1.08 0.53 3.86 1.08 0.00 0.18 -5.04 105.19 106.88 1ihf n GLY 40 Ca 0.20 -0.10 -0.32 0.00 0.00 0.00 0.00 46.02 45.79 1ihf n GLY 40 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1ihf s GLU 41 N -0.26 3.28 0.63 1.61 2.12 -0.93 -4.98 118.70 120.16 1ihf s GLU 41 Ca 0.00 -0.43 -0.05 0.00 0.36 0.00 0.00 54.97 54.85 1ihf s GLU 41 Cb 0.00 -2.98 0.03 0.00 0.26 0.00 0.00 34.13 31.44 1ihf s GLU 41 CO 0.00 0.64 0.93 -0.98 -0.54 0.00 0.00 175.26 175.31 1ihf s ARG 42 N -2.07 2.57 -0.07 4.30 1.70 -1.26 -3.68 118.95 120.44 1ihf s ARG 42 Ca 0.28 -0.22 0.05 0.00 -0.47 0.00 0.00 55.73 55.36 1ihf s ARG 42 Cb -0.12 -2.27 -0.00 0.00 -0.57 0.00 0.00 34.95 31.99 1ihf s ARG 42 CO 0.20 -0.91 -0.22 0.42 -1.08 0.00 0.00 175.30 173.70 1ihf s ILE 43 N -3.06 1.87 -0.27 4.99 1.01 -0.29 -4.96 121.20 120.49 1ihf s ILE 43 Ca 0.57 -0.94 -0.03 0.00 0.00 0.00 0.00 60.65 60.25 1ihf s ILE 43 Cb -0.11 -1.60 0.09 0.00 0.01 0.00 0.00 42.46 40.85 1ihf s ILE 43 CO 0.44 0.52 0.11 -0.70 0.00 0.00 0.00 174.94 175.30 1ihf s GLU 44 N 0.14 0.39 -0.42 2.79 2.12 -1.26 -0.51 118.70 121.95 1ihf s GLU 44 Ca -0.11 -0.63 -0.06 0.00 0.36 0.00 0.00 54.97 54.53 1ihf s GLU 44 Cb -0.15 -1.59 0.10 0.00 0.26 0.00 0.00 34.13 32.75 1ihf s GLU 44 CO 0.05 -0.93 0.24 0.42 -0.54 0.00 0.00 175.26 174.50 1ihf s ILE 45 N 1.93 3.76 0.01 -3.70 -1.09 0.22 -5.01 121.20 117.33 1ihf s ILE 45 Ca 0.07 -1.76 -0.34 0.00 -2.23 0.00 0.00 60.65 56.39 1ihf s ILE 45 Cb -0.16 -3.44 -0.13 0.00 -1.58 0.00 0.00 42.46 37.15 1ihf s ILE 45 CO -0.27 -0.62 1.76 0.54 -1.23 0.00 0.00 174.94 175.12 1ihf n ARG 46 N 4.76 2.17 0.00 2.79 5.12 -1.26 -0.60 116.66 129.64 1ihf n ARG 46 Ca -0.07 0.79 0.00 0.00 -1.93 0.00 0.00 57.85 56.64 1ihf n ARG 46 Cb 0.42 -2.60 0.00 0.00 -1.16 0.00 0.00 32.46 29.11 1ihf n ARG 46 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11 1ihf n GLY 47 N 4.00 0.87 1.02 -0.13 0.00 -1.26 -4.81 105.19 104.88 1ihf n GLY 47 Ca 0.20 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.22 1ihf n GLY 47 CO 0.00 0.00 0.00 0.33 0.00 0.00 0.00 173.32 173.65 1ihf n PHE 48 N -2.00 -0.00 -1.24 1.61 7.35 -0.30 -3.07 117.46 119.81 1ihf n PHE 48 Ca 0.00 0.00 0.00 0.00 -0.76 0.00 0.00 57.45 56.69 1ihf n PHE 48 Cb 0.00 0.00 0.00 0.00 0.35 0.00 0.00 39.48 39.83 1ihf n PHE 48 CO 0.00 0.00 0.00 0.41 -0.76 0.00 0.00 176.76 176.41 1ihf n GLY 49 N 3.15 -0.59 3.12 7.13 0.00 0.23 -0.78 105.19 117.45 1ihf n GLY 49 Ca 0.00 -1.58 -0.16 0.00 0.00 0.00 0.00 46.02 44.28 1ihf n GLY 49 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1ihf s SER 50 N -2.35 1.31 -0.15 1.61 1.04 -0.35 -0.61 113.70 114.19 1ihf s SER 50 Ca 0.00 -0.57 0.01 0.00 0.48 0.00 0.00 55.95 55.87 1ihf s SER 50 Cb 0.00 -0.02 0.01 0.00 0.10 0.00 0.00 66.02 66.11 1ihf s SER 50 CO 0.00 -0.12 -0.18 -0.36 0.98 0.00 0.00 173.24 173.56 1ihf s PHE 51 N -1.27 2.74 0.45 5.02 0.40 0.34 -0.82 117.98 124.85 1ihf s PHE 51 Ca -0.05 -1.22 0.03 0.00 -0.60 0.00 0.00 56.93 55.08 1ihf s PHE 51 Cb -0.10 -1.87 -0.02 0.00 0.51 0.00 0.00 43.02 41.55 1ihf s PHE 51 CO 0.01 -0.57 0.09 -1.54 0.70 0.00 0.00 175.22 173.91 1ihf s SER 52 N 0.89 3.33 -0.10 1.36 1.04 0.04 -1.14 113.70 119.13 1ihf s SER 52 Ca -0.04 -1.69 0.02 0.00 0.48 0.00 0.00 55.95 54.72 1ihf s SER 52 Cb -0.15 0.56 -0.01 0.00 0.10 0.00 0.00 66.02 66.52 1ihf s SER 52 CO -0.02 -0.93 -0.18 -0.76 0.98 0.00 0.00 173.24 172.33 1ihf s LEU 53 N -3.72 2.47 -0.07 2.42 1.43 -1.26 -0.47 118.68 119.48 1ihf s LEU 53 Ca 0.16 -0.39 0.02 0.00 -1.03 0.00 0.00 54.13 52.89 1ihf s LEU 53 Cb 0.02 -1.52 -0.02 0.00 0.03 0.00 0.00 46.19 44.69 1ihf s LEU 53 CO 0.10 0.21 -0.12 -1.00 0.23 0.00 0.00 176.35 175.77 1ihf s HIS 54 N 0.08 2.79 0.20 0.29 3.76 0.43 -4.93 115.29 117.91 1ihf s HIS 54 Ca -0.08 -0.21 -0.20 0.00 -0.15 0.00 0.00 55.06 54.43 1ihf s HIS 54 Cb -0.15 -1.70 -0.08 0.00 1.11 0.00 0.00 32.58 31.76 1ihf s HIS 54 CO 0.05 0.14 0.70 -0.47 -0.85 0.00 0.00 174.74 174.32 1ihf s TYR 55 N -0.51 3.70 -0.16 1.40 5.04 -1.26 -0.59 117.35 124.97 1ihf s TYR 55 Ca 0.07 1.39 0.00 0.00 -2.44 0.00 0.00 57.07 56.09 1ihf s TYR 55 Cb -0.12 -2.61 0.03 0.00 0.35 0.00 0.00 41.96 39.61 1ihf s TYR 55 CO 0.02 0.39 -0.11 1.03 -1.34 0.00 0.00 175.55 175.54 1ihf s ARG 56 N -1.78 1.99 0.64 4.97 1.81 0.35 -4.95 118.95 121.98 1ihf s ARG 56 Ca 0.40 -0.58 -0.17 0.00 -1.72 0.00 0.00 55.73 53.66 1ihf s ARG 56 Cb -0.18 -2.09 -0.01 0.00 -0.45 0.00 0.00 34.95 32.22 1ihf s ARG 56 CO 0.21 -0.32 1.18 0.00 -0.68 0.00 0.00 175.30 175.70 1ihf s ALA 57 N 1.52 2.42 0.56 2.13 0.00 -1.26 -0.85 121.76 126.27 1ihf s ALA 57 Ca 0.03 0.87 -0.20 0.00 0.00 0.00 0.00 51.96 52.65 1ihf s ALA 57 Cb -0.14 -3.42 -0.04 0.00 0.00 0.00 0.00 23.12 19.51 1ihf s ALA 57 CO -0.09 -1.36 1.27 -1.25 0.00 0.00 0.00 175.76 174.32 1ihf s PRO 58 N -3.64 3.11 0.19 0.00 0.04 -1.26 -4.59 135.00 128.84 1ihf s PRO 58 Ca 0.74 1.99 -0.22 0.00 0.04 0.00 0.00 61.00 63.56 1ihf s PRO 58 Cb -0.28 -2.11 0.05 0.00 0.04 0.00 0.00 34.50 32.20 1ihf s PRO 58 CO 0.38 -1.14 0.61 -0.98 0.04 0.00 0.00 177.00 175.90 1ihf s ARG 59 N -3.08 1.40 -0.62 4.56 1.70 -0.79 -4.91 118.95 117.20 1ihf s ARG 59 Ca 0.74 -0.65 -0.20 0.00 -0.47 0.00 0.00 55.73 55.16 1ihf s ARG 59 Cb -0.35 0.58 0.10 0.00 -0.57 0.00 0.00 34.95 34.71 1ihf s ARG 59 CO 0.39 -0.62 0.77 0.99 -1.08 0.00 0.00 175.30 175.76 1ihf s THR 60 N -3.81 4.73 0.19 4.99 2.01 -1.26 -0.62 115.64 121.88 1ihf s THR 60 Ca 0.04 -0.92 -0.00 0.00 0.31 0.00 0.00 61.69 61.12 1ihf s THR 60 Cb -0.02 -4.54 0.04 0.00 0.01 0.00 0.00 72.50 67.99 1ihf s THR 60 CO -0.07 -1.21 0.27 0.61 -0.69 0.00 0.00 174.62 173.53 1ihf n GLY 61 N 5.27 0.69 3.14 4.40 0.00 0.21 -4.86 105.19 114.05 1ihf n GLY 61 Ca -0.07 -1.97 -0.16 0.00 0.00 0.00 0.00 46.02 43.83 1ihf n GLY 61 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1ihf s ARG 62 N -3.12 0.73 -0.40 1.61 1.81 -1.26 -0.29 118.95 118.03 1ihf s ARG 62 Ca 0.18 -0.95 -0.25 0.00 -1.72 0.00 0.00 55.73 52.99 1ihf s ARG 62 Cb -0.01 -0.58 0.02 0.00 -0.45 0.00 0.00 34.95 33.93 1ihf s ARG 62 CO 0.12 0.11 0.90 1.21 -0.68 0.00 0.00 175.30 176.96 1ihf s ASN 63 N -1.88 6.58 0.63 0.23 3.84 -0.07 -4.89 114.94 119.37 1ihf s ASN 63 Ca -0.02 0.35 0.34 0.00 0.21 0.00 0.00 52.86 53.73 1ihf s ASN 63 Cb -0.08 -2.44 1.90 0.00 -0.55 0.00 0.00 41.25 40.07 1ihf s ASN 63 CO 0.01 -0.91 2.17 1.55 -2.79 0.00 0.00 177.10 177.13 1ihf h PRO 64 N 8.72 0.00 0.13 0.43 0.13 -1.94 0.17 132.00 139.63 1ihf h PRO 64 Ca -0.24 0.00 -0.32 0.00 -0.87 0.00 0.00 66.00 64.57 1ihf h PRO 64 Cb 1.08 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.20 1ihf h PRO 64 CO 0.99 0.00 -1.63 -0.22 -0.23 0.00 0.00 178.00 176.90 1ihf h LYS 65 N 0.00 0.26 0.00 0.86 3.64 -1.97 -3.40 116.57 115.96 1ihf h LYS 65 Ca 0.04 -0.45 -0.22 0.00 -1.27 0.00 0.00 60.65 58.75 1ihf h LYS 65 Cb 0.32 0.17 -0.04 0.00 -0.41 0.00 0.00 32.23 32.27 1ihf h LYS 65 CO -0.00 1.12 -2.02 0.25 -2.27 0.00 0.00 179.45 176.54 1ihf n THR 66 N -3.46 0.81 0.00 1.00 -2.24 -1.14 -5.01 114.28 104.25 1ihf n THR 66 Ca -0.20 -0.61 0.00 0.00 -2.27 0.00 0.00 64.05 60.98 1ihf n THR 66 Cb 1.05 -0.40 0.00 0.00 -2.10 0.00 0.00 70.33 68.88 1ihf n THR 66 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1ihf n GLY 67 N 1.88 2.06 3.75 3.38 0.00 0.58 -5.03 105.19 111.82 1ihf n GLY 67 Ca -0.20 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.43 1ihf n GLY 67 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1ihf n ASP 68 N 0.00 2.89 -4.80 1.61 8.00 -1.26 -4.60 116.55 118.39 1ihf n ASP 68 Ca 0.00 1.02 -0.33 0.00 0.71 0.00 0.00 54.79 56.20 1ihf n ASP 68 Cb 0.00 -1.59 0.03 0.00 -0.02 0.00 0.00 41.12 39.54 1ihf n ASP 68 CO 0.00 0.00 0.00 -0.54 -0.39 0.00 0.00 177.20 176.27 1ihf s LYS 69 N -2.75 3.13 -0.08 -1.24 1.02 -1.26 -0.89 119.74 117.66 1ihf s LYS 69 Ca 0.68 1.22 -0.05 0.00 0.02 0.00 0.00 55.97 57.84 1ihf s LYS 69 Cb -0.43 -2.01 0.04 0.00 -0.52 0.00 0.00 37.83 34.91 1ihf s LYS 69 CO 0.52 -0.97 0.19 0.54 -0.92 0.00 0.00 175.35 174.71 1ihf s VAL 70 N -2.51 -0.03 -0.35 3.17 0.11 0.60 -4.81 120.40 116.59 1ihf s VAL 70 Ca 0.64 0.12 -0.25 0.00 -2.93 0.00 0.00 61.98 59.55 1ihf s VAL 70 Cb -0.17 -0.30 0.01 0.00 -1.53 0.00 0.00 36.38 34.39 1ihf s VAL 70 CO 0.40 0.05 0.89 -1.61 -3.33 0.00 0.00 175.10 171.51 1ihf s GLU 71 N 0.90 3.89 -0.18 1.54 0.41 -1.26 -0.62 118.70 123.38 1ihf s GLU 71 Ca -0.07 0.61 -0.07 0.00 -0.41 0.00 0.00 54.97 55.03 1ihf s GLU 71 Cb -0.08 -3.78 -0.04 0.00 -1.78 0.00 0.00 34.13 28.45 1ihf s GLU 71 CO -0.05 -0.86 0.06 -0.51 -0.49 0.00 0.00 175.26 173.40 1ihf s LEU 72 N 3.32 3.79 0.62 1.80 1.43 0.21 -4.97 118.68 124.88 1ihf s LEU 72 Ca 0.37 0.07 -0.15 0.00 -1.03 0.00 0.00 54.13 53.39 1ihf s LEU 72 Cb -0.13 -1.96 -0.02 0.00 0.03 0.00 0.00 46.19 44.11 1ihf s LEU 72 CO 0.16 0.17 1.08 -1.61 0.23 0.00 0.00 176.35 176.39 1ihf s GLU 73 N 0.37 3.11 0.70 1.70 0.41 -1.26 -1.89 118.70 121.83 1ihf s GLU 73 Ca 0.03 1.29 -0.15 0.00 -0.41 0.00 0.00 54.97 55.73 1ihf s GLU 73 Cb -0.12 -2.00 0.02 0.00 -1.78 0.00 0.00 34.13 30.25 1ihf s GLU 73 CO 0.00 -0.99 1.15 0.20 -0.49 0.00 0.00 175.26 175.13 1ihf s GLY 74 N -2.69 2.21 0.27 -1.39 0.00 -1.26 -4.52 107.32 99.94 1ihf s GLY 74 Ca 0.65 0.68 -0.17 0.00 0.00 0.00 0.00 44.72 45.87 1ihf s GLY 74 CO 0.39 1.05 0.87 0.58 0.00 0.00 0.00 173.10 175.99 1ihf n LYS 75 N -2.62 0.85 -5.07 2.90 2.85 -0.03 -4.89 118.16 112.14 1ihf n LYS 75 Ca 0.12 -1.76 -0.31 0.00 -1.05 0.00 0.00 58.31 55.30 1ihf n LYS 75 Cb 0.51 2.28 -0.15 0.00 -0.65 0.00 0.00 35.03 37.02 1ihf n LYS 75 CO 0.00 0.00 0.00 0.71 -0.05 0.00 0.00 177.40 178.06 1ihf s TYR 76 N -2.38 2.47 0.04 5.58 2.02 -1.26 -0.49 117.35 123.33 1ihf s TYR 76 Ca 0.19 -0.33 0.06 0.00 -0.37 0.00 0.00 57.07 56.61 1ihf s TYR 76 Cb -0.04 -1.53 -0.02 0.00 -0.40 0.00 0.00 41.96 39.97 1ihf s TYR 76 CO 0.08 0.08 -0.17 0.14 -1.57 0.00 0.00 175.55 174.11 1ihf s VAL 77 N -0.70 1.33 0.36 0.71 -7.23 0.24 -4.93 120.40 110.18 1ihf s VAL 77 Ca 0.11 -1.09 -0.25 0.00 -1.81 0.00 0.00 61.98 58.94 1ihf s VAL 77 Cb -0.10 -1.18 -0.09 0.00 0.56 0.00 0.00 36.38 35.56 1ihf s VAL 77 CO 0.00 0.07 1.06 -2.84 -0.31 0.00 0.00 175.10 173.08 1ihf s PRO 78 N -1.18 4.30 -0.04 4.82 0.02 -1.26 -0.43 135.00 141.24 1ihf s PRO 78 Ca 0.04 1.58 -0.00 0.00 0.02 0.00 0.00 61.00 62.63 1ihf s PRO 78 Cb -0.08 -2.72 0.03 0.00 0.02 0.00 0.00 34.50 31.74 1ihf s PRO 78 CO 0.02 -0.03 0.00 -1.58 -0.33 0.00 0.00 177.00 175.07 1ihf s HIS 79 N -1.53 0.39 -0.12 6.54 2.46 0.38 -4.86 115.29 118.56 1ihf s HIS 79 Ca 0.54 -0.02 -0.06 0.00 0.47 0.00 0.00 55.06 55.99 1ihf s HIS 79 Cb -0.24 -0.51 -0.04 0.00 -0.13 0.00 0.00 32.58 31.66 1ihf s HIS 79 CO 0.31 -0.17 0.09 0.12 -2.47 0.00 0.00 174.74 172.61 1ihf s PHE 80 N 1.26 3.41 -0.25 3.88 5.36 -1.26 -0.78 117.98 129.60 1ihf s PHE 80 Ca -0.06 0.36 0.00 0.00 -0.96 0.00 0.00 56.93 56.27 1ihf s PHE 80 Cb -0.13 -1.92 0.07 0.00 -0.34 0.00 0.00 43.02 40.69 1ihf s PHE 80 CO -0.02 0.56 -0.01 0.21 -1.46 0.00 0.00 175.22 174.50 1ihf s LYS 81 N -0.73 1.34 0.25 10.12 2.20 0.00 -4.99 119.74 127.92 1ihf s LYS 81 Ca 0.13 -1.00 -0.31 0.00 -0.36 0.00 0.00 55.97 54.42 1ihf s LYS 81 Cb -0.12 -2.49 -0.12 0.00 -1.51 0.00 0.00 37.83 33.59 1ihf s LYS 81 CO 0.03 -0.69 1.60 -2.30 -0.36 0.00 0.00 175.35 173.63 1ihf n PRO 82 N 4.71 2.57 -1.98 4.03 -0.02 -1.26 -1.21 135.00 141.84 1ihf n PRO 82 Ca -0.09 0.92 -0.29 0.00 -2.02 0.00 0.00 63.50 62.02 1ihf n PRO 82 Cb 0.44 -2.70 0.06 0.00 -0.02 0.00 0.00 33.50 31.28 1ihf n PRO 82 CO 0.00 0.00 0.00 0.20 1.98 0.00 0.00 175.50 177.68 1ihf s GLY 83 N 0.69 1.62 0.17 -1.23 0.00 0.04 -4.75 107.32 103.86 1ihf s GLY 83 Ca 0.69 -0.53 -0.23 0.00 0.00 0.00 0.00 44.72 44.64 1ihf s GLY 83 CO 0.43 -0.13 1.58 1.70 0.00 0.00 0.00 173.10 176.68 1ihf h LYS 84 N -0.73 -0.21 -0.41 2.90 3.64 -1.89 0.98 116.57 120.85 1ihf h LYS 84 Ca -0.45 0.01 0.05 0.00 -1.27 0.00 0.00 60.65 58.99 1ihf h LYS 84 Cb 1.28 0.05 -0.04 0.00 -0.41 0.00 0.00 32.23 33.11 1ihf h LYS 84 CO 0.64 -0.14 0.16 1.49 -2.27 0.00 0.00 179.45 179.33 1ihf h GLU 85 N -0.22 0.32 -0.50 1.90 4.81 -1.95 -0.25 114.58 118.70 1ihf h GLU 85 Ca 0.19 -0.02 -0.03 0.00 -0.13 0.00 0.00 59.36 59.37 1ihf h GLU 85 Cb 0.56 -0.07 -0.02 0.00 0.63 0.00 0.00 28.75 29.84 1ihf h GLU 85 CO -0.64 0.21 0.20 1.25 -0.73 0.00 0.00 179.01 179.30 1ihf h LEU 86 N 0.33 0.69 0.26 1.64 5.85 -1.24 -0.23 115.31 122.63 1ihf h LEU 86 Ca 0.18 -0.17 -0.00 0.00 0.84 0.00 0.00 57.88 58.73 1ihf h LEU 86 Cb 0.15 -0.18 -0.01 0.00 0.37 0.00 0.00 40.66 40.99 1ihf h LEU 86 CO -0.17 0.67 -0.20 0.03 -0.34 0.00 0.00 178.44 178.43 1ihf h ARG 87 N 0.67 -0.46 -0.28 1.25 3.08 -0.35 -0.51 114.38 117.78 1ihf h ARG 87 Ca 0.17 0.03 0.03 0.00 0.07 0.00 0.00 59.98 60.28 1ihf h ARG 87 Cb 0.20 0.10 -0.03 0.00 0.08 0.00 0.00 29.97 30.32 1ihf h ARG 87 CO -0.01 -0.30 0.09 -0.44 -1.07 0.00 0.00 179.97 178.23 1ihf h ASP 88 N -0.47 0.09 -0.08 7.04 3.32 -0.90 0.28 116.42 125.70 1ihf h ASP 88 Ca -0.02 0.03 -0.06 0.00 0.02 0.00 0.00 57.03 57.00 1ihf h ASP 88 Cb 0.42 0.02 -0.01 0.00 0.22 0.00 0.00 39.33 39.98 1ihf h ASP 88 CO -0.01 0.09 -0.12 0.03 -1.72 0.00 0.00 179.24 177.50 1ihf h ARG 89 N 0.21 0.40 -0.05 3.56 3.08 -0.92 -3.14 114.38 117.52 1ihf h ARG 89 Ca 0.12 -0.11 -0.09 0.00 0.07 0.00 0.00 59.98 59.97 1ihf h ARG 89 Cb 0.10 -0.05 0.00 0.00 0.08 0.00 0.00 29.97 30.10 1ihf h ARG 89 CO -0.13 0.53 -0.33 0.00 -1.07 0.00 0.00 179.97 178.97 1ihf h ALA 90 N 1.50 0.11 -1.86 0.04 0.00 -0.60 -3.43 119.26 115.02 1ihf h ALA 90 Ca 0.07 -0.46 -0.55 0.00 0.00 0.00 0.00 54.91 53.98 1ihf h ALA 90 Cb 0.45 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.24 1ihf h ALA 90 CO 0.03 0.18 1.54 1.21 0.00 0.00 0.00 179.25 182.21 1ihf s ASN 91 N -6.40 5.10 0.15 0.00 2.47 0.04 -4.82 114.94 111.48 1ihf s ASN 91 Ca -0.14 1.63 0.15 0.00 0.42 0.00 0.00 52.86 54.91 1ihf s ASN 91 Cb 0.03 -2.51 -0.07 0.00 -1.45 0.00 0.00 41.25 37.25 1ihf s ASN 91 CO 0.77 -2.28 1.12 0.16 -3.72 0.00 0.00 177.10 173.15 1ihf h ILE 92 N 7.34 0.82 -3.83 -5.21 3.07 -1.85 -3.46 117.51 114.38 1ihf h ILE 92 Ca -0.36 -2.31 -0.48 0.00 1.55 0.00 0.00 64.86 63.26 1ihf h ILE 92 Cb 1.25 2.31 -0.01 0.00 -0.27 0.00 0.00 36.82 40.11 1ihf h ILE 92 CO 1.02 0.47 0.18 -0.31 -1.05 0.00 0.00 178.15 178.46 1ihf s TYR 93 N -2.89 3.41 -1.52 0.16 4.12 -1.26 -5.23 117.35 114.13 1ihf s TYR 93 Ca 0.00 1.25 0.00 0.00 0.02 0.00 0.00 57.07 58.34 1ihf s TYR 93 Cb 0.08 -2.59 0.00 0.00 -1.52 0.00 0.00 41.96 37.94 1ihf s TYR 93 CO 0.79 -0.07 0.38 0.41 0.02 0.00 0.00 175.55 177.08