#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ijp h GLU 2 N 0.00 -0.54 0.00 3.17 5.08 -2.05 -2.35 114.58 117.88 1ijp h GLU 2 Ca 0.00 0.04 -0.00 0.00 -1.00 0.00 0.00 59.36 58.40 1ijp h GLU 2 Cb 0.00 0.12 -0.00 0.00 0.50 0.00 0.00 28.75 29.37 1ijp h GLU 2 CO 0.00 -0.26 -0.00 -0.97 -1.00 0.00 0.00 179.01 176.78 1ijp h ASN 3 N -1.04 0.00 0.25 1.42 -1.24 -2.05 -1.62 115.58 111.30 1ijp h ASN 3 Ca -0.06 0.00 -0.01 0.00 0.71 0.00 0.00 56.30 56.94 1ijp h ASN 3 Cb 0.54 0.00 0.00 0.00 0.73 0.00 0.00 38.32 39.59 1ijp h ASN 3 CO 0.09 0.00 -0.12 -0.07 -1.29 0.00 0.00 177.43 176.05 1ijp h LEU 4 N 0.00 -0.28 -1.03 0.34 3.38 -2.00 -2.07 115.31 113.65 1ijp h LEU 4 Ca -0.00 -0.20 0.04 0.00 0.09 0.00 0.00 57.88 57.80 1ijp h LEU 4 Cb 0.01 0.07 -0.06 0.00 0.09 0.00 0.00 40.66 40.78 1ijp h LEU 4 CO 0.00 0.07 0.65 -1.13 0.09 0.00 0.00 178.44 178.12 1ijp h ASN 5 N -0.67 1.08 -0.60 -0.43 -1.24 -1.26 -1.07 115.58 111.39 1ijp h ASN 5 Ca -0.03 -0.01 -0.06 0.00 0.71 0.00 0.00 56.30 56.90 1ijp h ASN 5 Cb 0.47 -0.25 -0.02 0.00 0.73 0.00 0.00 38.32 39.25 1ijp h ASN 5 CO 0.06 0.74 0.13 0.24 -1.29 0.00 0.00 177.43 177.31 1ijp h MET 6 N 1.26 0.97 -0.71 6.67 2.86 -1.40 -1.86 114.93 122.72 1ijp h MET 6 Ca 0.39 -0.24 -0.02 0.00 -2.06 0.00 0.00 59.70 57.77 1ijp h MET 6 Cb -0.00 -0.12 -0.03 0.00 0.06 0.00 0.00 31.60 31.50 1ijp h MET 6 CO -0.12 0.90 0.37 0.22 1.06 0.00 0.00 176.91 179.33 1ijp h ASP 7 N 0.88 0.91 -0.52 1.22 3.58 -1.27 -2.24 116.42 118.98 1ijp h ASP 7 Ca 0.19 -0.12 0.00 0.00 0.42 0.00 0.00 57.03 57.52 1ijp h ASP 7 Cb 0.37 -0.23 -0.03 0.00 1.72 0.00 0.00 39.33 41.17 1ijp h ASP 7 CO 0.01 0.77 0.33 -0.07 -2.88 0.00 0.00 179.24 177.40 1ijp h LEU 8 N 0.99 0.60 0.35 2.28 3.38 -1.13 -0.90 115.31 120.88 1ijp h LEU 8 Ca 0.25 -0.03 -0.02 0.00 0.09 0.00 0.00 57.88 58.17 1ijp h LEU 8 Cb 0.08 -0.15 0.00 0.00 0.09 0.00 0.00 40.66 40.68 1ijp h LEU 8 CO -0.04 0.45 -0.17 0.25 0.09 0.00 0.00 178.44 179.03 1ijp h LEU 9 N 0.70 -0.40 -0.56 1.67 5.85 -1.36 -2.69 115.31 118.52 1ijp h LEU 9 Ca 0.19 -0.11 0.05 0.00 0.84 0.00 0.00 57.88 58.84 1ijp h LEU 9 Cb -0.06 0.10 -0.07 0.00 0.37 0.00 0.00 40.66 41.01 1ijp h LEU 9 CO -0.04 -0.11 -0.33 0.00 -0.34 0.00 0.00 178.44 177.63 1ijp n TYR 10 N -5.20 -0.25 0.03 1.25 9.36 -0.85 -1.29 117.16 120.22 1ijp n TYR 10 Ca -0.10 0.70 -0.13 0.00 3.32 0.00 0.00 57.90 61.69 1ijp n TYR 10 Cb 0.26 -0.52 -0.08 0.00 -0.63 0.00 0.00 39.34 38.37 1ijp n TYR 10 CO 0.00 0.00 0.00 0.52 0.22 0.00 0.00 176.86 177.60 1ijp h MET 11 N 0.00 -0.04 -0.85 2.98 2.86 -1.20 -2.17 114.93 116.51 1ijp h MET 11 Ca 0.09 0.00 0.15 0.00 -2.06 0.00 0.00 59.70 57.88 1ijp h MET 11 Cb 0.23 0.01 -0.06 0.00 0.06 0.00 0.00 31.60 31.83 1ijp h MET 11 CO -0.53 0.19 0.55 0.00 1.06 0.00 0.00 176.91 178.19 1ijp h ALA 12 N 0.68 1.94 0.37 6.32 0.00 -1.53 -0.68 119.26 126.36 1ijp h ALA 12 Ca -0.00 0.01 -0.02 0.00 0.00 0.00 0.00 54.91 54.90 1ijp h ALA 12 Cb 0.25 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 17.95 1ijp h ALA 12 CO 0.01 -0.17 -0.18 0.00 0.00 0.00 0.00 179.25 178.91 1ijp h ALA 13 N 1.61 -0.86 -0.98 0.00 0.00 -0.96 -0.94 119.26 117.14 1ijp h ALA 13 Ca 0.43 -0.11 0.23 0.00 0.00 0.00 0.00 54.91 55.46 1ijp h ALA 13 Cb 0.79 0.19 -0.08 0.00 0.00 0.00 0.00 17.79 18.69 1ijp h ALA 13 CO -0.18 -0.82 0.64 0.00 0.00 0.00 0.00 179.25 178.89 1ijp h ALA 14 N -1.63 2.21 0.28 0.00 0.00 -1.45 0.23 119.26 118.90 1ijp h ALA 14 Ca -0.05 0.04 -0.01 0.00 0.00 0.00 0.00 54.91 54.88 1ijp h ALA 14 Cb 0.38 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.17 1ijp h ALA 14 CO 0.08 -0.55 -0.13 0.28 0.00 0.00 0.00 179.25 178.93 1ijp h VAL 15 N 0.42 0.76 -0.33 0.00 2.07 -1.20 -1.78 116.25 116.19 1ijp h VAL 15 Ca 0.53 -0.23 0.10 0.00 0.82 0.00 0.00 66.70 67.91 1ijp h VAL 15 Cb 1.32 0.89 -0.01 0.00 -1.52 0.00 0.00 31.29 31.97 1ijp h VAL 15 CO -0.23 0.05 0.26 -0.03 0.02 0.00 0.00 177.57 177.64 1ijp h MET 16 N -0.49 0.00 0.00 1.57 -1.53 -0.64 -2.65 114.93 111.19 1ijp h MET 16 Ca -0.04 0.00 0.00 0.00 -3.44 0.00 0.00 59.70 56.22 1ijp h MET 16 Cb 0.37 0.00 0.00 0.00 -0.55 0.00 0.00 31.60 31.42 1ijp h MET 16 CO 0.06 0.00 -0.28 -1.33 0.14 0.00 0.00 176.91 175.50 1ijp n MET 17 N -4.21 0.22 0.09 0.39 2.00 0.76 -3.50 117.12 112.87 1ijp n MET 17 Ca 0.05 0.12 -0.12 0.00 0.00 0.00 0.00 57.70 57.75 1ijp n MET 17 Cb 0.43 -1.69 -0.12 0.00 0.00 0.00 0.00 33.22 31.84 1ijp n MET 17 CO 0.00 0.00 0.00 0.78 0.00 0.00 0.00 175.97 176.75 1ijp h GLY 18 N 4.62 0.19 -0.96 3.03 0.00 -1.11 -3.40 103.07 105.43 1ijp h GLY 18 Ca 0.00 -0.46 0.29 0.00 0.00 0.00 0.00 47.33 47.17 1ijp h GLY 18 CO 0.00 0.40 0.11 -0.10 0.00 0.00 0.00 176.54 176.95 1ijp n LEU 19 N -3.48 -0.03 -0.45 3.11 7.94 -1.02 -2.00 117.00 121.07 1ijp n LEU 19 Ca -0.05 1.63 0.38 0.00 -1.11 0.00 0.00 56.01 56.86 1ijp n LEU 19 Cb 0.97 -0.63 0.69 0.00 0.53 0.00 0.00 43.42 44.98 1ijp n LEU 19 CO 0.51 -1.68 1.31 1.55 -1.11 0.00 0.00 177.39 177.97 1ijp h PRO 20 N 0.00 0.09 -0.35 1.96 0.13 -1.78 -0.17 132.00 131.88 1ijp h PRO 20 Ca 0.63 -0.01 0.09 0.00 -0.87 0.00 0.00 66.00 65.84 1ijp h PRO 20 Cb 1.38 -0.02 -0.02 0.00 0.13 0.00 0.00 31.00 32.48 1ijp h PRO 20 CO -0.88 0.06 0.25 0.00 -0.23 0.00 0.00 178.00 177.21 1ijp h ALA 21 N 1.42 2.23 0.00 -0.56 0.00 -1.71 -2.04 119.26 118.60 1ijp h ALA 21 Ca 0.74 -0.01 -0.05 0.00 0.00 0.00 0.00 54.91 55.59 1ijp h ALA 21 Cb 2.57 -0.00 -0.01 0.00 0.00 0.00 0.00 17.79 20.35 1ijp h ALA 21 CO -0.20 -0.32 -0.59 0.82 0.00 0.00 0.00 179.25 178.97 1ijp h ILE 22 N 0.08 0.26 0.59 0.00 1.08 -1.58 -3.41 117.51 114.53 1ijp h ILE 22 Ca 0.17 -1.30 -0.03 0.00 -0.39 0.00 0.00 64.86 63.31 1ijp h ILE 22 Cb 0.55 0.59 0.01 0.00 -3.07 0.00 0.00 36.82 34.89 1ijp h ILE 22 CO -0.01 0.09 -0.28 1.23 -0.69 0.00 0.00 178.15 178.48 1ijp h GLY 23 N -1.00 -0.83 2.00 5.37 0.00 -0.99 -2.31 103.07 105.32 1ijp h GLY 23 Ca -0.07 0.31 -0.05 0.00 0.00 0.00 0.00 47.33 47.51 1ijp h GLY 23 CO -0.04 -0.30 -0.23 0.00 0.00 0.00 0.00 176.54 175.96 1ijp h ALA 24 N -1.51 0.99 -0.08 3.60 0.00 -1.55 -1.57 119.26 119.13 1ijp h ALA 24 Ca -0.08 -0.21 -0.02 0.00 0.00 0.00 0.00 54.91 54.60 1ijp h ALA 24 Cb 0.61 -0.04 -0.00 0.00 0.00 0.00 0.00 17.79 18.36 1ijp h ALA 24 CO 0.13 0.29 -0.02 0.00 0.00 0.00 0.00 179.25 179.65 1ijp h ALA 25 N 1.77 0.12 -0.37 0.00 0.00 -1.55 -2.17 119.26 117.06 1ijp h ALA 25 Ca -0.00 -0.22 0.08 0.00 0.00 0.00 0.00 54.91 54.77 1ijp h ALA 25 Cb 0.80 -0.03 -0.02 0.00 0.00 0.00 0.00 17.79 18.55 1ijp h ALA 25 CO 0.03 -0.15 0.26 0.82 0.00 0.00 0.00 179.25 180.21 1ijp h ILE 26 N -0.17 0.88 0.13 0.00 1.08 -1.47 -2.50 117.51 115.45 1ijp h ILE 26 Ca 0.02 -0.04 0.00 0.00 -0.39 0.00 0.00 64.86 64.45 1ijp h ILE 26 Cb 0.44 0.74 -0.02 0.00 -3.07 0.00 0.00 36.82 34.91 1ijp h ILE 26 CO 0.01 0.02 -0.26 1.23 -0.69 0.00 0.00 178.15 178.47 1ijp h GLY 27 N 0.13 -1.12 0.00 5.37 0.00 -1.03 -2.11 103.07 104.32 1ijp h GLY 27 Ca 0.17 0.53 0.00 0.00 0.00 0.00 0.00 47.33 48.03 1ijp h GLY 27 CO -0.02 -0.35 0.00 1.39 0.00 0.00 0.00 176.54 177.56 1ijp n ILE 28 N -3.91 0.00 0.31 2.60 2.08 -0.84 -1.95 119.36 117.66 1ijp n ILE 28 Ca -0.05 1.31 -0.17 0.00 0.56 0.00 0.00 62.75 64.40 1ijp n ILE 28 Cb 0.21 -2.00 -0.08 0.00 -0.75 0.00 0.00 39.64 37.01 1ijp n ILE 28 CO 0.00 0.00 0.00 1.23 0.56 0.00 0.00 176.55 178.34 1ijp h GLY 29 N 0.00 -0.84 0.35 7.39 0.00 -1.55 0.73 103.07 109.15 1ijp h GLY 29 Ca 0.00 0.33 -0.13 0.00 0.00 0.00 0.00 47.33 47.54 1ijp h GLY 29 CO 0.00 -0.31 -0.59 -2.22 0.00 0.00 0.00 176.54 173.42 1ijp h ILE 30 N -0.80 1.53 -0.01 2.60 1.08 -1.58 -1.97 117.51 118.37 1ijp h ILE 30 Ca -0.07 -2.42 -0.22 0.00 -0.39 0.00 0.00 64.86 61.75 1ijp h ILE 30 Cb 0.63 3.16 0.00 0.00 -3.07 0.00 0.00 36.82 37.55 1ijp h ILE 30 CO 0.09 0.65 -0.91 -0.07 -0.69 0.00 0.00 178.15 177.22 1ijp h LEU 31 N -0.66 0.53 -0.73 1.44 3.38 -0.96 -1.45 115.31 116.87 1ijp h LEU 31 Ca -0.12 -0.41 -0.14 0.00 0.09 0.00 0.00 57.88 57.30 1ijp h LEU 31 Cb 1.38 -0.16 -0.01 0.00 0.09 0.00 0.00 40.66 41.96 1ijp h LEU 31 CO 0.06 1.21 -0.55 1.23 0.09 0.00 0.00 178.44 180.48 1ijp h GLY 32 N 1.24 0.28 0.74 0.83 0.00 -0.17 -1.88 103.07 104.10 1ijp h GLY 32 Ca -0.07 -0.32 0.01 0.00 0.00 0.00 0.00 47.33 46.95 1ijp h GLY 32 CO 0.16 0.28 -0.20 -1.33 0.00 0.00 0.00 176.54 175.46 1ijp h GLY 33 N 1.39 -0.41 0.30 4.60 0.00 -1.37 -1.68 103.07 105.91 1ijp h GLY 33 Ca 0.00 0.23 0.12 0.00 0.00 0.00 0.00 47.33 47.68 1ijp h GLY 33 CO 0.09 -0.19 0.37 0.50 0.00 0.00 0.00 176.54 177.31 1ijp h LYS 34 N -0.41 0.56 -0.63 4.80 1.57 -1.35 -2.42 116.57 118.69 1ijp h LYS 34 Ca 0.01 -0.03 0.04 0.00 -1.87 0.00 0.00 60.65 58.80 1ijp h LYS 34 Cb 0.40 -0.13 -0.05 0.00 0.08 0.00 0.00 32.23 32.54 1ijp h LYS 34 CO -0.06 0.37 0.36 0.35 -0.57 0.00 0.00 179.45 179.90 1ijp h PHE 35 N 0.58 0.67 -0.51 -1.35 3.04 -1.27 -2.56 116.94 115.54 1ijp h PHE 35 Ca 0.41 0.02 -0.10 0.00 3.98 0.00 0.00 57.97 62.28 1ijp h PHE 35 Cb 0.53 -0.21 -0.02 0.00 2.56 0.00 0.00 35.95 38.82 1ijp h PHE 35 CO -0.12 0.35 -0.08 1.25 -2.02 0.00 0.00 178.31 177.69 1ijp h LEU 36 N 0.69 0.91 -1.03 0.59 7.12 -1.16 -0.65 115.31 121.77 1ijp h LEU 36 Ca 0.27 -0.28 0.16 0.00 0.13 0.00 0.00 57.88 58.16 1ijp h LEU 36 Cb 0.11 -0.25 -0.09 0.00 -0.53 0.00 0.00 40.66 39.90 1ijp h LEU 36 CO -0.14 1.01 0.62 -0.08 -0.13 0.00 0.00 178.44 179.72 1ijp h GLU 37 N 0.83 0.84 -0.29 1.25 4.22 -1.35 -0.80 114.58 119.28 1ijp h GLU 37 Ca 0.14 -0.05 -0.07 0.00 0.08 0.00 0.00 59.36 59.46 1ijp h GLU 37 Cb 0.60 -0.19 -0.02 0.00 0.50 0.00 0.00 28.75 29.65 1ijp h GLU 37 CO 0.04 0.55 -0.12 0.78 -2.18 0.00 0.00 179.01 178.09 1ijp h GLY 38 N 0.86 0.53 1.83 1.92 0.00 -1.22 -3.34 103.07 103.65 1ijp h GLY 38 Ca 0.53 -0.36 -0.14 0.00 0.00 0.00 0.00 47.33 47.36 1ijp h GLY 38 CO -0.31 0.33 -0.62 0.00 0.00 0.00 0.00 176.54 175.94 1ijp h ALA 39 N 1.43 0.87 -0.48 3.60 0.00 0.01 -1.74 119.26 122.94 1ijp h ALA 39 Ca 0.09 -0.56 0.12 0.00 0.00 0.00 0.00 54.91 54.56 1ijp h ALA 39 Cb 0.48 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 18.16 1ijp h ALA 39 CO 0.03 0.75 0.34 0.00 0.00 0.00 0.00 179.25 180.37 1ijp h ALA 40 N 1.23 2.29 0.00 0.00 0.00 -1.31 -3.19 119.26 118.28 1ijp h ALA 40 Ca -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.89 1ijp h ALA 40 Cb 1.12 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.91 1ijp h ALA 40 CO 0.09 -0.42 -0.19 -0.09 0.00 0.00 0.00 179.25 178.64 1ijp h ARG 41 N 0.12 0.00 -2.94 0.00 1.12 -1.63 -3.48 114.38 107.58 1ijp h ARG 41 Ca 0.23 0.00 -0.34 0.00 -1.11 0.00 0.00 59.98 58.76 1ijp h ARG 41 Cb 0.74 0.00 -0.37 0.00 -0.01 0.00 0.00 29.97 30.33 1ijp h ARG 41 CO -0.03 0.00 -0.67 -0.65 -3.11 0.00 0.00 179.97 175.52 1ijp s GLN 42 N -1.70 0.08 0.00 0.20 -0.21 -0.67 -5.07 119.66 112.29 1ijp s GLN 42 Ca -0.06 0.31 0.23 0.00 0.02 0.00 0.00 55.36 55.86 1ijp s GLN 42 Cb 0.01 -0.90 1.30 0.00 1.00 0.00 0.00 33.01 34.42 1ijp s GLN 42 CO 0.08 -0.49 1.75 -0.35 -2.12 0.00 0.00 175.29 174.16 1ijp n PRO 43 N 5.31 0.58 -3.12 2.91 -0.04 -1.20 -3.14 135.00 136.30 1ijp n PRO 43 Ca -0.05 0.03 -0.23 0.00 -0.04 0.00 0.00 63.50 63.20 1ijp n PRO 43 Cb 0.50 -1.50 -0.04 0.00 -0.04 0.00 0.00 33.50 32.41 1ijp n PRO 43 CO 0.00 0.00 0.00 -0.25 -0.04 0.00 0.00 175.50 175.21 1ijp n ASP 44 N -1.10 2.52 -4.90 3.54 8.00 -1.26 -4.95 116.55 118.40 1ijp n ASP 44 Ca 0.15 -3.29 -0.28 0.00 0.71 0.00 0.00 54.79 52.08 1ijp n ASP 44 Cb 0.11 -0.61 0.02 0.00 -0.02 0.00 0.00 41.12 40.63 1ijp n ASP 44 CO 0.00 0.00 0.00 -0.76 -0.39 0.00 0.00 177.20 176.05 1ijp s LEU 45 N -2.69 3.26 0.00 0.64 1.43 -1.19 -5.00 118.68 115.13 1ijp s LEU 45 Ca 0.43 0.99 -0.25 0.00 -1.03 0.00 0.00 54.13 54.27 1ijp s LEU 45 Cb 0.28 -3.88 -0.14 0.00 0.03 0.00 0.00 46.19 42.47 1ijp s LEU 45 CO -0.10 -0.97 1.06 0.40 0.23 0.00 0.00 176.35 176.98 1ijp h ILE 46 N -0.21 0.18 -0.03 -0.59 1.08 -1.99 -2.45 117.51 113.50 1ijp h ILE 46 Ca -0.45 -0.42 0.01 0.00 -0.39 0.00 0.00 64.86 63.60 1ijp h ILE 46 Cb 1.23 0.25 -0.00 0.00 -3.07 0.00 0.00 36.82 35.23 1ijp h ILE 46 CO 0.62 0.03 0.26 1.55 -0.69 0.00 0.00 178.15 179.92 1ijp h PRO 47 N -1.12 0.00 0.29 2.37 0.13 -1.99 -1.92 132.00 129.76 1ijp h PRO 47 Ca -0.08 0.00 -0.01 0.00 -0.87 0.00 0.00 66.00 65.04 1ijp h PRO 47 Cb 0.63 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.77 1ijp h PRO 47 CO 0.13 0.00 -0.14 1.25 -0.23 0.00 0.00 178.00 179.01 1ijp h LEU 48 N 0.00 -0.34 -1.90 1.56 7.12 -1.88 -2.74 115.31 117.13 1ijp h LEU 48 Ca 0.01 -0.16 -0.02 0.00 0.13 0.00 0.00 57.88 57.85 1ijp h LEU 48 Cb 0.54 0.09 -0.00 0.00 -0.53 0.00 0.00 40.66 40.75 1ijp h LEU 48 CO -0.00 -0.01 -0.07 -0.07 -0.13 0.00 0.00 178.44 178.16 1ijp h LEU 49 N -0.69 0.00 0.56 2.25 3.38 -1.13 -0.68 115.31 119.00 1ijp h LEU 49 Ca -0.04 0.00 -0.02 0.00 0.09 0.00 0.00 57.88 57.91 1ijp h LEU 49 Cb 0.48 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.21 1ijp h LEU 49 CO 0.07 0.07 -0.42 0.03 0.09 0.00 0.00 178.44 178.28 1ijp h ARG 50 N 0.00 -0.92 -0.18 1.13 2.47 -1.44 -2.59 114.38 112.85 1ijp h ARG 50 Ca -0.00 0.06 -0.08 0.00 -1.26 0.00 0.00 59.98 58.70 1ijp h ARG 50 Cb 0.37 0.21 -0.01 0.00 -1.65 0.00 0.00 29.97 28.89 1ijp h ARG 50 CO 0.01 -0.61 -0.24 1.15 0.56 0.00 0.00 179.97 180.83 1ijp h THR 51 N -0.95 1.25 -0.30 2.04 2.02 -1.14 -1.59 112.91 114.24 1ijp h THR 51 Ca -0.06 -1.16 0.07 0.00 0.77 0.00 0.00 66.41 66.02 1ijp h THR 51 Cb 0.80 1.38 -0.07 0.00 -1.74 0.00 0.00 68.15 68.52 1ijp h THR 51 CO 0.02 0.36 -0.15 -0.61 0.37 0.00 0.00 175.52 175.51 1ijp h GLN 52 N 0.30 -0.10 -0.98 6.66 -0.00 -1.25 -2.57 115.11 117.17 1ijp h GLN 52 Ca 0.05 0.01 0.08 0.00 -0.00 0.00 0.00 58.65 58.78 1ijp h GLN 52 Cb 0.60 0.02 -0.07 0.00 0.00 0.00 0.00 27.48 28.03 1ijp h GLN 52 CO 0.04 -0.07 0.63 0.35 0.00 0.00 0.00 178.83 179.78 1ijp h PHE 53 N -0.11 1.15 -0.96 3.99 3.57 -1.03 -2.48 116.94 121.07 1ijp h PHE 53 Ca 0.16 0.03 0.13 0.00 3.53 0.00 0.00 57.97 61.81 1ijp h PHE 53 Cb 0.34 -0.37 -0.08 0.00 2.79 0.00 0.00 35.95 38.63 1ijp h PHE 53 CO -0.35 0.56 0.61 0.74 -2.23 0.00 0.00 178.31 177.64 1ijp h PHE 54 N 1.10 1.03 -0.16 0.41 0.04 -1.14 -2.15 116.94 116.06 1ijp h PHE 54 Ca 0.44 0.03 0.01 0.00 2.80 0.00 0.00 57.97 61.25 1ijp h PHE 54 Cb 0.25 -0.33 -0.01 0.00 2.20 0.00 0.00 35.95 38.06 1ijp h PHE 54 CO -0.00 0.40 0.07 0.82 -0.60 0.00 0.00 178.31 179.00 1ijp h ILE 55 N 0.89 0.98 0.61 -0.55 2.04 -1.05 -3.11 117.51 117.32 1ijp h ILE 55 Ca 0.47 -0.05 -0.03 0.00 1.00 0.00 0.00 64.86 66.26 1ijp h ILE 55 Cb 0.55 0.81 -0.00 0.00 -0.74 0.00 0.00 36.82 37.45 1ijp h ILE 55 CO -0.24 0.03 -0.34 0.58 0.00 0.00 0.00 178.15 178.18 1ijp h VAL 56 N 0.15 0.30 -0.33 1.67 2.07 -1.06 -1.49 116.25 117.57 1ijp h VAL 56 Ca 0.07 0.00 0.05 0.00 0.82 0.00 0.00 66.70 67.63 1ijp h VAL 56 Cb 0.03 0.30 -0.02 0.00 -1.52 0.00 0.00 31.29 30.08 1ijp h VAL 56 CO -0.06 0.00 0.22 0.00 0.02 0.00 0.00 177.57 177.75 1ijp h MET 57 N -0.88 0.23 0.16 1.57 -0.00 -1.53 0.03 114.93 114.50 1ijp h MET 57 Ca -0.08 -0.01 -0.01 0.00 -0.00 0.00 0.00 59.70 59.60 1ijp h MET 57 Cb 0.70 -0.05 0.00 0.00 -0.00 0.00 0.00 31.60 32.25 1ijp h MET 57 CO 0.10 0.15 -0.08 0.78 -0.00 0.00 0.00 176.91 177.87 1ijp h GLY 58 N 0.24 -0.22 0.65 -3.00 0.00 -1.49 -2.63 103.07 96.62 1ijp h GLY 58 Ca 0.14 0.08 0.00 0.00 0.00 0.00 0.00 47.33 47.55 1ijp h GLY 58 CO -0.03 -0.08 0.58 -2.00 0.00 0.00 0.00 176.54 175.01 1ijp h LEU 59 N -0.27 0.00 0.23 3.11 5.85 -1.16 0.13 115.31 123.20 1ijp h LEU 59 Ca -0.02 0.00 -0.31 0.00 0.84 0.00 0.00 57.88 58.39 1ijp h LEU 59 Cb 0.16 0.00 0.03 0.00 0.37 0.00 0.00 40.66 41.22 1ijp h LEU 59 CO 0.04 0.00 -1.40 0.58 -0.34 0.00 0.00 178.44 177.31 1ijp h VAL 60 N 0.00 1.27 -1.01 1.05 2.07 -1.03 -2.59 116.25 116.01 1ijp h VAL 60 Ca 0.00 -2.64 0.25 0.00 0.82 0.00 0.00 66.70 65.13 1ijp h VAL 60 Cb 1.16 3.03 -0.09 0.00 -1.52 0.00 0.00 31.29 33.87 1ijp h VAL 60 CO 0.00 0.80 0.65 -0.78 0.02 0.00 0.00 177.57 178.26 1ijp h ASP 61 N 0.04 0.45 0.00 0.57 3.58 -0.34 -1.98 116.42 118.74 1ijp h ASP 61 Ca -0.25 0.07 0.00 0.00 0.42 0.00 0.00 57.03 57.27 1ijp h ASP 61 Cb 2.06 -0.00 0.00 0.00 1.72 0.00 0.00 39.33 43.11 1ijp h ASP 61 CO 0.24 0.12 0.00 0.00 -2.88 0.00 0.00 179.24 176.71 1ijp n ALA 62 N -2.48 0.00 0.25 -0.78 0.00 -1.06 -4.04 120.51 112.40 1ijp n ALA 62 Ca 0.24 0.00 -0.15 0.00 0.00 0.00 0.00 53.44 53.53 1ijp n ALA 62 Cb 0.82 0.02 -0.08 0.00 0.00 0.00 0.00 19.45 20.21 1ijp n ALA 62 CO 0.00 0.00 0.00 0.82 0.00 0.00 0.00 177.50 178.32 1ijp h ILE 63 N 0.00 0.48 0.71 0.00 1.08 -1.40 -2.17 117.51 116.21 1ijp h ILE 63 Ca 0.00 -0.36 -0.03 0.00 -0.39 0.00 0.00 64.86 64.08 1ijp h ILE 63 Cb 0.00 0.63 -0.01 0.00 -3.07 0.00 0.00 36.82 34.37 1ijp h ILE 63 CO 0.00 0.06 -0.48 0.00 -0.69 0.00 0.00 178.15 177.04 1ijp h ALA 64 N -0.46 -1.20 -0.04 1.87 0.00 -1.63 -2.90 119.26 114.91 1ijp h ALA 64 Ca -0.06 -0.23 -0.00 0.00 0.00 0.00 0.00 54.91 54.61 1ijp h ALA 64 Cb 0.57 0.61 -0.00 0.00 0.00 0.00 0.00 17.79 18.98 1ijp h ALA 64 CO 0.11 -1.19 0.02 0.52 0.00 0.00 0.00 179.25 178.70 1ijp h MET 65 N -1.13 0.05 -0.02 0.00 2.86 -1.69 -2.81 114.93 112.18 1ijp h MET 65 Ca -0.09 -0.01 0.03 0.00 -2.06 0.00 0.00 59.70 57.57 1ijp h MET 65 Cb 0.92 -0.01 -0.06 0.00 0.06 0.00 0.00 31.60 32.52 1ijp h MET 65 CO 0.07 0.10 -0.40 0.97 1.06 0.00 0.00 176.91 178.70 1ijp h ILE 66 N -0.01 0.17 -1.00 -1.22 2.10 -1.45 -2.04 117.51 114.07 1ijp h ILE 66 Ca 0.01 0.00 0.05 0.00 1.08 0.00 0.00 64.86 66.00 1ijp h ILE 66 Cb 0.06 0.17 -0.06 0.00 -1.09 0.00 0.00 36.82 35.90 1ijp h ILE 66 CO -0.00 0.00 0.65 0.00 -1.08 0.00 0.00 178.15 177.72 1ijp h ALA 67 N 0.03 1.38 0.88 0.18 0.00 -1.60 -0.06 119.26 120.06 1ijp h ALA 67 Ca 0.05 -0.04 -0.04 0.00 0.00 0.00 0.00 54.91 54.88 1ijp h ALA 67 Cb 0.64 -0.34 0.01 0.00 0.00 0.00 0.00 17.79 18.10 1ijp h ALA 67 CO -0.32 0.51 -0.42 0.28 0.00 0.00 0.00 179.25 179.29 1ijp h VAL 68 N 1.22 0.08 0.00 0.00 2.07 -1.26 -2.68 116.25 115.68 1ijp h VAL 68 Ca 0.41 -0.08 0.00 0.00 0.82 0.00 0.00 66.70 67.85 1ijp h VAL 68 Cb 0.07 0.08 0.00 0.00 -1.52 0.00 0.00 31.29 29.92 1ijp h VAL 68 CO -0.14 0.00 -0.38 1.23 0.02 0.00 0.00 177.57 178.30 1ijp h GLY 69 N -1.25 0.00 0.94 2.17 0.00 -1.41 -2.55 103.07 100.96 1ijp h GLY 69 Ca -0.12 0.00 -0.07 0.00 0.00 0.00 0.00 47.33 47.14 1ijp h GLY 69 CO 0.20 0.00 -0.03 -2.00 0.00 0.00 0.00 176.54 174.71 1ijp h LEU 70 N 0.00 0.67 -0.80 3.11 6.46 -1.15 -0.89 115.31 122.71 1ijp h LEU 70 Ca 0.00 -0.33 0.15 0.00 -0.12 0.00 0.00 57.88 57.58 1ijp h LEU 70 Cb 0.90 -0.18 -0.15 0.00 -0.73 0.00 0.00 40.66 40.50 1ijp h LEU 70 CO 0.00 0.84 -0.28 1.23 -0.62 0.00 0.00 178.44 179.61 1ijp h GLY 71 N 0.49 0.30 0.85 3.75 0.00 -1.48 -2.03 103.07 104.93 1ijp h GLY 71 Ca 0.10 0.37 -0.01 0.00 0.00 0.00 0.00 47.33 47.79 1ijp h GLY 71 CO 0.03 -0.26 -0.06 -2.00 0.00 0.00 0.00 176.54 174.24 1ijp h LEU 72 N -0.05 -0.15 -0.89 3.11 5.85 -1.40 -2.15 115.31 119.63 1ijp h LEU 72 Ca 0.34 -0.13 0.21 0.00 0.84 0.00 0.00 57.88 59.15 1ijp h LEU 72 Cb 0.59 0.04 -0.16 0.00 0.37 0.00 0.00 40.66 41.49 1ijp h LEU 72 CO -0.83 0.04 -0.06 0.22 -0.34 0.00 0.00 178.44 177.47 1ijp h TYR 73 N -0.33 -0.18 -0.14 1.25 3.20 -1.14 -1.92 116.97 117.70 1ijp h TYR 73 Ca -0.02 0.07 -0.22 0.00 3.14 0.00 0.00 58.73 61.70 1ijp h TYR 73 Cb 0.27 0.22 0.01 0.00 1.54 0.00 0.00 36.73 38.77 1ijp h TYR 73 CO -0.02 -0.36 -0.76 0.28 -1.64 0.00 0.00 178.16 175.66 1ijp h VAL 74 N 0.04 1.28 -0.09 1.81 2.07 -1.37 -2.64 116.25 117.35 1ijp h VAL 74 Ca 0.49 -1.97 0.01 0.00 0.82 0.00 0.00 66.70 66.06 1ijp h VAL 74 Cb 0.90 2.02 -0.01 0.00 -1.52 0.00 0.00 31.29 32.67 1ijp h VAL 74 CO -0.84 0.62 -0.00 -0.03 0.02 0.00 0.00 177.57 177.33 1ijp h MET 75 N 0.49 0.03 0.00 1.57 1.85 -1.10 -1.96 114.93 115.81 1ijp h MET 75 Ca -0.05 -0.00 -0.15 0.00 -0.61 0.00 0.00 59.70 58.89 1ijp h MET 75 Cb 1.40 -0.01 0.01 0.00 0.43 0.00 0.00 31.60 33.43 1ijp h MET 75 CO 0.16 0.02 -0.58 0.35 -0.40 0.00 0.00 176.91 176.45 1ijp h PHE 76 N 0.03 0.58 0.07 1.39 3.57 -1.48 -3.39 116.94 117.70 1ijp h PHE 76 Ca 0.04 -0.32 -0.00 0.00 3.53 0.00 0.00 57.97 61.22 1ijp h PHE 76 Cb 0.05 -0.06 0.00 0.00 2.79 0.00 0.00 35.95 38.73 1ijp h PHE 76 CO -0.13 1.14 -0.03 0.00 -2.23 0.00 0.00 178.31 177.06 1ijp h ALA 77 N 0.30 -0.09 -2.79 2.41 0.00 -1.60 -3.44 119.26 114.06 1ijp h ALA 77 Ca -0.07 -0.25 -0.59 0.00 0.00 0.00 0.00 54.91 54.00 1ijp h ALA 77 Cb 1.30 0.03 -0.09 0.00 0.00 0.00 0.00 17.79 19.03 1ijp h ALA 77 CO 0.11 -0.28 -0.07 0.08 0.00 0.00 0.00 179.25 179.10 1ijp s VAL 78 N -3.96 5.14 0.00 0.00 1.01 -0.74 -5.09 120.40 116.76 1ijp s VAL 78 Ca -0.15 0.99 0.00 0.00 0.00 0.00 0.00 61.98 62.81 1ijp s VAL 78 Cb 0.01 -3.84 0.00 0.00 0.00 0.00 0.00 36.38 32.55 1ijp s VAL 78 CO 0.62 0.24 0.00 0.00 0.00 0.00 0.00 175.10 175.96