#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ijp n GLU 2 N 0.00 0.00 -0.10 0.03 4.07 -1.26 -4.07 120.64 119.31 1ijp n GLU 2 Ca 0.00 0.06 0.02 0.00 -0.06 0.00 0.00 57.16 57.18 1ijp n GLU 2 Cb 0.00 -0.36 0.33 0.00 -0.06 0.00 0.00 31.44 31.35 1ijp n GLU 2 CO 0.00 0.00 0.00 -0.97 -0.06 0.00 0.00 177.13 176.10 1ijp h ASN 3 N 0.00 0.65 0.07 4.31 -0.73 -2.05 -1.71 115.58 116.11 1ijp h ASN 3 Ca 0.00 -0.03 -0.00 0.00 1.87 0.00 0.00 56.30 58.14 1ijp h ASN 3 Cb 0.00 -0.16 0.00 0.00 0.27 0.00 0.00 38.32 38.43 1ijp h ASN 3 CO 0.00 0.50 -0.03 -0.07 -0.37 0.00 0.00 177.43 177.46 1ijp h LEU 4 N 0.76 -0.08 -0.96 0.34 3.38 -2.00 -1.43 115.31 115.32 1ijp h LEU 4 Ca 0.20 -0.13 -0.00 0.00 0.09 0.00 0.00 57.88 58.04 1ijp h LEU 4 Cb -0.04 0.02 -0.05 0.00 0.09 0.00 0.00 40.66 40.69 1ijp h LEU 4 CO -0.04 0.08 0.59 -1.13 0.09 0.00 0.00 178.44 178.04 1ijp h ASN 5 N -0.24 1.15 -0.48 -0.43 -1.24 -1.68 -1.75 115.58 110.91 1ijp h ASN 5 Ca -0.01 -0.06 -0.09 0.00 0.71 0.00 0.00 56.30 56.85 1ijp h ASN 5 Cb 0.20 -0.29 -0.02 0.00 0.73 0.00 0.00 38.32 38.95 1ijp h ASN 5 CO 0.02 0.87 -0.03 0.24 -1.29 0.00 0.00 177.43 177.23 1ijp h MET 6 N 1.33 0.87 -0.87 6.67 2.86 -1.33 -1.67 114.93 122.78 1ijp h MET 6 Ca 0.35 -0.30 0.02 0.00 -2.06 0.00 0.00 59.70 57.71 1ijp h MET 6 Cb -0.08 -0.07 -0.05 0.00 0.06 0.00 0.00 31.60 31.46 1ijp h MET 6 CO -0.07 0.93 0.57 -0.44 1.06 0.00 0.00 176.91 178.96 1ijp h ASP 7 N 0.73 0.97 -0.38 1.22 5.19 -1.27 -2.61 116.42 120.27 1ijp h ASP 7 Ca 0.13 -0.02 -0.02 0.00 -0.62 0.00 0.00 57.03 56.51 1ijp h ASP 7 Cb 0.56 -0.23 -0.02 0.00 0.18 0.00 0.00 39.33 39.82 1ijp h ASP 7 CO 0.03 0.68 0.17 -0.07 -3.12 0.00 0.00 179.24 176.94 1ijp h LEU 8 N 1.14 0.50 0.49 1.55 3.38 -1.22 -1.65 115.31 119.51 1ijp h LEU 8 Ca 0.33 -0.14 -0.02 0.00 0.09 0.00 0.00 57.88 58.14 1ijp h LEU 8 Cb -0.07 -0.13 0.00 0.00 0.09 0.00 0.00 40.66 40.56 1ijp h LEU 8 CO -0.09 0.50 -0.24 0.25 0.09 0.00 0.00 178.44 178.95 1ijp h LEU 9 N 0.47 -0.56 -0.32 1.67 5.85 -1.33 -2.67 115.31 118.42 1ijp h LEU 9 Ca 0.13 -0.07 0.03 0.00 0.84 0.00 0.00 57.88 58.81 1ijp h LEU 9 Cb 0.14 0.15 -0.04 0.00 0.37 0.00 0.00 40.66 41.28 1ijp h LEU 9 CO -0.01 -0.24 -0.19 0.00 -0.34 0.00 0.00 178.44 177.66 1ijp n TYR 10 N -5.28 -0.14 -0.03 1.25 9.36 -0.98 -1.52 117.16 119.80 1ijp n TYR 10 Ca -0.11 0.39 -0.13 0.00 3.32 0.00 0.00 57.90 61.37 1ijp n TYR 10 Cb 0.31 -0.44 -0.09 0.00 -0.63 0.00 0.00 39.34 38.50 1ijp n TYR 10 CO 0.00 0.00 0.00 1.98 0.22 0.00 0.00 176.86 179.06 1ijp h MET 11 N 0.00 0.19 -0.87 2.98 4.05 -1.32 -2.42 114.93 117.53 1ijp h MET 11 Ca 0.05 -0.10 0.18 0.00 -0.28 0.00 0.00 59.70 59.55 1ijp h MET 11 Cb 0.13 0.01 -0.07 0.00 -0.80 0.00 0.00 31.60 30.87 1ijp h MET 11 CO -0.30 0.64 0.57 0.00 0.23 0.00 0.00 176.91 178.06 1ijp h ALA 12 N 0.54 2.09 0.69 0.39 0.00 -1.57 -0.91 119.26 120.49 1ijp h ALA 12 Ca 0.01 0.02 -0.03 0.00 0.00 0.00 0.00 54.91 54.90 1ijp h ALA 12 Cb 0.61 -0.05 0.01 0.00 0.00 0.00 0.00 17.79 18.36 1ijp h ALA 12 CO 0.02 -0.36 -0.33 0.00 0.00 0.00 0.00 179.25 178.58 1ijp h ALA 13 N 1.62 -1.01 -0.39 0.00 0.00 -0.92 -0.30 119.26 118.26 1ijp h ALA 13 Ca 0.45 -0.20 0.00 0.00 0.00 0.00 0.00 54.91 55.16 1ijp h ALA 13 Cb 1.01 0.36 -0.02 0.00 0.00 0.00 0.00 17.79 19.14 1ijp h ALA 13 CO -0.18 -0.94 0.25 0.00 0.00 0.00 0.00 179.25 178.38 1ijp h ALA 14 N -1.36 1.71 0.21 0.00 0.00 -1.50 0.18 119.26 118.50 1ijp h ALA 14 Ca -0.09 -0.03 -0.01 0.00 0.00 0.00 0.00 54.91 54.77 1ijp h ALA 14 Cb 0.71 -0.16 0.00 0.00 0.00 0.00 0.00 17.79 18.34 1ijp h ALA 14 CO 0.16 0.27 -0.10 0.28 0.00 0.00 0.00 179.25 179.85 1ijp h VAL 15 N 0.53 0.88 -0.33 0.00 2.07 -1.24 -1.20 116.25 116.96 1ijp h VAL 15 Ca 0.14 -0.60 -0.02 0.00 0.82 0.00 0.00 66.70 67.04 1ijp h VAL 15 Cb -0.05 1.23 -0.01 0.00 -1.52 0.00 0.00 31.29 30.94 1ijp h VAL 15 CO -0.03 0.13 0.13 -0.03 0.02 0.00 0.00 177.57 177.79 1ijp h MET 16 N -0.59 0.49 0.00 1.57 -1.53 -1.00 -3.22 114.93 110.64 1ijp h MET 16 Ca -0.03 -0.09 0.00 0.00 -3.44 0.00 0.00 59.70 56.14 1ijp h MET 16 Cb 0.43 -0.08 0.00 0.00 -0.55 0.00 0.00 31.60 31.40 1ijp h MET 16 CO 0.05 0.49 -0.25 -1.33 0.14 0.00 0.00 176.91 176.01 1ijp n MET 17 N -4.71 0.16 -0.01 0.39 2.81 0.05 -3.72 117.12 112.08 1ijp n MET 17 Ca -0.02 0.09 -0.13 0.00 -1.81 0.00 0.00 57.70 55.84 1ijp n MET 17 Cb 0.14 -1.65 -0.00 0.00 -0.71 0.00 0.00 33.22 31.00 1ijp n MET 17 CO 0.00 0.00 0.00 0.78 1.51 0.00 0.00 175.97 178.26 1ijp h GLY 18 N 4.71 0.73 -0.97 3.03 0.00 -1.28 -3.25 103.07 106.05 1ijp h GLY 18 Ca 0.00 -0.93 0.14 0.00 0.00 0.00 0.00 47.33 46.54 1ijp h GLY 18 CO 0.00 0.83 -0.44 -2.00 0.00 0.00 0.00 176.54 174.93 1ijp h LEU 19 N 0.49 -1.60 -2.02 3.11 5.85 -1.63 -2.30 115.31 117.21 1ijp h LEU 19 Ca -0.01 0.31 0.09 0.00 0.84 0.00 0.00 57.88 59.11 1ijp h LEU 19 Cb 1.22 0.80 -0.01 0.00 0.37 0.00 0.00 40.66 43.04 1ijp h LEU 19 CO 0.13 -0.28 0.39 1.55 -0.34 0.00 0.00 178.44 179.89 1ijp h PRO 20 N -0.01 0.00 -0.72 5.25 0.13 -1.77 0.26 132.00 135.14 1ijp h PRO 20 Ca 0.30 0.00 0.03 0.00 -0.87 0.00 0.00 66.00 65.46 1ijp h PRO 20 Cb 0.55 0.00 -0.05 0.00 0.13 0.00 0.00 31.00 31.64 1ijp h PRO 20 CO -0.96 0.00 0.45 0.00 -0.23 0.00 0.00 178.00 177.26 1ijp h ALA 21 N 1.51 0.94 0.07 -0.56 0.00 -1.63 -1.44 119.26 118.16 1ijp h ALA 21 Ca 0.15 -0.02 -0.00 0.00 0.00 0.00 0.00 54.91 55.03 1ijp h ALA 21 Cb 0.93 -0.23 0.00 0.00 0.00 0.00 0.00 17.79 18.49 1ijp h ALA 21 CO -0.00 0.23 -0.03 0.82 0.00 0.00 0.00 179.25 180.26 1ijp h ILE 22 N 0.88 1.17 0.31 0.00 5.03 -1.55 -3.28 117.51 120.06 1ijp h ILE 22 Ca 0.29 -1.47 0.00 0.00 -0.12 0.00 0.00 64.86 63.56 1ijp h ILE 22 Cb 0.03 2.03 -0.03 0.00 -3.03 0.00 0.00 36.82 35.82 1ijp h ILE 22 CO -0.11 0.33 -0.48 1.23 -0.68 0.00 0.00 178.15 178.43 1ijp h GLY 23 N -0.83 -1.11 2.00 5.37 0.00 -0.98 -2.10 103.07 105.43 1ijp h GLY 23 Ca -0.01 0.57 0.00 0.00 0.00 0.00 0.00 47.33 47.89 1ijp h GLY 23 CO 0.02 -0.32 0.00 0.00 0.00 0.00 0.00 176.54 176.24 1ijp n ALA 24 N -2.84 1.95 -0.06 3.60 0.00 -0.55 -1.40 120.51 121.22 1ijp n ALA 24 Ca -0.10 0.01 -0.12 0.00 0.00 0.00 0.00 53.44 53.22 1ijp n ALA 24 Cb 0.43 -1.40 -0.06 0.00 0.00 0.00 0.00 19.45 18.41 1ijp n ALA 24 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1ijp h ALA 25 N 2.48 0.24 -0.94 0.00 0.00 -1.59 -0.89 119.26 118.56 1ijp h ALA 25 Ca 0.00 -0.28 0.16 0.00 0.00 0.00 0.00 54.91 54.80 1ijp h ALA 25 Cb 0.49 -0.06 -0.08 0.00 0.00 0.00 0.00 17.79 18.14 1ijp h ALA 25 CO 0.00 0.05 0.60 0.82 0.00 0.00 0.00 179.25 180.72 1ijp h ILE 26 N 0.04 0.78 -0.43 0.00 2.04 -1.37 -2.63 117.51 115.94 1ijp h ILE 26 Ca 0.04 -0.24 0.08 0.00 1.00 0.00 0.00 64.86 65.75 1ijp h ILE 26 Cb 0.56 0.03 -0.08 0.00 -0.74 0.00 0.00 36.82 36.60 1ijp h ILE 26 CO 0.03 0.13 -0.07 1.23 0.00 0.00 0.00 178.15 179.46 1ijp h GLY 27 N 0.69 0.35 -0.03 5.37 0.00 -1.03 -1.97 103.07 106.45 1ijp h GLY 27 Ca 0.49 0.11 0.02 0.00 0.00 0.00 0.00 47.33 47.95 1ijp h GLY 27 CO -0.25 -0.15 -0.35 -2.22 0.00 0.00 0.00 176.54 173.58 1ijp h ILE 28 N 0.03 0.00 0.09 2.60 2.04 -0.80 -2.17 117.51 119.30 1ijp h ILE 28 Ca 0.21 0.00 0.01 0.00 1.00 0.00 0.00 64.86 66.07 1ijp h ILE 28 Cb 0.31 0.00 -0.01 0.00 -0.74 0.00 0.00 36.82 36.38 1ijp h ILE 28 CO -0.41 0.00 -0.11 1.23 0.00 0.00 0.00 178.15 178.86 1ijp h GLY 29 N -0.41 -0.21 0.49 5.37 0.00 -1.45 0.95 103.07 107.81 1ijp h GLY 29 Ca 0.01 0.12 -0.15 0.00 0.00 0.00 0.00 47.33 47.31 1ijp h GLY 29 CO -0.25 -0.11 -0.68 -2.22 0.00 0.00 0.00 176.54 173.28 1ijp h ILE 30 N -0.23 1.53 0.00 2.60 5.03 -1.48 -1.68 117.51 123.27 1ijp h ILE 30 Ca 0.01 -2.47 -0.00 0.00 -0.12 0.00 0.00 64.86 62.28 1ijp h ILE 30 Cb 0.23 3.19 0.00 0.00 -3.03 0.00 0.00 36.82 37.21 1ijp h ILE 30 CO -0.04 0.68 -0.00 -0.07 -0.68 0.00 0.00 178.15 178.04 1ijp h LEU 31 N -0.53 -0.00 -1.07 1.44 3.38 -1.51 -1.48 115.31 115.53 1ijp h LEU 31 Ca -0.13 -0.33 0.10 0.00 0.09 0.00 0.00 57.88 57.62 1ijp h LEU 31 Cb 1.49 0.00 -0.07 0.00 0.09 0.00 0.00 40.66 42.17 1ijp h LEU 31 CO 0.10 0.32 0.62 1.23 0.09 0.00 0.00 178.44 180.80 1ijp h GLY 32 N -0.33 1.50 0.93 0.83 0.00 -0.86 -0.05 103.07 105.09 1ijp h GLY 32 Ca -0.00 -0.42 -0.01 0.00 0.00 0.00 0.00 47.33 46.90 1ijp h GLY 32 CO 0.00 0.22 -0.22 -1.33 0.00 0.00 0.00 176.54 175.21 1ijp h GLY 33 N 1.01 -0.59 -0.14 4.60 0.00 -1.31 -1.70 103.07 104.93 1ijp h GLY 33 Ca 0.46 0.24 0.15 0.00 0.00 0.00 0.00 47.33 48.17 1ijp h GLY 33 CO -0.21 -0.22 0.06 1.70 0.00 0.00 0.00 176.54 177.86 1ijp h LYS 34 N -0.56 0.16 -0.06 4.80 3.64 -1.21 -2.45 116.57 120.89 1ijp h LYS 34 Ca -0.04 -0.01 0.03 0.00 -1.27 0.00 0.00 60.65 59.36 1ijp h LYS 34 Cb 0.46 -0.04 -0.03 0.00 -0.41 0.00 0.00 32.23 32.21 1ijp h LYS 34 CO 0.06 0.10 -0.13 0.35 -2.27 0.00 0.00 179.45 177.56 1ijp h PHE 35 N 0.16 -0.34 -0.08 1.91 3.57 -0.96 -2.53 116.94 118.66 1ijp h PHE 35 Ca 0.38 0.02 -0.10 0.00 3.53 0.00 0.00 57.97 61.80 1ijp h PHE 35 Cb 0.64 0.16 -0.01 0.00 2.79 0.00 0.00 35.95 39.53 1ijp h PHE 35 CO -0.35 -0.20 -0.38 1.25 -2.23 0.00 0.00 178.31 176.40 1ijp h LEU 36 N -0.20 0.18 -0.75 0.59 5.85 -1.22 -0.62 115.31 119.15 1ijp h LEU 36 Ca 0.07 -0.07 0.12 0.00 0.84 0.00 0.00 57.88 58.83 1ijp h LEU 36 Cb 0.29 -0.05 -0.08 0.00 0.37 0.00 0.00 40.66 41.19 1ijp h LEU 36 CO -0.17 0.55 0.35 -0.08 -0.34 0.00 0.00 178.44 178.75 1ijp h GLU 37 N 0.15 0.54 -0.51 1.25 4.22 -1.47 -1.76 114.58 117.00 1ijp h GLU 37 Ca 0.02 -0.03 0.00 0.00 0.08 0.00 0.00 59.36 59.42 1ijp h GLU 37 Cb 0.75 -0.12 -0.03 0.00 0.50 0.00 0.00 28.75 29.85 1ijp h GLU 37 CO 0.06 0.36 0.33 0.78 -2.18 0.00 0.00 179.01 178.35 1ijp h GLY 38 N 0.56 0.73 1.46 1.92 0.00 -0.90 -3.20 103.07 103.64 1ijp h GLY 38 Ca 0.39 -0.28 -0.03 0.00 0.00 0.00 0.00 47.33 47.40 1ijp h GLY 38 CO -0.32 0.28 0.16 0.00 0.00 0.00 0.00 176.54 176.66 1ijp h ALA 39 N 1.17 1.40 -0.89 3.60 0.00 -1.03 -0.84 119.26 122.67 1ijp h ALA 39 Ca 0.19 -0.15 0.06 0.00 0.00 0.00 0.00 54.91 55.01 1ijp h ALA 39 Cb -0.05 -0.20 -0.06 0.00 0.00 0.00 0.00 17.79 17.48 1ijp h ALA 39 CO -0.04 0.45 0.56 0.00 0.00 0.00 0.00 179.25 180.22 1ijp h ALA 40 N 1.50 1.23 0.20 0.00 0.00 -1.36 -3.26 119.26 117.57 1ijp h ALA 40 Ca 0.16 -0.01 -0.01 0.00 0.00 0.00 0.00 54.91 55.05 1ijp h ALA 40 Cb 0.18 -0.25 0.00 0.00 0.00 0.00 0.00 17.79 17.72 1ijp h ALA 40 CO -0.01 0.31 -0.10 -0.09 0.00 0.00 0.00 179.25 179.37 1ijp h ARG 41 N 1.02 -0.26 -2.59 0.00 2.43 -1.51 -3.47 114.38 109.98 1ijp h ARG 41 Ca 0.39 0.02 -0.29 0.00 -0.81 0.00 0.00 59.98 59.28 1ijp h ARG 41 Cb 0.17 0.06 -0.35 0.00 -0.42 0.00 0.00 29.97 29.43 1ijp h ARG 41 CO -0.17 -0.17 -0.61 -0.65 -1.51 0.00 0.00 179.97 176.86 1ijp s GLN 42 N -2.70 0.18 0.00 0.20 -0.21 -0.33 -5.07 119.66 111.73 1ijp s GLN 42 Ca -0.04 0.33 0.15 0.00 0.02 0.00 0.00 55.36 55.82 1ijp s GLN 42 Cb 0.00 -0.91 0.89 0.00 1.00 0.00 0.00 33.01 33.99 1ijp s GLN 42 CO 0.12 -0.57 1.34 -0.35 -2.12 0.00 0.00 175.29 173.71 1ijp n PRO 43 N 5.33 0.64 -3.18 2.91 -0.04 -1.23 -2.89 135.00 136.53 1ijp n PRO 43 Ca -0.05 0.00 -0.23 0.00 -0.04 0.00 0.00 63.50 63.17 1ijp n PRO 43 Cb 0.50 -1.37 -0.05 0.00 -0.04 0.00 0.00 33.50 32.54 1ijp n PRO 43 CO 0.00 0.00 0.00 -3.47 -0.04 0.00 0.00 175.50 171.99 1ijp n ASP 44 N -0.87 2.05 -4.91 3.54 -0.08 -1.26 -4.96 116.55 110.06 1ijp n ASP 44 Ca 0.11 -3.16 -0.27 0.00 -1.51 0.00 0.00 54.79 49.96 1ijp n ASP 44 Cb 0.05 -0.62 0.03 0.00 2.34 0.00 0.00 41.12 42.92 1ijp n ASP 44 CO 0.00 0.00 0.00 -0.76 0.12 0.00 0.00 177.20 176.56 1ijp s LEU 45 N -2.34 3.28 0.01 -2.67 1.43 -1.14 -4.99 118.68 112.26 1ijp s LEU 45 Ca 0.41 0.80 -0.25 0.00 -1.03 0.00 0.00 54.13 54.05 1ijp s LEU 45 Cb 0.25 -3.65 -0.14 0.00 0.03 0.00 0.00 46.19 42.67 1ijp s LEU 45 CO -0.09 -0.99 1.07 0.40 0.23 0.00 0.00 176.35 176.98 1ijp h ILE 46 N -0.14 0.12 -0.29 -0.59 5.03 -2.00 -2.34 117.51 117.30 1ijp h ILE 46 Ca -0.46 -0.38 0.09 0.00 -0.12 0.00 0.00 64.86 63.99 1ijp h ILE 46 Cb 1.24 0.17 -0.01 0.00 -3.03 0.00 0.00 36.82 35.19 1ijp h ILE 46 CO 0.61 0.02 0.43 1.55 -0.68 0.00 0.00 178.15 180.08 1ijp h PRO 47 N -1.16 0.00 0.41 2.37 0.13 -1.99 -1.79 132.00 129.98 1ijp h PRO 47 Ca -0.08 0.00 -0.02 0.00 -0.87 0.00 0.00 66.00 65.03 1ijp h PRO 47 Cb 0.66 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.79 1ijp h PRO 47 CO 0.14 0.00 -0.20 1.25 -0.23 0.00 0.00 178.00 178.96 1ijp h LEU 48 N 0.00 -0.46 -1.63 1.56 7.12 -1.89 -2.28 115.31 117.73 1ijp h LEU 48 Ca 0.14 -0.12 -0.04 0.00 0.13 0.00 0.00 57.88 57.99 1ijp h LEU 48 Cb 1.01 0.12 -0.01 0.00 -0.53 0.00 0.00 40.66 41.25 1ijp h LEU 48 CO -0.00 -0.10 -0.21 -0.07 -0.13 0.00 0.00 178.44 177.93 1ijp h LEU 49 N -0.88 0.00 0.05 2.25 3.38 -1.27 -0.91 115.31 117.93 1ijp h LEU 49 Ca -0.06 0.00 0.01 0.00 0.09 0.00 0.00 57.88 57.93 1ijp h LEU 49 Cb 0.55 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 41.28 1ijp h LEU 49 CO 0.09 0.21 -0.13 0.03 0.09 0.00 0.00 178.44 178.72 1ijp h ARG 50 N 0.00 -0.24 0.01 1.13 2.47 -1.42 -2.61 114.38 113.71 1ijp h ARG 50 Ca -0.00 0.02 -0.21 0.00 -1.26 0.00 0.00 59.98 58.53 1ijp h ARG 50 Cb 0.43 0.06 -0.01 0.00 -1.65 0.00 0.00 29.97 28.80 1ijp h ARG 50 CO 0.03 -0.16 -0.91 1.15 0.56 0.00 0.00 179.97 180.64 1ijp h THR 51 N -0.25 1.48 -0.27 2.04 2.02 -1.05 -0.63 112.91 116.25 1ijp h THR 51 Ca 0.03 -2.62 0.06 0.00 0.77 0.00 0.00 66.41 64.66 1ijp h THR 51 Cb 0.28 2.48 -0.07 0.00 -1.74 0.00 0.00 68.15 69.11 1ijp h THR 51 CO -0.10 0.77 -0.20 -0.61 0.37 0.00 0.00 175.52 175.75 1ijp h GLN 52 N 0.13 -0.18 -0.76 6.66 -0.00 -1.31 -1.58 115.11 118.07 1ijp h GLN 52 Ca -0.05 0.01 0.15 0.00 -0.00 0.00 0.00 58.65 58.76 1ijp h GLN 52 Cb 1.55 0.04 -0.10 0.00 0.00 0.00 0.00 27.48 28.97 1ijp h GLN 52 CO 0.14 -0.12 0.29 0.35 0.00 0.00 0.00 178.83 179.49 1ijp h PHE 53 N -0.19 0.49 -0.56 3.99 3.57 -1.37 -2.82 116.94 120.05 1ijp h PHE 53 Ca 0.15 0.04 -0.04 0.00 3.53 0.00 0.00 57.97 61.65 1ijp h PHE 53 Cb 0.41 -0.10 -0.03 0.00 2.79 0.00 0.00 35.95 39.03 1ijp h PHE 53 CO -0.38 0.04 0.20 0.74 -2.23 0.00 0.00 178.31 176.68 1ijp h PHE 54 N 0.42 0.84 0.38 0.41 0.04 -0.85 -2.19 116.94 115.99 1ijp h PHE 54 Ca 0.42 -0.05 -0.01 0.00 2.80 0.00 0.00 57.97 61.12 1ijp h PHE 54 Cb 0.66 -0.26 -0.00 0.00 2.20 0.00 0.00 35.95 38.55 1ijp h PHE 54 CO -0.18 0.67 -0.22 0.82 -0.60 0.00 0.00 178.31 178.80 1ijp h ILE 55 N 0.82 0.54 -0.09 -0.55 2.04 -1.07 -1.52 117.51 117.68 1ijp h ILE 55 Ca 0.19 0.00 -0.00 0.00 1.00 0.00 0.00 64.86 66.05 1ijp h ILE 55 Cb 0.20 0.54 -0.00 0.00 -0.74 0.00 0.00 36.82 36.82 1ijp h ILE 55 CO -0.01 0.00 0.05 1.62 0.00 0.00 0.00 178.15 179.81 1ijp h VAL 56 N -0.57 1.06 -0.70 1.67 3.04 -1.47 -1.08 116.25 118.20 1ijp h VAL 56 Ca -0.04 -0.16 0.04 0.00 -1.01 0.00 0.00 66.70 65.53 1ijp h VAL 56 Cb 0.46 1.00 -0.05 0.00 -2.01 0.00 0.00 31.29 30.70 1ijp h VAL 56 CO 0.05 0.05 0.43 0.24 -1.01 0.00 0.00 177.57 177.34 1ijp h MET 57 N 0.08 0.81 0.08 4.17 2.86 -1.48 -1.27 114.93 120.17 1ijp h MET 57 Ca 0.03 -0.05 -0.00 0.00 -2.06 0.00 0.00 59.70 57.62 1ijp h MET 57 Cb 0.04 -0.18 -0.00 0.00 0.06 0.00 0.00 31.60 31.52 1ijp h MET 57 CO -0.01 0.53 -0.05 0.78 1.06 0.00 0.00 176.91 179.23 1ijp h GLY 58 N 0.83 -0.40 0.89 8.32 0.00 -1.26 -1.98 103.07 109.46 1ijp h GLY 58 Ca 0.29 0.17 0.00 0.00 0.00 0.00 0.00 47.33 47.79 1ijp h GLY 58 CO -0.13 -0.15 0.55 1.41 0.00 0.00 0.00 176.54 178.22 1ijp h LEU 59 N -0.12 0.00 0.00 3.11 3.38 -1.20 0.17 115.31 120.65 1ijp h LEU 59 Ca -0.01 0.00 -0.05 0.00 0.09 0.00 0.00 57.88 57.91 1ijp h LEU 59 Cb 0.09 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 40.83 1ijp h LEU 59 CO 0.01 0.00 -1.13 0.52 0.09 0.00 0.00 178.44 177.93 1ijp n VAL 60 N -2.70 0.81 0.09 1.22 0.31 -0.48 -2.31 118.33 115.26 1ijp n VAL 60 Ca -0.01 -0.60 -0.12 0.00 -0.01 0.00 0.00 64.34 63.60 1ijp n VAL 60 Cb 0.58 -0.47 -0.07 0.00 -0.91 0.00 0.00 33.84 32.96 1ijp n VAL 60 CO 0.00 0.00 0.00 0.44 -1.32 0.00 0.00 176.83 175.95 1ijp h ASP 61 N 0.00 -1.19 -0.48 4.52 5.19 0.13 -2.58 116.42 122.01 1ijp h ASP 61 Ca -0.05 0.12 0.04 0.00 -0.62 0.00 0.00 57.03 56.53 1ijp h ASP 61 Cb 1.19 0.44 -0.06 0.00 0.18 0.00 0.00 39.33 41.08 1ijp h ASP 61 CO 0.01 -0.42 -0.28 0.00 -3.12 0.00 0.00 179.24 175.43 1ijp n ALA 62 N -2.80 -0.31 0.18 3.45 0.00 -1.05 -2.79 120.51 117.19 1ijp n ALA 62 Ca -0.06 0.41 -0.11 0.00 0.00 0.00 0.00 53.44 53.67 1ijp n ALA 62 Cb 0.31 0.18 -0.06 0.00 0.00 0.00 0.00 19.45 19.87 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 0.36 -0.04 0.00 2.04 -1.54 -2.71 117.51 115.63 1ijp h ILE 63 Ca 0.08 -0.66 0.01 0.00 1.00 0.00 0.00 64.86 65.29 1ijp h ILE 63 Cb 0.20 0.57 -0.01 0.00 -0.74 0.00 0.00 36.82 36.84 1ijp h ILE 63 CO -0.45 0.08 -0.02 0.00 0.00 0.00 0.00 178.15 177.75 1ijp h ALA 64 N -0.74 0.01 0.22 1.87 0.00 -1.58 -2.73 119.26 116.30 1ijp h ALA 64 Ca -0.05 0.02 -0.01 0.00 0.00 0.00 0.00 54.91 54.86 1ijp h ALA 64 Cb 0.53 0.05 0.00 0.00 0.00 0.00 0.00 17.79 18.37 1ijp h ALA 64 CO 0.09 -0.51 -0.11 0.52 0.00 0.00 0.00 179.25 179.24 1ijp h MET 65 N -0.02 -0.28 -0.87 0.00 2.86 -1.67 -2.70 114.93 112.24 1ijp h MET 65 Ca 0.02 0.02 0.06 0.00 -2.06 0.00 0.00 59.70 57.74 1ijp h MET 65 Cb 0.06 0.06 -0.06 0.00 0.06 0.00 0.00 31.60 31.72 1ijp h MET 65 CO -0.05 -0.05 0.55 0.97 1.06 0.00 0.00 176.91 179.38 1ijp h ILE 66 N -0.48 1.06 -0.70 -1.22 -0.00 -1.50 -1.22 117.51 113.45 1ijp h ILE 66 Ca -0.03 -0.34 -0.01 0.00 -0.00 0.00 0.00 64.86 64.47 1ijp h ILE 66 Cb 0.36 -0.03 -0.03 0.00 -0.00 0.00 0.00 36.82 37.12 1ijp h ILE 66 CO 0.05 0.18 0.38 0.00 -0.00 0.00 0.00 178.15 178.77 1ijp h ALA 67 N 1.40 1.36 0.39 0.18 0.00 -1.56 -0.44 119.26 120.59 1ijp h ALA 67 Ca 0.38 -0.11 -0.02 0.00 0.00 0.00 0.00 54.91 55.16 1ijp h ALA 67 Cb 0.15 -0.28 0.00 0.00 0.00 0.00 0.00 17.79 17.66 1ijp h ALA 67 CO -0.17 0.53 -0.19 0.28 0.00 0.00 0.00 179.25 179.70 1ijp h VAL 68 N 0.97 0.61 -0.48 0.00 2.07 -1.05 -2.15 116.25 116.22 1ijp h VAL 68 Ca 0.25 -0.33 -0.11 0.00 0.82 0.00 0.00 66.70 67.33 1ijp h VAL 68 Cb 0.02 0.77 -0.01 0.00 -1.52 0.00 0.00 31.29 30.55 1ijp h VAL 68 CO -0.04 0.06 -0.14 1.23 0.02 0.00 0.00 177.57 178.70 1ijp h GLY 69 N -0.72 1.02 0.78 2.17 0.00 -1.27 -2.55 103.07 102.50 1ijp h GLY 69 Ca -0.05 -0.86 0.05 0.00 0.00 0.00 0.00 47.33 46.47 1ijp h GLY 69 CO 0.09 0.78 0.46 -2.00 0.00 0.00 0.00 176.54 175.87 1ijp h LEU 70 N 0.79 0.74 -0.85 3.11 7.12 -1.23 -1.80 115.31 123.19 1ijp h LEU 70 Ca 0.12 0.01 0.13 0.00 0.13 0.00 0.00 57.88 58.27 1ijp h LEU 70 Cb 0.70 -0.14 -0.14 0.00 -0.53 0.00 0.00 40.66 40.55 1ijp h LEU 70 CO 0.05 0.49 -0.40 1.23 -0.13 0.00 0.00 178.44 179.68 1ijp h GLY 71 N 0.87 -0.11 0.75 3.75 0.00 -1.26 -1.42 103.07 105.65 1ijp h GLY 71 Ca 0.32 0.53 -0.00 0.00 0.00 0.00 0.00 47.33 48.18 1ijp h GLY 71 CO -0.14 -0.18 0.00 -2.00 0.00 0.00 0.00 176.54 174.22 1ijp h LEU 72 N -0.07 0.01 -0.99 3.11 5.85 -1.30 -2.37 115.31 119.56 1ijp h LEU 72 Ca 0.28 -0.26 0.35 0.00 0.84 0.00 0.00 57.88 59.09 1ijp h LEU 72 Cb 0.57 -0.00 -0.16 0.00 0.37 0.00 0.00 40.66 41.43 1ijp h LEU 72 CO -0.87 0.27 0.49 0.22 -0.34 0.00 0.00 178.44 178.20 1ijp h TYR 73 N -0.24 0.77 0.06 1.25 3.20 -1.27 -1.86 116.97 118.88 1ijp h TYR 73 Ca 0.00 0.04 -0.27 0.00 3.14 0.00 0.00 58.73 61.64 1ijp h TYR 73 Cb 0.26 -0.17 -0.02 0.00 1.54 0.00 0.00 36.73 38.34 1ijp h TYR 73 CO 0.01 -0.31 -1.39 -0.24 -1.64 0.00 0.00 178.16 174.60 1ijp h VAL 74 N 0.17 1.28 -0.26 1.81 3.04 -1.26 -2.29 116.25 118.74 1ijp h VAL 74 Ca 0.75 -2.98 -0.02 0.00 -1.01 0.00 0.00 66.70 63.44 1ijp h VAL 74 Cb 1.79 2.73 -0.01 0.00 -2.01 0.00 0.00 31.29 33.80 1ijp h VAL 74 CO -0.69 0.81 0.08 0.24 -1.01 0.00 0.00 177.57 177.00 1ijp h MET 75 N 0.04 0.41 0.00 4.17 2.86 -1.09 -2.56 114.93 118.75 1ijp h MET 75 Ca -0.18 -0.09 0.00 0.00 -2.06 0.00 0.00 59.70 57.38 1ijp h MET 75 Cb 1.94 -0.06 0.00 0.00 0.06 0.00 0.00 31.60 33.54 1ijp h MET 75 CO 0.14 0.48 0.00 0.34 1.06 0.00 0.00 176.91 178.93 1ijp n PHE 76 N -4.73 0.63 -2.86 -0.22 7.35 -0.73 -5.00 117.46 111.90 1ijp n PHE 76 Ca -0.03 0.24 -0.11 0.00 -0.76 0.00 0.00 57.45 56.79 1ijp n PHE 76 Cb 0.16 -0.88 0.06 0.00 0.35 0.00 0.00 39.48 39.16 1ijp n PHE 76 CO 0.00 0.00 0.00 0.00 -0.76 0.00 0.00 176.76 176.00 1ijp n ALA 77 N -1.71 -1.79 -3.66 3.13 0.00 -0.91 -4.30 120.51 111.27 1ijp n ALA 77 Ca 0.03 0.05 -0.31 0.00 0.00 0.00 0.00 53.44 53.22 1ijp n ALA 77 Cb 0.24 -3.55 0.02 0.00 0.00 0.00 0.00 19.45 16.15 1ijp n ALA 77 CO 0.00 0.00 0.00 1.55 0.00 0.00 0.00 177.50 179.05 1ijp n VAL 78 N -2.93 -3.68 -1.44 0.00 3.14 -0.92 -5.03 118.33 107.47 1ijp n VAL 78 Ca -0.10 0.03 0.00 0.00 -2.96 0.00 0.00 64.34 61.31 1ijp n VAL 78 Cb 0.60 -3.25 0.00 0.00 -1.06 0.00 0.00 33.84 30.13 1ijp n VAL 78 CO 0.00 0.00 0.00 0.00 -6.46 0.00 0.00 176.83 170.37