#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1pug h MET 17 N 0.00 0.53 -0.01 2.61 -0.00 -2.04 -3.28 114.93 112.73 1pug h MET 17 Ca 0.00 -0.04 0.00 0.00 -0.00 0.00 0.00 59.70 59.66 1pug h MET 17 Cb 0.00 -0.11 0.00 0.00 -0.00 0.00 0.00 31.60 31.49 1pug h MET 17 CO 0.00 0.38 -0.15 0.94 -0.00 0.00 0.00 176.91 178.08 1pug n GLN 18 N -4.45 1.34 0.02 -0.10 7.27 -1.26 -1.49 117.38 118.72 1pug n GLN 18 Ca 0.03 -0.86 -0.03 0.00 0.07 0.00 0.00 57.00 56.21 1pug n GLN 18 Cb 0.09 -1.48 -0.10 0.00 2.41 0.00 0.00 30.24 31.16 1pug n GLN 18 CO 0.00 0.00 0.00 0.93 0.07 0.00 0.00 177.06 178.06 1pug h GLU 19 N 2.11 0.00 0.00 3.69 5.08 -2.00 -3.32 114.58 120.14 1pug h GLU 19 Ca 0.00 0.00 -0.05 0.00 -1.00 0.00 0.00 59.36 58.31 1pug h GLU 19 Cb 0.57 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.82 1pug h GLU 19 CO 0.00 0.38 -0.79 0.87 -1.00 0.00 0.00 179.01 178.47 1pug h LYS 20 N 0.00 0.00 0.00 2.33 1.57 -1.62 -2.07 116.57 116.79 1pug h LYS 20 Ca -0.19 0.00 -0.02 0.00 -1.87 0.00 0.00 60.65 58.57 1pug h LYS 20 Cb 1.71 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 34.02 1pug h LYS 20 CO 0.06 0.12 -0.29 0.52 -0.57 0.00 0.00 179.45 179.29 1pug h MET 21 N 0.00 0.00 0.00 3.15 2.86 -1.42 -2.98 114.93 116.54 1pug h MET 21 Ca -0.03 0.00 -0.30 0.00 -2.06 0.00 0.00 59.70 57.31 1pug h MET 21 Cb 1.17 0.00 -0.05 0.00 0.06 0.00 0.00 31.60 32.77 1pug h MET 21 CO 0.02 0.08 -1.76 1.04 1.06 0.00 0.00 176.91 177.35 1pug n GLN 22 N -3.04 0.64 0.01 1.72 6.02 -1.22 -2.89 117.38 118.62 1pug n GLN 22 Ca 0.03 0.28 -0.06 0.00 -0.01 0.00 0.00 57.00 57.23 1pug n GLN 22 Cb 0.57 -1.77 0.14 0.00 1.02 0.00 0.00 30.24 30.19 1pug n GLN 22 CO 0.00 0.00 0.00 -0.22 -1.01 0.00 0.00 177.06 175.83 1pug h LYS 23 N 0.00 0.51 -0.08 -1.09 3.64 -1.46 -3.01 116.57 115.09 1pug h LYS 23 Ca -0.30 -0.24 -0.08 0.00 -1.27 0.00 0.00 60.65 58.75 1pug h LYS 23 Cb 2.03 -0.01 -0.01 0.00 -0.41 0.00 0.00 32.23 33.83 1pug h LYS 23 CO 0.08 0.81 -0.33 1.98 -2.27 0.00 0.00 179.45 179.71 1pug h MET 24 N 0.43 0.16 0.74 1.90 4.05 -1.63 -2.42 114.93 118.16 1pug h MET 24 Ca 0.04 -0.06 -0.03 0.00 -0.28 0.00 0.00 59.70 59.37 1pug h MET 24 Cb 0.84 -0.01 0.00 0.00 -0.80 0.00 0.00 31.60 31.63 1pug h MET 24 CO 0.07 0.48 -0.40 0.37 0.23 0.00 0.00 176.91 177.66 1pug h GLN 25 N 0.14 -1.01 -0.90 0.39 4.15 -1.42 -1.98 115.11 114.48 1pug h GLN 25 Ca 0.02 0.07 0.19 0.00 0.77 0.00 0.00 58.65 59.69 1pug h GLN 25 Cb 0.66 0.23 -0.11 0.00 0.21 0.00 0.00 27.48 28.47 1pug h GLN 25 CO 0.05 -0.68 0.46 0.93 -1.93 0.00 0.00 178.83 177.66 1pug h GLU 26 N -1.05 0.54 -0.48 1.69 5.08 -1.56 -0.34 114.58 118.47 1pug h GLU 26 Ca -0.10 -0.03 -0.06 0.00 -1.00 0.00 0.00 59.36 58.17 1pug h GLU 26 Cb 0.82 -0.12 -0.02 0.00 0.50 0.00 0.00 28.75 29.93 1pug h GLU 26 CO 0.14 0.36 0.06 1.49 -1.00 0.00 0.00 179.01 180.05 1pug h GLU 27 N 0.56 0.75 -0.00 2.33 4.81 -1.31 -2.85 114.58 118.86 1pug h GLU 27 Ca 0.53 -0.17 -0.11 0.00 -0.13 0.00 0.00 59.36 59.47 1pug h GLU 27 Cb 0.87 -0.10 0.01 0.00 0.63 0.00 0.00 28.75 30.16 1pug h GLU 27 CO -0.43 0.73 -0.44 0.82 -0.73 0.00 0.00 179.01 178.96 1pug h ILE 28 N 0.72 1.48 -1.29 2.32 2.04 -0.32 -2.49 117.51 119.97 1pug h ILE 28 Ca 0.15 -2.01 0.37 0.00 1.00 0.00 0.00 64.86 64.38 1pug h ILE 28 Cb 0.36 2.66 -0.08 0.00 -0.74 0.00 0.00 36.82 39.02 1pug h ILE 28 CO 0.01 0.57 0.89 0.00 0.00 0.00 0.00 178.15 179.62 1pug h ALA 29 N 0.30 2.94 -0.00 1.87 0.00 -1.19 -1.46 119.26 121.72 1pug h ALA 29 Ca -0.05 0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.86 1pug h ALA 29 Cb 1.17 0.10 0.00 0.00 0.00 0.00 0.00 17.79 19.06 1pug h ALA 29 CO 0.09 -1.38 -0.69 1.04 0.00 0.00 0.00 179.25 178.30 1pug n GLN 30 N -4.35 1.27 -1.68 0.00 6.02 -1.08 -3.46 117.38 114.10 1pug n GLN 30 Ca 0.30 -0.29 -0.30 0.00 -0.01 0.00 0.00 57.00 56.70 1pug n GLN 30 Cb 1.30 -1.34 0.06 0.00 1.02 0.00 0.00 30.24 31.28 1pug n GLN 30 CO 0.00 0.00 0.00 -0.51 -1.01 0.00 0.00 177.06 175.54 1pug s LEU 31 N -2.63 2.84 0.00 1.08 1.43 -0.57 -4.86 118.68 115.97 1pug s LEU 31 Ca 0.10 1.32 0.02 0.00 -1.03 0.00 0.00 54.13 54.54 1pug s LEU 31 Cb 0.14 -4.07 -0.01 0.00 0.03 0.00 0.00 46.19 42.28 1pug s LEU 31 CO 0.64 -1.59 -0.08 -1.61 0.23 0.00 0.00 176.35 173.94 1pug s GLU 32 N -5.20 0.59 0.25 1.70 2.02 -1.26 -1.44 118.70 115.36 1pug s GLU 32 Ca 0.59 -0.33 0.07 0.00 0.02 0.00 0.00 54.97 55.33 1pug s GLU 32 Cb -0.13 -0.55 -0.05 0.00 0.10 0.00 0.00 34.13 33.49 1pug s GLU 32 CO 0.54 0.15 -0.10 0.14 0.02 0.00 0.00 175.26 176.00 1pug s VAL 33 N -0.32 1.73 -0.24 2.63 -7.23 -0.25 -4.98 120.40 111.73 1pug s VAL 33 Ca 0.02 -2.18 0.00 0.00 -1.81 0.00 0.00 61.98 58.01 1pug s VAL 33 Cb -0.04 -2.28 0.04 0.00 0.56 0.00 0.00 36.38 34.66 1pug s VAL 33 CO -0.00 -0.42 -0.09 0.42 -0.31 0.00 0.00 175.10 174.69 1pug s THR 34 N -2.97 2.54 0.35 5.32 -4.23 -1.26 -1.30 115.64 114.10 1pug s THR 34 Ca 0.27 -1.21 -0.17 0.00 -1.18 0.00 0.00 61.69 59.41 1pug s THR 34 Cb 0.01 -2.32 -0.09 0.00 1.34 0.00 0.00 72.50 71.44 1pug s THR 34 CO 0.10 0.17 0.79 -0.83 -0.54 0.00 0.00 174.62 174.31 1pug s GLY 35 N 1.25 2.35 0.05 3.99 0.00 0.17 -4.81 107.32 110.32 1pug s GLY 35 Ca -0.02 0.13 -0.01 0.00 0.00 0.00 0.00 44.72 44.83 1pug s GLY 35 CO -0.06 0.36 -0.03 -0.54 0.00 0.00 0.00 173.10 172.83 1pug s GLU 36 N -3.01 0.59 -0.06 2.90 2.02 -1.26 -0.86 118.70 119.02 1pug s GLU 36 Ca 0.56 -1.16 -0.20 0.00 0.02 0.00 0.00 54.97 54.19 1pug s GLU 36 Cb -0.10 0.16 0.04 0.00 0.10 0.00 0.00 34.13 34.33 1pug s GLU 36 CO 0.16 -0.09 0.46 -1.12 0.02 0.00 0.00 175.26 174.69 1pug s SER 37 N -2.75 -0.40 0.65 -0.19 0.01 -1.00 -4.56 113.70 105.45 1pug s SER 37 Ca 0.05 0.48 0.00 0.00 1.31 0.00 0.00 55.95 57.79 1pug s SER 37 Cb 0.06 0.54 0.00 0.00 0.21 0.00 0.00 66.02 66.83 1pug s SER 37 CO -0.08 -0.43 0.00 0.61 0.41 0.00 0.00 173.24 173.75 1pug n GLY 38 N 1.54 0.55 2.48 3.44 0.00 -1.26 -2.12 105.19 109.81 1pug n GLY 38 Ca -0.19 -0.76 -0.27 0.00 0.00 0.00 0.00 46.02 44.81 1pug n GLY 38 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1pug n ALA 39 N 9.27 3.45 -0.98 4.61 0.00 -1.26 -4.54 120.51 131.06 1pug n ALA 39 Ca 0.00 -4.26 0.00 0.00 0.00 0.00 0.00 53.44 49.18 1pug n ALA 39 Cb 0.00 -0.90 0.00 0.00 0.00 0.00 0.00 19.45 18.55 1pug n ALA 39 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1pug n GLY 40 N 1.43 0.36 0.25 0.00 0.00 -0.90 -4.94 105.19 101.39 1pug n GLY 40 Ca 0.26 0.00 0.12 0.00 0.00 0.00 0.00 46.02 46.40 1pug n GLY 40 CO 0.00 0.00 0.00 1.41 0.00 0.00 0.00 173.32 174.73 1pug h LEU 41 N 0.00 0.00 -8.24 0.99 3.38 -1.70 -3.39 115.31 106.35 1pug h LEU 41 Ca 0.00 0.00 -0.62 0.00 0.09 0.00 0.00 57.88 57.35 1pug h LEU 41 Cb 0.32 0.00 -0.33 0.00 0.09 0.00 0.00 40.66 40.74 1pug h LEU 41 CO 0.00 0.15 -0.86 -0.69 0.09 0.00 0.00 178.44 177.14 1pug s VAL 42 N -3.97 1.73 -0.01 1.22 1.01 -1.09 -0.45 120.40 118.85 1pug s VAL 42 Ca -0.02 -0.84 0.01 0.00 0.00 0.00 0.00 61.98 61.14 1pug s VAL 42 Cb 0.12 -1.51 0.00 0.00 0.00 0.00 0.00 36.38 34.99 1pug s VAL 42 CO 0.60 0.49 -0.04 -0.54 0.00 0.00 0.00 175.10 175.61 1pug s LYS 43 N 0.36 0.34 -0.10 2.72 1.02 0.03 -2.38 119.74 121.74 1pug s LYS 43 Ca -0.15 -0.12 0.01 0.00 0.02 0.00 0.00 55.97 55.73 1pug s LYS 43 Cb -0.16 -0.36 0.02 0.00 -0.52 0.00 0.00 37.83 36.81 1pug s LYS 43 CO 0.06 0.05 -0.12 0.08 -0.92 0.00 0.00 175.35 174.50 1pug s VAL 44 N 0.07 1.29 -0.21 3.17 1.01 -0.04 -0.06 120.40 125.63 1pug s VAL 44 Ca -0.00 -0.51 -0.08 0.00 0.00 0.00 0.00 61.98 61.38 1pug s VAL 44 Cb -0.04 -1.21 -0.04 0.00 0.00 0.00 0.00 36.38 35.10 1pug s VAL 44 CO -0.00 0.40 0.09 -0.89 0.00 0.00 0.00 175.10 174.70 1pug s THR 45 N 1.12 4.85 0.02 3.92 2.01 0.29 -0.65 115.64 127.20 1pug s THR 45 Ca -0.05 -0.00 0.02 0.00 0.31 0.00 0.00 61.69 61.97 1pug s THR 45 Cb -0.14 -3.23 -0.01 0.00 0.01 0.00 0.00 72.50 69.13 1pug s THR 45 CO -0.03 0.40 -0.07 0.27 -0.69 0.00 0.00 174.62 174.51 1pug s ILE 46 N 0.82 0.51 0.81 1.82 -4.36 -0.42 -0.67 121.20 119.71 1pug s ILE 46 Ca 0.05 -0.59 -0.06 0.00 -0.26 0.00 0.00 60.65 59.78 1pug s ILE 46 Cb -0.13 -0.50 0.15 0.00 1.25 0.00 0.00 42.46 43.23 1pug s ILE 46 CO 0.02 -0.07 1.11 0.54 0.24 0.00 0.00 174.94 176.78 1pug s ASN 47 N -0.73 3.91 0.27 4.36 2.20 -0.61 -1.10 114.94 123.25 1pug s ASN 47 Ca -0.02 -0.16 0.25 0.00 -0.94 0.00 0.00 52.86 51.99 1pug s ASN 47 Cb -0.05 -0.09 0.88 0.00 -2.00 0.00 0.00 41.25 39.98 1pug s ASN 47 CO 0.00 -2.17 1.75 1.23 -2.94 0.00 0.00 177.10 174.97 1pug h GLY 48 N -0.92 0.00 -0.67 0.45 0.00 -1.08 0.13 103.07 100.98 1pug h GLY 48 Ca -0.39 0.00 0.00 0.00 0.00 0.00 0.00 47.33 46.94 1pug h GLY 48 CO 0.39 0.00 0.00 0.00 0.00 0.00 0.00 176.54 176.93 1pug n ALA 49 N -1.83 2.53 -2.74 3.60 0.00 -1.24 -4.54 120.51 116.30 1pug n ALA 49 Ca 0.04 -0.24 -0.20 0.00 0.00 0.00 0.00 53.44 53.03 1pug n ALA 49 Cb 0.35 -1.00 0.02 0.00 0.00 0.00 0.00 19.45 18.82 1pug n ALA 49 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1pug n HIS 50 N -0.08 -1.49 -3.29 0.00 8.25 0.44 -4.98 115.22 114.08 1pug n HIS 50 Ca 0.04 0.30 -0.40 0.00 -0.26 0.00 0.00 57.72 57.41 1pug n HIS 50 Cb 0.17 -4.09 -0.08 0.00 1.12 0.00 0.00 29.99 27.11 1pug n HIS 50 CO 0.00 0.00 0.00 1.21 0.64 0.00 0.00 176.34 178.19 1pug s ASN 51 N -2.49 6.39 -0.09 0.41 3.84 -1.26 -4.92 114.94 116.82 1pug s ASN 51 Ca 0.17 0.46 -0.30 0.00 0.21 0.00 0.00 52.86 53.41 1pug s ASN 51 Cb -0.08 -2.26 -0.03 0.00 -0.55 0.00 0.00 41.25 38.34 1pug s ASN 51 CO 0.21 -0.24 1.22 0.00 -2.79 0.00 0.00 177.10 175.50 1pug n ARG 53 N 5.62 0.65 -3.64 0.00 5.12 0.15 -4.97 116.66 119.59 1pug n ARG 53 Ca 0.12 -0.15 -0.08 0.00 -1.93 0.00 0.00 57.85 55.81 1pug n ARG 53 Cb 0.46 -1.46 -0.07 0.00 -1.16 0.00 0.00 32.46 30.23 1pug n ARG 53 CO 0.00 0.00 0.00 0.50 -1.93 0.00 0.00 177.63 176.20 1pug s ARG 54 N -3.21 0.50 -0.07 5.56 3.52 -1.16 -4.98 118.95 119.12 1pug s ARG 54 Ca -0.07 0.66 0.04 0.00 -0.13 0.00 0.00 55.73 56.23 1pug s ARG 54 Cb 0.11 0.21 -0.02 0.00 -1.56 0.00 0.00 34.95 33.70 1pug s ARG 54 CO 0.79 -0.07 -0.18 0.08 -0.81 0.00 0.00 175.30 175.11 1pug s VAL 55 N 0.53 2.70 -0.14 7.11 1.01 -1.26 -0.55 120.40 129.81 1pug s VAL 55 Ca -0.00 -0.83 -0.01 0.00 0.00 0.00 0.00 61.98 61.14 1pug s VAL 55 Cb -0.05 -2.05 0.04 0.00 0.00 0.00 0.00 36.38 34.32 1pug s VAL 55 CO -0.08 0.57 -0.04 -1.61 0.00 0.00 0.00 175.10 173.93 1pug s GLU 56 N -0.31 1.25 -0.17 2.72 2.02 0.91 -5.02 118.70 120.10 1pug s GLU 56 Ca 0.02 -0.34 0.01 0.00 0.02 0.00 0.00 54.97 54.68 1pug s GLU 56 Cb -0.13 -1.74 0.02 0.00 0.10 0.00 0.00 34.13 32.39 1pug s GLU 56 CO 0.02 -0.39 -0.16 0.42 0.02 0.00 0.00 175.26 175.18 1pug s ILE 57 N 1.73 1.75 0.35 -1.63 1.01 -1.26 -0.79 121.20 122.36 1pug s ILE 57 Ca 0.02 -0.78 -0.29 0.00 0.00 0.00 0.00 60.65 59.60 1pug s ILE 57 Cb -0.14 -1.64 -0.11 0.00 0.01 0.00 0.00 42.46 40.57 1pug s ILE 57 CO -0.07 0.45 1.49 -0.67 0.00 0.00 0.00 174.94 176.14 1pug n ASP 58 N 4.71 3.70 -0.07 3.58 -0.08 0.40 -4.92 116.55 123.86 1pug n ASP 58 Ca -0.18 1.21 0.16 0.00 -1.51 0.00 0.00 54.79 54.46 1pug n ASP 58 Cb 0.50 -1.60 0.57 0.00 2.34 0.00 0.00 41.12 42.93 1pug n ASP 58 CO 0.00 0.00 0.00 -0.65 0.12 0.00 0.00 177.20 176.67 1pug h PRO 59 N 3.37 0.26 0.00 -0.67 0.11 -2.00 -2.53 132.00 130.54 1pug h PRO 59 Ca -0.49 -0.02 -0.01 0.00 0.11 0.00 0.00 66.00 65.60 1pug h PRO 59 Cb 1.24 -0.06 -0.00 0.00 0.11 0.00 0.00 31.00 32.29 1pug h PRO 59 CO 0.68 0.17 -0.03 0.66 -0.21 0.00 0.00 178.00 179.27 1pug h SER 60 N 0.26 0.00 0.33 -2.05 4.64 -1.98 -1.54 113.55 113.21 1pug h SER 60 Ca 0.29 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.61 1pug h SER 60 Cb 0.79 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.88 1pug h SER 60 CO -0.06 0.03 0.00 0.18 -0.87 0.00 0.00 176.83 176.11 1pug n LEU 61 N -4.05 0.00 -0.00 5.97 4.77 -0.95 -2.98 117.00 119.76 1pug n LEU 61 Ca -0.03 0.19 -0.09 0.00 -0.03 0.00 0.00 56.01 56.05 1pug n LEU 61 Cb 0.12 -0.19 -0.14 0.00 -2.33 0.00 0.00 43.42 40.88 1pug n LEU 61 CO 0.30 -0.03 -0.44 -0.07 -1.33 0.00 0.00 177.39 175.83 1pug h LEU 62 N 0.00 0.04 0.00 2.23 3.38 -1.43 -3.37 115.31 116.17 1pug h LEU 62 Ca 0.00 -0.08 0.00 0.00 0.09 0.00 0.00 57.88 57.89 1pug h LEU 62 Cb 0.16 -0.01 0.00 0.00 0.09 0.00 0.00 40.66 40.90 1pug h LEU 62 CO 0.00 1.07 0.00 -0.62 0.09 0.00 0.00 178.44 178.98 1pug n GLU 63 N -3.13 0.00 -1.29 1.13 -0.58 -1.16 -4.26 120.64 111.36 1pug n GLU 63 Ca -0.15 0.13 0.03 0.00 -0.42 0.00 0.00 57.16 56.74 1pug n GLU 63 Cb 1.04 -0.34 0.01 0.00 -0.57 0.00 0.00 31.44 31.58 1pug n GLU 63 CO 0.00 0.00 0.00 -0.25 -0.48 0.00 0.00 177.13 176.40 1pug n ASP 64 N -0.43 0.72 -2.28 1.62 8.00 -1.26 -5.02 116.55 117.91 1pug n ASP 64 Ca 0.00 -1.99 -0.30 0.00 0.71 0.00 0.00 54.79 53.21 1pug n ASP 64 Cb 0.00 -0.25 0.12 0.00 -0.02 0.00 0.00 41.12 40.97 1pug n ASP 64 CO 0.00 0.00 0.00 0.47 -0.39 0.00 0.00 177.20 177.28 1pug n ASP 65 N 0.38 6.06 0.25 -2.24 8.00 -1.26 -4.88 116.55 122.87 1pug n ASP 65 Ca 0.03 -3.72 -0.15 0.00 0.71 0.00 0.00 54.79 51.66 1pug n ASP 65 Cb 1.04 -0.91 -0.08 0.00 -0.02 0.00 0.00 41.12 41.14 1pug n ASP 65 CO 0.00 0.00 0.00 0.50 -0.39 0.00 0.00 177.20 177.31 1pug h LYS 66 N 1.59 -0.59 0.00 -1.24 3.64 -1.91 0.30 116.57 118.36 1pug h LYS 66 Ca 0.62 0.04 -0.03 0.00 -1.27 0.00 0.00 60.65 60.00 1pug h LYS 66 Cb 1.65 0.13 -0.00 0.00 -0.41 0.00 0.00 32.23 33.60 1pug h LYS 66 CO 1.39 -0.34 -0.17 1.05 -2.27 0.00 0.00 179.45 179.11 1pug h GLU 67 N -0.72 0.00 0.22 1.90 -0.00 -1.99 -0.81 114.58 113.18 1pug h GLU 67 Ca -0.06 0.00 -0.01 0.00 -0.00 0.00 0.00 59.36 59.29 1pug h GLU 67 Cb 0.52 0.00 0.00 0.00 -0.00 0.00 0.00 28.75 29.27 1pug h GLU 67 CO 0.10 0.17 -0.11 0.52 -0.00 0.00 0.00 179.01 179.69 1pug h MET 68 N 0.00 -0.29 -0.30 1.06 2.86 -1.55 -2.31 114.93 114.40 1pug h MET 68 Ca -0.00 0.02 0.04 0.00 -2.06 0.00 0.00 59.70 57.70 1pug h MET 68 Cb 0.71 0.06 -0.04 0.00 0.06 0.00 0.00 31.60 32.40 1pug h MET 68 CO 0.02 -0.14 0.07 1.25 1.06 0.00 0.00 176.91 179.17 1pug h LEU 69 N -0.36 0.03 -0.63 1.22 5.85 -0.14 0.04 115.31 121.32 1pug h LEU 69 Ca -0.03 0.04 0.07 0.00 0.84 0.00 0.00 57.88 58.81 1pug h LEU 69 Cb 0.28 0.06 -0.06 0.00 0.37 0.00 0.00 40.66 41.30 1pug h LEU 69 CO 0.05 0.05 0.31 -0.33 -0.34 0.00 0.00 178.44 178.19 1pug h GLU 70 N 0.18 0.55 -0.44 1.25 5.08 -1.13 -1.36 114.58 118.72 1pug h GLU 70 Ca 0.14 -0.03 -0.10 0.00 -1.00 0.00 0.00 59.36 58.36 1pug h GLU 70 Cb 0.14 -0.12 -0.02 0.00 0.50 0.00 0.00 28.75 29.25 1pug h GLU 70 CO -0.17 0.36 -0.15 0.22 -1.00 0.00 0.00 179.01 178.27 1pug h ASP 71 N 0.57 0.81 0.61 1.42 -0.00 -1.02 -2.18 116.42 116.64 1pug h ASP 71 Ca 0.30 -0.26 -0.09 0.00 -0.00 0.00 0.00 57.03 56.97 1pug h ASP 71 Cb 0.27 -0.22 -0.01 0.00 -0.00 0.00 0.00 39.33 39.36 1pug h ASP 71 CO -0.23 0.96 -0.44 -0.07 -0.00 0.00 0.00 179.24 179.47 1pug h LEU 72 N 0.73 0.00 -0.04 2.28 3.38 -0.01 -1.95 115.31 119.69 1pug h LEU 72 Ca 0.11 0.00 -0.02 0.00 0.09 0.00 0.00 57.88 58.06 1pug h LEU 72 Cb 0.65 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.40 1pug h LEU 72 CO 0.05 0.44 -0.05 0.58 0.09 0.00 0.00 178.44 179.54 1pug h VAL 73 N 0.00 1.39 -0.61 1.22 2.07 -1.00 -0.43 116.25 118.89 1pug h VAL 73 Ca -0.00 -1.25 0.03 0.00 0.82 0.00 0.00 66.70 66.30 1pug h VAL 73 Cb 0.87 2.13 -0.04 0.00 -1.52 0.00 0.00 31.29 32.72 1pug h VAL 73 CO 0.06 0.34 0.37 0.00 0.02 0.00 0.00 177.57 178.36 1pug h ALA 74 N 0.52 0.80 -0.85 1.67 0.00 -1.37 -1.11 119.26 118.91 1pug h ALA 74 Ca 0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 54.91 54.90 1pug h ALA 74 Cb 0.57 -0.18 -0.04 0.00 0.00 0.00 0.00 17.79 18.14 1pug h ALA 74 CO 0.01 0.10 0.53 0.00 0.00 0.00 0.00 179.25 179.90 1pug h ALA 75 N 1.27 1.09 -0.33 0.00 0.00 -1.23 0.31 119.26 120.37 1pug h ALA 75 Ca 0.25 -0.08 -0.00 0.00 0.00 0.00 0.00 54.91 55.07 1pug h ALA 75 Cb 0.04 -0.34 -0.02 0.00 0.00 0.00 0.00 17.79 17.47 1pug h ALA 75 CO -0.11 0.53 0.20 0.00 0.00 0.00 0.00 179.25 179.87 1pug h ALA 76 N 1.29 0.42 -0.64 0.00 0.00 -0.47 0.16 119.26 120.02 1pug h ALA 76 Ca 0.31 -0.05 0.04 0.00 0.00 0.00 0.00 54.91 55.21 1pug h ALA 76 Cb -0.07 -0.13 -0.05 0.00 0.00 0.00 0.00 17.79 17.54 1pug h ALA 76 CO -0.06 -0.08 0.37 0.74 0.00 0.00 0.00 179.25 180.22 1pug h PHE 77 N 0.43 0.69 -0.70 0.00 0.05 -0.77 -0.34 116.94 116.29 1pug h PHE 77 Ca 0.12 0.02 -0.04 0.00 3.82 0.00 0.00 57.97 61.89 1pug h PHE 77 Cb 0.01 -0.22 -0.03 0.00 2.00 0.00 0.00 35.95 37.71 1pug h PHE 77 CO -0.04 0.37 0.27 -0.91 -0.18 0.00 0.00 178.31 177.81 1pug h ASN 78 N 0.72 0.96 -0.61 2.17 2.35 -0.61 0.09 115.58 120.64 1pug h ASN 78 Ca 0.27 -0.15 -0.09 0.00 -0.55 0.00 0.00 56.30 55.78 1pug h ASN 78 Cb 0.09 -0.25 -0.02 0.00 0.05 0.00 0.00 38.32 38.19 1pug h ASN 78 CO -0.14 0.87 0.01 -0.78 -1.65 0.00 0.00 177.43 175.74 1pug h ASP 79 N 1.02 1.05 -0.18 5.81 -0.00 -0.29 -2.33 116.42 121.50 1pug h ASP 79 Ca 0.23 -0.30 -0.04 0.00 -0.00 0.00 0.00 57.03 56.92 1pug h ASP 79 Cb 0.22 -0.28 -0.01 0.00 -0.00 0.00 0.00 39.33 39.26 1pug h ASP 79 CO -0.02 1.09 -0.04 0.00 -0.00 0.00 0.00 179.24 180.27 1pug h ALA 80 N 0.99 0.25 -0.53 -0.78 0.00 -0.68 -1.51 119.26 117.01 1pug h ALA 80 Ca 0.18 -0.24 0.09 0.00 0.00 0.00 0.00 54.91 54.93 1pug h ALA 80 Cb 0.55 -0.06 -0.07 0.00 0.00 0.00 0.00 17.79 18.20 1pug h ALA 80 CO 0.03 0.01 0.15 0.00 0.00 0.00 0.00 179.25 179.44 1pug h ALA 81 N 0.73 0.64 -0.70 0.00 0.00 -0.84 -0.09 119.26 118.99 1pug h ALA 81 Ca 0.05 0.10 -0.02 0.00 0.00 0.00 0.00 54.91 55.03 1pug h ALA 81 Cb 0.48 0.11 -0.03 0.00 0.00 0.00 0.00 17.79 18.34 1pug h ALA 81 CO 0.02 -0.26 0.37 0.00 0.00 0.00 0.00 179.25 179.37 1pug h ARG 82 N 0.30 0.98 -0.65 0.00 3.08 -1.35 -0.72 114.38 116.02 1pug h ARG 82 Ca 0.27 -0.12 -0.06 0.00 0.07 0.00 0.00 59.98 60.14 1pug h ARG 82 Cb 0.35 -0.19 -0.03 0.00 0.08 0.00 0.00 29.97 30.18 1pug h ARG 82 CO -0.32 0.74 0.15 0.00 -1.07 0.00 0.00 179.97 179.48 1pug h ARG 83 N 0.99 1.05 -0.35 0.04 3.08 -0.60 -1.95 114.38 116.63 1pug h ARG 83 Ca 0.25 -0.25 0.03 0.00 0.07 0.00 0.00 59.98 60.07 1pug h ARG 83 Cb 0.06 -0.14 -0.03 0.00 0.08 0.00 0.00 29.97 29.94 1pug h ARG 83 CO -0.04 0.94 0.16 0.82 -1.07 0.00 0.00 179.97 180.78 1pug h ILE 84 N 0.97 0.95 -0.08 2.04 2.04 -0.20 -1.47 117.51 121.76 1pug h ILE 84 Ca 0.20 -0.11 0.04 0.00 1.00 0.00 0.00 64.86 65.99 1pug h ILE 84 Cb 0.37 0.60 -0.05 0.00 -0.74 0.00 0.00 36.82 36.99 1pug h ILE 84 CO 0.00 0.06 -0.25 -0.33 0.00 0.00 0.00 178.15 177.64 1pug h GLU 85 N 0.33 -0.33 -0.59 2.37 5.08 -1.01 -0.66 114.58 119.77 1pug h GLU 85 Ca 0.15 0.02 0.14 0.00 -1.00 0.00 0.00 59.36 58.67 1pug h GLU 85 Cb 0.09 0.07 -0.03 0.00 0.50 0.00 0.00 28.75 29.38 1pug h GLU 85 CO -0.12 -0.22 0.41 1.49 -1.00 0.00 0.00 179.01 179.57 1pug h GLU 86 N -0.34 0.20 0.04 2.33 4.81 -1.24 -1.85 114.58 118.54 1pug h GLU 86 Ca 0.09 -0.01 -0.28 0.00 -0.13 0.00 0.00 59.36 59.02 1pug h GLU 86 Cb 0.46 -0.05 -0.03 0.00 0.63 0.00 0.00 28.75 29.77 1pug h GLU 86 CO -0.28 0.13 -1.53 1.15 -0.73 0.00 0.00 179.01 177.75 1pug h THR 87 N 0.21 1.09 -0.53 0.32 2.02 -0.89 -2.89 112.91 112.24 1pug h THR 87 Ca 0.28 -2.85 -0.10 0.00 0.77 0.00 0.00 66.41 64.51 1pug h THR 87 Cb 0.83 2.60 -0.02 0.00 -1.74 0.00 0.00 68.15 69.83 1pug h THR 87 CO -0.05 0.71 -0.08 1.56 0.37 0.00 0.00 175.52 178.03 1pug h GLN 88 N 0.02 0.99 0.06 6.66 4.20 -0.78 -2.16 115.11 124.09 1pug h GLN 88 Ca -0.23 -0.35 -0.00 0.00 0.06 0.00 0.00 58.65 58.13 1pug h GLN 88 Cb 1.96 -0.07 0.00 0.00 0.30 0.00 0.00 27.48 29.67 1pug h GLN 88 CO 0.11 1.03 -0.03 0.87 -0.67 0.00 0.00 178.83 180.14 1pug h LYS 89 N 0.86 -0.08 -0.89 1.46 1.57 -1.47 -3.11 116.57 114.91 1pug h LYS 89 Ca 0.14 0.01 0.00 0.00 -1.87 0.00 0.00 60.65 58.93 1pug h LYS 89 Cb 0.63 0.02 0.00 0.00 0.08 0.00 0.00 32.23 32.96 1pug h LYS 89 CO 0.04 -0.06 0.00 -0.85 -0.57 0.00 0.00 179.45 178.02 1pug n GLU 90 N -2.31 0.66 -1.20 3.15 0.28 -1.09 -0.88 120.64 119.26 1pug n GLU 90 Ca -0.01 0.00 -0.17 0.00 -0.16 0.00 0.00 57.16 56.82 1pug n GLU 90 Cb 0.04 -1.28 0.14 0.00 1.43 0.00 0.00 31.44 31.77 1pug n GLU 90 CO 0.00 0.00 0.00 1.17 -0.16 0.00 0.00 177.13 178.14 1pug n LYS 91 N 0.33 2.37 -2.13 3.44 3.00 -0.81 -4.39 118.16 119.97 1pug n LYS 91 Ca 0.00 -3.35 -0.25 0.00 -0.00 0.00 0.00 58.31 54.71 1pug n LYS 91 Cb 0.22 -2.05 0.02 0.00 0.00 0.00 0.00 35.03 33.21 1pug n LYS 91 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 177.40 176.07 1pug n MET 92 N -1.02 3.55 0.21 1.64 2.81 -0.06 -4.51 117.12 119.74 1pug n MET 92 Ca 0.46 -4.24 0.06 0.00 -1.81 0.00 0.00 57.70 52.17 1pug n MET 92 Cb 1.07 -2.27 0.56 0.00 -0.71 0.00 0.00 33.22 31.87 1pug n MET 92 CO 0.00 0.00 0.00 0.00 1.51 0.00 0.00 175.97 177.48 1pug h ALA 93 N 2.29 1.85 0.10 3.04 0.00 -1.82 -3.31 119.26 121.41 1pug h ALA 93 Ca 0.36 -0.06 -0.00 0.00 0.00 0.00 0.00 54.91 55.20 1pug h ALA 93 Cb 1.35 -0.03 -0.00 0.00 0.00 0.00 0.00 17.79 19.10 1pug h ALA 93 CO 0.80 0.12 -0.08 0.77 0.00 0.00 0.00 179.25 180.86 1pug h SER 94 N 0.09 -0.22 -0.02 0.00 0.02 -1.96 -3.55 113.55 107.91 1pug h SER 94 Ca 0.02 0.02 0.00 0.00 -0.84 0.00 0.00 61.79 60.99 1pug h SER 94 Cb 0.11 0.07 0.00 0.00 0.14 0.00 0.00 62.40 62.71 1pug h SER 94 CO 0.00 -0.12 0.00 0.52 -1.14 0.00 0.00 176.83 176.10