#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1pug s GLU 19 N 0.00 3.86 0.00 -1.09 -6.30 -1.26 -4.93 118.70 108.99 1pug s GLU 19 Ca 0.00 -0.40 0.15 0.00 -2.50 0.00 0.00 54.97 52.22 1pug s GLU 19 Cb 0.00 -3.17 0.24 0.00 0.00 0.00 0.00 34.13 31.20 1pug s GLU 19 CO 0.00 0.19 1.08 1.17 0.02 0.00 0.00 175.26 177.72 1pug n LYS 20 N 3.76 0.00 0.02 4.30 4.81 -1.26 -4.94 118.16 124.84 1pug n LYS 20 Ca -0.17 -1.53 0.12 0.00 -0.87 0.00 0.00 58.31 55.87 1pug n LYS 20 Cb 0.52 -0.13 0.32 0.00 0.02 0.00 0.00 35.03 35.76 1pug n LYS 20 CO 0.00 0.00 0.00 -1.33 1.17 0.00 0.00 177.40 177.24 1pug n MET 21 N 0.28 0.07 -0.19 1.64 2.81 -1.26 -3.31 117.12 117.16 1pug n MET 21 Ca 0.01 0.03 -0.03 0.00 -1.81 0.00 0.00 57.70 55.90 1pug n MET 21 Cb 0.95 -1.55 0.04 0.00 -0.71 0.00 0.00 33.22 31.94 1pug n MET 21 CO 0.00 0.00 0.00 0.37 1.51 0.00 0.00 175.97 177.85 1pug h GLN 22 N 0.00 -0.08 -2.95 0.03 4.15 -2.02 -3.10 115.11 111.14 1pug h GLN 22 Ca 0.00 0.01 -0.67 0.00 0.77 0.00 0.00 58.65 58.75 1pug h GLN 22 Cb 0.56 0.02 -0.38 0.00 0.21 0.00 0.00 27.48 27.89 1pug h GLN 22 CO 0.00 -0.05 -0.22 1.63 -1.93 0.00 0.00 178.83 178.26 1pug n LYS 23 N -5.43 2.64 0.00 1.69 5.02 -1.21 -4.28 118.16 116.60 1pug n LYS 23 Ca 0.06 -4.54 0.00 0.00 -2.02 0.00 0.00 58.31 51.81 1pug n LYS 23 Cb 0.34 -2.36 0.00 0.00 -0.02 0.00 0.00 35.03 32.99 1pug n LYS 23 CO 0.00 0.00 0.00 -0.12 -0.52 0.00 0.00 177.40 176.76 1pug n MET 24 N 1.76 0.00 0.23 1.97 1.56 -1.17 -4.80 117.12 116.66 1pug n MET 24 Ca 0.24 0.00 0.10 0.00 -0.27 0.00 0.00 57.70 57.77 1pug n MET 24 Cb 0.37 0.00 0.51 0.00 2.15 0.00 0.00 33.22 36.25 1pug n MET 24 CO 0.00 0.00 0.00 1.96 -0.73 0.00 0.00 175.97 177.20 1pug h GLN 25 N 0.00 0.00 0.00 2.12 4.20 -1.81 -2.47 115.11 117.15 1pug h GLN 25 Ca 0.00 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.71 1pug h GLN 25 Cb 0.00 0.00 0.00 0.00 0.30 0.00 0.00 27.48 27.78 1pug h GLN 25 CO 0.00 0.22 -0.20 0.93 -0.67 0.00 0.00 178.83 179.11 1pug h GLU 26 N 0.00 0.00 0.09 1.46 5.08 -1.80 -1.39 114.58 118.02 1pug h GLU 26 Ca -0.00 0.00 -0.16 0.00 -1.00 0.00 0.00 59.36 58.19 1pug h GLU 26 Cb 0.67 0.00 0.02 0.00 0.50 0.00 0.00 28.75 29.93 1pug h GLU 26 CO 0.03 0.00 -0.69 0.93 -1.00 0.00 0.00 179.01 178.27 1pug h GLU 27 N 0.00 0.31 -0.55 2.33 5.08 -1.84 -3.13 114.58 116.78 1pug h GLU 27 Ca 0.00 -0.45 0.11 0.00 -1.00 0.00 0.00 59.36 58.01 1pug h GLU 27 Cb 0.93 0.16 -0.09 0.00 0.50 0.00 0.00 28.75 30.24 1pug h GLU 27 CO 0.00 1.18 -0.01 0.82 -1.00 0.00 0.00 179.01 180.00 1pug h ILE 28 N -0.34 0.55 -0.49 3.13 1.08 -1.50 -2.37 117.51 117.58 1pug h ILE 28 Ca -0.11 -0.04 0.00 0.00 -0.39 0.00 0.00 64.86 64.32 1pug h ILE 28 Cb 1.50 0.44 -0.02 0.00 -3.07 0.00 0.00 36.82 35.66 1pug h ILE 28 CO 0.13 0.02 0.31 0.00 -0.69 0.00 0.00 178.15 177.92 1pug h ALA 29 N 1.50 1.62 0.00 1.87 0.00 -1.30 -2.49 119.26 120.46 1pug h ALA 29 Ca 0.28 -0.05 -0.20 0.00 0.00 0.00 0.00 54.91 54.94 1pug h ALA 29 Cb 0.43 -0.20 -0.03 0.00 0.00 0.00 0.00 17.79 17.99 1pug h ALA 29 CO -0.47 0.34 -1.29 1.96 0.00 0.00 0.00 179.25 179.79 1pug h GLN 30 N 0.67 0.00 -7.02 0.00 4.20 -1.48 -2.80 115.11 108.68 1pug h GLN 30 Ca 0.18 0.00 -0.53 0.00 0.06 0.00 0.00 58.65 58.36 1pug h GLN 30 Cb -0.05 0.00 0.10 0.00 0.30 0.00 0.00 27.48 27.83 1pug h GLN 30 CO -0.04 0.51 0.55 -1.17 -0.67 0.00 0.00 178.83 178.01 1pug s LEU 31 N -6.14 3.96 -0.09 1.46 2.96 -0.90 -4.83 118.68 115.11 1pug s LEU 31 Ca -0.02 2.55 0.03 0.00 -0.22 0.00 0.00 54.13 56.47 1pug s LEU 31 Cb 0.09 -4.22 0.01 0.00 0.50 0.00 0.00 46.19 42.57 1pug s LEU 31 CO 0.81 -1.20 -0.16 -1.61 -1.32 0.00 0.00 176.35 172.86 1pug s GLU 32 N -2.74 2.21 0.15 1.98 2.02 -1.26 -1.79 118.70 119.27 1pug s GLU 32 Ca 0.66 -0.58 0.08 0.00 0.02 0.00 0.00 54.97 55.15 1pug s GLU 32 Cb -0.35 -1.78 -0.04 0.00 0.10 0.00 0.00 34.13 32.06 1pug s GLU 32 CO 0.42 0.04 -0.18 0.14 0.02 0.00 0.00 175.26 175.70 1pug s VAL 33 N 0.67 1.74 -0.23 2.63 -7.23 -0.92 -5.00 120.40 112.06 1pug s VAL 33 Ca -0.14 -1.84 -0.05 0.00 -1.81 0.00 0.00 61.98 58.15 1pug s VAL 33 Cb -0.16 -1.76 -0.01 0.00 0.56 0.00 0.00 36.38 35.01 1pug s VAL 33 CO 0.04 -0.29 -0.02 0.42 -0.31 0.00 0.00 175.10 174.94 1pug s THR 34 N -1.94 3.56 0.38 5.32 -4.23 -1.26 -1.85 115.64 115.62 1pug s THR 34 Ca 0.13 -0.46 -0.11 0.00 -1.18 0.00 0.00 61.69 60.08 1pug s THR 34 Cb -0.06 -2.65 -0.07 0.00 1.34 0.00 0.00 72.50 71.07 1pug s THR 34 CO 0.06 0.38 0.74 -0.83 -0.54 0.00 0.00 174.62 174.43 1pug s GLY 35 N 1.50 2.00 0.05 3.99 0.00 0.38 -4.82 107.32 110.43 1pug s GLY 35 Ca 0.06 -0.20 0.00 0.00 0.00 0.00 0.00 44.72 44.58 1pug s GLY 35 CO -0.02 -0.01 -0.04 -0.54 0.00 0.00 0.00 173.10 172.49 1pug s GLU 36 N -3.67 0.60 0.23 2.90 2.02 -1.26 -1.65 118.70 117.88 1pug s GLU 36 Ca 0.51 -1.09 -0.06 0.00 0.02 0.00 0.00 54.97 54.35 1pug s GLU 36 Cb -0.10 0.05 -0.02 0.00 0.10 0.00 0.00 34.13 34.15 1pug s GLU 36 CO 0.29 -0.06 0.30 -1.54 0.02 0.00 0.00 175.26 174.27 1pug s SER 37 N -2.54 0.12 -1.62 -0.19 1.04 -0.88 -4.57 113.70 105.05 1pug s SER 37 Ca 0.02 -1.20 0.00 0.00 0.48 0.00 0.00 55.95 55.25 1pug s SER 37 Cb 0.02 0.49 0.00 0.00 0.10 0.00 0.00 66.02 66.63 1pug s SER 37 CO -0.06 -1.00 0.00 0.61 0.98 0.00 0.00 173.24 173.77 1pug n GLY 38 N -0.34 0.63 3.59 7.32 0.00 -1.26 -2.10 105.19 113.04 1pug n GLY 38 Ca 0.01 -0.19 -0.20 0.00 0.00 0.00 0.00 46.02 45.64 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 -0.32 -2.05 0.00 4.61 0.00 -1.26 -2.68 120.51 118.81 1pug n ALA 39 Ca -0.19 -0.12 0.00 0.00 0.00 0.00 0.00 53.44 53.13 1pug n ALA 39 Cb 0.61 -2.32 0.00 0.00 0.00 0.00 0.00 19.45 17.74 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 -1.42 0.81 0.24 0.00 0.00 -0.97 -4.97 105.19 98.89 1pug n GLY 40 Ca -0.28 0.00 -0.02 0.00 0.00 0.00 0.00 46.02 45.72 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 0.44 -8.46 0.99 3.38 -1.20 -3.41 115.31 107.05 1pug h LEU 41 Ca 0.00 -0.13 -0.67 0.00 0.09 0.00 0.00 57.88 57.17 1pug h LEU 41 Cb 0.00 -0.12 -0.31 0.00 0.09 0.00 0.00 40.66 40.32 1pug h LEU 41 CO 0.00 0.65 -0.88 -0.69 0.09 0.00 0.00 178.44 177.62 1pug s VAL 42 N -4.58 1.95 0.01 1.22 1.01 -1.14 -1.20 120.40 117.68 1pug s VAL 42 Ca -0.07 -1.02 0.02 0.00 0.00 0.00 0.00 61.98 60.92 1pug s VAL 42 Cb 0.14 -1.65 -0.01 0.00 0.00 0.00 0.00 36.38 34.86 1pug s VAL 42 CO 0.78 0.55 -0.07 -0.54 0.00 0.00 0.00 175.10 175.82 1pug s LYS 43 N -0.21 0.50 -0.09 2.72 1.02 -0.32 -2.08 119.74 121.28 1pug s LYS 43 Ca -0.01 -0.35 -0.01 0.00 0.02 0.00 0.00 55.97 55.62 1pug s LYS 43 Cb -0.13 -0.44 0.03 0.00 -0.52 0.00 0.00 37.83 36.77 1pug s LYS 43 CO 0.03 0.11 -0.00 0.08 -0.92 0.00 0.00 175.35 174.65 1pug s VAL 44 N -0.43 0.45 -0.24 3.17 1.01 -0.66 -0.67 120.40 123.03 1pug s VAL 44 Ca -0.00 0.01 -0.09 0.00 0.00 0.00 0.00 61.98 61.89 1pug s VAL 44 Cb -0.04 -0.64 -0.04 0.00 0.00 0.00 0.00 36.38 35.66 1pug s VAL 44 CO -0.00 0.22 0.13 -0.89 0.00 0.00 0.00 175.10 174.56 1pug s THR 45 N 1.94 5.01 0.24 3.92 2.01 0.58 -0.47 115.64 128.87 1pug s THR 45 Ca 0.04 0.06 0.03 0.00 0.31 0.00 0.00 61.69 62.14 1pug s THR 45 Cb -0.13 -3.34 -0.05 0.00 0.01 0.00 0.00 72.50 68.99 1pug s THR 45 CO -0.06 0.34 0.01 0.27 -0.69 0.00 0.00 174.62 174.49 1pug s ILE 46 N 1.25 1.02 0.40 1.82 -4.36 -0.77 0.32 121.20 120.87 1pug s ILE 46 Ca 0.06 -2.03 0.08 0.00 -0.26 0.00 0.00 60.65 58.50 1pug s ILE 46 Cb -0.14 -2.41 -0.01 0.00 1.25 0.00 0.00 42.46 41.14 1pug s ILE 46 CO 0.05 -0.27 0.42 0.54 0.24 0.00 0.00 174.94 175.92 1pug s ASN 47 N -3.32 5.32 0.50 4.36 2.20 -0.05 -2.16 114.94 121.79 1pug s ASN 47 Ca 0.30 -0.57 0.34 0.00 -0.94 0.00 0.00 52.86 51.99 1pug s ASN 47 Cb 0.06 -0.72 1.65 0.00 -2.00 0.00 0.00 41.25 40.23 1pug s ASN 47 CO 0.10 -0.60 2.02 1.23 -2.94 0.00 0.00 177.10 176.90 1pug h GLY 48 N 0.96 0.00 -0.48 0.45 0.00 -0.95 -0.04 103.07 103.02 1pug h GLY 48 Ca -0.42 0.00 0.00 0.00 0.00 0.00 0.00 47.33 46.91 1pug h GLY 48 CO 0.54 0.00 0.00 0.00 0.00 0.00 0.00 176.54 177.08 1pug n ALA 49 N -1.98 2.45 -1.03 3.60 0.00 -1.06 -4.61 120.51 117.89 1pug n ALA 49 Ca -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 53.44 53.37 1pug n ALA 49 Cb 0.16 -1.00 -0.03 0.00 0.00 0.00 0.00 19.45 18.58 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 -0.25 -0.10 -2.30 0.00 8.25 -0.03 -4.98 115.22 115.80 1pug n HIS 50 Ca 0.00 0.00 -0.42 0.00 -0.26 0.00 0.00 57.72 57.04 1pug n HIS 50 Cb 0.11 -2.12 -0.03 0.00 1.12 0.00 0.00 29.99 29.07 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 -1.83 6.98 -0.27 0.41 3.84 -1.26 -4.84 114.94 117.96 1pug s ASN 51 Ca 0.00 2.22 -0.20 0.00 0.21 0.00 0.00 52.86 55.09 1pug s ASN 51 Cb 0.00 -2.59 -0.02 0.00 -0.55 0.00 0.00 41.25 38.09 1pug s ASN 51 CO 0.00 -0.51 0.62 0.00 -2.79 0.00 0.00 177.10 174.42 1pug n ARG 53 N 5.74 0.72 -3.50 0.00 5.12 0.15 -4.98 116.66 119.91 1pug n ARG 53 Ca -0.01 0.27 -0.14 0.00 -1.93 0.00 0.00 57.85 56.04 1pug n ARG 53 Cb 0.49 -1.73 -0.04 0.00 -1.16 0.00 0.00 32.46 30.01 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 -2.57 1.00 0.01 5.56 3.52 -1.12 -4.98 118.95 120.38 1pug s ARG 54 Ca -0.17 0.00 0.03 0.00 -0.13 0.00 0.00 55.73 55.47 1pug s ARG 54 Cb 0.07 0.47 -0.01 0.00 -1.56 0.00 0.00 34.95 33.92 1pug s ARG 54 CO 0.79 -0.36 -0.10 0.08 -0.81 0.00 0.00 175.30 174.89 1pug s VAL 55 N -2.00 0.82 -0.09 7.11 1.01 -1.26 -0.31 120.40 125.69 1pug s VAL 55 Ca -0.05 -0.65 -0.02 0.00 0.00 0.00 0.00 61.98 61.27 1pug s VAL 55 Cb -0.00 -0.73 0.04 0.00 0.00 0.00 0.00 36.38 35.69 1pug s VAL 55 CO 0.01 0.08 0.03 -1.61 0.00 0.00 0.00 175.10 173.62 1pug s GLU 56 N -0.63 0.35 -0.14 2.72 2.02 0.15 -4.99 118.70 118.17 1pug s GLU 56 Ca 0.01 0.12 0.01 0.00 0.02 0.00 0.00 54.97 55.13 1pug s GLU 56 Cb -0.06 -1.04 0.02 0.00 0.10 0.00 0.00 34.13 33.15 1pug s GLU 56 CO 0.00 -0.39 -0.17 0.42 0.02 0.00 0.00 175.26 175.14 1pug s ILE 57 N 2.04 1.73 0.22 -1.63 1.01 -1.26 -1.17 121.20 122.14 1pug s ILE 57 Ca 0.04 -0.76 -0.32 0.00 0.00 0.00 0.00 60.65 59.61 1pug s ILE 57 Cb -0.13 -1.58 -0.12 0.00 0.01 0.00 0.00 42.46 40.64 1pug s ILE 57 CO -0.05 0.49 1.71 -0.62 0.00 0.00 0.00 174.94 176.47 1pug s ASP 58 N 1.14 6.37 0.32 3.58 -1.08 -0.34 -4.91 116.67 121.75 1pug s ASP 58 Ca -0.02 2.89 0.09 0.00 -0.52 0.00 0.00 52.55 54.99 1pug s ASP 58 Cb -0.14 -2.60 0.91 0.00 -1.46 0.00 0.00 42.92 39.62 1pug s ASP 58 CO -0.06 -0.97 1.67 -0.65 0.52 0.00 0.00 175.17 175.68 1pug h PRO 59 N 6.55 0.33 -1.02 4.34 0.11 -1.99 -1.96 132.00 138.37 1pug h PRO 59 Ca -0.44 -0.02 0.30 0.00 0.11 0.00 0.00 66.00 65.95 1pug h PRO 59 Cb 1.20 -0.07 -0.04 0.00 0.11 0.00 0.00 31.00 32.20 1pug h PRO 59 CO 0.94 0.22 0.88 0.66 -0.21 0.00 0.00 178.00 180.49 1pug h SER 60 N 0.34 0.00 0.93 -2.05 4.64 -1.98 -2.11 113.55 113.32 1pug h SER 60 Ca 0.65 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.97 1pug h SER 60 Cb 1.37 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.46 1pug h SER 60 CO -0.59 0.00 -0.16 0.18 -0.87 0.00 0.00 176.83 175.39 1pug n LEU 61 N -3.81 0.27 0.04 5.97 4.77 -0.74 -3.76 117.00 119.75 1pug n LEU 61 Ca 0.22 0.37 -0.09 0.00 -0.03 0.00 0.00 56.01 56.48 1pug n LEU 61 Cb 1.22 -0.40 -0.13 0.00 -2.33 0.00 0.00 43.42 41.78 1pug n LEU 61 CO 0.33 0.00 -0.08 -0.07 -1.33 0.00 0.00 177.39 176.25 1pug h LEU 62 N 0.00 0.06 0.00 2.23 3.38 -1.56 -3.34 115.31 116.08 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 0.55 -0.02 0.00 0.00 0.09 0.00 0.00 40.66 41.28 1pug h LEU 62 CO 0.00 1.06 0.00 -1.84 0.09 0.00 0.00 178.44 177.75 1pug n GLU 63 N -3.29 0.00 0.00 1.13 0.28 -1.25 -4.63 120.64 112.88 1pug n GLU 63 Ca -0.06 0.51 0.00 0.00 -0.16 0.00 0.00 57.16 57.45 1pug n GLU 63 Cb 0.98 -0.93 0.00 0.00 1.43 0.00 0.00 31.44 32.93 1pug n GLU 63 CO 0.00 0.00 0.00 -3.47 -0.16 0.00 0.00 177.13 173.50 1pug n ASP 64 N -1.33 0.00 -3.68 -1.84 4.64 -1.26 -4.97 116.55 108.12 1pug n ASP 64 Ca 0.00 -1.00 -0.40 0.00 -1.38 0.00 0.00 54.79 52.01 1pug n ASP 64 Cb 0.00 0.00 0.01 0.00 -1.04 0.00 0.00 41.12 40.09 1pug n ASP 64 CO 0.00 0.00 0.00 -0.90 -0.82 0.00 0.00 177.20 175.48 1pug n ASP 65 N 0.00 6.64 -0.18 1.67 5.68 -1.25 -4.76 116.55 124.35 1pug n ASP 65 Ca 0.00 -3.59 -0.09 0.00 -0.50 0.00 0.00 54.79 50.60 1pug n ASP 65 Cb 0.26 -1.12 0.01 0.00 -1.14 0.00 0.00 41.12 39.12 1pug n ASP 65 CO 0.00 0.00 0.00 0.50 -1.33 0.00 0.00 177.20 176.37 1pug h LYS 66 N 4.47 0.86 -0.36 0.11 3.64 -1.92 0.10 116.57 123.47 1pug h LYS 66 Ca 0.38 -0.25 -0.08 0.00 -1.27 0.00 0.00 60.65 59.43 1pug h LYS 66 Cb 0.44 -0.09 -0.02 0.00 -0.41 0.00 0.00 32.23 32.16 1pug h LYS 66 CO 1.18 0.87 -0.10 0.93 -2.27 0.00 0.00 179.45 180.06 1pug h GLU 67 N 0.73 0.62 -0.25 1.90 3.07 -1.98 -0.58 114.58 118.09 1pug h GLU 67 Ca 0.15 -0.18 -0.04 0.00 -0.50 0.00 0.00 59.36 58.79 1pug h GLU 67 Cb 0.45 -0.06 -0.01 0.00 -0.84 0.00 0.00 28.75 28.29 1pug h GLU 67 CO 0.02 0.71 -0.01 0.52 -1.40 0.00 0.00 179.01 178.85 1pug h MET 68 N 0.57 0.44 -0.60 2.33 2.86 -1.61 -1.56 114.93 117.36 1pug h MET 68 Ca 0.10 -0.14 0.01 0.00 -2.06 0.00 0.00 59.70 57.61 1pug h MET 68 Cb 0.51 -0.04 -0.03 0.00 0.06 0.00 0.00 31.60 32.10 1pug h MET 68 CO 0.03 0.62 0.40 1.25 1.06 0.00 0.00 176.91 180.27 1pug h LEU 69 N 0.21 0.69 -0.44 1.22 5.85 -0.31 -1.20 115.31 121.33 1pug h LEU 69 Ca 0.07 -0.02 0.03 0.00 0.84 0.00 0.00 57.88 58.80 1pug h LEU 69 Cb 0.43 -0.17 -0.03 0.00 0.37 0.00 0.00 40.66 41.25 1pug h LEU 69 CO 0.01 0.50 0.24 -0.33 -0.34 0.00 0.00 178.44 178.53 1pug h GLU 70 N 0.82 0.48 -0.50 1.25 5.08 -0.96 -0.78 114.58 119.97 1pug h GLU 70 Ca 0.22 -0.03 -0.02 0.00 -1.00 0.00 0.00 59.36 58.54 1pug h GLU 70 Cb -0.09 -0.11 -0.02 0.00 0.50 0.00 0.00 28.75 29.02 1pug h GLU 70 CO -0.05 0.32 0.24 -0.44 -1.00 0.00 0.00 179.01 178.08 1pug h ASP 71 N 0.49 0.62 -0.22 1.42 3.32 -1.08 -2.22 116.42 118.75 1pug h ASP 71 Ca 0.18 -0.05 -0.17 0.00 0.02 0.00 0.00 57.03 57.01 1pug h ASP 71 Cb 0.04 -0.16 -0.00 0.00 0.22 0.00 0.00 39.33 39.43 1pug h ASP 71 CO -0.10 0.53 -0.49 -0.07 -1.72 0.00 0.00 179.24 177.39 1pug h LEU 72 N 0.70 0.87 -0.33 1.55 3.38 -0.98 -0.42 115.31 120.08 1pug h LEU 72 Ca 0.18 -0.44 0.02 0.00 0.09 0.00 0.00 57.88 57.73 1pug h LEU 72 Cb 0.07 -0.25 -0.03 0.00 0.09 0.00 0.00 40.66 40.54 1pug h LEU 72 CO -0.02 1.21 0.16 0.58 0.09 0.00 0.00 178.44 180.46 1pug h VAL 73 N 0.63 0.98 -0.39 1.22 2.07 -0.97 -0.48 116.25 119.31 1pug h VAL 73 Ca 0.03 -0.12 -0.01 0.00 0.82 0.00 0.00 66.70 67.42 1pug h VAL 73 Cb 1.07 0.61 -0.02 0.00 -1.52 0.00 0.00 31.29 31.43 1pug h VAL 73 CO 0.11 0.06 0.20 0.00 0.02 0.00 0.00 177.57 177.96 1pug h ALA 74 N 1.17 0.50 -0.86 1.67 0.00 -1.09 -2.32 119.26 118.34 1pug h ALA 74 Ca 0.14 -0.09 0.02 0.00 0.00 0.00 0.00 54.91 54.98 1pug h ALA 74 Cb 0.05 -0.16 -0.05 0.00 0.00 0.00 0.00 17.79 17.64 1pug h ALA 74 CO -0.10 0.04 0.57 0.00 0.00 0.00 0.00 179.25 179.76 1pug h ALA 75 N 1.06 1.42 -0.24 0.00 0.00 -0.97 -1.41 119.26 119.13 1pug h ALA 75 Ca 0.14 -0.05 -0.16 0.00 0.00 0.00 0.00 54.91 54.83 1pug h ALA 75 Cb 0.08 -0.33 -0.01 0.00 0.00 0.00 0.00 17.79 17.54 1pug h ALA 75 CO -0.02 0.51 -0.51 0.00 0.00 0.00 0.00 179.25 179.23 1pug h ALA 76 N 1.48 0.66 -0.49 0.00 0.00 -0.76 -0.28 119.26 119.86 1pug h ALA 76 Ca 0.33 -0.50 -0.01 0.00 0.00 0.00 0.00 54.91 54.73 1pug h ALA 76 Cb -0.06 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 17.61 1pug h ALA 76 CO -0.08 0.68 0.27 0.35 0.00 0.00 0.00 179.25 180.47 1pug h PHE 77 N 0.52 0.68 -0.19 0.00 3.57 -1.11 -2.11 116.94 118.29 1pug h PHE 77 Ca 0.02 -0.02 -0.08 0.00 3.53 0.00 0.00 57.97 61.42 1pug h PHE 77 Cb 1.07 -0.22 -0.01 0.00 2.79 0.00 0.00 35.95 39.58 1pug h PHE 77 CO 0.05 0.50 -0.24 -0.91 -2.23 0.00 0.00 178.31 175.48 1pug h ASN 78 N 0.66 0.34 -0.74 0.41 2.35 -1.03 0.82 115.58 118.39 1pug h ASN 78 Ca 0.17 -0.10 0.01 0.00 -0.55 0.00 0.00 56.30 55.83 1pug h ASN 78 Cb 0.04 -0.09 -0.04 0.00 0.05 0.00 0.00 38.32 38.29 1pug h ASN 78 CO -0.03 0.59 0.49 -0.78 -1.65 0.00 0.00 177.43 176.05 1pug h ASP 79 N 0.31 0.84 -0.38 5.81 -0.00 -0.88 0.94 116.42 123.06 1pug h ASP 79 Ca 0.05 -0.02 -0.02 0.00 -0.00 0.00 0.00 57.03 57.04 1pug h ASP 79 Cb 0.59 -0.21 -0.02 0.00 -0.00 0.00 0.00 39.33 39.70 1pug h ASP 79 CO 0.04 0.61 0.15 0.00 -0.00 0.00 0.00 179.24 180.04 1pug h ALA 80 N 1.27 0.50 -0.41 -0.78 0.00 -0.88 -0.32 119.26 118.65 1pug h ALA 80 Ca 0.27 -0.14 -0.08 0.00 0.00 0.00 0.00 54.91 54.96 1pug h ALA 80 Cb -0.10 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 17.52 1pug h ALA 80 CO -0.06 0.10 -0.08 0.00 0.00 0.00 0.00 179.25 179.21 1pug h ALA 81 N 1.00 1.10 -0.04 0.00 0.00 -0.55 -1.84 119.26 118.92 1pug h ALA 81 Ca 0.13 -0.29 -0.15 0.00 0.00 0.00 0.00 54.91 54.60 1pug h ALA 81 Cb 0.19 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 17.80 1pug h ALA 81 CO -0.01 0.56 -0.67 0.07 0.00 0.00 0.00 179.25 179.20 1pug h ARG 82 N 0.64 0.18 -0.55 0.00 0.11 -0.22 -2.28 114.38 112.26 1pug h ARG 82 Ca 0.12 -0.14 -0.05 0.00 0.10 0.00 0.00 59.98 60.01 1pug h ARG 82 Cb 0.52 0.03 -0.02 0.00 1.11 0.00 0.00 29.97 31.60 1pug h ARG 82 CO 0.03 0.78 0.15 0.00 0.10 0.00 0.00 179.97 181.03 1pug h ARG 83 N 0.12 0.87 -0.43 0.08 3.08 -0.82 -1.48 114.38 115.81 1pug h ARG 83 Ca -0.01 -0.20 0.07 0.00 0.07 0.00 0.00 59.98 59.91 1pug h ARG 83 Cb 1.20 -0.12 -0.02 0.00 0.08 0.00 0.00 29.97 31.11 1pug h ARG 83 CO 0.10 0.80 0.29 0.82 -1.07 0.00 0.00 179.97 180.92 1pug h ILE 84 N 0.77 0.93 0.02 2.04 2.04 -1.25 -1.12 117.51 120.94 1pug h ILE 84 Ca 0.17 -0.10 -0.00 0.00 1.00 0.00 0.00 64.86 65.94 1pug h ILE 84 Cb 0.31 0.62 0.00 0.00 -0.74 0.00 0.00 36.82 37.02 1pug h ILE 84 CO -0.00 0.05 -0.01 -0.08 0.00 0.00 0.00 178.15 178.11 1pug h GLU 85 N 0.28 -0.03 -1.76 2.37 4.57 -1.00 -2.98 114.58 116.02 1pug h GLU 85 Ca 0.19 0.00 0.54 0.00 -1.18 0.00 0.00 59.36 58.92 1pug h GLU 85 Cb 0.40 0.01 -0.10 0.00 -0.16 0.00 0.00 28.75 28.89 1pug h GLU 85 CO -0.04 0.64 1.23 0.39 -1.18 0.00 0.00 179.01 180.04 1pug n GLU 86 N -4.71 -0.01 0.10 1.92 1.02 -0.59 -0.40 120.64 117.97 1pug n GLU 86 Ca -0.07 1.16 -0.16 0.00 -0.02 0.00 0.00 57.16 58.06 1pug n GLU 86 Cb 0.33 -2.51 -0.11 0.00 -0.02 0.00 0.00 31.44 29.13 1pug n GLU 86 CO 0.00 0.00 0.00 1.15 1.18 0.00 0.00 177.13 179.46 1pug h THR 87 N 0.00 1.45 -0.40 2.62 2.02 -1.06 -3.25 112.91 114.29 1pug h THR 87 Ca 0.93 -2.84 0.00 0.00 0.77 0.00 0.00 66.41 65.26 1pug h THR 87 Cb 3.45 2.79 0.00 0.00 -1.74 0.00 0.00 68.15 72.65 1pug h THR 87 CO -0.19 0.84 0.00 0.00 0.37 0.00 0.00 175.52 176.54 1pug n GLN 88 N -3.62 2.53 0.22 6.66 10.64 -0.90 -3.52 117.38 129.40 1pug n GLN 88 Ca -0.09 -2.32 -0.12 0.00 -1.83 0.00 0.00 57.00 52.65 1pug n GLN 88 Cb 0.97 -1.52 -0.06 0.00 -0.86 0.00 0.00 30.24 28.77 1pug n GLN 88 CO 0.00 0.00 0.00 -0.22 -1.83 0.00 0.00 177.06 175.01 1pug h LYS 89 N 4.54 -0.58 -0.36 2.61 3.64 -0.76 -3.35 116.57 122.31 1pug h LYS 89 Ca 0.00 0.04 -0.10 0.00 -1.27 0.00 0.00 60.65 59.32 1pug h LYS 89 Cb 1.00 0.13 -0.02 0.00 -0.41 0.00 0.00 32.23 32.94 1pug h LYS 89 CO 0.00 -0.30 -0.19 1.05 -2.27 0.00 0.00 179.45 177.74 1pug h GLU 90 N -1.06 0.68 0.00 1.90 4.11 -1.71 -3.51 114.58 115.00 1pug h GLU 90 Ca -0.06 -0.25 0.00 0.00 0.07 0.00 0.00 59.36 59.12 1pug h GLU 90 Cb 0.55 -0.04 0.00 0.00 0.50 0.00 0.00 28.75 29.76 1pug h GLU 90 CO 0.10 0.83 0.00 1.63 0.07 0.00 0.00 179.01 181.64