#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1pug n LYS 12 N 0.00 2.63 0.00 0.03 0.00 -1.26 -4.48 118.16 115.08 1pug n LYS 12 Ca 0.00 -2.14 0.00 0.00 0.00 0.00 0.00 58.31 56.17 1pug n LYS 12 Cb 0.00 -1.35 0.00 0.00 0.00 0.00 0.00 35.03 33.68 1pug n LYS 12 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40 1pug n GLN 13 N 0.86 0.00 0.00 1.64 -0.00 -1.26 -4.93 117.38 113.69 1pug n GLN 13 Ca 0.15 0.00 0.00 0.00 -0.00 0.00 0.00 57.00 57.15 1pug n GLN 13 Cb 0.47 -0.08 0.00 0.00 -0.00 0.00 0.00 30.24 30.64 1pug n GLN 13 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.06 177.06 1pug n ALA 14 N 0.00 0.89 -0.04 2.61 0.00 -1.26 -4.80 120.51 117.91 1pug n ALA 14 Ca 0.00 -0.41 -0.21 0.00 0.00 0.00 0.00 53.44 52.82 1pug n ALA 14 Cb 0.07 0.00 -0.13 0.00 0.00 0.00 0.00 19.45 19.39 1pug n ALA 14 CO 0.00 0.00 0.00 0.37 0.00 0.00 0.00 177.50 177.87 1pug h GLN 15 N 0.00 0.14 -1.02 0.00 4.15 -1.92 -3.40 115.11 113.06 1pug h GLN 15 Ca 0.00 -0.24 0.00 0.00 0.77 0.00 0.00 58.65 59.18 1pug h GLN 15 Cb 0.95 0.09 0.00 0.00 0.21 0.00 0.00 27.48 28.73 1pug h GLN 15 CO 0.00 1.12 0.00 1.04 -1.93 0.00 0.00 178.83 179.06 1pug n GLN 16 N -4.02 0.77 -0.11 1.69 6.02 -1.26 -1.36 117.38 119.11 1pug n GLN 16 Ca -0.30 0.00 -0.19 0.00 -0.01 0.00 0.00 57.00 56.50 1pug n GLN 16 Cb 0.84 -1.24 -0.08 0.00 1.02 0.00 0.00 30.24 30.79 1pug n GLN 16 CO 0.00 0.00 0.00 -0.12 -1.01 0.00 0.00 177.06 175.93 1pug n MET 17 N 0.39 0.55 0.11 -1.09 1.56 -1.26 -4.13 117.12 113.25 1pug n MET 17 Ca 0.00 0.39 0.08 0.00 -0.27 0.00 0.00 57.70 57.91 1pug n MET 17 Cb 0.30 -1.59 0.56 0.00 2.15 0.00 0.00 33.22 34.64 1pug n MET 17 CO 0.00 0.00 0.00 0.37 -0.73 0.00 0.00 175.97 175.61 1pug h GLN 18 N -1.00 0.22 0.00 2.12 4.15 -1.48 0.50 115.11 119.61 1pug h GLN 18 Ca -0.34 -0.01 -0.03 0.00 0.77 0.00 0.00 58.65 59.04 1pug h GLN 18 Cb 1.20 -0.05 -0.01 0.00 0.21 0.00 0.00 27.48 28.84 1pug h GLN 18 CO -0.20 0.14 -1.40 0.39 -1.93 0.00 0.00 178.83 175.82 1pug n GLU 19 N -4.50 0.63 0.12 1.69 -0.58 -1.02 -2.35 120.64 114.64 1pug n GLU 19 Ca 0.02 0.03 -0.02 0.00 -0.42 0.00 0.00 57.16 56.76 1pug n GLU 19 Cb 0.16 -1.72 0.18 0.00 -0.57 0.00 0.00 31.44 29.49 1pug n GLU 19 CO 0.00 0.00 0.00 0.87 -0.48 0.00 0.00 177.13 177.52 1pug h LYS 20 N 0.00 0.09 -0.04 3.49 6.56 -1.65 -3.04 116.57 121.98 1pug h LYS 20 Ca -0.03 -0.06 -0.01 0.00 -1.06 0.00 0.00 60.65 59.49 1pug h LYS 20 Cb 1.10 0.01 -0.00 0.00 -0.57 0.00 0.00 32.23 32.76 1pug h LYS 20 CO 0.01 0.63 0.00 1.98 -2.06 0.00 0.00 179.45 180.01 1pug h MET 21 N 0.07 0.07 -0.68 3.15 4.05 -0.87 -2.70 114.93 118.03 1pug h MET 21 Ca -0.00 -0.02 0.12 0.00 -0.28 0.00 0.00 59.70 59.51 1pug h MET 21 Cb 1.02 -0.01 -0.08 0.00 -0.80 0.00 0.00 31.60 31.73 1pug h MET 21 CO 0.08 0.33 0.25 0.37 0.23 0.00 0.00 176.91 178.17 1pug h GLN 22 N -0.19 0.41 -0.29 0.39 4.15 -1.54 -1.14 115.11 116.90 1pug h GLN 22 Ca 0.01 -0.02 -0.04 0.00 0.77 0.00 0.00 58.65 59.37 1pug h GLN 22 Cb 0.29 -0.09 -0.02 0.00 0.21 0.00 0.00 27.48 27.87 1pug h GLN 22 CO 0.00 0.27 0.01 0.87 -1.93 0.00 0.00 178.83 178.06 1pug h LYS 23 N 0.42 0.43 -0.15 1.69 1.79 -1.40 -2.22 116.57 117.13 1pug h LYS 23 Ca 0.35 -0.08 -0.17 0.00 -2.18 0.00 0.00 60.65 58.58 1pug h LYS 23 Cb 0.49 -0.07 0.01 0.00 -1.58 0.00 0.00 32.23 31.07 1pug h LYS 23 CO -0.36 0.45 -0.56 1.98 -1.08 0.00 0.00 179.45 179.88 1pug h MET 24 N 0.42 0.64 -0.73 3.15 4.05 -1.09 -0.86 114.93 120.51 1pug h MET 24 Ca 0.10 -0.49 0.12 0.00 -0.28 0.00 0.00 59.70 59.15 1pug h MET 24 Cb 0.26 0.09 -0.08 0.00 -0.80 0.00 0.00 31.60 31.06 1pug h MET 24 CO 0.01 1.11 0.32 1.96 0.23 0.00 0.00 176.91 180.53 1pug h GLN 25 N 0.31 0.49 -0.29 0.39 4.20 -0.97 -1.67 115.11 117.56 1pug h GLN 25 Ca -0.03 -0.03 -0.08 0.00 0.06 0.00 0.00 58.65 58.57 1pug h GLN 25 Cb 1.19 -0.11 -0.02 0.00 0.30 0.00 0.00 27.48 28.84 1pug h GLN 25 CO 0.12 0.32 -0.17 0.93 -0.67 0.00 0.00 178.83 179.36 1pug h GLU 26 N 0.50 0.52 -0.45 1.46 5.08 -1.14 -0.84 114.58 119.71 1pug h GLU 26 Ca 0.38 -0.17 -0.07 0.00 -1.00 0.00 0.00 59.36 58.51 1pug h GLU 26 Cb 0.52 -0.05 -0.02 0.00 0.50 0.00 0.00 28.75 29.70 1pug h GLU 26 CO -0.35 0.67 0.00 0.93 -1.00 0.00 0.00 179.01 179.27 1pug h GLU 27 N 0.47 0.79 0.60 2.33 5.08 -0.28 -2.89 114.58 120.68 1pug h GLU 27 Ca 0.08 -0.25 -0.03 0.00 -1.00 0.00 0.00 59.36 58.16 1pug h GLU 27 Cb 0.57 -0.07 0.01 0.00 0.50 0.00 0.00 28.75 29.75 1pug h GLU 27 CO 0.04 0.85 -0.29 0.82 -1.00 0.00 0.00 179.01 179.42 1pug h ILE 28 N 0.63 0.39 -1.22 3.13 2.04 -1.18 -2.48 117.51 118.83 1pug h ILE 28 Ca 0.13 -0.07 0.39 0.00 1.00 0.00 0.00 64.86 66.30 1pug h ILE 28 Cb 0.49 0.42 -0.12 0.00 -0.74 0.00 0.00 36.82 36.87 1pug h ILE 28 CO 0.02 0.01 0.77 0.00 0.00 0.00 0.00 178.15 178.96 1pug h ALA 29 N -0.48 2.53 -0.01 1.87 0.00 -1.20 0.22 119.26 122.19 1pug h ALA 29 Ca -0.08 0.12 0.00 0.00 0.00 0.00 0.00 54.91 54.94 1pug h ALA 29 Cb 0.64 0.17 0.00 0.00 0.00 0.00 0.00 17.79 18.60 1pug h ALA 29 CO 0.14 -1.12 -0.01 1.04 0.00 0.00 0.00 179.25 179.29 1pug n GLN 30 N -4.73 1.43 -2.16 0.00 1.13 -0.94 -2.20 117.38 109.91 1pug n GLN 30 Ca 0.34 -0.68 -0.33 0.00 -1.94 0.00 0.00 57.00 54.40 1pug n GLN 30 Cb 1.26 -1.49 -0.00 0.00 0.11 0.00 0.00 30.24 30.13 1pug n GLN 30 CO 0.00 0.00 0.00 -0.51 -1.44 0.00 0.00 177.06 175.11 1pug s LEU 31 N -2.04 3.56 0.09 1.08 1.43 0.77 -4.83 118.68 118.75 1pug s LEU 31 Ca 0.40 1.79 -0.01 0.00 -1.03 0.00 0.00 54.13 55.27 1pug s LEU 31 Cb 0.21 -4.53 -0.04 0.00 0.03 0.00 0.00 46.19 41.86 1pug s LEU 31 CO 0.36 -1.03 0.02 -1.83 0.23 0.00 0.00 176.35 174.10 1pug s GLU 32 N -3.98 0.79 0.19 1.70 -1.05 -1.26 -0.47 118.70 114.62 1pug s GLU 32 Ca 0.63 -1.33 -0.03 0.00 -0.15 0.00 0.00 54.97 54.09 1pug s GLU 32 Cb -0.15 0.23 -0.03 0.00 -0.44 0.00 0.00 34.13 33.74 1pug s GLU 32 CO 0.34 -0.20 0.18 0.14 0.95 0.00 0.00 175.26 176.68 1pug s VAL 33 N -3.99 0.02 -0.23 1.83 -7.23 -0.74 -5.02 120.40 105.05 1pug s VAL 33 Ca 0.16 -1.85 0.00 0.00 -1.81 0.00 0.00 61.98 58.48 1pug s VAL 33 Cb 0.08 -2.34 0.06 0.00 0.56 0.00 0.00 36.38 34.74 1pug s VAL 33 CO -0.04 -0.09 -0.03 -0.89 -0.31 0.00 0.00 175.10 173.74 1pug s THR 34 N -4.11 1.33 0.43 5.32 2.01 -1.26 -1.52 115.64 117.85 1pug s THR 34 Ca 0.33 -1.10 -0.09 0.00 0.31 0.00 0.00 61.69 61.14 1pug s THR 34 Cb 0.06 -1.65 -0.05 0.00 0.01 0.00 0.00 72.50 70.86 1pug s THR 34 CO 0.09 -0.13 0.78 -0.83 -0.69 0.00 0.00 174.62 173.83 1pug s GLY 35 N 1.49 1.78 0.04 4.40 0.00 0.52 -4.88 107.32 110.67 1pug s GLY 35 Ca -0.05 -0.31 -0.01 0.00 0.00 0.00 0.00 44.72 44.35 1pug s GLY 35 CO -0.07 -0.13 -0.02 -0.54 0.00 0.00 0.00 173.10 172.35 1pug s GLU 36 N -4.17 0.48 0.13 2.90 2.02 -1.26 -0.42 118.70 118.37 1pug s GLU 36 Ca 0.50 -0.90 0.04 0.00 0.02 0.00 0.00 54.97 54.62 1pug s GLU 36 Cb -0.10 0.17 -0.04 0.00 0.10 0.00 0.00 34.13 34.25 1pug s GLU 36 CO 0.36 -0.09 -0.09 -1.54 0.02 0.00 0.00 175.26 173.93 1pug s SER 37 N -2.20 1.56 -1.39 -0.19 1.04 -0.70 -4.51 113.70 107.31 1pug s SER 37 Ca -0.04 -0.99 -0.06 0.00 0.48 0.00 0.00 55.95 55.34 1pug s SER 37 Cb -0.01 0.02 0.03 0.00 0.10 0.00 0.00 66.02 66.17 1pug s SER 37 CO -0.06 -0.36 0.88 0.61 0.98 0.00 0.00 173.24 175.30 1pug n GLY 38 N -0.06 -0.40 2.06 7.32 0.00 -1.26 -1.58 105.19 111.27 1pug n GLY 38 Ca -0.11 0.16 -0.05 0.00 0.00 0.00 0.00 46.02 46.02 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 -4.49 -0.60 0.00 4.61 0.00 -1.26 -2.50 120.51 116.26 1pug n ALA 39 Ca -0.14 0.05 0.00 0.00 0.00 0.00 0.00 53.44 53.35 1pug n ALA 39 Cb 0.61 -0.79 0.00 0.00 0.00 0.00 0.00 19.45 19.27 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 -0.42 0.86 0.21 0.00 0.00 -0.61 -4.99 105.19 100.24 1pug n GLY 40 Ca -0.05 0.00 0.05 0.00 0.00 0.00 0.00 46.02 46.02 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 -7.89 0.99 3.38 -1.06 -3.40 115.31 107.34 1pug h LEU 41 Ca 0.00 0.00 -0.46 0.00 0.09 0.00 0.00 57.88 57.51 1pug h LEU 41 Cb 0.00 0.00 -0.33 0.00 0.09 0.00 0.00 40.66 40.42 1pug h LEU 41 CO 0.00 0.28 -0.79 -0.69 0.09 0.00 0.00 178.44 177.33 1pug s VAL 42 N -4.27 0.83 -0.03 1.22 1.01 -1.15 -0.59 120.40 117.42 1pug s VAL 42 Ca -0.03 -0.31 0.06 0.00 0.00 0.00 0.00 61.98 61.70 1pug s VAL 42 Cb 0.14 -0.78 -0.01 0.00 0.00 0.00 0.00 36.38 35.73 1pug s VAL 42 CO 0.69 0.28 -0.21 -0.54 0.00 0.00 0.00 175.10 175.32 1pug s LYS 43 N 0.67 1.89 -0.09 2.72 1.02 -0.62 -1.72 119.74 123.61 1pug s LYS 43 Ca -0.11 -0.77 0.02 0.00 0.02 0.00 0.00 55.97 55.13 1pug s LYS 43 Cb -0.14 -1.75 0.01 0.00 -0.52 0.00 0.00 37.83 35.43 1pug s LYS 43 CO 0.02 0.42 -0.15 0.08 -0.92 0.00 0.00 175.35 174.80 1pug s VAL 44 N -0.36 1.39 -0.23 3.17 1.01 0.44 -0.69 120.40 125.12 1pug s VAL 44 Ca 0.05 -0.60 -0.06 0.00 0.00 0.00 0.00 61.98 61.36 1pug s VAL 44 Cb -0.10 -1.27 -0.02 0.00 0.00 0.00 0.00 36.38 35.00 1pug s VAL 44 CO 0.00 0.42 0.02 -0.89 0.00 0.00 0.00 175.10 174.64 1pug s THR 45 N 0.80 3.86 0.08 3.92 2.01 0.32 -0.35 115.64 126.27 1pug s THR 45 Ca -0.11 -0.33 0.06 0.00 0.31 0.00 0.00 61.69 61.62 1pug s THR 45 Cb -0.16 -2.78 -0.03 0.00 0.01 0.00 0.00 72.50 69.54 1pug s THR 45 CO 0.02 0.38 -0.16 -0.63 -0.69 0.00 0.00 174.62 173.54 1pug s ILE 46 N 1.54 1.24 0.73 1.82 1.01 -0.57 -0.23 121.20 126.73 1pug s ILE 46 Ca 0.06 -1.36 -0.04 0.00 0.00 0.00 0.00 60.65 59.31 1pug s ILE 46 Cb -0.15 -1.18 0.11 0.00 0.01 0.00 0.00 42.46 41.26 1pug s ILE 46 CO 0.00 -0.20 1.01 0.54 0.00 0.00 0.00 174.94 176.30 1pug s ASN 47 N -1.79 4.39 0.21 3.58 2.20 -0.15 -1.79 114.94 121.58 1pug s ASN 47 Ca -0.00 -0.08 0.19 0.00 -0.94 0.00 0.00 52.86 52.03 1pug s ASN 47 Cb -0.10 -0.37 0.87 0.00 -2.00 0.00 0.00 41.25 39.65 1pug s ASN 47 CO 0.03 -1.84 1.57 0.61 -2.94 0.00 0.00 177.10 174.53 1pug n GLY 48 N -2.91 -1.02 1.91 0.45 0.00 0.38 -1.80 105.19 102.21 1pug n GLY 48 Ca 0.13 0.09 0.00 0.00 0.00 0.00 0.00 46.02 46.24 1pug n GLY 48 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1pug n ALA 49 N -1.70 4.20 -2.92 4.61 0.00 -1.24 -4.54 120.51 118.93 1pug n ALA 49 Ca 0.01 -2.04 -0.20 0.00 0.00 0.00 0.00 53.44 51.21 1pug n ALA 49 Cb 0.13 -1.19 0.01 0.00 0.00 0.00 0.00 19.45 18.40 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 0.23 -1.66 -3.30 0.00 8.25 -0.74 -4.99 115.22 113.00 1pug n HIS 50 Ca 0.33 0.31 -0.38 0.00 -0.26 0.00 0.00 57.72 57.72 1pug n HIS 50 Cb 1.27 -3.49 -0.07 0.00 1.12 0.00 0.00 29.99 28.82 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 -2.46 6.59 -0.37 0.41 3.84 -1.26 -4.87 114.94 116.82 1pug s ASN 51 Ca 0.22 0.70 -0.28 0.00 0.21 0.00 0.00 52.86 53.71 1pug s ASN 51 Cb -0.11 -2.28 -0.01 0.00 -0.55 0.00 0.00 41.25 38.31 1pug s ASN 51 CO 0.28 -0.08 1.63 0.00 -2.79 0.00 0.00 177.10 176.13 1pug h ARG 53 N 11.97 0.00 -1.76 0.00 2.47 -0.97 -3.49 114.38 122.61 1pug h ARG 53 Ca -0.31 0.00 0.06 0.00 -1.26 0.00 0.00 59.98 58.47 1pug h ARG 53 Cb 1.14 0.00 -0.24 0.00 -1.65 0.00 0.00 29.97 29.22 1pug h ARG 53 CO 1.06 0.32 0.24 0.50 0.56 0.00 0.00 179.97 182.64 1pug s ARG 54 N -2.98 0.56 -0.07 0.04 3.52 -1.06 -4.97 118.95 113.98 1pug s ARG 54 Ca -0.01 0.89 0.03 0.00 -0.13 0.00 0.00 55.73 56.52 1pug s ARG 54 Cb 0.08 0.16 -0.02 0.00 -1.56 0.00 0.00 34.95 33.61 1pug s ARG 54 CO 0.79 -0.10 -0.16 0.08 -0.81 0.00 0.00 175.30 175.09 1pug s VAL 55 N 1.20 2.84 -0.10 7.11 1.01 -1.26 -0.52 120.40 130.67 1pug s VAL 55 Ca -0.07 -0.78 0.01 0.00 0.00 0.00 0.00 61.98 61.14 1pug s VAL 55 Cb -0.04 -2.12 0.02 0.00 0.00 0.00 0.00 36.38 34.23 1pug s VAL 55 CO -0.14 0.57 -0.13 -1.61 0.00 0.00 0.00 175.10 173.79 1pug s GLU 56 N -0.31 1.97 -0.07 2.72 2.02 0.13 -5.01 118.70 120.15 1pug s GLU 56 Ca 0.02 -0.47 0.03 0.00 0.02 0.00 0.00 54.97 54.57 1pug s GLU 56 Cb -0.13 -1.74 0.01 0.00 0.10 0.00 0.00 34.13 32.37 1pug s GLU 56 CO 0.03 -0.10 -0.16 0.42 0.02 0.00 0.00 175.26 175.47 1pug s ILE 57 N 1.09 1.43 0.19 -1.63 1.01 -1.26 -1.58 121.20 120.45 1pug s ILE 57 Ca -0.05 -0.66 -0.30 0.00 0.00 0.00 0.00 60.65 59.63 1pug s ILE 57 Cb -0.14 -1.27 -0.09 0.00 0.01 0.00 0.00 42.46 40.96 1pug s ILE 57 CO -0.02 0.42 1.38 -0.62 0.00 0.00 0.00 174.94 176.10 1pug s ASP 58 N 0.50 6.80 0.42 3.58 -1.08 0.24 -4.91 116.67 122.23 1pug s ASP 58 Ca -0.15 2.46 0.14 0.00 -0.52 0.00 0.00 52.55 54.49 1pug s ASP 58 Cb -0.16 -2.61 1.02 0.00 -1.46 0.00 0.00 42.92 39.71 1pug s ASP 58 CO 0.05 -0.62 1.94 1.55 0.52 0.00 0.00 175.17 178.60 1pug h PRO 59 N 5.78 0.43 0.00 4.34 0.13 -2.00 -1.73 132.00 138.96 1pug h PRO 59 Ca -0.44 -0.03 0.00 0.00 -0.87 0.00 0.00 66.00 64.66 1pug h PRO 59 Cb 1.21 -0.10 0.00 0.00 0.13 0.00 0.00 31.00 32.25 1pug h PRO 59 CO 0.81 0.28 0.36 0.66 -0.23 0.00 0.00 178.00 179.88 1pug h SER 60 N 0.44 0.00 0.86 1.44 4.64 -1.98 -0.72 113.55 118.23 1pug h SER 60 Ca 0.35 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.67 1pug h SER 60 Cb 0.73 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.82 1pug h SER 60 CO -0.11 0.00 -0.39 0.18 -0.87 0.00 0.00 176.83 175.64 1pug n LEU 61 N -2.83 0.53 0.04 5.97 4.77 -0.65 -3.97 117.00 120.85 1pug n LEU 61 Ca -0.02 0.25 -0.09 0.00 -0.03 0.00 0.00 56.01 56.12 1pug n LEU 61 Cb 0.40 -0.28 -0.13 0.00 -2.33 0.00 0.00 43.42 41.08 1pug n LEU 61 CO 0.12 -0.01 -0.15 -0.07 -1.33 0.00 0.00 177.39 175.96 1pug h LEU 62 N 0.00 0.07 0.00 2.23 -0.00 -1.28 -3.40 115.31 112.93 1pug h LEU 62 Ca 0.00 -0.09 0.00 0.00 -0.00 0.00 0.00 57.88 57.79 1pug h LEU 62 Cb 0.62 -0.02 0.00 0.00 -0.00 0.00 0.00 40.66 41.26 1pug h LEU 62 CO 0.00 1.08 0.00 -0.62 -0.00 0.00 0.00 178.44 178.90 1pug n GLU 63 N -3.27 0.00 -4.56 1.13 1.02 -1.25 -4.89 120.64 108.81 1pug n GLU 63 Ca -0.08 0.18 -0.32 0.00 -0.02 0.00 0.00 57.16 56.92 1pug n GLU 63 Cb 0.99 -0.74 -0.06 0.00 -0.02 0.00 0.00 31.44 31.61 1pug n GLU 63 CO 0.00 0.00 0.00 -0.25 1.18 0.00 0.00 177.13 178.06 1pug n ASP 64 N -0.42 3.33 -3.15 1.62 8.00 -1.26 -4.92 116.55 119.75 1pug n ASP 64 Ca 0.00 -3.18 -0.01 0.00 0.71 0.00 0.00 54.79 52.31 1pug n ASP 64 Cb 0.00 0.31 0.00 0.00 -0.02 0.00 0.00 41.12 41.41 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 -1.37 -6.70 0.01 -2.24 8.00 -1.26 -4.77 116.55 108.22 1pug n ASP 65 Ca -0.19 0.50 -0.12 0.00 0.71 0.00 0.00 54.79 55.69 1pug n ASP 65 Cb 0.64 -1.99 -0.08 0.00 -0.02 0.00 0.00 41.12 39.67 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 3.50 0.00 -0.92 -1.24 3.64 -1.91 -2.23 116.57 117.41 1pug h LYS 66 Ca -0.01 -0.00 0.04 0.00 -1.27 0.00 0.00 60.65 59.41 1pug h LYS 66 Cb 0.90 -0.00 -0.06 0.00 -0.41 0.00 0.00 32.23 32.67 1pug h LYS 66 CO 0.02 0.23 0.60 0.93 -2.27 0.00 0.00 179.45 178.96 1pug h GLU 67 N -0.23 1.09 -0.51 1.90 3.07 -1.98 0.12 114.58 118.03 1pug h GLU 67 Ca 0.00 -0.07 0.08 0.00 -0.50 0.00 0.00 59.36 58.87 1pug h GLU 67 Cb 0.23 -0.25 -0.06 0.00 -0.84 0.00 0.00 28.75 27.83 1pug h GLU 67 CO 0.00 0.72 0.16 1.98 -1.40 0.00 0.00 179.01 180.47 1pug h MET 68 N 1.13 0.32 -0.82 2.33 4.05 -1.84 -1.88 114.93 118.21 1pug h MET 68 Ca 0.38 -0.02 0.05 0.00 -0.28 0.00 0.00 59.70 59.83 1pug h MET 68 Cb 0.07 -0.07 -0.06 0.00 -0.80 0.00 0.00 31.60 30.74 1pug h MET 68 CO -0.12 0.21 0.51 1.25 0.23 0.00 0.00 176.91 178.98 1pug h LEU 69 N 0.33 0.81 -0.38 3.39 5.85 -0.66 -1.45 115.31 123.19 1pug h LEU 69 Ca 0.25 0.01 -0.04 0.00 0.84 0.00 0.00 57.88 58.95 1pug h LEU 69 Cb 0.30 -0.16 -0.02 0.00 0.37 0.00 0.00 40.66 41.16 1pug h LEU 69 CO -0.28 0.53 0.08 -0.33 -0.34 0.00 0.00 178.44 178.10 1pug h GLU 70 N 0.94 0.61 -0.02 1.25 5.08 -0.62 -1.23 114.58 120.60 1pug h GLU 70 Ca 0.35 -0.15 -0.13 0.00 -1.00 0.00 0.00 59.36 58.43 1pug h GLU 70 Cb 0.13 -0.08 -0.02 0.00 0.50 0.00 0.00 28.75 29.29 1pug h GLU 70 CO -0.16 0.66 -0.57 -0.44 -1.00 0.00 0.00 179.01 177.50 1pug h ASP 71 N 0.47 0.08 0.25 1.42 3.32 -1.15 -2.13 116.42 118.69 1pug h ASP 71 Ca 0.12 -0.05 -0.19 0.00 0.02 0.00 0.00 57.03 56.93 1pug h ASP 71 Cb 0.33 -0.02 -0.00 0.00 0.22 0.00 0.00 39.33 39.85 1pug h ASP 71 CO 0.00 0.64 -0.75 -0.07 -1.72 0.00 0.00 179.24 177.34 1pug h LEU 72 N 0.06 0.50 -0.28 1.55 3.38 -0.82 -1.16 115.31 118.54 1pug h LEU 72 Ca -0.00 -0.34 0.02 0.00 0.09 0.00 0.00 57.88 57.65 1pug h LEU 72 Cb 1.03 -0.15 -0.02 0.00 0.09 0.00 0.00 40.66 41.61 1pug h LEU 72 CO 0.08 1.08 0.13 0.58 0.09 0.00 0.00 178.44 180.41 1pug h VAL 73 N 0.28 0.98 -0.56 1.22 2.07 -1.08 -0.70 116.25 118.45 1pug h VAL 73 Ca -0.04 -0.10 -0.08 0.00 0.82 0.00 0.00 66.70 67.31 1pug h VAL 73 Cb 1.34 0.67 -0.02 0.00 -1.52 0.00 0.00 31.29 31.75 1pug h VAL 73 CO 0.13 0.05 0.06 0.00 0.02 0.00 0.00 177.57 177.83 1pug h ALA 74 N 1.15 0.75 -0.38 1.67 0.00 -1.23 -1.54 119.26 119.69 1pug h ALA 74 Ca 0.12 -0.27 -0.07 0.00 0.00 0.00 0.00 54.91 54.69 1pug h ALA 74 Cb 0.05 -0.21 -0.02 0.00 0.00 0.00 0.00 17.79 17.61 1pug h ALA 74 CO -0.09 0.53 -0.04 0.00 0.00 0.00 0.00 179.25 179.65 1pug h ALA 75 N 0.99 1.22 -0.53 0.00 0.00 -0.98 -1.05 119.26 118.92 1pug h ALA 75 Ca 0.17 -0.25 -0.05 0.00 0.00 0.00 0.00 54.91 54.78 1pug h ALA 75 Cb 0.46 -0.16 -0.02 0.00 0.00 0.00 0.00 17.79 18.07 1pug h ALA 75 CO 0.02 0.51 0.13 0.00 0.00 0.00 0.00 179.25 179.90 1pug h ALA 76 N 1.38 0.69 -0.28 0.00 0.00 -0.63 0.10 119.26 120.52 1pug h ALA 76 Ca 0.11 -0.21 -0.00 0.00 0.00 0.00 0.00 54.91 54.81 1pug h ALA 76 Cb 0.43 -0.20 -0.01 0.00 0.00 0.00 0.00 17.79 18.01 1pug h ALA 76 CO 0.02 0.39 0.16 0.74 0.00 0.00 0.00 179.25 180.56 1pug h PHE 77 N 0.74 0.38 0.00 0.00 -1.00 -1.00 -0.21 116.94 115.85 1pug h PHE 77 Ca 0.16 -0.01 -0.06 0.00 2.81 0.00 0.00 57.97 60.88 1pug h PHE 77 Cb 0.34 -0.12 -0.01 0.00 3.61 0.00 0.00 35.95 39.77 1pug h PHE 77 CO 0.02 0.31 -0.29 -0.91 -1.61 0.00 0.00 178.31 175.83 1pug h ASN 78 N 0.35 0.00 -0.35 2.17 2.35 -0.90 0.11 115.58 119.31 1pug h ASN 78 Ca 0.10 0.00 -0.12 0.00 -0.55 0.00 0.00 56.30 55.73 1pug h ASN 78 Cb 0.05 0.00 -0.01 0.00 0.05 0.00 0.00 38.32 38.40 1pug h ASN 78 CO -0.02 0.29 -0.20 -0.78 -1.65 0.00 0.00 177.43 175.07 1pug h ASP 79 N 0.00 0.85 -0.33 5.81 -0.00 -0.44 -2.13 116.42 120.17 1pug h ASP 79 Ca -0.00 -0.30 -0.16 0.00 -0.00 0.00 0.00 57.03 56.56 1pug h ASP 79 Cb 0.52 -0.23 -0.01 0.00 -0.00 0.00 0.00 39.33 39.61 1pug h ASP 79 CO 0.04 1.03 -0.42 0.00 -0.00 0.00 0.00 179.24 179.89 1pug h ALA 80 N 1.03 0.58 -0.85 -0.78 0.00 -0.44 -1.78 119.26 117.02 1pug h ALA 80 Ca 0.10 -0.47 0.01 0.00 0.00 0.00 0.00 54.91 54.55 1pug h ALA 80 Cb 0.73 -0.11 -0.04 0.00 0.00 0.00 0.00 17.79 18.37 1pug h ALA 80 CO 0.06 0.68 0.56 0.00 0.00 0.00 0.00 179.25 180.55 1pug h ALA 81 N 0.79 1.08 -0.53 0.00 0.00 -0.61 0.11 119.26 120.09 1pug h ALA 81 Ca 0.05 -0.06 -0.10 0.00 0.00 0.00 0.00 54.91 54.80 1pug h ALA 81 Cb 1.01 -0.34 -0.02 0.00 0.00 0.00 0.00 17.79 18.44 1pug h ALA 81 CO 0.10 0.48 -0.07 -0.09 0.00 0.00 0.00 179.25 179.67 1pug h ARG 82 N 1.15 0.99 -0.34 0.00 2.43 -1.21 -2.12 114.38 115.28 1pug h ARG 82 Ca 0.31 -0.35 -0.07 0.00 -0.81 0.00 0.00 59.98 59.06 1pug h ARG 82 Cb -0.13 -0.07 -0.02 0.00 -0.42 0.00 0.00 29.97 29.33 1pug h ARG 82 CO -0.07 1.03 -0.08 0.00 -1.51 0.00 0.00 179.97 179.34 1pug h ARG 83 N 0.86 0.58 0.00 0.20 3.08 -1.06 -2.00 114.38 116.03 1pug h ARG 83 Ca 0.14 -0.16 -0.18 0.00 0.07 0.00 0.00 59.98 59.85 1pug h ARG 83 Cb 0.62 -0.06 -0.02 0.00 0.08 0.00 0.00 29.97 30.59 1pug h ARG 83 CO 0.04 0.66 -0.85 0.97 -1.07 0.00 0.00 179.97 179.72 1pug h ILE 84 N 0.54 1.60 -0.63 2.04 6.09 -0.55 -1.57 117.51 125.03 1pug h ILE 84 Ca 0.10 -2.88 -0.09 0.00 -1.37 0.00 0.00 64.86 60.62 1pug h ILE 84 Cb 0.47 2.56 -0.02 0.00 0.47 0.00 0.00 36.82 40.29 1pug h ILE 84 CO 0.03 0.82 0.04 -0.08 -3.07 0.00 0.00 178.15 175.89 1pug h GLU 85 N 0.01 1.08 -0.21 2.19 4.81 -0.88 -1.26 114.58 120.31 1pug h GLU 85 Ca -0.01 -0.32 0.03 0.00 -0.13 0.00 0.00 59.36 58.93 1pug h GLU 85 Cb 1.50 -0.11 -0.03 0.00 0.63 0.00 0.00 28.75 30.74 1pug h GLU 85 CO 0.11 1.02 0.01 0.93 -0.73 0.00 0.00 179.01 180.35 1pug h GLU 86 N 0.99 0.07 -0.71 1.92 5.08 -1.09 -1.52 114.58 119.33 1pug h GLU 86 Ca 0.18 -0.00 0.03 0.00 -1.00 0.00 0.00 59.36 58.57 1pug h GLU 86 Cb 0.51 -0.02 -0.04 0.00 0.50 0.00 0.00 28.75 29.70 1pug h GLU 86 CO 0.02 0.05 0.45 1.15 -1.00 0.00 0.00 179.01 179.68 1pug h THR 87 N 0.08 1.09 -0.71 1.13 2.02 -1.14 -0.52 112.91 114.86 1pug h THR 87 Ca 0.10 -0.30 -0.06 0.00 0.77 0.00 0.00 66.41 66.92 1pug h THR 87 Cb 0.12 0.15 -0.03 0.00 -1.74 0.00 0.00 68.15 66.65 1pug h THR 87 CO -0.16 0.16 0.20 1.56 0.37 0.00 0.00 175.52 177.65 1pug h GLN 88 N 0.87 1.12 -0.44 6.66 4.20 -1.13 -1.90 115.11 124.49 1pug h GLN 88 Ca 0.29 -0.25 -0.10 0.00 0.06 0.00 0.00 58.65 58.64 1pug h GLN 88 Cb 0.02 -0.16 -0.02 0.00 0.30 0.00 0.00 27.48 27.63 1pug h GLN 88 CO -0.11 0.97 -0.13 0.87 -0.67 0.00 0.00 178.83 179.77 1pug h LYS 89 N 1.06 0.80 -0.37 1.46 1.57 -0.54 -0.77 116.57 119.78 1pug h LYS 89 Ca 0.23 -0.28 -0.07 0.00 -1.87 0.00 0.00 60.65 58.66 1pug h LYS 89 Cb 0.33 -0.06 -0.02 0.00 0.08 0.00 0.00 32.23 32.57 1pug h LYS 89 CO -0.00 0.89 -0.04 0.93 -0.57 0.00 0.00 179.45 180.65 1pug h GLU 90 N 0.72 0.61 -0.22 3.15 4.39 -1.03 -1.71 114.58 120.48 1pug h GLU 90 Ca 0.12 -0.16 -0.17 0.00 0.34 0.00 0.00 59.36 59.49 1pug h GLU 90 Cb 0.62 -0.07 -0.00 0.00 -0.10 0.00 0.00 28.75 29.19 1pug h GLU 90 CO 0.04 0.67 -0.54 -0.22 -1.16 0.00 0.00 179.01 177.80 1pug h LYS 91 N 0.58 0.67 -0.68 2.33 1.63 -0.73 -0.84 116.57 119.53 1pug h LYS 91 Ca 0.11 -0.42 -0.07 0.00 -0.85 0.00 0.00 60.65 59.43 1pug h LYS 91 Cb 0.43 0.05 -0.03 0.00 -0.60 0.00 0.00 32.23 32.08 1pug h LYS 91 CO 0.02 1.04 0.16 0.52 -3.45 0.00 0.00 179.45 177.74 1pug h MET 92 N 0.51 1.08 -0.08 1.90 2.86 -0.97 -1.27 114.93 118.97 1pug h MET 92 Ca 0.01 -0.25 0.02 0.00 -2.06 0.00 0.00 59.70 57.42 1pug h MET 92 Cb 1.11 -0.15 -0.02 0.00 0.06 0.00 0.00 31.60 32.60 1pug h MET 92 CO 0.11 0.96 -0.05 0.00 1.06 0.00 0.00 176.91 178.98 1pug h ALA 93 N 1.14 0.02 -0.43 6.32 0.00 -1.08 -2.37 119.26 122.86 1pug h ALA 93 Ca 0.21 0.03 -0.13 0.00 0.00 0.00 0.00 54.91 55.03 1pug h ALA 93 Cb 0.36 0.12 -0.01 0.00 0.00 0.00 0.00 17.79 18.26 1pug h ALA 93 CO 0.00 -0.52 -0.26 1.03 0.00 0.00 0.00 179.25 179.50 1pug h SER 94 N -0.06 0.94 -0.34 0.00 0.87 -1.03 -0.35 113.55 113.58 1pug h SER 94 Ca 0.05 -0.37 -0.08 0.00 -1.23 0.00 0.00 61.79 60.16 1pug h SER 94 Cb 0.14 -0.26 -0.01 0.00 -0.44 0.00 0.00 62.40 61.83 1pug h SER 94 CO -0.12 1.14 -0.12 0.58 -0.53 0.00 0.00 176.83 177.78 1pug h VAL 95 N 0.77 1.28 -0.06 2.23 2.07 -1.27 -1.48 116.25 119.80 1pug h VAL 95 Ca 0.09 -1.20 -0.09 0.00 0.82 0.00 0.00 66.70 66.32 1pug h VAL 95 Cb 0.82 1.36 0.00 0.00 -1.52 0.00 0.00 31.29 31.95 1pug h VAL 95 CO 0.07 0.39 -0.30 -1.28 0.02 0.00 0.00 177.57 176.47 1pug h SER 96 N 0.46 0.38 0.20 0.57 0.87 -1.24 -0.16 113.55 114.62 1pug h SER 96 Ca 0.08 -0.65 -0.06 0.00 -1.23 0.00 0.00 61.79 59.93 1pug h SER 96 Cb 0.64 -0.11 -0.01 0.00 -0.44 0.00 0.00 62.40 62.48 1pug h SER 96 CO 0.04 0.96 -0.26 0.77 -0.53 0.00 0.00 176.83 177.82 1pug h SER 97 N -0.19 0.11 0.11 6.23 4.64 -1.13 -0.75 113.55 122.58 1pug h SER 97 Ca -0.02 -0.03 0.00 0.00 -0.47 0.00 0.00 61.79 61.27 1pug h SER 97 Cb 0.95 -0.03 0.00 0.00 -0.31 0.00 0.00 62.40 63.02 1pug h SER 97 CO 0.06 0.37 0.00 0.61 -0.87 0.00 0.00 176.83 177.00 1pug n GLY 98 N -0.68 -0.95 3.71 -0.77 0.00 -0.56 -4.88 105.19 101.06 1pug n GLY 98 Ca -0.02 -0.17 -0.28 0.00 0.00 0.00 0.00 46.02 45.56 1pug n GLY 98 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 173.32 174.35 1pug n MET 99 N -1.06 -2.88 0.00 1.61 2.81 -0.29 -4.79 117.12 112.52 1pug n MET 99 Ca 0.19 0.35 0.00 0.00 -1.81 0.00 0.00 57.70 56.43 1pug n MET 99 Cb 0.12 -5.02 0.00 0.00 -0.71 0.00 0.00 33.22 27.61 1pug n MET 99 CO 0.00 0.00 0.00 1.04 1.51 0.00 0.00 175.97 178.52 1pug n GLN 100 N -3.84 0.88 -4.09 0.03 6.02 -0.09 -4.74 117.38 111.55 1pug n GLN 100 Ca 0.04 0.00 -0.22 0.00 -0.01 0.00 0.00 57.00 56.80 1pug n GLN 100 Cb 0.51 -1.16 -0.06 0.00 1.02 0.00 0.00 30.24 30.55 1pug n GLN 100 CO 0.00 0.00 0.00 -0.51 -1.01 0.00 0.00 177.06 175.54 1pug s LEU 101 N -0.63 3.43 0.03 1.08 1.43 -1.26 -5.06 118.68 117.69 1pug s LEU 101 Ca 0.00 -0.57 -0.37 0.00 -1.03 0.00 0.00 54.13 52.16 1pug s LEU 101 Cb 0.00 -1.96 -0.16 0.00 0.03 0.00 0.00 46.19 44.10 1pug s LEU 101 CO 0.00 -0.18 1.42 -2.65 0.23 0.00 0.00 176.35 175.17 1pug n PRO 102 N -1.14 1.19 -2.19 1.29 -0.02 -1.26 -4.88 135.00 127.98 1pug n PRO 102 Ca -0.05 0.43 -0.43 0.00 -2.02 0.00 0.00 63.50 61.44 1pug n PRO 102 Cb 0.60 -2.09 -0.02 0.00 -0.02 0.00 0.00 33.50 31.97 1pug n PRO 102 CO 0.00 0.00 0.00 -1.25 1.98 0.00 0.00 175.50 176.23 1pug s PRO 103 N 1.03 3.71 0.00 0.52 0.04 -1.26 -5.10 135.00 133.93 1pug s PRO 103 Ca 0.87 1.43 0.00 0.00 0.04 0.00 0.00 61.00 63.34 1pug s PRO 103 Cb -0.96 -4.03 0.00 0.00 0.04 0.00 0.00 34.50 29.55 1pug s PRO 103 CO 0.50 -1.39 0.00 0.41 0.04 0.00 0.00 177.00 176.55