#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ug1 s SER 2 N 0.00 3.56 0.15 1.61 0.01 -1.26 -5.01 113.70 112.76 1ug1 s SER 2 Ca 0.00 -0.93 -0.24 0.00 1.31 0.00 0.00 55.95 56.09 1ug1 s SER 2 Cb 0.00 -1.38 0.02 0.00 0.21 0.00 0.00 66.02 64.87 1ug1 s SER 2 CO 0.00 -0.11 1.61 0.77 0.41 0.00 0.00 173.24 175.92 1ug1 h SER 3 N 7.92 -0.96 -0.75 2.44 4.64 -1.99 -1.90 113.55 122.95 1ug1 h SER 3 Ca -0.31 0.16 0.10 0.00 -0.47 0.00 0.00 61.79 61.26 1ug1 h SER 3 Cb 1.10 0.44 -0.12 0.00 -0.31 0.00 0.00 62.40 63.50 1ug1 h SER 3 CO 0.52 -0.32 -0.48 1.23 -0.87 0.00 0.00 176.83 176.91 1ug1 h GLY 4 N -0.30 -0.53 -0.15 -0.77 0.00 -1.98 0.24 103.07 99.57 1ug1 h GLY 4 Ca 0.13 0.64 0.06 0.00 0.00 0.00 0.00 47.33 48.16 1ug1 h GLY 4 CO -0.43 -0.11 -0.43 0.23 0.00 0.00 0.00 176.54 175.80 1ug1 h SER 5 N -0.15 -1.40 -0.29 0.19 0.87 -1.79 0.47 113.55 111.45 1ug1 h SER 5 Ca 0.19 0.20 0.06 0.00 -1.23 0.00 0.00 61.79 61.01 1ug1 h SER 5 Cb 0.53 0.59 -0.08 0.00 -0.44 0.00 0.00 62.40 63.00 1ug1 h SER 5 CO -0.80 -0.40 -0.35 0.28 -0.53 0.00 0.00 176.83 175.04 1ug1 h SER 6 N -0.41 -1.12 -1.00 6.23 0.02 -0.36 1.27 113.55 118.17 1ug1 h SER 6 Ca 0.10 0.18 0.13 0.00 -0.84 0.00 0.00 61.79 61.36 1ug1 h SER 6 Cb 0.61 0.50 -0.09 0.00 0.14 0.00 0.00 62.40 63.56 1ug1 h SER 6 CO -0.49 -0.35 0.63 1.23 -1.14 0.00 0.00 176.83 176.71 1ug1 h GLY 7 N -0.33 1.62 2.00 -3.77 0.00 0.46 1.18 103.07 104.23 1ug1 h GLY 7 Ca 0.14 -0.41 -0.08 0.00 0.00 0.00 0.00 47.33 46.97 1ug1 h GLY 7 CO -0.47 0.14 -0.38 0.00 0.00 0.00 0.00 176.54 175.83 1ug1 h ALA 8 N 1.55 0.91 0.03 3.60 0.00 0.23 -2.97 119.26 122.62 1ug1 h ALA 8 Ca 0.50 -0.35 -0.24 0.00 0.00 0.00 0.00 54.91 54.82 1ug1 h ALA 8 Cb 0.53 -0.06 -0.03 0.00 0.00 0.00 0.00 17.79 18.24 1ug1 h ALA 8 CO -0.27 0.47 -1.19 0.77 0.00 0.00 0.00 179.25 179.03 1ug1 h SER 9 N 0.00 0.09 -0.39 0.00 0.02 0.56 -3.22 113.55 110.60 1ug1 h SER 9 Ca -0.00 -0.11 0.11 0.00 -0.84 0.00 0.00 61.79 60.95 1ug1 h SER 9 Cb 1.00 -0.03 -0.02 0.00 0.14 0.00 0.00 62.40 63.49 1ug1 h SER 9 CO 0.05 1.09 0.54 -0.07 -1.14 0.00 0.00 176.83 177.29 1ug1 h LEU 10 N 0.02 0.00 -0.55 5.07 3.38 0.13 1.77 115.31 125.13 1ug1 h LEU 10 Ca -0.09 0.00 -0.16 0.00 0.09 0.00 0.00 57.88 57.72 1ug1 h LEU 10 Cb 1.86 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 42.60 1ug1 h LEU 10 CO 0.13 0.00 -0.62 -0.07 0.09 0.00 0.00 178.44 177.97 1ug1 h LEU 11 N 0.00 0.42 0.12 1.67 3.38 -1.66 -0.16 115.31 119.07 1ug1 h LEU 11 Ca 0.19 -0.24 -0.36 0.00 0.09 0.00 0.00 57.88 57.55 1ug1 h LEU 11 Cb 1.27 -0.12 -0.02 0.00 0.09 0.00 0.00 40.66 41.88 1ug1 h LEU 11 CO -0.00 0.94 -1.99 0.00 0.09 0.00 0.00 178.44 177.48 1ug1 n ALA 12 N -2.49 0.89 0.34 1.53 0.00 0.49 -4.34 120.51 116.94 1ug1 n ALA 12 Ca -0.03 -0.59 -0.17 0.00 0.00 0.00 0.00 53.44 52.65 1ug1 n ALA 12 Cb 0.64 -0.69 -0.09 0.00 0.00 0.00 0.00 19.45 19.31 1ug1 n ALA 12 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1ug1 h ARG 13 N 0.07 -0.80 -6.19 0.00 2.47 0.17 -3.44 114.38 106.66 1ug1 h ARG 13 Ca -0.42 0.05 -0.52 0.00 -1.26 0.00 0.00 59.98 57.83 1ug1 h ARG 13 Cb 2.04 0.18 -0.06 0.00 -1.65 0.00 0.00 29.97 30.48 1ug1 h ARG 13 CO 0.09 -0.53 -0.55 0.71 0.56 0.00 0.00 179.97 180.25 1ug1 s TYR 14 N -5.98 2.93 0.93 3.04 1.51 -0.08 -5.05 117.35 114.64 1ug1 s TYR 14 Ca -0.17 -0.19 -0.13 0.00 -1.01 0.00 0.00 57.07 55.57 1ug1 s TYR 14 Cb 0.03 -1.41 0.15 0.00 -0.11 0.00 0.00 41.96 40.62 1ug1 s TYR 14 CO 0.62 0.49 1.15 -1.25 -1.11 0.00 0.00 175.55 175.45 1ug1 s PRO 15 N -3.81 1.02 0.19 -1.71 0.04 -1.26 -4.38 135.00 125.09 1ug1 s PRO 15 Ca 0.34 0.24 0.04 0.00 0.04 0.00 0.00 61.00 61.66 1ug1 s PRO 15 Cb -0.07 -1.83 0.08 0.00 0.04 0.00 0.00 34.50 32.72 1ug1 s PRO 15 CO 0.23 -2.27 1.44 -1.00 0.04 0.00 0.00 177.00 175.44 1ug1 h PRO 16 N -1.55 0.16 0.00 0.56 0.13 -1.93 -1.71 132.00 127.67 1ug1 h PRO 16 Ca -0.50 -0.16 0.00 0.00 -0.87 0.00 0.00 66.00 64.47 1ug1 h PRO 16 Cb 1.33 0.04 0.00 0.00 0.13 0.00 0.00 31.00 32.50 1ug1 h PRO 16 CO 0.60 0.87 0.00 -0.85 -0.23 0.00 0.00 178.00 178.39 1ug1 n GLU 17 N -3.70 0.43 0.00 0.86 0.28 -1.26 -1.96 120.64 115.28 1ug1 n GLU 17 Ca -0.03 0.06 0.00 0.00 -0.16 0.00 0.00 57.16 57.03 1ug1 n GLU 17 Cb 0.75 -1.50 0.00 0.00 1.43 0.00 0.00 31.44 32.12 1ug1 n GLU 17 CO 0.00 0.00 0.00 1.63 -0.16 0.00 0.00 177.13 178.60 1ug1 n LYS 18 N -1.19 1.74 -3.04 3.44 5.02 -1.07 -5.00 118.16 118.07 1ug1 n LYS 18 Ca 0.12 -1.08 -0.43 0.00 -2.02 0.00 0.00 58.31 54.90 1ug1 n LYS 18 Cb 0.13 -0.81 -0.06 0.00 -0.02 0.00 0.00 35.03 34.27 1ug1 n LYS 18 CO 0.00 0.00 0.00 -0.51 -0.52 0.00 0.00 177.40 176.37 1ug1 s LEU 19 N -0.59 4.32 0.01 -0.35 1.43 -0.67 0.17 118.68 123.00 1ug1 s LEU 19 Ca 0.00 -0.09 0.05 0.00 -1.03 0.00 0.00 54.13 53.06 1ug1 s LEU 19 Cb 0.00 -2.86 -0.02 0.00 0.03 0.00 0.00 46.19 43.34 1ug1 s LEU 19 CO 0.00 -0.80 -0.15 -0.36 0.23 0.00 0.00 176.35 175.27 1ug1 s PHE 20 N 3.01 1.35 0.39 0.29 0.08 0.26 -1.49 117.98 121.87 1ug1 s PHE 20 Ca 0.27 -0.30 0.08 0.00 0.12 0.00 0.00 56.93 57.10 1ug1 s PHE 20 Cb -0.13 -0.84 -0.01 0.00 -0.57 0.00 0.00 43.02 41.47 1ug1 s PHE 20 CO 0.19 0.01 0.43 -1.14 -0.10 0.00 0.00 175.22 174.62 1ug1 s GLN 21 N -0.69 2.73 -0.46 0.44 0.74 0.81 0.02 119.66 123.24 1ug1 s GLN 21 Ca 0.05 -1.34 -0.27 0.00 0.05 0.00 0.00 55.36 53.85 1ug1 s GLN 21 Cb -0.07 -2.57 0.03 0.00 1.10 0.00 0.00 33.01 31.51 1ug1 s GLN 21 CO 0.00 -0.14 1.01 0.00 -0.55 0.00 0.00 175.29 175.61 1ug1 s ALA 22 N -2.37 3.21 0.17 1.58 0.00 -0.79 -0.88 121.76 122.69 1ug1 s ALA 22 Ca 0.49 -0.66 -0.14 0.00 0.00 0.00 0.00 51.96 51.65 1ug1 s ALA 22 Cb -0.06 -3.73 0.13 0.00 0.00 0.00 0.00 23.12 19.45 1ug1 s ALA 22 CO 0.30 -2.11 1.73 0.93 0.00 0.00 0.00 175.76 176.61 1ug1 h GLU 23 N 9.10 0.26 -4.06 0.00 4.39 -0.29 -3.37 114.58 120.61 1ug1 h GLU 23 Ca -0.24 -0.02 -0.14 0.00 0.34 0.00 0.00 59.36 59.31 1ug1 h GLU 23 Cb 1.07 -0.06 -0.12 0.00 -0.10 0.00 0.00 28.75 29.54 1ug1 h GLU 23 CO 1.06 0.17 -0.35 -0.98 -1.16 0.00 0.00 179.01 177.76 1ug1 s ARG 24 N -6.15 1.37 -0.73 2.33 1.70 -1.25 -4.85 118.95 111.37 1ug1 s ARG 24 Ca -0.13 -1.40 -0.26 0.00 -0.47 0.00 0.00 55.73 53.47 1ug1 s ARG 24 Cb 0.14 0.38 -0.10 0.00 -0.57 0.00 0.00 34.95 34.79 1ug1 s ARG 24 CO 0.72 -0.52 2.32 -0.80 -1.08 0.00 0.00 175.30 175.95 1ug1 s ASN 25 N -3.07 4.23 0.25 -2.89 -0.87 -1.26 -3.90 114.94 107.43 1ug1 s ASN 25 Ca 0.29 0.21 -0.30 0.00 -1.57 0.00 0.00 52.86 51.49 1ug1 s ASN 25 Cb 0.03 -2.54 -0.09 0.00 -0.02 0.00 0.00 41.25 38.63 1ug1 s ASN 25 CO 0.09 -3.44 1.05 0.12 -2.57 0.00 0.00 177.10 172.36 1ug1 s PHE 26 N 13.35 3.71 -0.12 2.20 2.19 -0.99 -4.94 117.98 133.37 1ug1 s PHE 26 Ca 0.90 1.75 0.01 0.00 0.33 0.00 0.00 56.93 59.92 1ug1 s PHE 26 Cb -0.13 -3.19 -0.01 0.00 -1.31 0.00 0.00 43.02 38.38 1ug1 s PHE 26 CO 0.12 -0.25 -0.16 1.21 1.83 0.00 0.00 175.22 177.97 1ug1 s ASN 27 N -0.83 3.76 0.09 6.13 3.84 -1.26 -1.57 114.94 125.10 1ug1 s ASN 27 Ca 0.44 -0.39 -0.31 0.00 0.21 0.00 0.00 52.86 52.81 1ug1 s ASN 27 Cb -0.30 -1.56 -0.09 0.00 -0.55 0.00 0.00 41.25 38.75 1ug1 s ASN 27 CO 0.37 0.16 1.77 0.00 -2.79 0.00 0.00 177.10 176.62 1ug1 s ALA 28 N 0.35 3.72 -0.18 1.71 0.00 -1.26 -4.86 121.76 121.23 1ug1 s ALA 28 Ca -0.13 1.33 -0.03 0.00 0.00 0.00 0.00 51.96 53.13 1ug1 s ALA 28 Cb -0.16 -3.74 -0.10 0.00 0.00 0.00 0.00 23.12 19.11 1ug1 s ALA 28 CO 0.07 -1.21 -0.19 0.00 0.00 0.00 0.00 175.76 174.42 1ug1 n ALA 29 N 5.84 1.69 -2.82 0.00 0.00 -1.26 -4.94 120.51 119.02 1ug1 n ALA 29 Ca 0.17 -0.75 -0.18 0.00 0.00 0.00 0.00 53.44 52.68 1ug1 n ALA 29 Cb 0.39 0.16 0.07 0.00 0.00 0.00 0.00 19.45 20.07 1ug1 n ALA 29 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.50 178.54 1ug1 n GLN 30 N -3.36 0.44 0.16 0.00 6.02 -1.26 -4.98 117.38 114.39 1ug1 n GLN 30 Ca -0.34 -2.26 0.13 0.00 -0.01 0.00 0.00 57.00 54.52 1ug1 n GLN 30 Cb 0.80 -0.32 0.29 0.00 1.02 0.00 0.00 30.24 32.04 1ug1 n GLN 30 CO 0.00 0.00 0.00 -0.44 -1.01 0.00 0.00 177.06 175.61 1ug1 h ASP 31 N -0.14 0.00 0.42 1.08 3.32 -2.01 -3.13 116.42 115.96 1ug1 h ASP 31 Ca -0.23 -0.00 -0.23 0.00 0.02 0.00 0.00 57.03 56.59 1ug1 h ASP 31 Cb 0.94 0.00 -0.04 0.00 0.22 0.00 0.00 39.33 40.45 1ug1 h ASP 31 CO 0.29 0.00 -1.76 0.18 -1.72 0.00 0.00 179.24 176.22 1ug1 n LEU 32 N -2.64 0.58 -4.77 1.55 4.77 -1.26 -4.91 117.00 110.32 1ug1 n LEU 32 Ca 0.05 0.26 -0.38 0.00 -0.03 0.00 0.00 56.01 55.90 1ug1 n LEU 32 Cb 0.48 0.19 -0.02 0.00 -2.33 0.00 0.00 43.42 41.73 1ug1 n LEU 32 CO 0.32 0.27 0.84 -1.81 -1.33 0.00 0.00 177.39 175.68 1ug1 s ASP 33 N -5.65 6.56 -0.03 -1.43 1.11 -1.19 -2.71 116.67 113.33 1ug1 s ASP 33 Ca -0.05 2.35 0.03 0.00 0.18 0.00 0.00 52.55 55.06 1ug1 s ASP 33 Cb 0.08 -2.62 0.00 0.00 1.07 0.00 0.00 42.92 41.46 1ug1 s ASP 33 CO 0.83 -0.65 -0.10 0.68 1.18 0.00 0.00 175.17 177.11 1ug1 s VAL 34 N -1.40 0.85 0.34 -1.27 -7.23 -1.26 -4.64 120.40 105.79 1ug1 s VAL 34 Ca 0.56 -0.39 -0.28 0.00 -1.81 0.00 0.00 61.98 60.06 1ug1 s VAL 34 Cb -0.31 -0.75 -0.12 0.00 0.56 0.00 0.00 36.38 35.76 1ug1 s VAL 34 CO 0.39 0.26 1.29 -1.20 -0.31 0.00 0.00 175.10 175.54 1ug1 n SER 35 N 3.29 2.77 -4.13 4.85 7.64 -1.26 -4.46 113.62 122.31 1ug1 n SER 35 Ca -0.18 1.21 -0.10 0.00 1.01 0.00 0.00 58.87 60.81 1ug1 n SER 35 Cb 0.54 -1.48 -0.10 0.00 -1.01 0.00 0.00 64.21 62.16 1ug1 n SER 35 CO 0.00 0.00 0.00 -0.76 -3.01 0.00 0.00 175.04 171.27 1ug1 s LEU 36 N -1.00 2.48 -0.13 -3.43 1.43 -0.61 -4.95 118.68 112.47 1ug1 s LEU 36 Ca 0.56 -0.96 -0.00 0.00 -1.03 0.00 0.00 54.13 52.69 1ug1 s LEU 36 Cb -0.57 0.01 -0.02 0.00 0.03 0.00 0.00 46.19 45.65 1ug1 s LEU 36 CO 0.62 -0.49 -0.12 -0.22 0.23 0.00 0.00 176.35 176.37 1ug1 s LEU 37 N -2.87 2.75 0.37 1.79 2.96 -1.26 -2.34 118.68 120.08 1ug1 s LEU 37 Ca 0.08 -0.31 0.20 0.00 -0.22 0.00 0.00 54.13 53.88 1ug1 s LEU 37 Cb 0.05 -1.62 1.32 0.00 0.50 0.00 0.00 46.19 46.44 1ug1 s LEU 37 CO -0.06 0.17 1.58 1.05 -1.32 0.00 0.00 176.35 177.77 1ug1 h GLU 38 N 6.69 0.00 -0.16 1.98 4.11 -1.72 2.47 114.58 127.96 1ug1 h GLU 38 Ca -0.26 -0.00 -0.16 0.00 0.07 0.00 0.00 59.36 59.01 1ug1 h GLU 38 Cb 1.21 -0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.45 1ug1 h GLU 38 CO 0.56 0.00 -0.56 0.78 0.07 0.00 0.00 179.01 179.87 1ug1 h GLY 39 N 0.00 0.54 -3.12 1.06 0.00 -1.93 -3.15 103.07 96.47 1ug1 h GLY 39 Ca 0.84 -0.63 -0.55 0.00 0.00 0.00 0.00 47.33 46.99 1ug1 h GLY 39 CO -0.78 0.56 0.57 1.22 0.00 0.00 0.00 176.54 178.11 1ug1 n ASP 40 N -3.94 2.66 -4.48 0.19 8.00 0.83 -4.78 116.55 115.03 1ug1 n ASP 40 Ca -0.03 1.02 -0.28 0.00 0.71 0.00 0.00 54.79 56.21 1ug1 n ASP 40 Cb 0.60 -1.55 -0.11 0.00 -0.02 0.00 0.00 41.12 40.04 1ug1 n ASP 40 CO 0.00 0.00 0.00 -0.22 -0.39 0.00 0.00 177.20 176.59 1ug1 s LEU 41 N -2.83 2.67 0.10 0.64 2.96 -1.26 -1.88 118.68 119.08 1ug1 s LEU 41 Ca 0.68 -0.67 -0.02 0.00 -0.22 0.00 0.00 54.13 53.89 1ug1 s LEU 41 Cb -0.44 -1.44 -0.04 0.00 0.50 0.00 0.00 46.19 44.77 1ug1 s LEU 41 CO 0.53 0.14 0.05 0.68 -1.32 0.00 0.00 176.35 176.42 1ug1 s VAL 42 N -1.45 0.14 -0.25 1.68 -7.23 0.10 -4.69 120.40 108.71 1ug1 s VAL 42 Ca 0.20 -1.80 0.02 0.00 -1.81 0.00 0.00 61.98 58.60 1ug1 s VAL 42 Cb -0.09 -1.81 0.06 0.00 0.56 0.00 0.00 36.38 35.10 1ug1 s VAL 42 CO 0.11 -0.65 -0.10 -0.83 -0.31 0.00 0.00 175.10 173.32 1ug1 s GLY 43 N -2.99 1.55 0.05 2.32 0.00 -1.22 -0.58 107.32 106.46 1ug1 s GLY 43 Ca 0.17 -1.64 -0.37 0.00 0.00 0.00 0.00 44.72 42.87 1ug1 s GLY 43 CO -0.03 0.70 1.04 -0.62 0.00 0.00 0.00 173.10 174.19 1ug1 n VAL 44 N 4.50 0.32 -0.07 1.40 0.31 0.13 -3.63 118.33 121.29 1ug1 n VAL 44 Ca -0.14 -0.08 -0.13 0.00 -0.01 0.00 0.00 64.34 63.99 1ug1 n VAL 44 Cb 0.43 -0.18 -0.04 0.00 -0.91 0.00 0.00 33.84 33.14 1ug1 n VAL 44 CO 0.00 0.00 0.00 -0.38 -1.32 0.00 0.00 176.83 175.13 1ug1 n ILE 45 N 1.45 1.31 -4.77 2.52 5.41 0.27 -4.90 119.36 120.64 1ug1 n ILE 45 Ca 0.19 0.02 -0.25 0.00 1.00 0.00 0.00 62.75 63.71 1ug1 n ILE 45 Cb 0.13 -2.00 -0.16 0.00 -0.71 0.00 0.00 39.64 36.90 1ug1 n ILE 45 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 176.55 176.01 1ug1 s LYS 46 N -2.55 1.64 -0.22 0.38 1.02 -1.01 -4.99 119.74 114.00 1ug1 s LYS 46 Ca -0.24 -0.56 0.05 0.00 0.02 0.00 0.00 55.97 55.24 1ug1 s LYS 46 Cb 0.06 -1.44 0.47 0.00 -0.52 0.00 0.00 37.83 36.40 1ug1 s LYS 46 CO 0.33 0.23 1.45 1.63 -0.92 0.00 0.00 175.35 178.07 1ug1 n LYS 47 N 3.15 2.58 -3.64 1.68 4.76 -1.26 -1.86 118.16 123.56 1ug1 n LYS 47 Ca -0.18 -1.96 -0.04 0.00 -2.87 0.00 0.00 58.31 53.26 1ug1 n LYS 47 Cb 0.53 -1.86 -0.07 0.00 -1.84 0.00 0.00 35.03 31.79 1ug1 n LYS 47 CO 0.00 0.00 0.00 0.15 -1.37 0.00 0.00 177.40 176.18 1ug1 s LYS 48 N -2.11 0.46 0.67 1.97 1.02 -1.26 -4.64 119.74 115.85 1ug1 s LYS 48 Ca 0.36 0.75 -0.11 0.00 0.02 0.00 0.00 55.97 56.99 1ug1 s LYS 48 Cb 0.29 0.11 -0.01 0.00 -0.52 0.00 0.00 37.83 37.70 1ug1 s LYS 48 CO 0.08 -0.09 1.05 0.16 -0.92 0.00 0.00 175.35 175.64 1ug1 s ASP 49 N 1.24 5.60 -1.22 2.83 1.47 -0.99 -4.82 116.67 120.78 1ug1 s ASP 49 Ca -0.08 1.57 -0.08 0.00 1.18 0.00 0.00 52.55 55.15 1ug1 s ASP 49 Cb -0.04 -2.49 -0.07 0.00 -0.34 0.00 0.00 42.92 39.98 1ug1 s ASP 49 CO -0.14 -1.30 2.45 -0.81 0.68 0.00 0.00 175.17 176.05 1ug1 n PRO 50 N -3.01 2.74 0.00 2.11 -0.04 -1.26 -3.01 135.00 132.53 1ug1 n PRO 50 Ca 0.07 -1.80 0.00 0.00 -0.04 0.00 0.00 63.50 61.73 1ug1 n PRO 50 Cb 0.54 -2.63 0.00 0.00 -0.04 0.00 0.00 33.50 31.36 1ug1 n PRO 50 CO 0.00 0.00 0.00 -1.33 -0.04 0.00 0.00 175.50 174.13 1ug1 n MET 51 N 4.11 0.00 0.00 0.54 2.81 -1.26 -5.08 117.12 118.24 1ug1 n MET 51 Ca 0.59 0.00 0.00 0.00 -1.81 0.00 0.00 57.70 56.48 1ug1 n MET 51 Cb 0.19 0.00 0.00 0.00 -0.71 0.00 0.00 33.22 32.70 1ug1 n MET 51 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 1ug1 n GLY 52 N -1.45 0.07 3.56 3.03 0.00 -1.16 -5.16 105.19 104.07 1ug1 n GLY 52 Ca 0.00 -0.45 -0.04 0.00 0.00 0.00 0.00 46.02 45.53 1ug1 n GLY 52 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1ug1 s SER 53 N 0.00 -0.92 0.04 1.61 0.15 -1.26 -5.01 113.70 108.30 1ug1 s SER 53 Ca 0.00 1.43 0.25 0.00 0.70 0.00 0.00 55.95 58.33 1ug1 s SER 53 Cb 0.00 1.82 0.47 0.00 -1.71 0.00 0.00 66.02 66.59 1ug1 s SER 53 CO 0.00 -0.23 1.39 0.00 1.20 0.00 0.00 173.24 175.60 1ug1 n GLN 54 N 5.07 0.10 -0.05 5.44 0.00 -1.26 -2.34 117.38 124.33 1ug1 n GLN 54 Ca -0.14 0.02 0.05 0.00 0.00 0.00 0.00 57.00 56.93 1ug1 n GLN 54 Cb 0.52 -1.56 0.40 0.00 0.00 0.00 0.00 30.24 29.61 1ug1 n GLN 54 CO 0.00 0.00 0.00 -0.97 0.00 0.00 0.00 177.06 176.09 1ug1 h ASN 55 N 0.00 0.53 -3.54 2.61 -1.24 -1.95 -3.40 115.58 108.59 1ug1 h ASN 55 Ca 0.00 -0.01 -0.67 0.00 0.71 0.00 0.00 56.30 56.33 1ug1 h ASN 55 Cb 0.58 -0.13 -0.23 0.00 0.73 0.00 0.00 38.32 39.28 1ug1 h ASN 55 CO 0.00 0.37 -0.72 -0.60 -1.29 0.00 0.00 177.43 175.19 1ug1 s ARG 56 N -5.55 3.13 0.25 6.67 3.52 -1.25 -3.81 118.95 121.92 1ug1 s ARG 56 Ca -0.09 -0.61 0.11 0.00 -0.13 0.00 0.00 55.73 55.01 1ug1 s ARG 56 Cb 0.18 -2.64 -0.05 0.00 -1.56 0.00 0.00 34.95 30.88 1ug1 s ARG 56 CO 0.74 0.42 -0.18 -1.58 -0.81 0.00 0.00 175.30 173.89 1ug1 s TRP 57 N -0.15 2.10 -0.24 5.12 0.51 -0.69 -3.42 118.94 122.18 1ug1 s TRP 57 Ca 0.01 -0.41 -0.08 0.00 -2.12 0.00 0.00 56.10 53.50 1ug1 s TRP 57 Cb -0.13 -0.93 -0.04 0.00 -0.81 0.00 0.00 33.47 31.56 1ug1 s TRP 57 CO 0.03 0.60 0.10 -1.17 -0.51 0.00 0.00 176.95 176.01 1ug1 s LEU 58 N -3.44 3.72 0.23 2.99 2.96 -0.78 -1.95 118.68 122.41 1ug1 s LEU 58 Ca 0.27 -0.07 0.08 0.00 -0.22 0.00 0.00 54.13 54.20 1ug1 s LEU 58 Cb -0.04 -1.99 -0.05 0.00 0.50 0.00 0.00 46.19 44.61 1ug1 s LEU 58 CO 0.12 0.02 -0.14 0.27 -1.32 0.00 0.00 176.35 175.30 1ug1 s ILE 59 N 1.31 1.85 -0.17 6.68 -5.25 -0.66 0.94 121.20 125.90 1ug1 s ILE 59 Ca 0.06 -2.23 -0.01 0.00 -0.99 0.00 0.00 60.65 57.47 1ug1 s ILE 59 Cb -0.15 -2.14 -0.01 0.00 2.95 0.00 0.00 42.46 43.12 1ug1 s ILE 59 CO 0.05 -0.53 -0.12 -0.62 -1.79 0.00 0.00 174.94 171.93 1ug1 s ASP 60 N -3.36 3.92 -0.39 4.36 -1.08 -1.24 -2.06 116.67 116.81 1ug1 s ASP 60 Ca 0.25 -0.41 0.00 0.00 -0.52 0.00 0.00 52.55 51.86 1ug1 s ASP 60 Cb -0.01 -1.62 0.36 0.00 -1.46 0.00 0.00 42.92 40.19 1ug1 s ASP 60 CO 0.09 0.07 1.86 -0.46 0.52 0.00 0.00 175.17 177.25 1ug1 n ASN 61 N 4.15 5.58 -2.00 -0.34 6.94 -1.08 -3.43 115.26 125.08 1ug1 n ASN 61 Ca -0.19 -3.23 -0.12 0.00 -0.02 0.00 0.00 54.58 51.02 1ug1 n ASN 61 Cb 0.52 -0.91 -0.02 0.00 -2.36 0.00 0.00 39.78 37.00 1ug1 n ASN 61 CO 0.00 0.00 0.00 0.61 -1.03 0.00 0.00 177.26 176.84 1ug1 n GLY 62 N -0.31 0.15 2.01 4.83 0.00 -1.26 -4.50 105.19 106.10 1ug1 n GLY 62 Ca 0.41 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.43 1ug1 n GLY 62 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 173.32 172.70 1ug1 n VAL 63 N -2.71 0.00 -3.62 1.61 0.31 -1.26 -5.01 118.33 107.65 1ug1 n VAL 63 Ca -0.13 0.00 -0.03 0.00 -0.01 0.00 0.00 64.34 64.17 1ug1 n VAL 63 Cb 0.52 -0.38 -0.00 0.00 -0.91 0.00 0.00 33.84 33.06 1ug1 n VAL 63 CO 0.00 0.00 0.00 1.07 -1.32 0.00 0.00 176.83 176.58 1ug1 n THR 64 N -2.64 0.00 -3.92 2.52 5.66 -1.26 -5.15 114.28 109.49 1ug1 n THR 64 Ca 0.00 -0.32 -0.35 0.00 -3.05 0.00 0.00 64.05 60.33 1ug1 n THR 64 Cb 0.00 0.20 -0.14 0.00 -1.55 0.00 0.00 70.33 68.84 1ug1 n THR 64 CO 0.00 0.00 0.00 -0.54 -3.05 0.00 0.00 175.07 171.48 1ug1 s LYS 65 N -2.14 3.45 0.17 1.09 1.02 -1.26 -2.65 119.74 119.43 1ug1 s LYS 65 Ca 0.05 -0.59 0.06 0.00 0.02 0.00 0.00 55.97 55.51 1ug1 s LYS 65 Cb -0.00 -3.06 -0.05 0.00 -0.52 0.00 0.00 37.83 34.20 1ug1 s LYS 65 CO 0.04 -0.16 -0.12 0.20 -0.92 0.00 0.00 175.35 174.38 1ug1 s GLY 66 N 1.42 1.24 -0.17 -3.33 0.00 -0.88 -4.89 107.32 100.71 1ug1 s GLY 66 Ca 0.05 -1.57 -0.01 0.00 0.00 0.00 0.00 44.72 43.19 1ug1 s GLY 66 CO -0.01 -1.67 -0.11 -1.36 0.00 0.00 0.00 173.10 169.95 1ug1 s PHE 67 N -3.13 2.86 0.06 1.90 0.40 -1.10 -1.65 117.98 117.32 1ug1 s PHE 67 Ca 0.19 -0.93 -0.04 0.00 -0.60 0.00 0.00 56.93 55.55 1ug1 s PHE 67 Cb 0.01 -1.96 -0.02 0.00 0.51 0.00 0.00 43.02 41.56 1ug1 s PHE 67 CO 0.04 -0.44 0.06 0.14 0.70 0.00 0.00 175.22 175.71 1ug1 s VAL 68 N 0.95 0.18 0.01 -0.44 -7.23 -0.82 -4.39 120.40 108.66 1ug1 s VAL 68 Ca -0.02 -1.46 -0.29 0.00 -1.81 0.00 0.00 61.98 58.40 1ug1 s VAL 68 Cb -0.15 -1.32 -0.04 0.00 0.56 0.00 0.00 36.38 35.43 1ug1 s VAL 68 CO -0.01 -0.81 0.93 -0.31 -0.31 0.00 0.00 175.10 174.59 1ug1 s TYR 69 N -3.62 3.68 0.59 2.82 2.02 -1.26 -1.70 117.35 119.87 1ug1 s TYR 69 Ca 0.04 1.64 0.32 0.00 -0.37 0.00 0.00 57.07 58.70 1ug1 s TYR 69 Cb 0.05 -3.05 1.27 0.00 -0.40 0.00 0.00 41.96 39.83 1ug1 s TYR 69 CO -0.09 0.05 1.56 0.66 -1.57 0.00 0.00 175.55 176.16 1ug1 h SER 70 N 6.55 0.00 -0.87 2.29 4.64 -1.90 1.51 113.55 125.77 1ug1 h SER 70 Ca -0.41 0.00 0.04 0.00 -0.47 0.00 0.00 61.79 60.94 1ug1 h SER 70 Cb 1.21 0.00 -0.05 0.00 -0.31 0.00 0.00 62.40 63.25 1ug1 h SER 70 CO 0.74 0.00 0.57 -1.28 -0.87 0.00 0.00 176.83 176.00 1ug1 h SER 71 N 0.00 0.93 0.61 4.97 0.87 -1.90 0.19 113.55 119.22 1ug1 h SER 71 Ca 0.50 -0.01 0.00 0.00 -1.23 0.00 0.00 61.79 61.05 1ug1 h SER 71 Cb 2.53 -0.21 0.00 0.00 -0.44 0.00 0.00 62.40 64.28 1ug1 h SER 71 CO -0.01 0.64 0.00 0.49 -0.53 0.00 0.00 176.83 177.42 1ug1 n PHE 72 N -4.45 0.00 -4.35 2.24 3.72 0.52 -4.78 117.46 110.35 1ug1 n PHE 72 Ca 0.12 0.00 -0.24 0.00 -0.05 0.00 0.00 57.45 57.28 1ug1 n PHE 72 Cb 0.11 -0.32 -0.09 0.00 -0.94 0.00 0.00 39.48 38.25 1ug1 n PHE 72 CO 0.00 0.00 0.00 -0.51 -0.05 0.00 0.00 176.76 176.20 1ug1 s LEU 73 N -2.65 2.94 0.03 4.37 1.43 0.68 0.39 118.68 125.87 1ug1 s LEU 73 Ca 0.25 -0.76 0.03 0.00 -1.03 0.00 0.00 54.13 52.61 1ug1 s LEU 73 Cb 0.19 -1.49 -0.02 0.00 0.03 0.00 0.00 46.19 44.90 1ug1 s LEU 73 CO 0.45 0.04 -0.09 -1.59 0.23 0.00 0.00 176.35 175.39 1ug1 s LYS 74 N -3.44 0.60 -0.54 1.70 0.00 -0.06 -4.72 119.74 113.27 1ug1 s LYS 74 Ca 0.29 -0.66 -0.28 0.00 0.00 0.00 0.00 55.97 55.33 1ug1 s LYS 74 Cb -0.06 -0.47 0.01 0.00 0.00 0.00 0.00 37.83 37.30 1ug1 s LYS 74 CO 0.17 0.10 1.49 -1.25 0.00 0.00 0.00 175.35 175.86 1ug1 s PRO 75 N -1.22 3.25 0.87 1.78 0.04 -1.26 -0.13 135.00 138.33 1ug1 s PRO 75 Ca -0.05 0.56 -0.11 0.00 0.04 0.00 0.00 61.00 61.44 1ug1 s PRO 75 Cb -0.08 -4.15 0.17 0.00 0.04 0.00 0.00 34.50 30.48 1ug1 s PRO 75 CO 0.01 -1.99 0.38 0.98 0.04 0.00 0.00 177.00 176.41 1ug1 n TYR 76 N 9.90 -2.35 -3.05 0.56 9.36 -0.56 -4.94 117.16 126.09 1ug1 n TYR 76 Ca 0.14 -0.05 0.02 0.00 3.32 0.00 0.00 57.90 61.33 1ug1 n TYR 76 Cb 0.49 -1.17 -0.00 0.00 -0.63 0.00 0.00 39.34 38.03 1ug1 n TYR 76 CO 0.00 0.00 0.00 -0.80 0.22 0.00 0.00 176.86 176.28 1ug1 s ASN 77 N -1.97 -1.01 0.00 2.98 0.01 -1.26 -5.00 114.94 108.70 1ug1 s ASN 77 Ca 0.29 -0.33 0.20 0.00 -0.71 0.00 0.00 52.86 52.31 1ug1 s ASN 77 Cb -0.05 1.38 1.18 0.00 0.41 0.00 0.00 41.25 44.16 1ug1 s ASN 77 CO 0.25 -0.13 1.61 -0.81 -1.51 0.00 0.00 177.10 176.51 1ug1 n PRO 78 N 4.41 0.75 -1.50 -0.60 -0.04 -1.26 -4.82 135.00 131.94 1ug1 n PRO 78 Ca 0.08 0.00 -0.38 0.00 -0.04 0.00 0.00 63.50 63.17 1ug1 n PRO 78 Cb 0.59 -1.41 -0.16 0.00 -0.04 0.00 0.00 33.50 32.47 1ug1 n PRO 78 CO 0.00 0.00 0.00 0.54 -0.04 0.00 0.00 175.50 176.00 1ug1 n ARG 79 N -0.91 0.01 -2.06 0.54 1.74 -1.26 -1.97 116.66 112.76 1ug1 n ARG 79 Ca 0.15 -0.00 -0.02 0.00 -0.77 0.00 0.00 57.85 57.20 1ug1 n ARG 79 Cb 0.07 -1.44 0.00 0.00 -1.02 0.00 0.00 32.46 30.07 1ug1 n ARG 79 CO 0.00 0.00 0.00 -2.13 -1.52 0.00 0.00 177.63 173.98 1ug1 n ARG 80 N 7.98 -1.17 -0.06 5.56 0.63 -1.26 -5.03 116.66 123.30 1ug1 n ARG 80 Ca 0.66 1.29 -0.04 0.00 -0.92 0.00 0.00 57.85 58.84 1ug1 n ARG 80 Cb 0.06 -3.17 -0.02 0.00 0.45 0.00 0.00 32.46 29.78 1ug1 n ARG 80 CO 0.00 0.00 0.00 0.77 -2.51 0.00 0.00 177.63 175.89 1ug1 h SER 81 N 1.00 0.00 -4.81 6.15 0.02 -1.77 -3.50 113.55 110.63 1ug1 h SER 81 Ca 0.00 -0.06 0.00 0.00 -0.84 0.00 0.00 61.79 60.89 1ug1 h SER 81 Cb 0.30 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.84 1ug1 h SER 81 CO 0.07 0.70 -0.38 1.57 -1.14 0.00 0.00 176.83 177.65 1ug1 n HIS 82 N -4.67 -2.76 -3.98 3.45 -0.00 -1.26 -5.07 115.22 100.92 1ug1 n HIS 82 Ca -0.06 1.11 -0.09 0.00 -0.00 0.00 0.00 57.72 58.68 1ug1 n HIS 82 Cb 0.19 -3.56 -0.05 0.00 -0.00 0.00 0.00 29.99 26.57 1ug1 n HIS 82 CO 0.00 0.00 0.00 -1.12 -0.00 0.00 0.00 176.34 175.22 1ug1 s SER 83 N -2.30 -0.03 -0.06 0.26 0.01 -1.26 -5.17 113.70 105.16 1ug1 s SER 83 Ca 0.19 -0.95 -0.02 0.00 1.31 0.00 0.00 55.95 56.48 1ug1 s SER 83 Cb -0.05 0.62 0.04 0.00 0.21 0.00 0.00 66.02 66.83 1ug1 s SER 83 CO 0.61 -1.20 0.13 -0.62 0.41 0.00 0.00 173.24 172.57 1ug1 s ASP 84 N -3.03 -0.06 0.26 2.44 2.15 -1.26 -5.15 116.67 112.02 1ug1 s ASP 84 Ca 0.22 0.26 -0.21 0.00 0.43 0.00 0.00 52.55 53.25 1ug1 s ASP 84 Cb -0.01 0.15 0.06 0.00 -0.30 0.00 0.00 42.92 42.81 1ug1 s ASP 84 CO 0.10 -0.15 0.89 0.00 -0.17 0.00 0.00 175.17 175.84 1ug1 s ALA 85 N 1.19 -1.28 -0.19 3.66 0.00 -1.26 -5.19 121.76 118.69 1ug1 s ALA 85 Ca -0.09 -0.35 -0.34 0.00 0.00 0.00 0.00 51.96 51.17 1ug1 s ALA 85 Cb -0.12 0.72 0.14 0.00 0.00 0.00 0.00 23.12 23.86 1ug1 s ALA 85 CO -0.06 -1.03 1.20 0.45 0.00 0.00 0.00 175.76 176.32 1ug1 s SER 86 N -3.11 -0.15 -0.16 0.00 0.15 -1.26 -5.19 113.70 103.98 1ug1 s SER 86 Ca 0.16 0.02 -0.35 0.00 0.70 0.00 0.00 55.95 56.48 1ug1 s SER 86 Cb -0.04 0.15 0.15 0.00 -1.71 0.00 0.00 66.02 64.58 1ug1 s SER 86 CO 0.07 -0.24 1.42 -0.94 1.20 0.00 0.00 173.24 174.74 1ug1 s SER 87 N -2.10 -0.01 0.00 5.45 1.04 -1.26 -5.13 113.70 111.70 1ug1 s SER 87 Ca 0.09 -0.01 0.00 0.00 0.48 0.00 0.00 55.95 56.51 1ug1 s SER 87 Cb -0.01 0.02 0.00 0.00 0.10 0.00 0.00 66.02 66.13 1ug1 s SER 87 CO -0.05 -0.03 0.00 0.61 0.98 0.00 0.00 173.24 174.75 1ug1 n GLY 88 N -0.33 -1.93 3.81 7.32 0.00 -1.26 -5.17 105.19 107.62 1ug1 n GLY 88 Ca -0.05 0.99 -0.30 0.00 0.00 0.00 0.00 46.02 46.66 1ug1 n GLY 88 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1ug1 s PRO 89 N 0.00 2.18 -0.19 1.61 0.04 -1.26 -5.07 135.00 132.31 1ug1 s PRO 89 Ca 0.00 0.67 -0.35 0.00 0.04 0.00 0.00 61.00 61.35 1ug1 s PRO 89 Cb 0.00 -1.93 0.15 0.00 0.04 0.00 0.00 34.50 32.76 1ug1 s PRO 89 CO 0.00 -1.56 1.38 0.45 0.04 0.00 0.00 177.00 177.30 1ug1 s SER 90 N -3.90 -0.03 0.43 6.66 0.15 -1.26 -5.16 113.70 110.59 1ug1 s SER 90 Ca 0.60 -0.02 0.00 0.00 0.70 0.00 0.00 55.95 57.24 1ug1 s SER 90 Cb -0.14 0.04 0.00 0.00 -1.71 0.00 0.00 66.02 64.21 1ug1 s SER 90 CO 0.54 -0.07 0.00 -1.20 1.20 0.00 0.00 173.24 173.72 1ug1 n SER 91 N -0.23 -5.61 0.00 5.45 7.64 -1.26 -5.37 113.62 114.24 1ug1 n SER 91 Ca -0.02 0.99 0.00 0.00 1.01 0.00 0.00 58.87 60.86 1ug1 n SER 91 Cb 0.60 -3.48 0.00 0.00 -1.01 0.00 0.00 64.21 60.32 1ug1 n SER 91 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64