#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 1.31 -0.24 1.61 0.01 -1.26 -5.02 113.70 110.11 1ug1 s SER 2 Ca 0.00 -0.21 -0.16 0.00 1.31 0.00 0.00 55.95 56.89 1ug1 s SER 2 Cb 0.00 0.43 -0.16 0.00 0.21 0.00 0.00 66.02 66.50 1ug1 s SER 2 CO 0.00 -0.33 -0.08 -0.24 0.41 0.00 0.00 173.24 173.00 1ug1 n SER 3 N 5.32 1.93 -0.25 2.44 2.88 -1.26 -4.33 113.62 120.36 1ug1 n SER 3 Ca -0.05 0.34 -0.11 0.00 -1.33 0.00 0.00 58.87 57.72 1ug1 n SER 3 Cb 0.49 -0.86 -0.08 0.00 -0.75 0.00 0.00 64.21 63.02 1ug1 n SER 3 CO 0.00 0.00 0.00 1.23 -1.23 0.00 0.00 175.04 175.04 1ug1 h GLY 4 N -0.74 -0.77 -0.99 0.46 0.00 -1.98 0.93 103.07 99.97 1ug1 h GLY 4 Ca -0.54 0.69 0.42 0.00 0.00 0.00 0.00 47.33 47.90 1ug1 h GLY 4 CO -0.30 -0.09 0.94 1.48 0.00 0.00 0.00 176.54 178.58 1ug1 h SER 5 N -0.23 0.17 0.01 0.19 4.64 -2.00 0.70 113.55 117.04 1ug1 h SER 5 Ca 0.14 0.07 -0.00 0.00 -0.47 0.00 0.00 61.79 61.53 1ug1 h SER 5 Cb 0.54 0.06 0.00 0.00 -0.31 0.00 0.00 62.40 62.68 1ug1 h SER 5 CO -0.74 -0.07 -0.01 -1.28 -0.87 0.00 0.00 176.83 173.87 1ug1 h SER 6 N 0.10 -0.01 -1.34 4.97 0.87 0.65 -2.98 113.55 115.80 1ug1 h SER 6 Ca 0.76 -0.51 0.39 0.00 -1.23 0.00 0.00 61.79 61.20 1ug1 h SER 6 Cb 2.60 0.00 -0.05 0.00 -0.44 0.00 0.00 62.40 64.51 1ug1 h SER 6 CO -0.23 0.51 1.19 1.23 -0.53 0.00 0.00 176.83 179.00 1ug1 h GLY 7 N -0.54 0.00 0.53 5.77 0.00 0.15 1.57 103.07 110.55 1ug1 h GLY 7 Ca -0.00 0.00 -0.12 0.00 0.00 0.00 0.00 47.33 47.21 1ug1 h GLY 7 CO 0.00 0.00 -0.52 0.00 0.00 0.00 0.00 176.54 176.02 1ug1 h ALA 8 N 0.89 -0.03 -1.06 3.60 0.00 -1.36 -3.26 119.26 118.04 1ug1 h ALA 8 Ca 0.64 -0.60 0.29 0.00 0.00 0.00 0.00 54.91 55.24 1ug1 h ALA 8 Cb 3.01 0.05 -0.11 0.00 0.00 0.00 0.00 17.79 20.74 1ug1 h ALA 8 CO -0.01 0.25 0.67 0.77 0.00 0.00 0.00 179.25 180.93 1ug1 h SER 9 N -0.48 0.48 -0.32 0.00 0.02 0.23 1.50 113.55 114.98 1ug1 h SER 9 Ca -0.08 0.11 0.09 0.00 -0.84 0.00 0.00 61.79 61.07 1ug1 h SER 9 Cb 1.35 0.04 -0.01 0.00 0.14 0.00 0.00 62.40 63.92 1ug1 h SER 9 CO 0.10 0.03 0.47 -0.07 -1.14 0.00 0.00 176.83 176.22 1ug1 h LEU 10 N 0.39 0.00 -0.80 5.07 4.07 -1.46 2.21 115.31 124.79 1ug1 h LEU 10 Ca 0.65 0.00 -0.13 0.00 0.08 0.00 0.00 57.88 58.48 1ug1 h LEU 10 Cb 1.60 0.00 -0.02 0.00 1.08 0.00 0.00 40.66 43.32 1ug1 h LEU 10 CO -0.38 0.00 -0.59 -0.07 -1.08 0.00 0.00 178.44 176.32 1ug1 h LEU 11 N 0.00 0.04 0.01 1.67 -0.00 0.20 -1.36 115.31 115.86 1ug1 h LEU 11 Ca 0.15 -0.02 -0.41 0.00 -0.00 0.00 0.00 57.88 57.60 1ug1 h LEU 11 Cb 1.08 -0.01 -0.06 0.00 -0.00 0.00 0.00 40.66 41.67 1ug1 h LEU 11 CO -0.00 0.62 -2.37 0.00 -0.00 0.00 0.00 178.44 176.69 1ug1 n ALA 12 N -2.43 1.24 0.13 1.53 0.00 0.50 -4.52 120.51 116.95 1ug1 n ALA 12 Ca -0.01 -1.01 -0.14 0.00 0.00 0.00 0.00 53.44 52.28 1ug1 n ALA 12 Cb 0.59 -0.10 -0.06 0.00 0.00 0.00 0.00 19.45 19.88 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 -0.47 -0.57 -6.23 0.00 3.08 0.28 -3.43 114.38 107.05 1ug1 h ARG 13 Ca -0.60 0.04 -0.55 0.00 0.07 0.00 0.00 59.98 58.94 1ug1 h ARG 13 Cb 1.75 0.13 -0.08 0.00 0.08 0.00 0.00 29.97 31.85 1ug1 h ARG 13 CO -0.22 -0.38 -0.59 0.71 -1.07 0.00 0.00 179.97 178.43 1ug1 s TYR 14 N -6.00 2.97 0.92 3.04 1.51 -0.51 -5.04 117.35 114.24 1ug1 s TYR 14 Ca -0.16 -0.12 -0.13 0.00 -1.01 0.00 0.00 57.07 55.65 1ug1 s TYR 14 Cb 0.07 -1.37 0.15 0.00 -0.11 0.00 0.00 41.96 40.70 1ug1 s TYR 14 CO 0.64 0.54 1.14 -1.25 -1.11 0.00 0.00 175.55 175.52 1ug1 s PRO 15 N -3.47 1.04 0.23 -1.71 0.04 -1.26 -4.37 135.00 125.49 1ug1 s PRO 15 Ca 0.31 0.25 0.10 0.00 0.04 0.00 0.00 61.00 61.70 1ug1 s PRO 15 Cb -0.08 -1.83 0.18 0.00 0.04 0.00 0.00 34.50 32.81 1ug1 s PRO 15 CO 0.22 -2.26 1.51 -1.00 0.04 0.00 0.00 177.00 175.51 1ug1 h PRO 16 N -1.54 0.00 0.00 0.56 0.13 -1.92 -1.65 132.00 127.57 1ug1 h PRO 16 Ca -0.50 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.63 1ug1 h PRO 16 Cb 1.33 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.46 1ug1 h PRO 16 CO 0.60 0.73 0.00 -0.85 -0.23 0.00 0.00 178.00 178.25 1ug1 n GLU 17 N -3.63 0.50 -0.07 0.86 0.28 -1.26 -2.33 120.64 114.98 1ug1 n GLU 17 Ca -0.01 0.04 0.01 0.00 -0.16 0.00 0.00 57.16 57.04 1ug1 n GLU 17 Cb 0.72 -1.50 0.02 0.00 1.43 0.00 0.00 31.44 32.11 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 -1.18 1.33 -3.34 3.44 5.02 -1.05 -5.00 118.16 117.37 1ug1 n LYS 18 Ca 0.14 -1.23 -0.43 0.00 -2.02 0.00 0.00 58.31 54.77 1ug1 n LYS 18 Cb 0.15 -0.83 -0.09 0.00 -0.02 0.00 0.00 35.03 34.25 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 -0.78 4.90 -0.03 -0.35 1.43 -0.65 -0.85 118.68 122.35 1ug1 s LEU 19 Ca 0.04 -0.71 0.07 0.00 -1.03 0.00 0.00 54.13 52.51 1ug1 s LEU 19 Cb 0.04 -2.35 -0.02 0.00 0.03 0.00 0.00 46.19 43.89 1ug1 s LEU 19 CO 0.00 -0.56 -0.25 -0.36 0.23 0.00 0.00 176.35 175.41 1ug1 s PHE 20 N 2.07 2.38 0.29 0.29 0.40 -0.29 -1.39 117.98 121.72 1ug1 s PHE 20 Ca 0.11 -0.53 0.06 0.00 -0.60 0.00 0.00 56.93 55.97 1ug1 s PHE 20 Cb -0.17 -1.54 -0.02 0.00 0.51 0.00 0.00 43.02 41.80 1ug1 s PHE 20 CO 0.13 -0.09 0.40 -1.14 0.70 0.00 0.00 175.22 175.21 1ug1 s GLN 21 N -0.46 3.23 -0.51 0.44 0.74 0.07 -1.06 119.66 122.11 1ug1 s GLN 21 Ca 0.05 -0.92 -0.27 0.00 0.05 0.00 0.00 55.36 54.27 1ug1 s GLN 21 Cb -0.11 -2.82 0.03 0.00 1.10 0.00 0.00 33.01 31.21 1ug1 s GLN 21 CO 0.01 0.25 1.06 0.00 -0.55 0.00 0.00 175.29 176.05 1ug1 s ALA 22 N -2.09 3.13 0.21 1.58 0.00 -0.96 -0.50 121.76 123.13 1ug1 s ALA 22 Ca 0.39 -0.79 -0.09 0.00 0.00 0.00 0.00 51.96 51.47 1ug1 s ALA 22 Cb -0.09 -3.84 0.32 0.00 0.00 0.00 0.00 23.12 19.51 1ug1 s ALA 22 CO 0.30 -2.34 1.70 0.93 0.00 0.00 0.00 175.76 176.35 1ug1 h GLU 23 N 9.29 0.25 -4.79 0.00 4.39 -1.16 -3.37 114.58 119.18 1ug1 h GLU 23 Ca -0.24 -0.01 -0.40 0.00 0.34 0.00 0.00 59.36 59.05 1ug1 h GLU 23 Cb 1.07 -0.06 -0.14 0.00 -0.10 0.00 0.00 28.75 29.52 1ug1 h GLU 23 CO 1.11 0.16 -0.52 -0.98 -1.16 0.00 0.00 179.01 177.62 1ug1 s ARG 24 N -6.10 1.59 -0.63 2.33 1.70 -1.26 -4.84 118.95 111.74 1ug1 s ARG 24 Ca -0.13 -1.89 -0.26 0.00 -0.47 0.00 0.00 55.73 52.98 1ug1 s ARG 24 Cb 0.18 0.31 -0.04 0.00 -0.57 0.00 0.00 34.95 34.83 1ug1 s ARG 24 CO 0.74 -0.57 2.01 -0.80 -1.08 0.00 0.00 175.30 175.60 1ug1 s ASN 25 N -3.30 5.01 0.16 -2.89 -0.87 -1.26 -3.71 114.94 108.09 1ug1 s ASN 25 Ca 0.40 0.37 -0.30 0.00 -1.57 0.00 0.00 52.86 51.76 1ug1 s ASN 25 Cb 0.04 -2.53 -0.07 0.00 -0.02 0.00 0.00 41.25 38.67 1ug1 s ASN 25 CO 0.23 -2.59 1.13 0.12 -2.57 0.00 0.00 177.10 173.41 1ug1 s PHE 26 N 10.12 3.54 -0.23 2.20 2.19 -0.23 -4.91 117.98 130.66 1ug1 s PHE 26 Ca 0.75 1.53 -0.00 0.00 0.33 0.00 0.00 56.93 59.54 1ug1 s PHE 26 Cb -0.13 -3.32 0.03 0.00 -1.31 0.00 0.00 43.02 38.29 1ug1 s PHE 26 CO 0.19 -0.80 -0.10 1.21 1.83 0.00 0.00 175.22 177.56 1ug1 s ASN 27 N 0.09 4.07 0.06 6.13 3.84 -1.26 -0.89 114.94 126.98 1ug1 s ASN 27 Ca 0.51 -0.87 -0.37 0.00 0.21 0.00 0.00 52.86 52.33 1ug1 s ASN 27 Cb -0.30 -1.61 -0.18 0.00 -0.55 0.00 0.00 41.25 38.61 1ug1 s ASN 27 CO 0.35 -0.10 1.20 0.00 -2.79 0.00 0.00 177.10 175.76 1ug1 n ALA 28 N 4.63 -1.99 -0.09 1.71 0.00 -1.26 -4.84 120.51 118.66 1ug1 n ALA 28 Ca -0.17 0.54 -0.17 0.00 0.00 0.00 0.00 53.44 53.64 1ug1 n ALA 28 Cb 0.47 -1.94 -0.07 0.00 0.00 0.00 0.00 19.45 17.91 1ug1 n ALA 28 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1ug1 n ALA 29 N 1.99 1.78 -3.82 0.00 0.00 -1.26 -4.91 120.51 114.29 1ug1 n ALA 29 Ca 0.19 -0.71 -0.25 0.00 0.00 0.00 0.00 53.44 52.66 1ug1 n ALA 29 Cb 0.16 0.22 0.00 0.00 0.00 0.00 0.00 19.45 19.83 1ug1 n ALA 29 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1ug1 n GLN 30 N -3.57 0.76 0.10 0.00 10.64 -1.26 -4.98 117.38 119.07 1ug1 n GLN 30 Ca -0.34 -3.06 0.12 0.00 -1.83 0.00 0.00 57.00 51.90 1ug1 n GLN 30 Cb 0.77 0.31 0.45 0.00 -0.86 0.00 0.00 30.24 30.91 1ug1 n GLN 30 CO 0.00 0.00 0.00 -3.47 -1.83 0.00 0.00 177.06 171.76 1ug1 n ASP 31 N -1.86 0.67 0.06 2.61 2.03 -1.26 -2.29 116.55 116.51 1ug1 n ASP 31 Ca -0.01 0.60 0.11 0.00 0.52 0.00 0.00 54.79 56.01 1ug1 n ASP 31 Cb 0.56 -0.77 -0.03 0.00 -0.72 0.00 0.00 41.12 40.16 1ug1 n ASP 31 CO 0.00 0.00 0.00 0.18 -1.92 0.00 0.00 177.20 175.46 1ug1 n LEU 32 N -2.17 0.59 -4.90 -2.67 4.77 -1.26 -4.92 117.00 106.44 1ug1 n LEU 32 Ca 0.04 0.17 -0.28 0.00 -0.03 0.00 0.00 56.01 55.91 1ug1 n LEU 32 Cb 0.34 -0.06 0.02 0.00 -2.33 0.00 0.00 43.42 41.39 1ug1 n LEU 32 CO 0.26 -0.09 0.58 -1.81 -1.33 0.00 0.00 177.39 175.00 1ug1 s ASP 33 N -4.81 5.90 -0.14 -1.43 1.01 -0.97 -1.31 116.67 114.92 1ug1 s ASP 33 Ca -0.01 0.99 -0.07 0.00 0.71 0.00 0.00 52.55 54.17 1ug1 s ASP 33 Cb 0.12 -2.06 0.05 0.00 1.01 0.00 0.00 42.92 42.05 1ug1 s ASP 33 CO 0.82 -0.93 0.32 0.68 0.21 0.00 0.00 175.17 176.27 1ug1 s VAL 34 N -3.02 -0.08 0.62 -1.27 -7.23 -1.26 -4.75 120.40 103.41 1ug1 s VAL 34 Ca 0.53 0.14 -0.18 0.00 -1.81 0.00 0.00 61.98 60.66 1ug1 s VAL 34 Cb -0.11 -0.49 -0.04 0.00 0.56 0.00 0.00 36.38 36.30 1ug1 s VAL 34 CO 0.48 0.06 0.97 -1.54 -0.31 0.00 0.00 175.10 174.75 1ug1 n SER 35 N 4.36 0.74 -3.76 4.85 3.41 -1.26 -4.45 113.62 117.51 1ug1 n SER 35 Ca -0.23 0.78 -0.11 0.00 -0.26 0.00 0.00 58.87 59.06 1ug1 n SER 35 Cb 0.53 -1.39 -0.07 0.00 -0.26 0.00 0.00 64.21 63.02 1ug1 n SER 35 CO 0.00 0.00 0.00 -0.76 -0.16 0.00 0.00 175.04 174.12 1ug1 s LEU 36 N -2.23 0.91 -0.07 1.04 1.43 -0.06 -4.90 118.68 114.79 1ug1 s LEU 36 Ca 0.77 -0.27 -0.10 0.00 -1.03 0.00 0.00 54.13 53.50 1ug1 s LEU 36 Cb -0.40 1.36 -0.05 0.00 0.03 0.00 0.00 46.19 47.12 1ug1 s LEU 36 CO 0.46 -0.65 0.24 -0.76 0.23 0.00 0.00 176.35 175.87 1ug1 s LEU 37 N -2.24 4.42 0.65 1.79 1.43 -1.26 -1.07 118.68 122.40 1ug1 s LEU 37 Ca -0.03 0.66 0.22 0.00 -1.03 0.00 0.00 54.13 53.95 1ug1 s LEU 37 Cb 0.00 -2.27 1.12 0.00 0.03 0.00 0.00 46.19 45.07 1ug1 s LEU 37 CO -0.05 0.38 1.62 1.05 0.23 0.00 0.00 176.35 179.58 1ug1 h GLU 38 N 4.86 0.00 0.00 1.70 4.11 -1.72 1.49 114.58 125.02 1ug1 h GLU 38 Ca -0.54 0.00 -0.19 0.00 0.07 0.00 0.00 59.36 58.70 1ug1 h GLU 38 Cb 1.23 0.00 -0.03 0.00 0.50 0.00 0.00 28.75 30.44 1ug1 h GLU 38 CO 0.59 0.00 -1.88 0.41 0.07 0.00 0.00 179.01 178.20 1ug1 n GLY 39 N -1.38 -1.08 3.69 1.06 0.00 -1.26 -3.93 105.19 102.29 1ug1 n GLY 39 Ca 0.02 -0.30 -0.43 0.00 0.00 0.00 0.00 46.02 45.32 1ug1 n GLY 39 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1ug1 n ASP 40 N -2.68 2.72 -4.72 1.61 9.92 0.51 -4.78 116.55 119.14 1ug1 n ASP 40 Ca -0.16 1.20 -0.31 0.00 -0.53 0.00 0.00 54.79 54.99 1ug1 n ASP 40 Cb 0.87 -1.47 -0.08 0.00 -0.64 0.00 0.00 41.12 39.81 1ug1 n ASP 40 CO 0.00 0.00 0.00 -0.22 0.13 0.00 0.00 177.20 177.11 1ug1 s LEU 41 N -0.79 3.61 0.05 0.64 2.96 -1.26 -2.27 118.68 121.62 1ug1 s LEU 41 Ca 0.57 -0.06 -0.01 0.00 -0.22 0.00 0.00 54.13 54.42 1ug1 s LEU 41 Cb -0.58 -2.25 -0.04 0.00 0.50 0.00 0.00 46.19 43.82 1ug1 s LEU 41 CO 0.60 0.21 -0.03 0.68 -1.32 0.00 0.00 176.35 176.48 1ug1 s VAL 42 N -1.28 0.24 -0.24 1.68 -7.23 -0.22 -4.60 120.40 108.75 1ug1 s VAL 42 Ca 0.25 -1.70 0.02 0.00 -1.81 0.00 0.00 61.98 58.74 1ug1 s VAL 42 Cb -0.12 -1.37 0.05 0.00 0.56 0.00 0.00 36.38 35.51 1ug1 s VAL 42 CO 0.17 -0.93 -0.10 -0.83 -0.31 0.00 0.00 175.10 173.10 1ug1 s GLY 43 N -2.74 1.51 0.07 2.32 0.00 -1.22 -1.14 107.32 106.12 1ug1 s GLY 43 Ca 0.04 -1.56 -0.37 0.00 0.00 0.00 0.00 44.72 42.83 1ug1 s GLY 43 CO -0.08 0.67 1.09 -0.62 0.00 0.00 0.00 173.10 174.16 1ug1 n VAL 44 N 4.53 0.38 -0.07 1.40 0.31 -0.03 -3.38 118.33 121.47 1ug1 n VAL 44 Ca -0.14 -0.10 -0.15 0.00 -0.01 0.00 0.00 64.34 63.95 1ug1 n VAL 44 Cb 0.44 -0.36 -0.05 0.00 -0.91 0.00 0.00 33.84 32.96 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 1.59 0.96 -4.13 2.52 5.41 0.22 -4.95 119.36 120.99 1ug1 n ILE 45 Ca 0.18 -0.13 -0.10 0.00 1.00 0.00 0.00 62.75 63.70 1ug1 n ILE 45 Cb 0.16 -1.77 -0.10 0.00 -0.71 0.00 0.00 39.64 37.21 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 -2.33 0.71 -0.41 0.38 1.02 -0.96 -4.99 119.74 113.16 1ug1 s LYS 46 Ca -0.21 -1.17 0.05 0.00 0.02 0.00 0.00 55.97 54.66 1ug1 s LYS 46 Cb 0.07 -0.13 0.53 0.00 -0.52 0.00 0.00 37.83 37.78 1ug1 s LYS 46 CO 0.27 -0.02 1.65 1.63 -0.92 0.00 0.00 175.35 177.96 1ug1 n LYS 47 N 0.34 2.34 -3.85 1.68 5.02 -1.26 -1.87 118.16 120.56 1ug1 n LYS 47 Ca -0.15 -3.31 -0.03 0.00 -2.02 0.00 0.00 58.31 52.81 1ug1 n LYS 47 Cb 0.59 -2.06 0.01 0.00 -0.02 0.00 0.00 35.03 33.55 1ug1 n LYS 47 CO 0.00 0.00 0.00 0.21 -0.52 0.00 0.00 177.40 177.09 1ug1 s LYS 48 N -3.43 1.23 0.19 1.97 2.20 -1.25 -4.71 119.74 115.94 1ug1 s LYS 48 Ca 0.53 -0.77 -0.04 0.00 -0.36 0.00 0.00 55.97 55.32 1ug1 s LYS 48 Cb 0.45 0.36 -0.03 0.00 -1.51 0.00 0.00 37.83 37.10 1ug1 s LYS 48 CO 0.03 -0.57 0.21 0.16 -0.36 0.00 0.00 175.35 174.81 1ug1 s ASP 49 N -3.31 0.11 -1.21 1.43 -4.77 -1.26 -4.34 116.67 103.31 1ug1 s ASP 49 Ca 0.20 -1.21 -0.08 0.00 -3.30 0.00 0.00 52.55 48.16 1ug1 s ASP 49 Cb -0.02 0.42 -0.07 0.00 -1.09 0.00 0.00 42.92 42.16 1ug1 s ASP 49 CO 0.04 -0.89 2.45 -0.81 0.70 0.00 0.00 175.17 176.66 1ug1 n PRO 50 N -0.26 2.73 0.06 2.11 -0.04 -1.26 -3.21 135.00 135.13 1ug1 n PRO 50 Ca -0.01 -1.81 0.00 0.00 -0.04 0.00 0.00 63.50 61.64 1ug1 n PRO 50 Cb 0.64 -2.64 0.00 0.00 -0.04 0.00 0.00 33.50 31.47 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 4.14 0.00 0.00 0.54 2.81 -1.26 -5.08 117.12 118.27 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 -1.27 0.25 2.47 3.03 0.00 -1.20 -5.11 105.19 103.37 1ug1 n GLY 52 Ca 0.00 -0.56 -0.27 0.00 0.00 0.00 0.00 46.02 45.19 1ug1 n GLY 52 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1ug1 n SER 53 N 0.00 0.60 -0.12 1.61 3.41 -1.26 -4.99 113.62 112.86 1ug1 n SER 53 Ca 0.00 -2.66 -0.13 0.00 -0.26 0.00 0.00 58.87 55.82 1ug1 n SER 53 Cb 0.00 -0.62 -0.09 0.00 -0.26 0.00 0.00 64.21 63.24 1ug1 n SER 53 CO 0.00 0.00 0.00 -0.61 -0.16 0.00 0.00 175.04 174.27 1ug1 h GLN 54 N 5.25 -0.38 -1.88 4.33 4.15 -1.96 0.77 115.11 125.39 1ug1 h GLN 54 Ca 0.21 0.03 0.56 0.00 0.77 0.00 0.00 58.65 60.22 1ug1 h GLN 54 Cb 0.86 0.09 -0.09 0.00 0.21 0.00 0.00 27.48 28.54 1ug1 h GLN 54 CO 0.48 -0.25 1.33 0.09 -1.93 0.00 0.00 178.83 178.55 1ug1 n ASN 55 N -5.23 0.04 -4.62 -0.69 3.02 -1.26 -3.82 115.26 102.69 1ug1 n ASN 55 Ca -0.04 1.07 -0.41 0.00 -0.03 0.00 0.00 54.58 55.18 1ug1 n ASN 55 Cb 0.33 -0.53 -0.07 0.00 -0.61 0.00 0.00 39.78 38.90 1ug1 n ASN 55 CO 0.00 0.00 0.00 -0.60 -2.62 0.00 0.00 177.26 174.04 1ug1 s ARG 56 N -4.93 4.07 0.10 3.52 3.52 0.27 -1.98 118.95 123.51 1ug1 s ARG 56 Ca -0.05 0.47 0.08 0.00 -0.13 0.00 0.00 55.73 56.10 1ug1 s ARG 56 Cb 0.28 -3.66 -0.04 0.00 -1.56 0.00 0.00 34.95 29.97 1ug1 s ARG 56 CO 0.88 -0.43 -0.18 -1.58 -0.81 0.00 0.00 175.30 173.18 1ug1 s TRP 57 N 2.50 2.54 -0.31 5.12 0.51 -0.46 -3.97 118.94 124.87 1ug1 s TRP 57 Ca 0.25 -0.26 -0.19 0.00 -2.12 0.00 0.00 56.10 53.78 1ug1 s TRP 57 Cb -0.15 -1.38 -0.01 0.00 -0.81 0.00 0.00 33.47 31.12 1ug1 s TRP 57 CO 0.09 0.35 0.56 -1.17 -0.51 0.00 0.00 176.95 176.27 1ug1 s LEU 58 N -1.95 4.19 0.26 2.99 2.96 -0.78 -2.04 118.68 124.30 1ug1 s LEU 58 Ca 0.17 0.28 0.11 0.00 -0.22 0.00 0.00 54.13 54.47 1ug1 s LEU 58 Cb -0.11 -2.69 -0.05 0.00 0.50 0.00 0.00 46.19 43.85 1ug1 s LEU 58 CO 0.09 -0.43 -0.18 0.27 -1.32 0.00 0.00 176.35 174.78 1ug1 s ILE 59 N 2.46 2.25 -0.20 6.68 -5.25 -0.53 0.72 121.20 127.32 1ug1 s ILE 59 Ca 0.22 -2.34 -0.04 0.00 -0.99 0.00 0.00 60.65 57.50 1ug1 s ILE 59 Cb -0.15 -2.25 -0.02 0.00 2.95 0.00 0.00 42.46 42.99 1ug1 s ILE 59 CO 0.12 -0.44 -0.03 -0.62 -1.79 0.00 0.00 174.94 172.18 1ug1 s ASP 60 N -3.46 4.57 -0.39 4.36 -1.08 -1.22 -1.64 116.67 117.82 1ug1 s ASP 60 Ca 0.28 -0.28 -0.01 0.00 -0.52 0.00 0.00 52.55 52.02 1ug1 s ASP 60 Cb -0.03 -1.77 0.23 0.00 -1.46 0.00 0.00 42.92 39.89 1ug1 s ASP 60 CO 0.13 0.04 2.09 -0.46 0.52 0.00 0.00 175.17 177.49 1ug1 n ASN 61 N 4.37 6.66 -2.54 -0.34 6.94 -1.08 -3.43 115.26 125.84 1ug1 n ASN 61 Ca -0.18 -3.19 -0.08 0.00 -0.02 0.00 0.00 54.58 51.12 1ug1 n ASN 61 Cb 0.52 -1.06 -0.00 0.00 -2.36 0.00 0.00 39.78 36.87 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 0.21 -0.50 1.80 4.83 0.00 -1.26 -4.42 105.19 105.85 1ug1 n GLY 62 Ca 0.37 0.01 0.00 0.00 0.00 0.00 0.00 46.02 46.39 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 -3.03 0.00 -2.61 1.61 0.31 -1.26 -4.94 118.33 108.40 1ug1 n VAL 63 Ca -0.07 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.26 1ug1 n VAL 63 Cb 0.56 -0.22 0.00 0.00 -0.91 0.00 0.00 33.84 33.27 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 -2.40 0.00 -4.15 2.52 5.66 -1.26 -5.15 114.28 109.49 1ug1 n THR 64 Ca 0.00 0.00 -0.34 0.00 -3.05 0.00 0.00 64.05 60.66 1ug1 n THR 64 Cb 0.00 0.00 -0.15 0.00 -1.55 0.00 0.00 70.33 68.63 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 0.46 3.14 0.29 1.09 1.02 -1.26 -2.65 119.74 121.83 1ug1 s LYS 65 Ca 0.00 -0.76 0.04 0.00 0.02 0.00 0.00 55.97 55.28 1ug1 s LYS 65 Cb 0.00 -2.70 -0.06 0.00 -0.52 0.00 0.00 37.83 34.55 1ug1 s LYS 65 CO 0.00 -0.16 0.01 0.20 -0.92 0.00 0.00 175.35 174.48 1ug1 s GLY 66 N 1.24 1.86 -0.16 -3.33 0.00 -0.65 -4.90 107.32 101.38 1ug1 s GLY 66 Ca 0.03 -1.94 0.02 0.00 0.00 0.00 0.00 44.72 42.83 1ug1 s GLY 66 CO -0.07 -1.78 -0.21 -1.36 0.00 0.00 0.00 173.10 169.68 1ug1 s PHE 67 N -3.25 2.72 0.05 1.90 0.40 -0.43 -1.46 117.98 117.91 1ug1 s PHE 67 Ca 0.32 -1.51 0.00 0.00 -0.60 0.00 0.00 56.93 55.15 1ug1 s PHE 67 Cb 0.07 -1.87 -0.03 0.00 0.51 0.00 0.00 43.02 41.70 1ug1 s PHE 67 CO 0.13 -0.72 -0.04 0.14 0.70 0.00 0.00 175.22 175.42 1ug1 s VAL 68 N 1.08 0.33 -0.01 -0.44 -7.23 -0.87 -4.40 120.40 108.85 1ug1 s VAL 68 Ca -0.00 -1.42 -0.30 0.00 -1.81 0.00 0.00 61.98 58.45 1ug1 s VAL 68 Cb -0.14 -0.99 -0.03 0.00 0.56 0.00 0.00 36.38 35.79 1ug1 s VAL 68 CO -0.08 -0.71 0.99 -0.31 -0.31 0.00 0.00 175.10 174.68 1ug1 s TYR 69 N -2.63 3.63 0.57 2.82 2.02 -1.26 -1.36 117.35 121.13 1ug1 s TYR 69 Ca -0.02 1.67 0.48 0.00 -0.37 0.00 0.00 57.07 58.82 1ug1 s TYR 69 Cb -0.01 -3.14 1.65 0.00 -0.40 0.00 0.00 41.96 40.05 1ug1 s TYR 69 CO -0.04 -0.10 1.54 0.77 -1.57 0.00 0.00 175.55 176.15 1ug1 h SER 70 N 6.85 0.00 -0.47 2.29 0.02 -1.73 1.46 113.55 121.97 1ug1 h SER 70 Ca -0.39 0.00 0.07 0.00 -0.84 0.00 0.00 61.79 60.62 1ug1 h SER 70 Cb 1.21 0.00 -0.06 0.00 0.14 0.00 0.00 62.40 63.69 1ug1 h SER 70 CO 0.77 0.00 0.15 0.28 -1.14 0.00 0.00 176.83 176.89 1ug1 h SER 71 N 0.00 0.12 0.11 3.07 0.02 -1.90 0.38 113.55 115.35 1ug1 h SER 71 Ca 0.89 0.06 0.00 0.00 -0.84 0.00 0.00 61.79 61.91 1ug1 h SER 71 Cb 3.71 0.06 0.00 0.00 0.14 0.00 0.00 62.40 66.31 1ug1 h SER 71 CO -0.01 0.10 0.00 0.49 -1.14 0.00 0.00 176.83 176.27 1ug1 n PHE 72 N -5.03 0.00 -4.40 3.45 3.72 0.50 -4.72 117.46 110.97 1ug1 n PHE 72 Ca 0.04 0.00 -0.25 0.00 -0.05 0.00 0.00 57.45 57.19 1ug1 n PHE 72 Cb 0.20 -0.08 -0.10 0.00 -0.94 0.00 0.00 39.48 38.56 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 -2.16 2.67 0.03 4.37 1.43 0.13 -0.76 118.68 124.40 1ug1 s LEU 73 Ca 0.30 -0.85 0.02 0.00 -1.03 0.00 0.00 54.13 52.57 1ug1 s LEU 73 Cb 0.15 -1.29 -0.02 0.00 0.03 0.00 0.00 46.19 45.06 1ug1 s LEU 73 CO 0.27 0.07 -0.08 -1.59 0.23 0.00 0.00 176.35 175.26 1ug1 s LYS 74 N -3.13 0.54 -0.64 1.70 0.00 0.34 -4.73 119.74 113.81 1ug1 s LYS 74 Ca 0.26 -0.57 -0.27 0.00 0.00 0.00 0.00 55.97 55.39 1ug1 s LYS 74 Cb -0.07 -0.41 0.01 0.00 0.00 0.00 0.00 37.83 37.35 1ug1 s LYS 74 CO 0.14 0.09 1.54 -1.25 0.00 0.00 0.00 175.35 175.88 1ug1 s PRO 75 N -1.05 3.00 0.93 1.78 0.04 -1.26 -0.75 135.00 137.69 1ug1 s PRO 75 Ca -0.05 0.27 -0.13 0.00 0.04 0.00 0.00 61.00 61.14 1ug1 s PRO 75 Cb -0.07 -4.25 0.20 0.00 0.04 0.00 0.00 34.50 30.42 1ug1 s PRO 75 CO 0.00 -2.33 0.45 0.98 0.04 0.00 0.00 177.00 176.15 1ug1 n TYR 76 N 10.75 -2.59 -3.03 0.56 9.36 -0.49 -4.96 117.16 126.77 1ug1 n TYR 76 Ca 0.12 -0.21 0.02 0.00 3.32 0.00 0.00 57.90 61.15 1ug1 n TYR 76 Cb 0.50 -1.10 -0.00 0.00 -0.63 0.00 0.00 39.34 38.11 1ug1 n TYR 76 CO 0.00 0.00 0.00 1.21 0.22 0.00 0.00 176.86 178.29 1ug1 s ASN 77 N -2.19 -0.96 0.00 2.98 2.47 -1.26 -5.00 114.94 110.99 1ug1 s ASN 77 Ca 0.35 -0.34 0.20 0.00 0.42 0.00 0.00 52.86 53.48 1ug1 s ASN 77 Cb -0.06 1.30 1.18 0.00 -1.45 0.00 0.00 41.25 42.21 1ug1 s ASN 77 CO 0.29 -0.12 1.61 -0.81 -3.72 0.00 0.00 177.10 174.35 1ug1 n PRO 78 N 4.33 0.75 -2.71 0.43 -0.04 -1.26 -4.92 135.00 131.57 1ug1 n PRO 78 Ca 0.08 0.00 -0.02 0.00 -0.04 0.00 0.00 63.50 63.52 1ug1 n PRO 78 Cb 0.59 -1.41 0.00 0.00 -0.04 0.00 0.00 33.50 32.64 1ug1 n PRO 78 CO 0.00 0.00 0.00 -2.13 -0.04 0.00 0.00 175.50 173.33 1ug1 n ARG 79 N -0.91 -3.08 -3.65 0.54 0.63 -1.26 -5.06 116.66 103.87 1ug1 n ARG 79 Ca 0.15 2.54 -0.06 0.00 -0.92 0.00 0.00 57.85 59.55 1ug1 n ARG 79 Cb 0.07 -5.33 -0.07 0.00 0.45 0.00 0.00 32.46 27.57 1ug1 n ARG 79 CO 0.00 0.00 0.00 0.50 -2.51 0.00 0.00 177.63 175.62 1ug1 s ARG 80 N -1.87 0.64 0.12 -0.14 3.52 -1.26 -5.17 118.95 114.80 1ug1 s ARG 80 Ca 0.07 1.22 0.07 0.00 -0.13 0.00 0.00 55.73 56.96 1ug1 s ARG 80 Cb -0.02 0.27 -0.04 0.00 -1.56 0.00 0.00 34.95 33.60 1ug1 s ARG 80 CO 0.75 -0.16 -0.07 -1.12 -0.81 0.00 0.00 175.30 173.89 1ug1 s SER 81 N 1.89 4.52 0.26 -2.12 0.01 -1.26 -5.02 113.70 111.98 1ug1 s SER 81 Ca -0.09 -0.38 0.00 0.00 1.31 0.00 0.00 55.95 56.79 1ug1 s SER 81 Cb -0.07 -0.90 0.00 0.00 0.21 0.00 0.00 66.02 65.26 1ug1 s SER 81 CO -0.19 0.16 0.00 1.57 0.41 0.00 0.00 173.24 175.19 1ug1 n HIS 82 N 0.49 -2.18 -2.36 2.43 -0.00 -1.26 -5.14 115.22 107.20 1ug1 n HIS 82 Ca -0.12 0.39 -0.04 0.00 0.46 0.00 0.00 57.72 58.40 1ug1 n HIS 82 Cb 0.53 0.53 -0.03 0.00 -0.12 0.00 0.00 29.99 30.89 1ug1 n HIS 82 CO 0.00 0.00 0.00 0.43 0.46 0.00 0.00 176.34 177.23 1ug1 n SER 83 N -3.42 -2.10 -3.63 0.26 7.64 -1.26 -5.08 113.62 106.03 1ug1 n SER 83 Ca 0.00 1.23 -0.11 0.00 1.01 0.00 0.00 58.87 60.99 1ug1 n SER 83 Cb 0.00 -4.60 -0.07 0.00 -1.01 0.00 0.00 64.21 58.53 1ug1 n SER 83 CO 0.00 0.00 0.00 -1.81 -3.01 0.00 0.00 175.04 170.22 1ug1 s ASP 84 N -0.55 -0.68 -0.12 6.43 1.11 -1.26 -5.15 116.67 116.46 1ug1 s ASP 84 Ca -0.20 1.27 -0.19 0.00 0.18 0.00 0.00 52.55 53.60 1ug1 s ASP 84 Cb 0.01 1.29 -0.04 0.00 1.07 0.00 0.00 42.92 45.25 1ug1 s ASP 84 CO 0.54 -0.22 0.54 0.00 1.18 0.00 0.00 175.17 177.21 1ug1 s ALA 85 N 0.54 3.46 -0.26 5.23 0.00 -1.26 -5.03 121.76 124.43 1ug1 s ALA 85 Ca -0.01 -0.15 -0.28 0.00 0.00 0.00 0.00 51.96 51.53 1ug1 s ALA 85 Cb -0.05 -2.75 0.17 0.00 0.00 0.00 0.00 23.12 20.49 1ug1 s ALA 85 CO -0.04 -0.10 1.27 0.45 0.00 0.00 0.00 175.76 177.34 1ug1 s SER 86 N 0.75 -0.16 -0.29 0.00 0.15 -1.26 -5.18 113.70 107.72 1ug1 s SER 86 Ca 0.28 0.23 -0.22 0.00 0.70 0.00 0.00 55.95 56.94 1ug1 s SER 86 Cb -0.16 0.21 0.15 0.00 -1.71 0.00 0.00 66.02 64.51 1ug1 s SER 86 CO 0.12 -0.10 1.13 -0.55 1.20 0.00 0.00 173.24 175.04 1ug1 s SER 87 N -0.59 -0.34 0.57 5.45 0.15 -1.26 -5.16 113.70 112.53 1ug1 s SER 87 Ca 0.06 0.61 -0.19 0.00 0.70 0.00 0.00 55.95 57.13 1ug1 s SER 87 Cb -0.02 0.80 -0.06 0.00 -1.71 0.00 0.00 66.02 65.02 1ug1 s SER 87 CO -0.08 -0.10 0.88 0.61 1.20 0.00 0.00 173.24 175.75 1ug1 n GLY 88 N 2.52 -0.55 3.74 9.45 0.00 -1.26 -4.92 105.19 114.17 1ug1 n GLY 88 Ca -0.14 -0.11 -0.41 0.00 0.00 0.00 0.00 46.02 45.36 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 -2.51 4.56 -0.25 1.61 0.04 -1.26 -5.03 135.00 132.16 1ug1 s PRO 89 Ca 0.73 1.74 -0.25 0.00 0.04 0.00 0.00 61.00 63.27 1ug1 s PRO 89 Cb -0.44 -3.28 0.07 0.00 0.04 0.00 0.00 34.50 30.89 1ug1 s PRO 89 CO 0.50 0.02 0.69 -1.12 0.04 0.00 0.00 177.00 177.13 1ug1 s SER 90 N 0.05 -0.72 0.19 6.66 0.01 -1.26 -5.18 113.70 113.45 1ug1 s SER 90 Ca 0.51 1.35 -0.04 0.00 1.31 0.00 0.00 55.95 59.08 1ug1 s SER 90 Cb -0.30 1.36 -0.03 0.00 0.21 0.00 0.00 66.02 67.26 1ug1 s SER 90 CO 0.35 -0.27 0.19 -0.44 0.41 0.00 0.00 173.24 173.48 1ug1 s SER 91 N 0.26 0.13 0.00 2.44 0.01 -1.26 -5.28 113.70 110.00 1ug1 s SER 91 Ca -0.01 -1.21 0.00 0.00 1.31 0.00 0.00 55.95 56.04 1ug1 s SER 91 Cb -0.05 0.40 0.00 0.00 0.21 0.00 0.00 66.02 66.59 1ug1 s SER 91 CO 0.02 -0.87 0.00 0.61 0.41 0.00 0.00 173.24 173.40