#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 6.16 -0.13 1.61 0.01 -1.26 -4.95 113.70 115.15 1ug1 s SER 2 Ca 0.00 -0.25 -0.10 0.00 1.31 0.00 0.00 55.95 56.91 1ug1 s SER 2 Cb 0.00 -2.19 -0.03 0.00 0.21 0.00 0.00 66.02 64.01 1ug1 s SER 2 CO 0.00 -0.32 -0.20 -0.24 0.41 0.00 0.00 173.24 172.89 1ug1 n SER 3 N 5.34 1.50 0.16 2.44 2.88 -1.26 -4.10 113.62 120.58 1ug1 n SER 3 Ca -0.10 0.44 -0.07 0.00 -1.33 0.00 0.00 58.87 57.82 1ug1 n SER 3 Cb 0.49 -0.76 -0.03 0.00 -0.75 0.00 0.00 64.21 63.16 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 -0.81 -0.47 -0.98 0.46 0.00 -2.00 -2.93 103.07 96.34 1ug1 h GLY 4 Ca 0.00 0.18 0.28 0.00 0.00 0.00 0.00 47.33 47.78 1ug1 h GLY 4 CO 0.00 -0.17 0.05 -1.26 0.00 0.00 0.00 176.54 175.16 1ug1 n SER 5 N -4.36 -0.09 0.12 0.19 2.88 -1.26 0.79 113.62 111.90 1ug1 n SER 5 Ca -0.06 1.66 -0.13 0.00 -1.33 0.00 0.00 58.87 59.01 1ug1 n SER 5 Cb 0.18 -0.62 -0.06 0.00 -0.75 0.00 0.00 64.21 62.96 1ug1 n SER 5 CO 0.00 0.00 0.00 -1.28 -1.23 0.00 0.00 175.04 172.53 1ug1 h SER 6 N 0.00 -0.89 -1.21 -3.46 0.87 -1.71 0.17 113.55 107.33 1ug1 h SER 6 Ca 0.61 0.10 0.36 0.00 -1.23 0.00 0.00 61.79 61.63 1ug1 h SER 6 Cb 1.28 0.33 -0.11 0.00 -0.44 0.00 0.00 62.40 63.46 1ug1 h SER 6 CO -0.91 -0.40 0.79 1.23 -0.53 0.00 0.00 176.83 177.01 1ug1 h GLY 7 N -0.54 1.15 1.67 5.77 0.00 0.58 1.62 103.07 113.31 1ug1 h GLY 7 Ca 0.03 -0.14 -0.25 0.00 0.00 0.00 0.00 47.33 46.97 1ug1 h GLY 7 CO -0.17 -0.26 -1.11 0.00 0.00 0.00 0.00 176.54 175.00 1ug1 h ALA 8 N 1.58 0.23 -0.09 3.60 0.00 -0.56 -3.20 119.26 120.82 1ug1 h ALA 8 Ca 0.71 -0.83 -0.10 0.00 0.00 0.00 0.00 54.91 54.69 1ug1 h ALA 8 Cb 2.14 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 19.89 1ug1 h ALA 8 CO -0.33 0.96 -0.41 0.77 0.00 0.00 0.00 179.25 180.23 1ug1 h SER 9 N 0.10 0.22 -0.30 0.00 0.02 0.48 -2.36 113.55 111.71 1ug1 h SER 9 Ca -0.10 -0.09 0.09 0.00 -0.84 0.00 0.00 61.79 60.85 1ug1 h SER 9 Cb 1.81 -0.06 -0.01 0.00 0.14 0.00 0.00 62.40 64.28 1ug1 h SER 9 CO 0.18 0.61 0.42 -0.07 -1.14 0.00 0.00 176.83 176.84 1ug1 h LEU 10 N 0.18 0.00 -1.12 5.07 3.38 0.27 1.86 115.31 124.94 1ug1 h LEU 10 Ca 0.02 0.00 -0.07 0.00 0.09 0.00 0.00 57.88 57.91 1ug1 h LEU 10 Cb 0.81 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.55 1ug1 h LEU 10 CO 0.06 0.00 -0.34 -0.07 0.09 0.00 0.00 178.44 178.18 1ug1 h LEU 11 N 0.00 0.00 0.00 1.67 -0.00 -1.56 -2.07 115.31 113.35 1ug1 h LEU 11 Ca 0.14 0.00 -0.33 0.00 -0.00 0.00 0.00 57.88 57.69 1ug1 h LEU 11 Cb 0.99 0.00 -0.06 0.00 -0.00 0.00 0.00 40.66 41.59 1ug1 h LEU 11 CO -0.00 0.34 -2.26 0.00 -0.00 0.00 0.00 178.44 176.52 1ug1 n ALA 12 N -2.32 1.52 0.11 1.53 0.00 0.49 -4.57 120.51 117.28 1ug1 n ALA 12 Ca -0.01 -0.97 -0.13 0.00 0.00 0.00 0.00 53.44 52.33 1ug1 n ALA 12 Cb 0.46 -0.02 -0.06 0.00 0.00 0.00 0.00 19.45 19.82 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 0.00 -0.54 -6.18 0.00 3.08 0.21 -3.43 114.38 107.52 1ug1 h ARG 13 Ca -0.49 0.04 -0.52 0.00 0.07 0.00 0.00 59.98 59.07 1ug1 h ARG 13 Cb 1.80 0.12 -0.06 0.00 0.08 0.00 0.00 29.97 31.92 1ug1 h ARG 13 CO -0.07 -0.36 -0.52 0.71 -1.07 0.00 0.00 179.97 178.66 1ug1 s TYR 14 N -5.98 2.90 0.95 3.04 1.51 -0.78 -5.05 117.35 113.94 1ug1 s TYR 14 Ca -0.16 -0.24 -0.14 0.00 -1.01 0.00 0.00 57.07 55.53 1ug1 s TYR 14 Cb 0.08 -1.53 0.16 0.00 -0.11 0.00 0.00 41.96 40.56 1ug1 s TYR 14 CO 0.64 0.40 1.16 -1.25 -1.11 0.00 0.00 175.55 175.39 1ug1 s PRO 15 N -3.86 0.81 0.34 -1.71 0.04 -1.26 -4.58 135.00 124.78 1ug1 s PRO 15 Ca 0.36 0.16 0.18 0.00 0.04 0.00 0.00 61.00 61.74 1ug1 s PRO 15 Cb -0.06 -1.81 0.48 0.00 0.04 0.00 0.00 34.50 33.14 1ug1 s PRO 15 CO 0.24 -2.40 1.63 -1.00 0.04 0.00 0.00 177.00 175.52 1ug1 h PRO 16 N -1.64 0.00 0.00 0.56 0.13 -1.92 -0.78 132.00 128.35 1ug1 h PRO 16 Ca -0.49 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.64 1ug1 h PRO 16 Cb 1.32 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.45 1ug1 h PRO 16 CO 0.56 0.41 0.00 -0.85 -0.23 0.00 0.00 178.00 177.89 1ug1 n GLU 17 N -3.40 0.67 -0.03 0.86 0.28 -1.26 -2.86 120.64 114.91 1ug1 n GLU 17 Ca 0.01 0.00 0.00 0.00 -0.16 0.00 0.00 57.16 57.01 1ug1 n GLU 17 Cb 0.59 -1.50 0.00 0.00 1.43 0.00 0.00 31.44 31.96 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 -1.17 1.18 -3.35 3.44 5.02 -1.02 -5.01 118.16 117.25 1ug1 n LYS 18 Ca 0.18 -0.97 -0.42 0.00 -2.02 0.00 0.00 58.31 55.08 1ug1 n LYS 18 Cb 0.19 -0.72 -0.09 0.00 -0.02 0.00 0.00 35.03 34.38 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 -0.47 4.79 0.01 -0.35 1.43 -0.33 0.11 118.68 123.87 1ug1 s LEU 19 Ca 0.01 -0.59 0.05 0.00 -1.03 0.00 0.00 54.13 52.57 1ug1 s LEU 19 Cb 0.01 -2.35 -0.02 0.00 0.03 0.00 0.00 46.19 43.86 1ug1 s LEU 19 CO 0.00 -0.51 -0.16 -0.36 0.23 0.00 0.00 176.35 175.56 1ug1 s PHE 20 N 2.06 1.39 0.35 0.29 0.40 -0.43 -1.64 117.98 120.39 1ug1 s PHE 20 Ca 0.11 -0.30 0.07 0.00 -0.60 0.00 0.00 56.93 56.21 1ug1 s PHE 20 Cb -0.17 -0.87 -0.02 0.00 0.51 0.00 0.00 43.02 42.48 1ug1 s PHE 20 CO 0.13 0.01 0.39 -1.14 0.70 0.00 0.00 175.22 175.31 1ug1 s GLN 21 N -0.70 2.86 -0.29 0.44 0.74 0.83 -1.00 119.66 122.54 1ug1 s GLN 21 Ca 0.05 -1.21 -0.26 0.00 0.05 0.00 0.00 55.36 53.99 1ug1 s GLN 21 Cb -0.07 -2.62 0.01 0.00 1.10 0.00 0.00 33.01 31.43 1ug1 s GLN 21 CO 0.00 0.03 0.90 0.00 -0.55 0.00 0.00 175.29 175.67 1ug1 s ALA 22 N -2.28 3.56 0.20 1.58 0.00 -0.83 -0.79 121.76 123.20 1ug1 s ALA 22 Ca 0.44 -0.20 -0.09 0.00 0.00 0.00 0.00 51.96 52.11 1ug1 s ALA 22 Cb -0.07 -3.43 0.12 0.00 0.00 0.00 0.00 23.12 19.73 1ug1 s ALA 22 CO 0.29 -1.22 1.73 0.93 0.00 0.00 0.00 175.76 177.49 1ug1 h GLU 23 N 7.96 1.11 -4.20 0.00 4.39 -0.55 -3.39 114.58 119.89 1ug1 h GLU 23 Ca -0.22 -0.24 -0.18 0.00 0.34 0.00 0.00 59.36 59.05 1ug1 h GLU 23 Cb 1.08 -0.16 -0.12 0.00 -0.10 0.00 0.00 28.75 29.45 1ug1 h GLU 23 CO 0.93 0.95 -0.39 -0.98 -1.16 0.00 0.00 179.01 178.37 1ug1 s ARG 24 N -5.40 1.40 -0.70 2.33 1.70 -1.25 -4.87 118.95 112.16 1ug1 s ARG 24 Ca -0.12 -1.51 -0.26 0.00 -0.47 0.00 0.00 55.73 53.37 1ug1 s ARG 24 Cb 0.15 0.36 -0.06 0.00 -0.57 0.00 0.00 34.95 34.83 1ug1 s ARG 24 CO 0.84 -0.53 2.08 -0.80 -1.08 0.00 0.00 175.30 175.81 1ug1 s ASN 25 N -3.12 4.84 0.26 -2.89 -0.87 -1.26 -3.84 114.94 108.07 1ug1 s ASN 25 Ca 0.32 0.13 -0.30 0.00 -1.57 0.00 0.00 52.86 51.45 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 0.12 -2.83 1.06 0.12 -2.57 0.00 0.00 177.10 173.00 1ug1 s PHE 26 N 10.92 3.67 -0.11 2.20 2.19 -0.42 -4.92 117.98 131.50 1ug1 s PHE 26 Ca 0.78 1.74 0.02 0.00 0.33 0.00 0.00 56.93 59.80 1ug1 s PHE 26 Cb -0.12 -3.22 -0.01 0.00 -1.31 0.00 0.00 43.02 38.37 1ug1 s PHE 26 CO 0.13 -0.33 -0.19 1.21 1.83 0.00 0.00 175.22 177.88 1ug1 s ASN 27 N -0.90 3.55 0.16 6.13 3.84 -1.26 -1.15 114.94 125.30 1ug1 s ASN 27 Ca 0.44 -0.44 -0.31 0.00 0.21 0.00 0.00 52.86 52.75 1ug1 s ASN 27 Cb -0.31 -1.49 -0.11 0.00 -0.55 0.00 0.00 41.25 38.80 1ug1 s ASN 27 CO 0.39 0.17 1.71 0.00 -2.79 0.00 0.00 177.10 176.58 1ug1 s ALA 28 N 0.32 3.82 -0.18 1.71 0.00 -1.26 -4.83 121.76 121.35 1ug1 s ALA 28 Ca -0.15 1.46 -0.05 0.00 0.00 0.00 0.00 51.96 53.22 1ug1 s ALA 28 Cb -0.17 -3.70 -0.09 0.00 0.00 0.00 0.00 23.12 19.16 1ug1 s ALA 28 CO 0.07 -1.00 -0.20 0.00 0.00 0.00 0.00 175.76 174.63 1ug1 n ALA 29 N 4.68 1.76 -3.18 0.00 0.00 -1.26 -4.93 120.51 117.57 1ug1 n ALA 29 Ca 0.16 -0.72 -0.20 0.00 0.00 0.00 0.00 53.44 52.68 1ug1 n ALA 29 Cb 0.37 0.20 0.04 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 -3.48 0.71 0.07 0.00 6.02 -1.26 -4.99 117.38 114.46 1ug1 n GLN 30 Ca -0.33 -2.57 0.13 0.00 -0.01 0.00 0.00 57.00 54.22 1ug1 n GLN 30 Cb 0.78 -0.10 0.47 0.00 1.02 0.00 0.00 30.24 32.41 1ug1 n GLN 30 CO 0.00 0.00 0.00 -0.25 -1.01 0.00 0.00 177.06 175.80 1ug1 n ASP 31 N -2.35 0.56 -0.04 1.08 8.00 -1.26 -3.03 116.55 119.51 1ug1 n ASP 31 Ca 0.10 0.56 -0.09 0.00 0.71 0.00 0.00 54.79 56.07 1ug1 n ASP 31 Cb 0.49 -0.71 -0.15 0.00 -0.02 0.00 0.00 41.12 40.74 1ug1 n ASP 31 CO 0.00 0.00 0.00 0.18 -0.39 0.00 0.00 177.20 176.99 1ug1 n LEU 32 N -2.03 0.64 -4.69 0.64 4.77 -1.26 -4.93 117.00 110.13 1ug1 n LEU 32 Ca 0.06 0.29 -0.30 0.00 -0.03 0.00 0.00 56.01 56.03 1ug1 n LEU 32 Cb 0.40 0.25 0.15 0.00 -2.33 0.00 0.00 43.42 41.89 1ug1 n LEU 32 CO 0.29 0.43 0.66 -1.81 -1.33 0.00 0.00 177.39 175.62 1ug1 s ASP 33 N -5.92 3.25 -0.17 -1.43 1.11 -1.17 -3.23 116.67 109.11 1ug1 s ASP 33 Ca -0.06 1.58 -0.09 0.00 0.18 0.00 0.00 52.55 54.15 1ug1 s ASP 33 Cb 0.07 -2.24 0.06 0.00 1.07 0.00 0.00 42.92 41.88 1ug1 s ASP 33 CO 0.83 -2.79 0.41 0.68 1.18 0.00 0.00 175.17 175.47 1ug1 s VAL 34 N -2.86 -0.04 0.58 -1.27 -7.23 -1.26 -4.80 120.40 103.52 1ug1 s VAL 34 Ca 0.64 0.09 -0.19 0.00 -1.81 0.00 0.00 61.98 60.72 1ug1 s VAL 34 Cb -0.19 -0.62 -0.06 0.00 0.56 0.00 0.00 36.38 36.07 1ug1 s VAL 34 CO 0.58 0.04 0.87 -1.20 -0.31 0.00 0.00 175.10 175.07 1ug1 n SER 35 N 4.29 0.40 -3.75 4.85 7.64 -1.26 -4.49 113.62 121.30 1ug1 n SER 35 Ca -0.23 0.81 -0.13 0.00 1.01 0.00 0.00 58.87 60.33 1ug1 n SER 35 Cb 0.55 -1.34 -0.08 0.00 -1.01 0.00 0.00 64.21 62.33 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 -1.28 0.78 -0.06 -3.43 1.43 -0.30 -4.93 118.68 110.89 1ug1 s LEU 36 Ca 0.73 0.08 -0.11 0.00 -1.03 0.00 0.00 54.13 53.80 1ug1 s LEU 36 Cb -0.43 1.35 -0.05 0.00 0.03 0.00 0.00 46.19 47.08 1ug1 s LEU 36 CO 0.49 -0.48 0.27 -0.76 0.23 0.00 0.00 176.35 176.11 1ug1 s LEU 37 N -1.43 4.43 0.65 1.79 1.43 -1.26 -1.31 118.68 122.98 1ug1 s LEU 37 Ca -0.12 0.71 0.24 0.00 -1.03 0.00 0.00 54.13 53.93 1ug1 s LEU 37 Cb -0.04 -2.34 1.29 0.00 0.03 0.00 0.00 46.19 45.12 1ug1 s LEU 37 CO 0.03 0.36 1.73 1.05 0.23 0.00 0.00 176.35 179.75 1ug1 h GLU 38 N 4.80 0.00 0.00 1.70 4.11 -1.77 1.26 114.58 124.68 1ug1 h GLU 38 Ca -0.53 0.00 -0.15 0.00 0.07 0.00 0.00 59.36 58.75 1ug1 h GLU 38 Cb 1.22 0.00 -0.03 0.00 0.50 0.00 0.00 28.75 30.45 1ug1 h GLU 38 CO 0.60 0.00 -1.76 0.41 0.07 0.00 0.00 179.01 178.33 1ug1 n GLY 39 N -1.34 -1.12 3.75 1.06 0.00 -1.26 -4.08 105.19 102.20 1ug1 n GLY 39 Ca 0.01 -0.30 -0.39 0.00 0.00 0.00 0.00 46.02 45.35 1ug1 n GLY 39 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1ug1 s ASP 40 N -5.30 5.30 0.16 1.61 1.01 0.43 -4.80 116.67 115.09 1ug1 s ASP 40 Ca -0.06 2.79 0.10 0.00 0.71 0.00 0.00 52.55 56.10 1ug1 s ASP 40 Cb 0.10 -2.64 -0.04 0.00 1.01 0.00 0.00 42.92 41.35 1ug1 s ASP 40 CO 0.84 -1.55 -0.21 -0.22 0.21 0.00 0.00 175.17 174.24 1ug1 s LEU 41 N -3.46 2.55 0.13 1.23 2.96 -1.26 -1.96 118.68 118.87 1ug1 s LEU 41 Ca 0.71 -0.73 -0.04 0.00 -0.22 0.00 0.00 54.13 53.84 1ug1 s LEU 41 Cb -0.41 -1.33 -0.03 0.00 0.50 0.00 0.00 46.19 44.92 1ug1 s LEU 41 CO 0.49 0.14 0.13 0.68 -1.32 0.00 0.00 176.35 176.48 1ug1 s VAL 42 N -1.43 0.10 -0.21 1.68 -7.23 -0.17 -4.74 120.40 108.40 1ug1 s VAL 42 Ca 0.19 -1.69 0.02 0.00 -1.81 0.00 0.00 61.98 58.69 1ug1 s VAL 42 Cb -0.09 -1.90 0.04 0.00 0.56 0.00 0.00 36.38 34.99 1ug1 s VAL 42 CO 0.10 -0.46 -0.14 -0.83 -0.31 0.00 0.00 175.10 173.46 1ug1 s GLY 43 N -3.00 1.42 0.11 2.32 0.00 -1.23 -1.32 107.32 105.63 1ug1 s GLY 43 Ca 0.19 -1.36 -0.35 0.00 0.00 0.00 0.00 44.72 43.20 1ug1 s GLY 43 CO -0.00 0.51 1.19 -0.62 0.00 0.00 0.00 173.10 174.18 1ug1 n VAL 44 N 4.59 0.44 -0.07 1.40 0.31 0.30 -3.17 118.33 122.13 1ug1 n VAL 44 Ca -0.17 -0.11 -0.14 0.00 -0.01 0.00 0.00 64.34 63.92 1ug1 n VAL 44 Cb 0.47 -0.67 -0.05 0.00 -0.91 0.00 0.00 33.84 32.68 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 1.85 1.10 -4.33 2.52 5.41 0.24 -4.91 119.36 121.25 1ug1 n ILE 45 Ca 0.17 -0.06 -0.18 0.00 1.00 0.00 0.00 62.75 63.68 1ug1 n ILE 45 Cb 0.20 -1.85 -0.14 0.00 -0.71 0.00 0.00 39.64 37.14 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 -2.40 0.71 -0.33 0.38 3.01 -0.91 -4.99 119.74 115.21 1ug1 s LYS 46 Ca -0.22 -0.38 0.06 0.00 -1.01 0.00 0.00 55.97 54.42 1ug1 s LYS 46 Cb 0.07 -0.67 0.61 0.00 -1.01 0.00 0.00 37.83 36.82 1ug1 s LYS 46 CO 0.29 0.18 1.72 1.63 0.51 0.00 0.00 175.35 179.67 1ug1 n LYS 47 N 2.67 2.77 -3.81 1.68 5.02 -1.26 -1.18 118.16 124.05 1ug1 n LYS 47 Ca -0.14 -2.60 -0.05 0.00 -2.02 0.00 0.00 58.31 53.49 1ug1 n LYS 47 Cb 0.57 -2.05 -0.01 0.00 -0.02 0.00 0.00 35.03 33.51 1ug1 n LYS 47 CO 0.00 0.00 0.00 0.15 -0.52 0.00 0.00 177.40 177.03 1ug1 s LYS 48 N -2.71 1.53 0.16 1.97 1.02 -1.26 -4.75 119.74 115.70 1ug1 s LYS 48 Ca 0.48 -0.86 0.06 0.00 0.02 0.00 0.00 55.97 55.67 1ug1 s LYS 48 Cb 0.39 0.51 -0.04 0.00 -0.52 0.00 0.00 37.83 38.17 1ug1 s LYS 48 CO 0.11 -0.70 -0.13 -0.51 -0.92 0.00 0.00 175.35 173.19 1ug1 s ASP 49 N -2.96 2.17 0.00 2.83 1.11 -1.26 -4.52 116.67 114.05 1ug1 s ASP 49 Ca 0.12 -0.95 0.24 0.00 0.18 0.00 0.00 52.55 52.14 1ug1 s ASP 49 Cb -0.04 -0.08 1.42 0.00 1.07 0.00 0.00 42.92 45.30 1ug1 s ASP 49 CO 0.05 -0.20 1.79 -0.81 1.18 0.00 0.00 175.17 177.18 1ug1 n PRO 50 N -0.02 0.75 -0.11 8.23 -0.04 -1.26 -2.85 135.00 139.70 1ug1 n PRO 50 Ca -0.11 0.00 -0.14 0.00 -0.04 0.00 0.00 63.50 63.21 1ug1 n PRO 50 Cb 0.59 -1.50 -0.12 0.00 -0.04 0.00 0.00 33.50 32.44 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 -1.00 0.72 0.00 0.54 2.81 -1.26 -5.05 117.12 113.89 1ug1 n MET 51 Ca 0.18 0.09 0.00 0.00 -1.81 0.00 0.00 57.70 56.16 1ug1 n MET 51 Cb 0.08 -1.46 0.00 0.00 -0.71 0.00 0.00 33.22 31.13 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 2.24 0.58 2.58 3.03 0.00 -1.13 -5.12 105.19 107.36 1ug1 n GLY 52 Ca -0.37 -0.74 -0.22 0.00 0.00 0.00 0.00 46.02 44.68 1ug1 n GLY 52 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1ug1 s SER 53 N -0.34 1.60 0.08 1.61 0.01 -1.26 -4.99 113.70 110.40 1ug1 s SER 53 Ca 0.00 -2.14 -0.34 0.00 1.31 0.00 0.00 55.95 54.78 1ug1 s SER 53 Cb 0.00 0.12 -0.18 0.00 0.21 0.00 0.00 66.02 66.18 1ug1 s SER 53 CO 0.00 -0.24 1.60 -0.61 0.41 0.00 0.00 173.24 174.40 1ug1 h GLN 54 N 6.56 -0.94 -1.42 12.44 4.15 -1.94 -1.56 115.11 132.40 1ug1 h GLN 54 Ca 0.11 0.06 0.44 0.00 0.77 0.00 0.00 58.65 60.03 1ug1 h GLN 54 Cb 1.00 0.21 -0.10 0.00 0.21 0.00 0.00 27.48 28.80 1ug1 h GLN 54 CO 0.24 -0.63 0.96 -0.91 -1.93 0.00 0.00 178.83 176.56 1ug1 h ASN 55 N -0.98 0.18 -3.39 -0.69 4.21 -1.95 -3.35 115.58 109.61 1ug1 h ASN 55 Ca -0.08 0.08 -0.59 0.00 1.21 0.00 0.00 56.30 56.93 1ug1 h ASN 55 Cb 0.79 0.07 -0.09 0.00 -1.12 0.00 0.00 38.32 37.97 1ug1 h ASN 55 CO 0.08 -0.09 0.15 -0.60 -1.29 0.00 0.00 177.43 175.68 1ug1 s ARG 56 N -5.18 4.24 0.18 0.81 3.52 -0.59 -2.88 118.95 119.06 1ug1 s ARG 56 Ca -0.07 0.69 0.10 0.00 -0.13 0.00 0.00 55.73 56.32 1ug1 s ARG 56 Cb 0.28 -3.56 -0.04 0.00 -1.56 0.00 0.00 34.95 30.06 1ug1 s ARG 56 CO 0.83 -0.22 -0.19 -1.58 -0.81 0.00 0.00 175.30 173.34 1ug1 s TRP 57 N 1.83 2.43 -0.26 5.12 0.51 -0.92 -4.13 118.94 123.52 1ug1 s TRP 57 Ca 0.31 -0.31 -0.12 0.00 -2.12 0.00 0.00 56.10 53.86 1ug1 s TRP 57 Cb -0.16 -1.20 -0.05 0.00 -0.81 0.00 0.00 33.47 31.25 1ug1 s TRP 57 CO 0.11 0.50 0.22 -1.17 -0.51 0.00 0.00 176.95 176.10 1ug1 s LEU 58 N -2.69 4.07 0.33 2.99 2.96 -0.33 -1.95 118.68 124.06 1ug1 s LEU 58 Ca 0.22 0.11 0.09 0.00 -0.22 0.00 0.00 54.13 54.33 1ug1 s LEU 58 Cb -0.08 -2.18 -0.06 0.00 0.50 0.00 0.00 46.19 44.36 1ug1 s LEU 58 CO 0.12 -0.03 -0.08 0.27 -1.32 0.00 0.00 176.35 175.31 1ug1 s ILE 59 N 1.51 2.07 -0.18 6.68 -5.25 -0.61 0.80 121.20 126.22 1ug1 s ILE 59 Ca 0.09 -2.18 -0.02 0.00 -0.99 0.00 0.00 60.65 57.55 1ug1 s ILE 59 Cb -0.15 -2.60 -0.01 0.00 2.95 0.00 0.00 42.46 42.65 1ug1 s ILE 59 CO 0.08 -0.22 -0.10 -0.62 -1.79 0.00 0.00 174.94 172.29 1ug1 s ASP 60 N -3.56 4.02 -0.54 4.36 2.15 -1.19 -1.54 116.67 120.36 1ug1 s ASP 60 Ca 0.32 -0.40 -0.02 0.00 0.43 0.00 0.00 52.55 52.88 1ug1 s ASP 60 Cb 0.03 -1.65 0.30 0.00 -0.30 0.00 0.00 42.92 41.30 1ug1 s ASP 60 CO 0.15 0.06 2.15 -0.46 -0.17 0.00 0.00 175.17 176.90 1ug1 n ASN 61 N 4.23 7.08 -3.17 -0.34 6.94 -1.09 -3.47 115.26 125.44 1ug1 n ASN 61 Ca -0.19 -3.46 -0.17 0.00 -0.02 0.00 0.00 54.58 50.74 1ug1 n ASN 61 Cb 0.51 -1.06 -0.02 0.00 -2.36 0.00 0.00 39.78 36.86 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 -0.16 -0.47 1.61 4.83 0.00 -1.26 -4.36 105.19 105.37 1ug1 n GLY 62 Ca 0.48 0.04 0.00 0.00 0.00 0.00 0.00 46.02 46.54 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 -3.35 0.00 -1.74 1.61 0.31 -1.26 -4.87 118.33 109.04 1ug1 n VAL 63 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.33 1ug1 n VAL 63 Cb 0.51 -0.08 0.00 0.00 -0.91 0.00 0.00 33.84 33.37 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 -2.31 0.00 -4.40 2.52 5.66 -1.26 -5.16 114.28 109.33 1ug1 n THR 64 Ca 0.00 0.00 -0.27 0.00 -3.05 0.00 0.00 64.05 60.73 1ug1 n THR 64 Cb 0.00 0.00 -0.17 0.00 -1.55 0.00 0.00 70.33 68.61 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 1.71 1.89 0.03 1.09 1.02 -1.26 -2.66 119.74 121.55 1ug1 s LYS 65 Ca 0.00 -0.45 0.05 0.00 0.02 0.00 0.00 55.97 55.59 1ug1 s LYS 65 Cb 0.00 -1.65 -0.02 0.00 -0.52 0.00 0.00 37.83 35.64 1ug1 s LYS 65 CO 0.00 -0.07 -0.14 0.20 -0.92 0.00 0.00 175.35 174.42 1ug1 s GLY 66 N 1.00 0.75 -0.30 -3.33 0.00 -0.59 -4.82 107.32 100.02 1ug1 s GLY 66 Ca -0.07 -0.76 -0.12 0.00 0.00 0.00 0.00 44.72 43.76 1ug1 s GLY 66 CO -0.01 -0.72 0.22 -1.36 0.00 0.00 0.00 173.10 171.23 1ug1 s PHE 67 N -0.71 3.22 0.02 1.90 0.40 -1.20 -1.57 117.98 120.04 1ug1 s PHE 67 Ca 0.02 0.01 0.00 0.00 -0.60 0.00 0.00 56.93 56.36 1ug1 s PHE 67 Cb -0.07 -2.43 -0.02 0.00 0.51 0.00 0.00 43.02 41.01 1ug1 s PHE 67 CO 0.01 -0.24 -0.03 0.14 0.70 0.00 0.00 175.22 175.79 1ug1 s VAL 68 N 1.77 0.17 0.04 -0.44 -7.23 -0.82 -4.57 120.40 109.31 1ug1 s VAL 68 Ca 0.07 -0.81 -0.30 0.00 -1.81 0.00 0.00 61.98 59.12 1ug1 s VAL 68 Cb -0.17 -0.29 -0.05 0.00 0.56 0.00 0.00 36.38 36.44 1ug1 s VAL 68 CO 0.11 -0.41 1.22 -0.31 -0.31 0.00 0.00 175.10 175.40 1ug1 s TYR 69 N -1.25 3.34 0.58 2.82 1.51 -1.26 -2.17 117.35 120.92 1ug1 s TYR 69 Ca -0.13 1.24 0.41 0.00 -1.01 0.00 0.00 57.07 57.57 1ug1 s TYR 69 Cb -0.09 -3.45 1.45 0.00 -0.11 0.00 0.00 41.96 39.76 1ug1 s TYR 69 CO -0.01 -1.41 1.52 0.66 -1.11 0.00 0.00 175.55 175.20 1ug1 h SER 70 N 7.00 0.00 -0.35 2.29 4.64 -1.86 0.80 113.55 126.07 1ug1 h SER 70 Ca -0.40 0.00 0.07 0.00 -0.47 0.00 0.00 61.79 60.99 1ug1 h SER 70 Cb 1.20 0.00 -0.07 0.00 -0.31 0.00 0.00 62.40 63.22 1ug1 h SER 70 CO 0.83 0.00 -0.12 -1.28 -0.87 0.00 0.00 176.83 175.39 1ug1 h SER 71 N 0.00 -0.42 0.64 4.97 0.87 -1.89 0.45 113.55 118.17 1ug1 h SER 71 Ca 0.73 0.12 0.00 0.00 -1.23 0.00 0.00 61.79 61.41 1ug1 h SER 71 Cb 3.26 0.26 0.00 0.00 -0.44 0.00 0.00 62.40 65.48 1ug1 h SER 71 CO -0.01 -0.15 0.00 0.49 -0.53 0.00 0.00 176.83 176.63 1ug1 n PHE 72 N -5.31 0.43 -3.81 2.24 3.72 0.28 -4.72 117.46 110.30 1ug1 n PHE 72 Ca 0.01 0.17 -0.21 0.00 -0.05 0.00 0.00 57.45 57.37 1ug1 n PHE 72 Cb 0.22 -0.77 -0.04 0.00 -0.94 0.00 0.00 39.48 37.96 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 -3.79 3.61 -0.01 4.37 1.43 0.16 0.11 118.68 124.55 1ug1 s LEU 73 Ca 0.06 -0.49 -0.07 0.00 -1.03 0.00 0.00 54.13 52.60 1ug1 s LEU 73 Cb 0.10 -2.23 0.00 0.00 0.03 0.00 0.00 46.19 44.09 1ug1 s LEU 73 CO 0.34 -0.36 0.14 -1.59 0.23 0.00 0.00 176.35 175.11 1ug1 s LYS 74 N -4.00 0.39 -0.47 1.70 0.00 0.03 -4.73 119.74 112.66 1ug1 s LYS 74 Ca 0.41 -0.23 -0.28 0.00 0.00 0.00 0.00 55.97 55.86 1ug1 s LYS 74 Cb -0.06 0.17 0.01 0.00 0.00 0.00 0.00 37.83 37.95 1ug1 s LYS 74 CO 0.27 -0.09 1.45 -1.25 0.00 0.00 0.00 175.35 175.73 1ug1 s PRO 75 N -0.98 3.42 1.12 1.78 0.04 -1.26 -0.12 135.00 139.00 1ug1 s PRO 75 Ca -0.11 0.76 -0.16 0.00 0.04 0.00 0.00 61.00 61.53 1ug1 s PRO 75 Cb -0.06 -4.09 0.23 0.00 0.04 0.00 0.00 34.50 30.63 1ug1 s PRO 75 CO 0.01 -1.77 0.51 0.98 0.04 0.00 0.00 177.00 176.77 1ug1 n TYR 76 N 9.34 -2.77 -3.14 0.56 9.36 -0.65 -4.92 117.16 124.92 1ug1 n TYR 76 Ca 0.15 -0.23 0.04 0.00 3.32 0.00 0.00 57.90 61.18 1ug1 n TYR 76 Cb 0.49 -1.37 -0.00 0.00 -0.63 0.00 0.00 39.34 37.83 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 -2.28 -1.28 0.00 2.98 2.47 -1.26 -5.00 114.94 110.57 1ug1 s ASN 77 Ca 0.43 0.06 0.19 0.00 0.42 0.00 0.00 52.86 53.96 1ug1 s ASN 77 Cb -0.08 1.79 1.12 0.00 -1.45 0.00 0.00 41.25 42.63 1ug1 s ASN 77 CO 0.37 -0.22 1.57 -0.81 -3.72 0.00 0.00 177.10 174.29 1ug1 n PRO 78 N 5.19 0.75 -2.87 0.43 -0.04 -1.26 -4.92 135.00 132.28 1ug1 n PRO 78 Ca 0.07 0.00 -0.05 0.00 -0.04 0.00 0.00 63.50 63.47 1ug1 n PRO 78 Cb 0.56 -1.39 0.01 0.00 -0.04 0.00 0.00 33.50 32.63 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 -0.89 -2.70 -3.21 0.54 0.00 -1.26 -4.89 116.66 104.25 1ug1 n ARG 79 Ca 0.14 2.28 -0.45 0.00 -0.00 0.00 0.00 57.85 59.82 1ug1 n ARG 79 Cb 0.06 -4.80 -0.00 0.00 0.00 0.00 0.00 32.46 27.72 1ug1 n ARG 79 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 177.63 178.13 1ug1 s ARG 80 N -1.95 4.05 -0.81 -0.14 3.52 -1.26 -4.71 118.95 117.64 1ug1 s ARG 80 Ca 0.11 -2.85 -0.02 0.00 -0.13 0.00 0.00 55.73 52.85 1ug1 s ARG 80 Cb -0.03 -4.70 0.00 0.00 -1.56 0.00 0.00 34.95 28.67 1ug1 s ARG 80 CO 0.71 -1.42 0.61 0.43 -0.81 0.00 0.00 175.30 174.81 1ug1 n SER 81 N 3.91 -4.89 -2.64 -2.12 7.64 -1.26 -4.89 113.62 109.37 1ug1 n SER 81 Ca 0.26 -0.93 -0.05 0.00 1.01 0.00 0.00 58.87 59.15 1ug1 n SER 81 Cb 0.42 -1.69 0.09 0.00 -1.01 0.00 0.00 64.21 62.02 1ug1 n SER 81 CO 0.00 0.00 0.00 1.57 -3.01 0.00 0.00 175.04 173.60 1ug1 n HIS 82 N -2.52 -1.90 -3.75 1.43 -0.00 -1.26 -5.14 115.22 102.07 1ug1 n HIS 82 Ca -0.31 -1.57 -0.02 0.00 -0.00 0.00 0.00 57.72 55.81 1ug1 n HIS 82 Cb 0.69 1.48 -0.01 0.00 -0.00 0.00 0.00 29.99 32.16 1ug1 n HIS 82 CO 0.00 0.00 0.00 0.45 -0.00 0.00 0.00 176.34 176.79 1ug1 s SER 83 N -0.94 -0.12 -0.37 0.26 0.15 -1.26 -5.07 113.70 106.35 1ug1 s SER 83 Ca 0.16 -0.39 0.00 0.00 0.70 0.00 0.00 55.95 56.41 1ug1 s SER 83 Cb 0.32 0.42 0.13 0.00 -1.71 0.00 0.00 66.02 65.18 1ug1 s SER 83 CO -0.08 -0.78 0.20 -0.62 1.20 0.00 0.00 173.24 173.16 1ug1 s ASP 84 N -3.05 3.44 0.50 5.45 -1.08 -1.26 -5.12 116.67 115.55 1ug1 s ASP 84 Ca 0.15 -2.18 -0.01 0.00 -0.52 0.00 0.00 52.55 49.98 1ug1 s ASP 84 Cb -0.00 -0.70 0.00 0.00 -1.46 0.00 0.00 42.92 40.76 1ug1 s ASP 84 CO 0.02 -0.32 0.75 0.00 0.52 0.00 0.00 175.17 176.13 1ug1 s ALA 85 N 0.98 3.63 -0.30 3.66 0.00 -1.26 -5.10 121.76 123.38 1ug1 s ALA 85 Ca 0.16 -0.98 -0.09 0.00 0.00 0.00 0.00 51.96 51.05 1ug1 s ALA 85 Cb -0.22 -2.27 0.18 0.00 0.00 0.00 0.00 23.12 20.81 1ug1 s ALA 85 CO -0.07 -0.55 0.91 0.45 0.00 0.00 0.00 175.76 176.51 1ug1 s SER 86 N -4.27 -0.75 0.17 0.00 0.15 -1.26 -5.05 113.70 102.69 1ug1 s SER 86 Ca 0.51 0.45 -0.29 0.00 0.70 0.00 0.00 55.95 57.32 1ug1 s SER 86 Cb -0.10 1.62 -0.04 0.00 -1.71 0.00 0.00 66.02 65.79 1ug1 s SER 86 CO 0.40 -0.14 1.53 -0.24 1.20 0.00 0.00 173.24 175.99 1ug1 n SER 87 N 5.45 -1.01 -3.16 5.45 2.88 -1.26 -4.88 113.62 117.09 1ug1 n SER 87 Ca -0.05 1.76 -0.13 0.00 -1.33 0.00 0.00 58.87 59.13 1ug1 n SER 87 Cb 0.53 -0.25 0.01 0.00 -0.75 0.00 0.00 64.21 63.76 1ug1 n SER 87 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1ug1 n GLY 88 N -1.27 -0.86 3.78 0.46 0.00 -1.26 -4.95 105.19 101.09 1ug1 n GLY 88 Ca 0.03 0.58 -0.29 0.00 0.00 0.00 0.00 46.02 46.33 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 -1.73 0.59 0.19 1.61 0.04 -1.26 -5.04 135.00 129.40 1ug1 s PRO 89 Ca 0.14 0.08 0.00 0.00 0.04 0.00 0.00 61.00 61.27 1ug1 s PRO 89 Cb -0.02 -1.79 0.00 0.00 0.04 0.00 0.00 34.50 32.73 1ug1 s PRO 89 CO 0.49 -2.53 0.00 0.45 0.04 0.00 0.00 177.00 175.45 1ug1 n SER 90 N -3.96 0.42 -3.54 6.66 2.88 -1.26 -5.15 113.62 109.67 1ug1 n SER 90 Ca 0.10 0.30 -0.07 0.00 -1.33 0.00 0.00 58.87 57.87 1ug1 n SER 90 Cb 0.59 0.05 -0.02 0.00 -0.75 0.00 0.00 64.21 64.08 1ug1 n SER 90 CO 0.00 0.00 0.00 -0.55 -1.23 0.00 0.00 175.04 173.26 1ug1 s SER 91 N -5.46 -0.26 0.00 -3.46 0.15 -1.26 -5.37 113.70 98.04 1ug1 s SER 91 Ca 0.00 0.01 0.09 0.00 0.70 0.00 0.00 55.95 56.75 1ug1 s SER 91 Cb 0.00 0.28 0.07 0.00 -1.71 0.00 0.00 66.02 64.66 1ug1 s SER 91 CO 0.00 -0.44 0.79 0.61 1.20 0.00 0.00 173.24 175.39