#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ug1 n SER 2 N 0.00 -1.71 0.05 1.61 2.88 -1.26 -4.86 113.62 110.33 1ug1 n SER 2 Ca 0.00 0.64 -0.04 0.00 -1.33 0.00 0.00 58.87 58.13 1ug1 n SER 2 Cb 0.00 1.73 -0.02 0.00 -0.75 0.00 0.00 64.21 65.17 1ug1 n SER 2 CO 0.00 0.00 0.00 0.28 -1.23 0.00 0.00 175.04 174.09 1ug1 h SER 3 N 0.00 -0.19 -0.50 -3.46 0.02 -1.99 -3.01 113.55 104.42 1ug1 h SER 3 Ca 0.00 -0.05 0.10 0.00 -0.84 0.00 0.00 61.79 60.99 1ug1 h SER 3 Cb 0.00 0.05 -0.10 0.00 0.14 0.00 0.00 62.40 62.49 1ug1 h SER 3 CO 0.00 0.31 -0.28 1.23 -1.14 0.00 0.00 176.83 176.95 1ug1 h GLY 4 N -1.05 -0.03 -0.06 -3.77 0.00 -2.00 -0.06 103.07 96.10 1ug1 h GLY 4 Ca -0.02 0.36 0.09 0.00 0.00 0.00 0.00 47.33 47.76 1ug1 h GLY 4 CO 0.04 -0.21 -0.19 0.23 0.00 0.00 0.00 176.54 176.40 1ug1 h SER 5 N -0.16 -0.66 0.07 0.19 0.87 -1.90 -1.79 113.55 110.17 1ug1 h SER 5 Ca 0.22 0.16 0.02 0.00 -1.23 0.00 0.00 61.79 60.96 1ug1 h SER 5 Cb 0.52 0.38 -0.05 0.00 -0.44 0.00 0.00 62.40 62.80 1ug1 h SER 5 CO -0.60 -0.22 -0.51 -1.28 -0.53 0.00 0.00 176.83 173.69 1ug1 h SER 6 N -0.09 -1.55 -1.87 6.23 0.87 -0.92 0.25 113.55 116.47 1ug1 h SER 6 Ca 0.22 0.17 0.54 0.00 -1.23 0.00 0.00 61.79 61.49 1ug1 h SER 6 Cb 0.43 0.58 -0.08 0.00 -0.44 0.00 0.00 62.40 62.90 1ug1 h SER 6 CO -0.53 -0.53 1.35 0.61 -0.53 0.00 0.00 176.83 177.20 1ug1 n GLY 7 N -1.48 -0.94 0.07 5.77 0.00 -0.49 0.20 105.19 108.33 1ug1 n GLY 7 Ca -0.08 0.66 -0.07 0.00 0.00 0.00 0.00 46.02 46.53 1ug1 n GLY 7 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1ug1 h ALA 8 N 0.94 0.04 -1.00 4.61 0.00 -0.49 -3.37 119.26 119.99 1ug1 h ALA 8 Ca 0.89 -0.50 0.28 0.00 0.00 0.00 0.00 54.91 55.58 1ug1 h ALA 8 Cb 3.57 0.40 -0.19 0.00 0.00 0.00 0.00 17.79 21.58 1ug1 h ALA 8 CO -0.01 0.39 0.04 0.77 0.00 0.00 0.00 179.25 180.44 1ug1 h SER 9 N -1.00 -0.47 -0.99 0.00 0.02 0.28 1.32 113.55 112.71 1ug1 h SER 9 Ca -0.06 0.28 0.33 0.00 -0.84 0.00 0.00 61.79 61.51 1ug1 h SER 9 Cb 0.55 0.49 -0.18 0.00 0.14 0.00 0.00 62.40 63.40 1ug1 h SER 9 CO -0.03 -0.37 0.26 -0.07 -1.14 0.00 0.00 176.83 175.48 1ug1 h LEU 10 N 0.00 -0.11 -0.56 5.07 4.07 -0.91 2.44 115.31 125.32 1ug1 h LEU 10 Ca 0.61 0.27 0.10 0.00 0.08 0.00 0.00 57.88 58.94 1ug1 h LEU 10 Cb 1.28 0.38 -0.08 0.00 1.08 0.00 0.00 40.66 43.33 1ug1 h LEU 10 CO -0.93 -0.38 0.11 -0.07 -1.08 0.00 0.00 178.44 176.09 1ug1 h LEU 11 N 0.02 -0.01 0.05 1.67 4.07 0.16 1.94 115.31 123.21 1ug1 h LEU 11 Ca 0.71 0.10 -0.07 0.00 0.08 0.00 0.00 57.88 58.70 1ug1 h LEU 11 Cb 1.66 0.14 0.01 0.00 1.08 0.00 0.00 40.66 43.55 1ug1 h LEU 11 CO -0.84 0.01 -0.29 0.00 -1.08 0.00 0.00 178.44 176.24 1ug1 h ALA 12 N 1.44 -0.02 0.05 1.53 0.00 0.28 -3.36 119.26 119.18 1ug1 h ALA 12 Ca 0.29 -0.58 0.03 0.00 0.00 0.00 0.00 54.91 54.65 1ug1 h ALA 12 Cb 0.41 0.05 -0.05 0.00 0.00 0.00 0.00 17.79 18.20 1ug1 h ALA 12 CO -0.37 0.14 -0.36 0.00 0.00 0.00 0.00 179.25 178.66 1ug1 h ARG 13 N -0.79 -0.53 -6.22 0.00 3.08 0.36 -3.42 114.38 106.86 1ug1 h ARG 13 Ca -0.05 0.04 -0.57 0.00 0.07 0.00 0.00 59.98 59.46 1ug1 h ARG 13 Cb 1.22 0.12 -0.08 0.00 0.08 0.00 0.00 29.97 31.31 1ug1 h ARG 13 CO 0.05 -0.35 -0.58 0.71 -1.07 0.00 0.00 179.97 178.73 1ug1 s TYR 14 N -5.97 3.09 0.96 3.04 1.51 0.66 -5.02 117.35 115.61 1ug1 s TYR 14 Ca -0.16 -0.04 -0.14 0.00 -1.01 0.00 0.00 57.07 55.72 1ug1 s TYR 14 Cb 0.08 -1.48 0.17 0.00 -0.11 0.00 0.00 41.96 40.62 1ug1 s TYR 14 CO 0.64 0.52 1.16 -1.25 -1.11 0.00 0.00 175.55 175.51 1ug1 s PRO 15 N -3.12 0.76 0.31 -1.71 0.04 -1.26 -4.27 135.00 125.74 1ug1 s PRO 15 Ca 0.30 0.14 0.16 0.00 0.04 0.00 0.00 61.00 61.64 1ug1 s PRO 15 Cb -0.10 -1.81 0.40 0.00 0.04 0.00 0.00 34.50 33.03 1ug1 s PRO 15 CO 0.23 -2.43 1.60 -1.00 0.04 0.00 0.00 177.00 175.44 1ug1 h PRO 16 N -1.66 0.00 0.00 0.56 0.13 -1.94 -1.34 132.00 127.75 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 1.31 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.44 1ug1 h PRO 16 CO 0.55 0.50 0.00 -0.85 -0.23 0.00 0.00 178.00 177.96 1ug1 n GLU 17 N -3.46 0.55 -0.02 0.86 0.28 -1.26 -2.59 120.64 115.00 1ug1 n GLU 17 Ca 0.00 0.02 0.00 0.00 -0.16 0.00 0.00 57.16 57.03 1ug1 n GLU 17 Cb 0.62 -1.50 0.00 0.00 1.43 0.00 0.00 31.44 32.00 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 1.38 -3.04 3.44 5.02 -1.03 -5.01 118.16 117.73 1ug1 n LYS 18 Ca 0.15 -1.02 -0.43 0.00 -2.02 0.00 0.00 58.31 55.00 1ug1 n LYS 18 Cb 0.17 -0.75 -0.06 0.00 -0.02 0.00 0.00 35.03 34.37 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 -0.52 4.33 0.02 -0.35 1.43 -0.53 -1.13 118.68 121.91 1ug1 s LEU 19 Ca 0.01 -0.11 0.05 0.00 -1.03 0.00 0.00 54.13 53.05 1ug1 s LEU 19 Cb 0.01 -2.86 -0.02 0.00 0.03 0.00 0.00 46.19 43.35 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 1.30 0.35 0.29 0.40 -0.02 -0.56 117.98 122.75 1ug1 s PHE 20 Ca 0.27 -0.30 0.07 0.00 -0.60 0.00 0.00 56.93 56.37 1ug1 s PHE 20 Cb -0.13 -0.80 -0.02 0.00 0.51 0.00 0.00 43.02 42.58 1ug1 s PHE 20 CO 0.20 0.01 0.37 -1.14 0.70 0.00 0.00 175.22 175.36 1ug1 s GLN 21 N -0.75 2.81 -0.43 0.44 0.74 0.19 0.27 119.66 122.92 1ug1 s GLN 21 Ca 0.04 -1.25 -0.26 0.00 0.05 0.00 0.00 55.36 53.94 1ug1 s GLN 21 Cb -0.07 -2.58 0.02 0.00 1.10 0.00 0.00 33.01 31.49 1ug1 s GLN 21 CO 0.00 0.02 0.96 0.00 -0.55 0.00 0.00 175.29 175.72 1ug1 s ALA 22 N -2.30 3.28 0.21 1.58 0.00 -0.72 -0.67 121.76 123.15 1ug1 s ALA 22 Ca 0.44 -0.63 -0.09 0.00 0.00 0.00 0.00 51.96 51.68 1ug1 s ALA 22 Cb -0.07 -3.65 0.29 0.00 0.00 0.00 0.00 23.12 19.70 1ug1 s ALA 22 CO 0.28 -1.95 1.76 0.93 0.00 0.00 0.00 175.76 176.79 1ug1 h GLU 23 N 8.91 0.48 -4.06 0.00 4.39 -0.82 -3.39 114.58 120.09 1ug1 h GLU 23 Ca -0.24 -0.03 -0.14 0.00 0.34 0.00 0.00 59.36 59.30 1ug1 h GLU 23 Cb 1.07 -0.11 -0.12 0.00 -0.10 0.00 0.00 28.75 29.49 1ug1 h GLU 23 CO 1.03 0.32 -0.36 -0.98 -1.16 0.00 0.00 179.01 177.86 1ug1 s ARG 24 N -6.08 1.32 -0.72 2.33 1.70 -1.25 -4.88 118.95 111.37 1ug1 s ARG 24 Ca -0.13 -1.38 -0.26 0.00 -0.47 0.00 0.00 55.73 53.50 1ug1 s ARG 24 Cb 0.17 0.37 -0.10 0.00 -0.57 0.00 0.00 34.95 34.82 1ug1 s ARG 24 CO 0.75 -0.49 2.33 -0.80 -1.08 0.00 0.00 175.30 176.01 1ug1 s ASN 25 N -3.06 4.23 0.31 -2.89 -0.87 -1.26 -3.99 114.94 107.41 1ug1 s ASN 25 Ca 0.27 0.25 -0.28 0.00 -1.57 0.00 0.00 52.86 51.53 1ug1 s ASN 25 Cb 0.03 -2.54 -0.10 0.00 -0.02 0.00 0.00 41.25 38.63 1ug1 s ASN 25 CO 0.08 -3.43 1.14 0.12 -2.57 0.00 0.00 177.10 172.44 1ug1 s PHE 26 N 13.36 3.40 -0.16 2.20 2.19 -0.65 -4.92 117.98 133.40 1ug1 s PHE 26 Ca 0.90 1.63 0.00 0.00 0.33 0.00 0.00 56.93 59.79 1ug1 s PHE 26 Cb -0.13 -3.36 0.00 0.00 -1.31 0.00 0.00 43.02 38.22 1ug1 s PHE 26 CO 0.12 -0.88 -0.16 1.21 1.83 0.00 0.00 175.22 177.34 1ug1 s ASN 27 N -0.89 3.57 0.04 6.13 3.84 -1.26 -1.79 114.94 124.57 1ug1 s ASN 27 Ca 0.48 -0.50 -0.35 0.00 0.21 0.00 0.00 52.86 52.70 1ug1 s ASN 27 Cb -0.32 -1.55 -0.14 0.00 -0.55 0.00 0.00 41.25 38.69 1ug1 s ASN 27 CO 0.42 0.07 1.64 0.00 -2.79 0.00 0.00 177.10 176.44 1ug1 n ALA 28 N 4.13 0.68 -0.09 1.71 0.00 -1.26 -4.86 120.51 120.83 1ug1 n ALA 28 Ca -0.19 0.41 -0.15 0.00 0.00 0.00 0.00 53.44 53.50 1ug1 n ALA 28 Cb 0.52 -2.33 -0.07 0.00 0.00 0.00 0.00 19.45 17.56 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 4.36 1.75 -3.02 0.00 0.00 -1.26 -4.95 120.51 117.39 1ug1 n ALA 29 Ca 0.20 -0.71 -0.15 0.00 0.00 0.00 0.00 53.44 52.78 1ug1 n ALA 29 Cb 0.26 0.20 0.04 0.00 0.00 0.00 0.00 19.45 19.95 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 -3.40 0.76 0.11 0.00 6.02 -1.26 -4.99 117.38 114.62 1ug1 n GLN 30 Ca -0.32 -1.93 0.13 0.00 -0.01 0.00 0.00 57.00 54.87 1ug1 n GLN 30 Cb 0.78 -0.15 0.29 0.00 1.02 0.00 0.00 30.24 32.18 1ug1 n GLN 30 CO 0.00 0.00 0.00 0.22 -1.01 0.00 0.00 177.06 176.27 1ug1 h ASP 31 N 0.06 0.00 0.55 1.08 1.82 -2.01 -3.15 116.42 114.77 1ug1 h ASP 31 Ca -0.17 -0.05 -0.13 0.00 -0.39 0.00 0.00 57.03 56.29 1ug1 h ASP 31 Cb 0.77 0.00 -0.02 0.00 0.68 0.00 0.00 39.33 40.76 1ug1 h ASP 31 CO 0.24 0.03 -1.56 0.18 -1.61 0.00 0.00 179.24 176.52 1ug1 n LEU 32 N -2.40 0.61 -4.74 2.28 4.77 -1.26 -4.93 117.00 111.33 1ug1 n LEU 32 Ca 0.04 0.26 -0.30 0.00 -0.03 0.00 0.00 56.01 55.98 1ug1 n LEU 32 Cb 0.46 0.09 0.11 0.00 -2.33 0.00 0.00 43.42 41.75 1ug1 n LEU 32 CO 0.33 0.10 0.68 -1.81 -1.33 0.00 0.00 177.39 175.36 1ug1 s ASP 33 N -5.45 3.98 -0.16 -1.43 1.11 -1.19 -3.02 116.67 110.50 1ug1 s ASP 33 Ca -0.04 1.62 -0.09 0.00 0.18 0.00 0.00 52.55 54.23 1ug1 s ASP 33 Cb 0.09 -2.32 0.06 0.00 1.07 0.00 0.00 42.92 41.82 1ug1 s ASP 33 CO 0.83 -2.34 0.39 0.68 1.18 0.00 0.00 175.17 175.91 1ug1 s VAL 34 N -2.93 -0.07 0.51 -1.27 -7.23 -1.26 -4.82 120.40 103.33 1ug1 s VAL 34 Ca 0.62 0.11 -0.20 0.00 -1.81 0.00 0.00 61.98 60.70 1ug1 s VAL 34 Cb -0.17 -0.58 -0.10 0.00 0.56 0.00 0.00 36.38 36.09 1ug1 s VAL 34 CO 0.56 0.04 0.65 -1.20 -0.31 0.00 0.00 175.10 174.84 1ug1 n SER 35 N 4.34 -0.47 -3.81 4.85 7.64 -1.26 -4.55 113.62 120.36 1ug1 n SER 35 Ca -0.23 0.84 -0.12 0.00 1.01 0.00 0.00 58.87 60.37 1ug1 n SER 35 Cb 0.55 -1.20 -0.09 0.00 -1.01 0.00 0.00 64.21 62.45 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 0.57 1.19 -0.07 -3.43 1.43 -0.74 -4.95 118.68 112.68 1ug1 s LEU 36 Ca 0.67 -0.00 -0.14 0.00 -1.03 0.00 0.00 54.13 53.63 1ug1 s LEU 36 Cb -0.50 0.96 -0.05 0.00 0.03 0.00 0.00 46.19 46.63 1ug1 s LEU 36 CO 0.55 -0.38 0.36 -0.76 0.23 0.00 0.00 176.35 176.35 1ug1 s LEU 37 N -1.21 4.38 0.64 1.79 2.01 -1.26 -1.64 118.68 123.40 1ug1 s LEU 37 Ca -0.13 0.77 0.23 0.00 0.01 0.00 0.00 54.13 55.02 1ug1 s LEU 37 Cb -0.06 -2.48 1.17 0.00 0.01 0.00 0.00 46.19 44.82 1ug1 s LEU 37 CO 0.03 0.24 1.65 1.05 1.01 0.00 0.00 176.35 180.32 1ug1 h GLU 38 N 5.47 0.00 0.00 1.70 4.11 -1.75 1.55 114.58 125.66 1ug1 h GLU 38 Ca -0.48 0.00 -0.17 0.00 0.07 0.00 0.00 59.36 58.78 1ug1 h GLU 38 Cb 1.20 0.00 -0.03 0.00 0.50 0.00 0.00 28.75 30.42 1ug1 h GLU 38 CO 0.66 0.00 -1.71 0.41 0.07 0.00 0.00 179.01 178.44 1ug1 n GLY 39 N -1.41 -1.13 3.75 1.06 0.00 -1.26 -4.02 105.19 102.17 1ug1 n GLY 39 Ca 0.04 -0.25 -0.38 0.00 0.00 0.00 0.00 46.02 45.44 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 -5.45 5.19 0.18 1.61 1.11 0.53 -4.79 116.67 115.05 1ug1 s ASP 40 Ca -0.05 2.67 0.08 0.00 0.18 0.00 0.00 52.55 55.43 1ug1 s ASP 40 Cb 0.09 -2.63 -0.04 0.00 1.07 0.00 0.00 42.92 41.41 1ug1 s ASP 40 CO 0.83 -1.62 -0.06 -0.22 1.18 0.00 0.00 175.17 175.29 1ug1 s LEU 41 N -3.71 3.12 0.06 1.23 2.96 -1.26 -1.76 118.68 119.32 1ug1 s LEU 41 Ca 0.74 -0.50 -0.02 0.00 -0.22 0.00 0.00 54.13 54.12 1ug1 s LEU 41 Cb -0.38 -1.79 -0.03 0.00 0.50 0.00 0.00 46.19 44.49 1ug1 s LEU 41 CO 0.44 0.10 0.02 0.68 -1.32 0.00 0.00 176.35 176.26 1ug1 s VAL 42 N -1.71 0.20 -0.28 1.68 -7.23 0.14 -4.72 120.40 108.48 1ug1 s VAL 42 Ca 0.26 -1.70 0.03 0.00 -1.81 0.00 0.00 61.98 58.76 1ug1 s VAL 42 Cb -0.09 -1.52 0.07 0.00 0.56 0.00 0.00 36.38 35.41 1ug1 s VAL 42 CO 0.17 -0.91 -0.05 -0.83 -0.31 0.00 0.00 175.10 173.17 1ug1 s GLY 43 N -2.92 1.66 0.14 2.32 0.00 -1.17 -0.84 107.32 106.51 1ug1 s GLY 43 Ca 0.08 -1.91 -0.33 0.00 0.00 0.00 0.00 44.72 42.55 1ug1 s GLY 43 CO -0.10 0.78 1.00 -0.62 0.00 0.00 0.00 173.10 174.16 1ug1 n VAL 44 N 4.43 0.93 0.02 1.40 0.31 -0.29 -3.24 118.33 121.89 1ug1 n VAL 44 Ca -0.08 -0.23 -0.01 0.00 -0.01 0.00 0.00 64.34 64.01 1ug1 n VAL 44 Cb 0.42 -0.45 -0.00 0.00 -0.91 0.00 0.00 33.84 32.90 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 1.14 0.64 -4.97 2.52 5.41 0.27 -4.92 119.36 119.45 1ug1 n ILE 45 Ca 0.17 0.19 -0.27 0.00 1.00 0.00 0.00 62.75 63.83 1ug1 n ILE 45 Cb 0.21 -1.56 -0.15 0.00 -0.71 0.00 0.00 39.64 37.42 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 -2.03 1.68 -0.33 0.38 1.02 -0.62 -4.98 119.74 114.87 1ug1 s LYS 46 Ca -0.01 -0.83 0.09 0.00 0.02 0.00 0.00 55.97 55.24 1ug1 s LYS 46 Cb 0.00 -1.68 0.66 0.00 -0.52 0.00 0.00 37.83 36.30 1ug1 s LYS 46 CO 0.02 0.45 1.73 1.63 -0.92 0.00 0.00 175.35 178.26 1ug1 n LYS 47 N 2.36 2.93 -3.83 1.68 5.02 -1.26 0.19 118.16 125.26 1ug1 n LYS 47 Ca -0.16 -3.07 -0.09 0.00 -2.02 0.00 0.00 58.31 52.98 1ug1 n LYS 47 Cb 0.53 -2.09 -0.03 0.00 -0.02 0.00 0.00 35.03 33.41 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 -3.10 1.57 0.13 1.97 2.20 -1.26 -4.73 119.74 116.52 1ug1 s LYS 48 Ca 0.52 -0.98 0.03 0.00 -0.36 0.00 0.00 55.97 55.18 1ug1 s LYS 48 Cb 0.43 0.55 -0.04 0.00 -1.51 0.00 0.00 37.83 37.26 1ug1 s LYS 48 CO 0.10 -0.69 -0.06 0.16 -0.36 0.00 0.00 175.35 174.50 1ug1 s ASP 49 N -2.92 1.37 -1.11 1.43 -4.77 -1.25 -4.34 116.67 105.09 1ug1 s ASP 49 Ca 0.12 -1.05 -0.17 0.00 -3.30 0.00 0.00 52.55 48.16 1ug1 s ASP 49 Cb -0.03 0.06 -0.07 0.00 -1.09 0.00 0.00 42.92 41.80 1ug1 s ASP 49 CO 0.03 -0.45 2.12 -0.81 0.70 0.00 0.00 175.17 176.76 1ug1 n PRO 50 N -0.14 2.21 0.00 2.11 -0.04 -1.26 -3.07 135.00 134.81 1ug1 n PRO 50 Ca -0.10 -2.15 0.00 0.00 -0.04 0.00 0.00 63.50 61.21 1ug1 n PRO 50 Cb 0.61 -3.03 0.00 0.00 -0.04 0.00 0.00 33.50 31.04 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 6.27 0.00 0.00 0.54 2.81 -1.26 -5.08 117.12 120.41 1ug1 n MET 51 Ca 0.52 0.00 0.00 0.00 -1.81 0.00 0.00 57.70 56.41 1ug1 n MET 51 Cb 0.37 0.00 0.00 0.00 -0.71 0.00 0.00 33.22 32.88 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 -1.36 0.56 3.43 3.03 0.00 -1.17 -5.15 105.19 104.52 1ug1 n GLY 52 Ca 0.00 -0.80 -0.06 0.00 0.00 0.00 0.00 46.02 45.16 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 -0.64 -0.64 -0.11 1.61 0.15 -1.26 -5.01 113.70 107.79 1ug1 s SER 53 Ca 0.00 1.22 0.09 0.00 0.70 0.00 0.00 55.95 57.95 1ug1 s SER 53 Cb 0.00 1.56 0.45 0.00 -1.71 0.00 0.00 66.02 66.33 1ug1 s SER 53 CO 0.00 -0.22 1.23 0.00 1.20 0.00 0.00 173.24 175.45 1ug1 n GLN 54 N 5.13 3.03 0.00 5.44 10.64 -1.26 -3.82 117.38 136.54 1ug1 n GLN 54 Ca -0.13 -1.76 -0.18 0.00 -1.83 0.00 0.00 57.00 53.10 1ug1 n GLN 54 Cb 0.51 -1.84 -0.14 0.00 -0.86 0.00 0.00 30.24 27.91 1ug1 n GLN 54 CO 0.00 0.00 0.00 0.09 -1.83 0.00 0.00 177.06 175.32 1ug1 n ASN 55 N 0.42 1.79 -4.54 2.61 4.13 -1.26 -4.83 115.26 113.58 1ug1 n ASN 55 Ca 0.16 0.27 -0.36 0.00 1.68 0.00 0.00 54.58 56.33 1ug1 n ASN 55 Cb 0.72 -0.65 -0.11 0.00 -1.54 0.00 0.00 39.78 38.20 1ug1 n ASN 55 CO 0.00 0.00 0.00 -0.60 0.28 0.00 0.00 177.26 176.94 1ug1 s ARG 56 N -2.57 3.82 0.27 3.52 3.52 -1.25 -3.63 118.95 122.62 1ug1 s ARG 56 Ca -0.17 -0.41 0.09 0.00 -0.13 0.00 0.00 55.73 55.11 1ug1 s ARG 56 Cb 0.07 -3.30 -0.04 0.00 -1.56 0.00 0.00 34.95 30.12 1ug1 s ARG 56 CO 0.79 0.02 0.04 -1.58 -0.81 0.00 0.00 175.30 173.76 1ug1 s TRP 57 N 1.05 2.76 -0.19 5.12 0.51 -0.83 -4.01 118.94 123.36 1ug1 s TRP 57 Ca 0.04 -0.21 -0.09 0.00 -2.12 0.00 0.00 56.10 53.72 1ug1 s TRP 57 Cb -0.14 -1.25 -0.05 0.00 -0.81 0.00 0.00 33.47 31.23 1ug1 s TRP 57 CO 0.03 0.59 0.11 -1.17 -0.51 0.00 0.00 176.95 176.00 1ug1 s LEU 58 N -3.71 4.08 0.22 2.99 1.98 0.13 -0.98 118.68 123.39 1ug1 s LEU 58 Ca 0.32 0.18 0.02 0.00 -2.89 0.00 0.00 54.13 51.76 1ug1 s LEU 58 Cb -0.06 -2.05 -0.05 0.00 0.66 0.00 0.00 46.19 44.69 1ug1 s LEU 58 CO 0.21 0.18 0.03 0.27 -1.89 0.00 0.00 176.35 175.14 1ug1 s ILE 59 N 0.35 0.78 -0.18 6.68 -5.25 0.58 -0.56 121.20 123.61 1ug1 s ILE 59 Ca 0.06 -2.00 -0.01 0.00 -0.99 0.00 0.00 60.65 57.70 1ug1 s ILE 59 Cb -0.11 -2.35 -0.01 0.00 2.95 0.00 0.00 42.46 42.94 1ug1 s ILE 59 CO -0.01 -0.28 -0.11 -0.62 -1.79 0.00 0.00 174.94 172.13 1ug1 s ASP 60 N -3.26 3.97 0.00 4.36 2.15 -1.20 0.66 116.67 123.34 1ug1 s ASP 60 Ca 0.29 -0.41 0.07 0.00 0.43 0.00 0.00 52.55 52.94 1ug1 s ASP 60 Cb 0.06 -1.64 0.29 0.00 -0.30 0.00 0.00 42.92 41.34 1ug1 s ASP 60 CO 0.08 0.06 1.21 -0.46 -0.17 0.00 0.00 175.17 175.90 1ug1 n ASN 61 N 4.25 0.77 0.00 -0.34 6.94 -0.38 -3.01 115.26 123.49 1ug1 n ASN 61 Ca -0.19 -1.91 0.00 0.00 -0.02 0.00 0.00 54.58 52.46 1ug1 n ASN 61 Cb 0.51 -0.09 0.00 0.00 -2.36 0.00 0.00 39.78 37.85 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 0.77 2.94 0.12 4.83 0.00 -1.26 -4.73 105.19 107.87 1ug1 n GLY 62 Ca 0.07 -0.44 -0.25 0.00 0.00 0.00 0.00 46.02 45.40 1ug1 n GLY 62 CO 0.00 0.00 0.00 3.33 0.00 0.00 0.00 173.32 176.65 1ug1 n VAL 63 N 0.00 1.55 -3.41 1.61 0.24 -1.26 -5.06 118.33 112.00 1ug1 n VAL 63 Ca 0.00 -0.26 0.00 0.00 -2.04 0.00 0.00 64.34 62.04 1ug1 n VAL 63 Cb 0.00 -1.91 0.00 0.00 -1.47 0.00 0.00 33.84 30.46 1ug1 n VAL 63 CO 0.00 0.00 0.00 1.07 -2.14 0.00 0.00 176.83 175.76 1ug1 n THR 64 N -4.20 0.00 -4.29 3.34 5.66 -1.26 -5.15 114.28 108.38 1ug1 n THR 64 Ca -0.42 0.00 -0.33 0.00 -3.05 0.00 0.00 64.05 60.25 1ug1 n THR 64 Cb 0.82 0.00 -0.16 0.00 -1.55 0.00 0.00 70.33 69.43 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 -0.23 3.02 0.09 1.09 1.02 -1.26 -1.24 119.74 122.22 1ug1 s LYS 65 Ca 0.00 -0.83 0.09 0.00 0.02 0.00 0.00 55.97 55.26 1ug1 s LYS 65 Cb 0.00 -2.55 -0.03 0.00 -0.52 0.00 0.00 37.83 34.73 1ug1 s LYS 65 CO 0.00 -0.15 -0.24 0.20 -0.92 0.00 0.00 175.35 174.24 1ug1 s GLY 66 N 1.14 1.39 -0.25 -3.33 0.00 0.21 -4.87 107.32 101.61 1ug1 s GLY 66 Ca 0.01 -1.31 -0.12 0.00 0.00 0.00 0.00 44.72 43.30 1ug1 s GLY 66 CO -0.09 -1.27 0.25 -1.36 0.00 0.00 0.00 173.10 170.62 1ug1 s PHE 67 N -1.00 3.29 0.02 1.90 0.40 -1.17 -0.31 117.98 121.12 1ug1 s PHE 67 Ca 0.11 0.30 -0.02 0.00 -0.60 0.00 0.00 56.93 56.72 1ug1 s PHE 67 Cb -0.10 -2.40 -0.02 0.00 0.51 0.00 0.00 43.02 41.02 1ug1 s PHE 67 CO 0.04 -0.05 0.02 0.14 0.70 0.00 0.00 175.22 176.07 1ug1 s VAL 68 N 1.44 0.12 -0.04 -0.44 -7.23 -0.15 -4.47 120.40 109.64 1ug1 s VAL 68 Ca 0.11 -0.98 -0.30 0.00 -1.81 0.00 0.00 61.98 59.00 1ug1 s VAL 68 Cb -0.15 -0.50 -0.04 0.00 0.56 0.00 0.00 36.38 36.25 1ug1 s VAL 68 CO 0.08 -0.54 1.37 -0.31 -0.31 0.00 0.00 175.10 175.39 1ug1 s TYR 69 N -1.84 2.82 0.55 2.82 1.51 -1.26 -1.97 117.35 119.98 1ug1 s TYR 69 Ca -0.12 0.85 0.47 0.00 -1.01 0.00 0.00 57.07 57.27 1ug1 s TYR 69 Cb -0.07 -3.62 1.63 0.00 -0.11 0.00 0.00 41.96 39.79 1ug1 s TYR 69 CO -0.02 -2.28 1.50 -1.13 -1.11 0.00 0.00 175.55 172.51 1ug1 n SER 70 N 5.71 0.00 -0.02 2.29 3.41 -1.24 0.19 113.62 123.95 1ug1 n SER 70 Ca 0.13 0.95 -0.09 0.00 -0.26 0.00 0.00 58.87 59.60 1ug1 n SER 70 Cb 0.44 -0.46 -0.04 0.00 -0.26 0.00 0.00 64.21 63.89 1ug1 n SER 70 CO 0.00 0.00 0.00 0.28 -0.16 0.00 0.00 175.04 175.16 1ug1 h SER 71 N 0.00 -0.11 0.27 4.04 0.02 -1.88 0.12 113.55 116.01 1ug1 h SER 71 Ca 0.88 0.04 0.00 0.00 -0.84 0.00 0.00 61.79 61.87 1ug1 h SER 71 Cb 3.63 0.08 0.00 0.00 0.14 0.00 0.00 62.40 66.25 1ug1 h SER 71 CO -0.01 -0.03 0.00 0.49 -1.14 0.00 0.00 176.83 176.14 1ug1 n PHE 72 N -5.15 0.00 -4.23 3.45 3.01 0.50 -4.66 117.46 110.38 1ug1 n PHE 72 Ca -0.03 0.00 -0.23 0.00 1.01 0.00 0.00 57.45 58.19 1ug1 n PHE 72 Cb 0.10 -0.35 -0.06 0.00 -0.01 0.00 0.00 39.48 39.16 1ug1 n PHE 72 CO 0.00 0.00 0.00 -0.51 1.01 0.00 0.00 176.76 177.26 1ug1 s LEU 73 N -2.69 3.40 0.02 4.37 1.43 0.40 -0.22 118.68 125.39 1ug1 s LEU 73 Ca 0.10 -0.49 0.00 0.00 -1.03 0.00 0.00 54.13 52.71 1ug1 s LEU 73 Cb 0.08 -1.95 -0.02 0.00 0.03 0.00 0.00 46.19 44.33 1ug1 s LEU 73 CO 0.19 0.00 -0.03 -1.59 0.23 0.00 0.00 176.35 175.15 1ug1 s LYS 74 N -3.62 0.29 -0.25 1.70 0.00 0.16 -4.73 119.74 113.28 1ug1 s LYS 74 Ca 0.31 -0.50 -0.29 0.00 0.00 0.00 0.00 55.97 55.49 1ug1 s LYS 74 Cb -0.07 0.01 -0.01 0.00 0.00 0.00 0.00 37.83 37.77 1ug1 s LYS 74 CO 0.21 -0.02 1.33 -1.25 0.00 0.00 0.00 175.35 175.62 1ug1 s PRO 75 N -1.16 3.99 1.08 1.78 0.04 -1.26 0.54 135.00 140.00 1ug1 s PRO 75 Ca -0.12 1.41 -0.16 0.00 0.04 0.00 0.00 61.00 62.17 1ug1 s PRO 75 Cb -0.08 -3.87 0.23 0.00 0.04 0.00 0.00 34.50 30.83 1ug1 s PRO 75 CO -0.01 -1.03 1.15 -0.47 0.04 0.00 0.00 177.00 176.69 1ug1 s TYR 76 N 4.23 1.29 -0.35 0.56 5.04 0.27 -4.87 117.35 123.51 1ug1 s TYR 76 Ca 0.58 0.60 -0.02 0.00 -2.44 0.00 0.00 57.07 55.78 1ug1 s TYR 76 Cb -0.19 -3.53 0.19 0.00 0.35 0.00 0.00 41.96 38.77 1ug1 s TYR 76 CO 0.21 -3.25 0.88 -0.80 -1.34 0.00 0.00 175.55 171.25 1ug1 s ASN 77 N -4.03 -0.83 0.00 4.32 0.01 -1.26 -4.95 114.94 108.20 1ug1 s ASN 77 Ca 0.69 -0.37 0.20 0.00 -0.71 0.00 0.00 52.86 52.67 1ug1 s ASN 77 Cb -0.11 1.09 1.22 0.00 0.41 0.00 0.00 41.25 43.86 1ug1 s ASN 77 CO 0.55 -0.10 1.64 -0.81 -1.51 0.00 0.00 177.10 176.88 1ug1 n PRO 78 N 4.09 0.75 -2.51 -0.60 -0.04 -1.26 -4.69 135.00 130.75 1ug1 n PRO 78 Ca 0.08 0.00 -0.43 0.00 -0.04 0.00 0.00 63.50 63.11 1ug1 n PRO 78 Cb 0.60 -1.43 -0.02 0.00 -0.04 0.00 0.00 33.50 32.62 1ug1 n PRO 78 CO 0.00 0.00 0.00 1.03 -0.04 0.00 0.00 175.50 176.49 1ug1 s ARG 79 N -2.00 3.59 0.12 0.54 1.81 -1.26 -4.67 118.95 117.08 1ug1 s ARG 79 Ca 0.31 0.59 0.00 0.00 -1.72 0.00 0.00 55.73 54.90 1ug1 s ARG 79 Cb 0.14 -3.98 0.00 0.00 -0.45 0.00 0.00 34.95 30.66 1ug1 s ARG 79 CO 0.24 -1.56 0.00 -2.13 -0.68 0.00 0.00 175.30 171.17 1ug1 n ARG 80 N 8.12 0.00 0.00 3.54 0.63 -1.26 -5.10 116.66 122.58 1ug1 n ARG 80 Ca 0.13 0.00 0.00 0.00 -0.92 0.00 0.00 57.85 57.06 1ug1 n ARG 80 Cb 0.49 -0.08 0.00 0.00 0.45 0.00 0.00 32.46 33.32 1ug1 n ARG 80 CO 0.00 0.00 0.00 0.43 -2.51 0.00 0.00 177.63 175.55 1ug1 n SER 81 N -2.98 0.00 -3.28 6.15 7.64 -1.26 -5.12 113.62 114.78 1ug1 n SER 81 Ca 0.00 0.00 0.03 0.00 1.01 0.00 0.00 58.87 59.91 1ug1 n SER 81 Cb 0.04 0.00 -0.03 0.00 -1.01 0.00 0.00 64.21 63.21 1ug1 n SER 81 CO 0.00 0.00 0.00 -2.28 -3.01 0.00 0.00 175.04 169.75 1ug1 s HIS 82 N 0.00 -0.49 0.23 1.43 2.46 -1.26 -5.07 115.29 112.59 1ug1 s HIS 82 Ca 0.00 0.75 0.00 0.00 0.47 0.00 0.00 55.06 56.28 1ug1 s HIS 82 Cb 0.00 0.26 0.00 0.00 -0.13 0.00 0.00 32.58 32.71 1ug1 s HIS 82 CO 0.00 -0.25 0.00 0.43 -2.47 0.00 0.00 174.74 172.45 1ug1 n SER 83 N 5.00 -0.18 -2.13 9.88 7.64 -1.26 -5.15 113.62 127.41 1ug1 n SER 83 Ca -0.08 0.40 0.00 0.00 1.01 0.00 0.00 58.87 60.20 1ug1 n SER 83 Cb 0.54 0.36 0.00 0.00 -1.01 0.00 0.00 64.21 64.10 1ug1 n SER 83 CO 0.00 0.00 0.00 0.47 -3.01 0.00 0.00 175.04 172.50 1ug1 n ASP 84 N -3.27 -9.10 -4.07 6.43 9.92 -1.26 -5.05 116.55 110.15 1ug1 n ASP 84 Ca 0.00 1.49 -0.16 0.00 -0.53 0.00 0.00 54.79 55.59 1ug1 n ASP 84 Cb 0.00 -5.10 -0.13 0.00 -0.64 0.00 0.00 41.12 35.26 1ug1 n ASP 84 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 1ug1 s ALA 85 N -0.53 0.75 0.39 2.24 0.00 -1.26 -5.09 121.76 118.25 1ug1 s ALA 85 Ca 0.00 -0.69 0.00 0.00 0.00 0.00 0.00 51.96 51.27 1ug1 s ALA 85 Cb 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 23.12 23.06 1ug1 s ALA 85 CO 0.00 0.08 0.00 0.43 0.00 0.00 0.00 175.76 176.27 1ug1 n SER 86 N 1.85 -6.77 0.16 0.00 7.64 -1.26 -5.01 113.62 110.23 1ug1 n SER 86 Ca -0.19 0.82 0.00 0.00 1.01 0.00 0.00 58.87 60.51 1ug1 n SER 86 Cb 0.55 -4.02 0.00 0.00 -1.01 0.00 0.00 64.21 59.73 1ug1 n SER 86 CO 0.00 0.00 0.00 -1.20 -3.01 0.00 0.00 175.04 170.83 1ug1 n SER 87 N -4.27 -2.19 0.00 6.43 7.64 -1.26 -5.12 113.62 114.85 1ug1 n SER 87 Ca -0.03 0.59 0.00 0.00 1.01 0.00 0.00 58.87 60.44 1ug1 n SER 87 Cb 0.64 2.17 0.00 0.00 -1.01 0.00 0.00 64.21 66.02 1ug1 n SER 87 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1ug1 n GLY 88 N -0.45 0.76 3.78 0.23 0.00 -1.26 -5.11 105.19 103.14 1ug1 n GLY 88 Ca 0.00 -0.62 -0.29 0.00 0.00 0.00 0.00 46.02 45.11 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 -0.59 0.47 -0.03 1.61 0.04 -1.26 -4.92 135.00 130.33 1ug1 s PRO 89 Ca 0.00 0.04 -0.35 0.00 0.04 0.00 0.00 61.00 60.73 1ug1 s PRO 89 Cb 0.00 -1.78 -0.13 0.00 0.04 0.00 0.00 34.50 32.62 1ug1 s PRO 89 CO 0.00 -2.60 1.74 0.45 0.04 0.00 0.00 177.00 176.63 1ug1 n SER 90 N -4.00 3.08 -4.60 6.66 2.88 -1.26 -4.96 113.62 111.42 1ug1 n SER 90 Ca 0.10 1.03 -0.27 0.00 -1.33 0.00 0.00 58.87 58.40 1ug1 n SER 90 Cb 0.59 -1.35 -0.11 0.00 -0.75 0.00 0.00 64.21 62.60 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 2.83 3.86 0.00 -3.46 0.15 -1.26 -5.29 113.70 110.52 1ug1 s SER 91 Ca 0.89 -1.32 0.00 0.00 0.70 0.00 0.00 55.95 56.22 1ug1 s SER 91 Cb -0.75 -0.39 0.00 0.00 -1.71 0.00 0.00 66.02 63.17 1ug1 s SER 91 CO 0.49 -0.39 0.00 0.61 1.20 0.00 0.00 173.24 175.15