#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 -3.54 -0.08 1.61 7.64 -1.26 -4.44 113.62 113.56 1ug1 n SER 2 Ca 0.00 1.50 -0.07 0.00 1.01 0.00 0.00 58.87 61.31 1ug1 n SER 2 Cb 0.00 -5.04 -0.00 0.00 -1.01 0.00 0.00 64.21 58.16 1ug1 n SER 2 CO 0.00 0.00 0.00 0.77 -3.01 0.00 0.00 175.04 172.80 1ug1 h SER 3 N 4.24 0.03 0.14 6.43 4.64 -1.99 -2.75 113.55 124.29 1ug1 h SER 3 Ca -0.36 0.04 0.01 0.00 -0.47 0.00 0.00 61.79 61.01 1ug1 h SER 3 Cb 0.82 0.05 -0.05 0.00 -0.31 0.00 0.00 62.40 62.91 1ug1 h SER 3 CO 0.01 0.05 -0.53 1.23 -0.87 0.00 0.00 176.83 176.72 1ug1 h GLY 4 N 0.18 -1.17 -0.70 -0.77 0.00 -1.97 1.36 103.07 100.01 1ug1 h GLY 4 Ca 0.13 0.65 0.06 0.00 0.00 0.00 0.00 47.33 48.17 1ug1 h GLY 4 CO -0.17 -0.27 -0.41 1.44 0.00 0.00 0.00 176.54 177.13 1ug1 n SER 5 N -5.49 -0.74 0.38 0.19 7.64 -1.10 -0.07 113.62 114.44 1ug1 n SER 5 Ca -0.09 1.52 -0.18 0.00 1.01 0.00 0.00 58.87 61.13 1ug1 n SER 5 Cb 0.42 -0.30 -0.09 0.00 -1.01 0.00 0.00 64.21 63.23 1ug1 n SER 5 CO 0.00 0.00 0.00 0.77 -3.01 0.00 0.00 175.04 172.80 1ug1 h SER 6 N 0.00 -0.80 -1.20 6.43 4.64 -1.20 -0.92 113.55 120.50 1ug1 h SER 6 Ca 0.11 0.02 0.42 0.00 -0.47 0.00 0.00 61.79 61.86 1ug1 h SER 6 Cb 0.29 0.21 -0.12 0.00 -0.31 0.00 0.00 62.40 62.46 1ug1 h SER 6 CO -0.66 -0.55 0.77 0.61 -0.87 0.00 0.00 176.83 176.13 1ug1 n GLY 7 N -1.38 -0.73 0.08 -0.77 0.00 0.47 0.18 105.19 103.03 1ug1 n GLY 7 Ca -0.14 0.66 -0.15 0.00 0.00 0.00 0.00 46.02 46.39 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 1.39 -0.02 -1.02 4.61 0.00 0.00 -3.27 119.26 120.95 1ug1 h ALA 8 Ca 0.77 -0.53 0.27 0.00 0.00 0.00 0.00 54.91 55.41 1ug1 h ALA 8 Cb 2.47 0.02 -0.07 0.00 0.00 0.00 0.00 17.79 20.21 1ug1 h ALA 8 CO -0.41 0.07 0.69 0.77 0.00 0.00 0.00 179.25 180.37 1ug1 h SER 9 N -0.85 0.27 -0.75 0.00 0.02 0.34 0.92 113.55 113.49 1ug1 h SER 9 Ca -0.03 0.04 0.21 0.00 -0.84 0.00 0.00 61.79 61.17 1ug1 h SER 9 Cb 1.11 -0.00 -0.03 0.00 0.14 0.00 0.00 62.40 63.62 1ug1 h SER 9 CO 0.03 0.07 0.53 -0.07 -1.14 0.00 0.00 176.83 176.25 1ug1 h LEU 10 N 0.25 0.07 -1.62 5.07 3.38 -0.63 1.65 115.31 123.48 1ug1 h LEU 10 Ca 0.54 0.01 -0.04 0.00 0.09 0.00 0.00 57.88 58.48 1ug1 h LEU 10 Cb 1.64 -0.01 -0.01 0.00 0.09 0.00 0.00 40.66 42.38 1ug1 h LEU 10 CO -0.17 0.03 -0.18 -0.07 0.09 0.00 0.00 178.44 178.14 1ug1 h LEU 11 N 0.07 0.00 0.03 1.67 -0.00 0.72 0.16 115.31 117.97 1ug1 h LEU 11 Ca 0.36 0.00 -0.38 0.00 -0.00 0.00 0.00 57.88 57.86 1ug1 h LEU 11 Cb 1.34 0.00 -0.06 0.00 -0.00 0.00 0.00 40.66 41.94 1ug1 h LEU 11 CO -0.03 0.18 -2.35 0.00 -0.00 0.00 0.00 178.44 176.24 1ug1 n ALA 12 N -2.29 1.31 0.31 1.53 0.00 0.47 -4.50 120.51 117.34 1ug1 n ALA 12 Ca -0.01 -0.99 -0.17 0.00 0.00 0.00 0.00 53.44 52.27 1ug1 n ALA 12 Cb 0.31 -0.26 -0.09 0.00 0.00 0.00 0.00 19.45 19.42 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 0.02 -0.75 -6.23 0.00 3.08 0.15 -3.44 114.38 107.20 1ug1 h ARG 13 Ca -0.54 0.05 -0.55 0.00 0.07 0.00 0.00 59.98 59.01 1ug1 h ARG 13 Cb 1.95 0.17 -0.08 0.00 0.08 0.00 0.00 29.97 32.09 1ug1 h ARG 13 CO -0.04 -0.47 -0.60 0.71 -1.07 0.00 0.00 179.97 178.50 1ug1 s TYR 14 N -5.73 2.90 0.96 3.04 1.51 0.56 -5.05 117.35 115.54 1ug1 s TYR 14 Ca -0.17 -0.15 -0.14 0.00 -1.01 0.00 0.00 57.07 55.61 1ug1 s TYR 14 Cb 0.03 -1.33 0.17 0.00 -0.11 0.00 0.00 41.96 40.71 1ug1 s TYR 14 CO 0.59 0.56 1.16 -1.25 -1.11 0.00 0.00 175.55 175.50 1ug1 s PRO 15 N -3.50 0.77 0.21 -1.71 0.04 -1.26 -4.38 135.00 125.17 1ug1 s PRO 15 Ca 0.31 0.15 0.08 0.00 0.04 0.00 0.00 61.00 61.57 1ug1 s PRO 15 Cb -0.08 -1.81 0.14 0.00 0.04 0.00 0.00 34.50 32.79 1ug1 s PRO 15 CO 0.21 -2.42 1.48 -1.00 0.04 0.00 0.00 177.00 175.32 1ug1 h PRO 16 N -1.66 0.05 0.00 0.56 0.13 -1.87 -2.04 132.00 127.18 1ug1 h PRO 16 Ca -0.49 -0.05 0.00 0.00 -0.87 0.00 0.00 66.00 64.59 1ug1 h PRO 16 Cb 1.31 0.01 0.00 0.00 0.13 0.00 0.00 31.00 32.46 1ug1 h PRO 16 CO 0.55 0.78 0.00 -0.85 -0.23 0.00 0.00 178.00 178.26 1ug1 n GLU 17 N -3.67 0.44 -0.26 0.86 0.28 -1.26 -2.22 120.64 114.82 1ug1 n GLU 17 Ca -0.01 0.05 0.04 0.00 -0.16 0.00 0.00 57.16 57.08 1ug1 n GLU 17 Cb 0.73 -1.50 0.05 0.00 1.43 0.00 0.00 31.44 32.15 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 0.69 -3.55 3.44 5.02 -1.06 -5.01 118.16 116.50 1ug1 n LYS 18 Ca 0.13 -1.56 -0.41 0.00 -2.02 0.00 0.00 58.31 54.45 1ug1 n LYS 18 Cb 0.14 -0.90 -0.11 0.00 -0.02 0.00 0.00 35.03 34.15 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 -1.11 4.76 -0.00 -0.35 1.43 -0.79 0.12 118.68 122.74 1ug1 s LEU 19 Ca 0.12 -0.84 0.07 0.00 -1.03 0.00 0.00 54.13 52.45 1ug1 s LEU 19 Cb 0.10 -2.08 -0.03 0.00 0.03 0.00 0.00 46.19 44.21 1ug1 s LEU 19 CO 0.01 -0.37 -0.22 -0.36 0.23 0.00 0.00 176.35 175.65 1ug1 s PHE 20 N 1.63 2.46 0.20 0.29 0.40 0.84 -1.28 117.98 122.51 1ug1 s PHE 20 Ca 0.04 -0.33 0.05 0.00 -0.60 0.00 0.00 56.93 56.09 1ug1 s PHE 20 Cb -0.19 -1.50 -0.03 0.00 0.51 0.00 0.00 43.02 41.81 1ug1 s PHE 20 CO 0.08 0.11 0.25 -1.14 0.70 0.00 0.00 175.22 175.22 1ug1 s GLN 21 N -0.94 3.21 -0.68 0.44 0.74 -0.02 -0.98 119.66 121.44 1ug1 s GLN 21 Ca 0.12 -0.80 -0.26 0.00 0.05 0.00 0.00 55.36 54.47 1ug1 s GLN 21 Cb -0.10 -2.79 0.04 0.00 1.10 0.00 0.00 33.01 31.26 1ug1 s GLN 21 CO 0.01 0.46 1.16 0.00 -0.55 0.00 0.00 175.29 176.38 1ug1 s ALA 22 N -1.89 2.91 0.19 1.58 0.00 -0.93 -0.64 121.76 122.98 1ug1 s ALA 22 Ca 0.33 -1.38 -0.20 0.00 0.00 0.00 0.00 51.96 50.71 1ug1 s ALA 22 Cb -0.10 -4.08 0.13 0.00 0.00 0.00 0.00 23.12 19.07 1ug1 s ALA 22 CO 0.27 -2.98 1.60 0.93 0.00 0.00 0.00 175.76 175.57 1ug1 h GLU 23 N 9.78 -0.15 -4.91 0.00 4.39 -1.35 -3.36 114.58 118.98 1ug1 h GLU 23 Ca -0.28 0.01 -0.36 0.00 0.34 0.00 0.00 59.36 59.07 1ug1 h GLU 23 Cb 1.06 0.03 -0.14 0.00 -0.10 0.00 0.00 28.75 29.60 1ug1 h GLU 23 CO 1.22 -0.10 -0.61 -0.98 -1.16 0.00 0.00 179.01 177.39 1ug1 s ARG 24 N -6.05 1.44 -0.64 2.33 1.70 -1.26 -4.80 118.95 111.68 1ug1 s ARG 24 Ca -0.14 -1.79 -0.26 0.00 -0.47 0.00 0.00 55.73 53.07 1ug1 s ARG 24 Cb 0.16 -0.28 -0.08 0.00 -0.57 0.00 0.00 34.95 34.17 1ug1 s ARG 24 CO 0.70 -0.30 2.28 -0.80 -1.08 0.00 0.00 175.30 176.09 1ug1 s ASN 25 N -3.33 4.46 0.27 -2.89 -0.87 -1.26 -3.91 114.94 107.42 1ug1 s ASN 25 Ca 0.37 0.47 -0.29 0.00 -1.57 0.00 0.00 52.86 51.84 1ug1 s ASN 25 Cb 0.08 -2.53 -0.09 0.00 -0.02 0.00 0.00 41.25 38.69 1ug1 s ASN 25 CO 0.14 -3.10 1.18 0.12 -2.57 0.00 0.00 177.10 172.87 1ug1 s PHE 26 N 12.31 3.40 -0.17 2.20 2.19 -0.30 -4.91 117.98 132.69 1ug1 s PHE 26 Ca 0.88 1.55 0.00 0.00 0.33 0.00 0.00 56.93 59.69 1ug1 s PHE 26 Cb -0.14 -3.43 0.01 0.00 -1.31 0.00 0.00 43.02 38.15 1ug1 s PHE 26 CO 0.17 -1.07 -0.16 1.21 1.83 0.00 0.00 175.22 177.20 1ug1 s ASN 27 N -0.52 3.52 0.15 6.13 3.84 -1.26 -1.37 114.94 125.42 1ug1 s ASN 27 Ca 0.48 -0.54 -0.34 0.00 0.21 0.00 0.00 52.86 52.67 1ug1 s ASN 27 Cb -0.34 -1.55 -0.15 0.00 -0.55 0.00 0.00 41.25 38.66 1ug1 s ASN 27 CO 0.43 0.03 1.43 0.00 -2.79 0.00 0.00 177.10 176.20 1ug1 n ALA 28 N 4.41 0.36 -0.09 1.71 0.00 -1.26 -4.88 120.51 120.76 1ug1 n ALA 28 Ca -0.20 0.46 -0.14 0.00 0.00 0.00 0.00 53.44 53.57 1ug1 n ALA 28 Cb 0.51 -2.22 -0.07 0.00 0.00 0.00 0.00 19.45 17.67 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 2.66 1.69 -4.13 0.00 0.00 -1.26 -4.94 120.51 114.53 1ug1 n ALA 29 Ca 0.16 -0.71 -0.23 0.00 0.00 0.00 0.00 53.44 52.65 1ug1 n ALA 29 Cb 0.26 0.15 -0.02 0.00 0.00 0.00 0.00 19.45 19.84 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 -3.20 0.94 0.06 0.00 10.64 -1.26 -5.00 117.38 119.56 1ug1 n GLN 30 Ca -0.31 -2.75 0.13 0.00 -1.83 0.00 0.00 57.00 52.24 1ug1 n GLN 30 Cb 0.80 0.49 0.49 0.00 -0.86 0.00 0.00 30.24 31.16 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 -1.60 0.43 0.03 2.61 -0.08 -1.26 -2.42 116.55 114.25 1ug1 n ASP 31 Ca -0.08 0.55 0.11 0.00 -1.51 0.00 0.00 54.79 53.86 1ug1 n ASP 31 Cb 0.49 -0.66 0.04 0.00 2.34 0.00 0.00 41.12 43.33 1ug1 n ASP 31 CO 0.00 0.00 0.00 0.18 0.12 0.00 0.00 177.20 177.50 1ug1 n LEU 32 N -1.91 0.62 -4.94 -2.67 4.77 -1.26 -4.91 117.00 106.70 1ug1 n LEU 32 Ca 0.06 0.03 -0.25 0.00 -0.03 0.00 0.00 56.01 55.82 1ug1 n LEU 32 Cb 0.35 -0.11 0.03 0.00 -2.33 0.00 0.00 43.42 41.37 1ug1 n LEU 32 CO 0.27 0.02 0.44 -1.81 -1.33 0.00 0.00 177.39 174.97 1ug1 s ASP 33 N -4.03 5.56 -0.14 -1.43 1.11 -1.02 -0.12 116.67 116.60 1ug1 s ASP 33 Ca 0.04 0.46 -0.09 0.00 0.18 0.00 0.00 52.55 53.13 1ug1 s ASP 33 Cb 0.14 -1.49 0.05 0.00 1.07 0.00 0.00 42.92 42.69 1ug1 s ASP 33 CO 0.79 -1.00 0.35 0.68 1.18 0.00 0.00 175.17 177.17 1ug1 s VAL 34 N -2.84 -0.02 0.41 -1.27 -7.23 -1.26 -4.78 120.40 103.41 1ug1 s VAL 34 Ca 0.53 0.08 -0.26 0.00 -1.81 0.00 0.00 61.98 60.51 1ug1 s VAL 34 Cb -0.10 -0.52 -0.10 0.00 0.56 0.00 0.00 36.38 36.22 1ug1 s VAL 34 CO 0.42 0.03 1.35 -1.20 -0.31 0.00 0.00 175.10 175.39 1ug1 n SER 35 N 3.81 2.96 -3.96 4.85 7.64 -1.26 -4.43 113.62 123.23 1ug1 n SER 35 Ca -0.20 1.14 -0.09 0.00 1.01 0.00 0.00 58.87 60.73 1ug1 n SER 35 Cb 0.55 -1.54 -0.10 0.00 -1.01 0.00 0.00 64.21 62.11 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 -1.91 1.99 -0.03 -3.43 1.43 -0.47 -4.94 118.68 111.32 1ug1 s LEU 36 Ca 0.59 -0.54 -0.09 0.00 -1.03 0.00 0.00 54.13 53.07 1ug1 s LEU 36 Cb -0.50 0.41 -0.05 0.00 0.03 0.00 0.00 46.19 46.09 1ug1 s LEU 36 CO 0.59 -0.44 0.26 -0.76 0.23 0.00 0.00 176.35 176.24 1ug1 s LEU 37 N -1.93 4.40 0.65 1.79 1.43 -1.26 -1.15 118.68 122.60 1ug1 s LEU 37 Ca -0.08 0.63 0.24 0.00 -1.03 0.00 0.00 54.13 53.89 1ug1 s LEU 37 Cb -0.03 -2.47 1.25 0.00 0.03 0.00 0.00 46.19 44.96 1ug1 s LEU 37 CO -0.03 0.32 1.70 1.05 0.23 0.00 0.00 176.35 179.61 1ug1 h GLU 38 N 4.45 0.00 0.00 1.70 4.11 -1.71 1.32 114.58 124.45 1ug1 h GLU 38 Ca -0.52 0.00 -0.14 0.00 0.07 0.00 0.00 59.36 58.77 1ug1 h GLU 38 Cb 1.21 0.00 -0.03 0.00 0.50 0.00 0.00 28.75 30.44 1ug1 h GLU 38 CO 0.62 0.00 -1.79 0.41 0.07 0.00 0.00 179.01 178.32 1ug1 n GLY 39 N -1.34 -1.12 3.75 1.06 0.00 -1.26 -4.07 105.19 102.21 1ug1 n GLY 39 Ca 0.01 -0.32 -0.42 0.00 0.00 0.00 0.00 46.02 45.30 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 -2.63 3.56 -4.69 1.61 8.00 0.45 -4.80 116.55 118.06 1ug1 n ASP 40 Ca -0.12 1.21 -0.27 0.00 0.71 0.00 0.00 54.79 56.32 1ug1 n ASP 40 Cb 0.79 -1.58 -0.07 0.00 -0.02 0.00 0.00 41.12 40.24 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 -1.57 3.41 0.12 0.64 2.96 -1.26 -2.19 118.68 120.80 1ug1 s LEU 41 Ca 0.55 -0.33 -0.12 0.00 -0.22 0.00 0.00 54.13 54.02 1ug1 s LEU 41 Cb -0.50 -2.07 0.01 0.00 0.50 0.00 0.00 46.19 44.13 1ug1 s LEU 41 CO 0.61 0.09 0.30 0.68 -1.32 0.00 0.00 176.35 176.72 1ug1 s VAL 42 N -1.69 0.10 -0.21 1.68 -7.23 -0.15 -4.75 120.40 108.15 1ug1 s VAL 42 Ca 0.28 -1.01 0.02 0.00 -1.81 0.00 0.00 61.98 59.45 1ug1 s VAL 42 Cb -0.10 -1.41 0.04 0.00 0.56 0.00 0.00 36.38 35.47 1ug1 s VAL 42 CO 0.19 -0.43 -0.13 -0.83 -0.31 0.00 0.00 175.10 173.59 1ug1 s GLY 43 N -2.87 1.41 0.09 2.32 0.00 -1.23 -0.12 107.32 106.94 1ug1 s GLY 43 Ca 0.07 -1.37 -0.36 0.00 0.00 0.00 0.00 44.72 43.07 1ug1 s GLY 43 CO -0.08 0.55 1.06 -0.62 0.00 0.00 0.00 173.10 174.01 1ug1 n VAL 44 N 4.59 0.53 -0.06 1.40 0.31 0.12 -3.52 118.33 121.70 1ug1 n VAL 44 Ca -0.16 -0.13 -0.11 0.00 -0.01 0.00 0.00 64.34 63.93 1ug1 n VAL 44 Cb 0.46 -0.37 -0.04 0.00 -0.91 0.00 0.00 33.84 32.98 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 1.46 1.31 -4.23 2.52 5.41 0.23 -4.94 119.36 121.13 1ug1 n ILE 45 Ca 0.18 0.07 -0.16 0.00 1.00 0.00 0.00 62.75 63.85 1ug1 n ILE 45 Cb 0.17 -2.01 -0.11 0.00 -0.71 0.00 0.00 39.64 36.98 1ug1 n ILE 45 CO 0.00 0.00 0.00 -0.75 0.00 0.00 0.00 176.55 175.80 1ug1 s LYS 46 N -2.55 0.99 -0.27 0.38 2.47 -0.91 -4.99 119.74 114.86 1ug1 s LYS 46 Ca -0.22 -1.30 0.09 0.00 -1.56 0.00 0.00 55.97 52.98 1ug1 s LYS 46 Cb 0.05 -0.70 0.47 0.00 -1.46 0.00 0.00 37.83 36.19 1ug1 s LYS 46 CO 0.31 0.11 1.36 1.63 0.16 0.00 0.00 175.35 178.92 1ug1 n LYS 47 N 0.26 1.98 -3.55 4.03 5.02 -1.26 -2.03 118.16 122.61 1ug1 n LYS 47 Ca -0.14 -3.37 0.00 0.00 -2.02 0.00 0.00 58.31 52.79 1ug1 n LYS 47 Cb 0.59 -1.81 -0.06 0.00 -0.02 0.00 0.00 35.03 33.73 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 -3.31 0.25 0.46 1.97 -0.14 -1.26 -4.71 119.74 112.99 1ug1 s LYS 48 Ca 0.44 0.49 -0.05 0.00 -1.36 0.00 0.00 55.97 55.48 1ug1 s LYS 48 Cb 0.40 0.13 -0.04 0.00 -1.68 0.00 0.00 37.83 36.64 1ug1 s LYS 48 CO -0.03 -0.06 0.75 0.16 -0.76 0.00 0.00 175.35 175.42 1ug1 s ASP 49 N 1.56 6.28 -0.73 2.83 -4.77 -1.26 -4.90 116.67 115.68 1ug1 s ASP 49 Ca -0.07 0.87 -0.06 0.00 -3.30 0.00 0.00 52.55 49.99 1ug1 s ASP 49 Cb -0.04 -2.22 -0.12 0.00 -1.09 0.00 0.00 42.92 39.45 1ug1 s ASP 49 CO -0.14 -0.53 2.63 -0.81 0.70 0.00 0.00 175.17 177.02 1ug1 n PRO 50 N -2.15 2.27 0.17 2.11 -0.04 -1.26 -3.31 135.00 132.80 1ug1 n PRO 50 Ca -0.00 -1.37 0.00 0.00 -0.04 0.00 0.00 63.50 62.09 1ug1 n PRO 50 Cb 0.55 -2.31 0.00 0.00 -0.04 0.00 0.00 33.50 31.70 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 3.41 0.00 0.00 0.54 2.81 -1.26 -5.10 117.12 117.52 1ug1 n MET 51 Ca 0.49 0.00 0.00 0.00 -1.81 0.00 0.00 57.70 56.38 1ug1 n MET 51 Cb 0.38 0.00 0.00 0.00 -0.71 0.00 0.00 33.22 32.89 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 -0.98 0.09 2.75 3.03 0.00 -1.21 -5.13 105.19 103.74 1ug1 n GLY 52 Ca 0.00 -0.23 -0.05 0.00 0.00 0.00 0.00 46.02 45.74 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 0.00 -1.32 0.56 1.61 0.01 -1.26 -4.99 113.70 108.32 1ug1 s SER 53 Ca 0.00 -1.79 0.26 0.00 1.31 0.00 0.00 55.95 55.73 1ug1 s SER 53 Cb 0.00 1.79 1.53 0.00 0.21 0.00 0.00 66.02 69.56 1ug1 s SER 53 CO 0.00 -0.06 2.09 0.06 0.41 0.00 0.00 173.24 175.74 1ug1 h GLN 54 N 5.06 0.00 -0.77 12.44 3.07 -1.94 0.81 115.11 133.77 1ug1 h GLN 54 Ca 0.07 0.00 0.19 0.00 0.09 0.00 0.00 58.65 59.00 1ug1 h GLN 54 Cb 1.10 0.00 -0.04 0.00 0.08 0.00 0.00 27.48 28.62 1ug1 h GLN 54 CO 0.03 0.00 0.53 -0.91 0.09 0.00 0.00 178.83 178.57 1ug1 h ASN 55 N 0.00 0.20 -3.21 0.06 4.21 -1.94 -3.38 115.58 111.53 1ug1 h ASN 55 Ca 0.11 0.02 -0.63 0.00 1.21 0.00 0.00 56.30 57.01 1ug1 h ASN 55 Cb 0.52 -0.02 -0.14 0.00 -1.12 0.00 0.00 38.32 37.56 1ug1 h ASN 55 CO -0.00 0.09 -0.55 -0.60 -1.29 0.00 0.00 177.43 175.08 1ug1 s ARG 56 N -5.21 3.82 0.27 0.81 3.52 0.28 -3.62 118.95 118.81 1ug1 s ARG 56 Ca -0.07 -0.31 0.12 0.00 -0.13 0.00 0.00 55.73 55.34 1ug1 s ARG 56 Cb 0.21 -3.18 -0.05 0.00 -1.56 0.00 0.00 34.95 30.37 1ug1 s ARG 56 CO 0.76 0.39 -0.21 -1.58 -0.81 0.00 0.00 175.30 173.85 1ug1 s TRP 57 N 0.06 2.29 -0.23 5.12 0.51 -0.47 -4.21 118.94 122.01 1ug1 s TRP 57 Ca 0.06 -0.34 -0.09 0.00 -2.12 0.00 0.00 56.10 53.61 1ug1 s TRP 57 Cb -0.12 -1.01 -0.04 0.00 -0.81 0.00 0.00 33.47 31.49 1ug1 s TRP 57 CO 0.01 0.68 0.12 -1.17 -0.51 0.00 0.00 176.95 176.08 1ug1 s LEU 58 N -3.39 3.92 0.24 2.99 2.96 -0.86 -1.61 118.68 122.93 1ug1 s LEU 58 Ca 0.29 0.04 0.06 0.00 -0.22 0.00 0.00 54.13 54.30 1ug1 s LEU 58 Cb -0.05 -2.04 -0.05 0.00 0.50 0.00 0.00 46.19 44.55 1ug1 s LEU 58 CO 0.14 0.07 -0.06 0.27 -1.32 0.00 0.00 176.35 175.46 1ug1 s ILE 59 N 0.99 1.42 -0.09 6.68 -5.25 0.11 0.75 121.20 125.81 1ug1 s ILE 59 Ca 0.06 -2.10 0.02 0.00 -0.99 0.00 0.00 60.65 57.64 1ug1 s ILE 59 Cb -0.14 -2.30 -0.01 0.00 2.95 0.00 0.00 42.46 42.96 1ug1 s ILE 59 CO 0.04 -0.39 -0.17 -0.62 -1.79 0.00 0.00 174.94 172.00 1ug1 s ASP 60 N -3.36 3.72 -0.27 4.36 -1.08 -1.23 -1.24 116.67 117.58 1ug1 s ASP 60 Ca 0.27 -0.36 0.13 0.00 -0.52 0.00 0.00 52.55 52.06 1ug1 s ASP 60 Cb 0.04 -1.26 0.80 0.00 -1.46 0.00 0.00 42.92 41.04 1ug1 s ASP 60 CO 0.09 0.22 1.78 -0.46 0.52 0.00 0.00 175.17 177.32 1ug1 n ASN 61 N 3.13 5.48 -1.26 -0.34 0.23 -1.21 -3.47 115.26 117.83 1ug1 n ASN 61 Ca -0.18 -3.04 -0.11 0.00 -0.53 0.00 0.00 54.58 50.72 1ug1 n ASN 61 Cb 0.52 -0.71 -0.01 0.00 -2.08 0.00 0.00 39.78 37.50 1ug1 n ASN 61 CO 0.00 0.00 0.00 0.61 -0.93 0.00 0.00 177.26 176.94 1ug1 n GLY 62 N 0.37 0.06 1.78 4.83 0.00 -1.26 -4.76 105.19 106.21 1ug1 n GLY 62 Ca 0.32 -0.42 0.00 0.00 0.00 0.00 0.00 46.02 45.93 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 -3.85 0.00 -2.35 1.61 0.31 -1.26 -4.99 118.33 107.80 1ug1 n VAL 63 Ca -0.13 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.20 1ug1 n VAL 63 Cb 0.58 -0.26 0.00 0.00 -0.91 0.00 0.00 33.84 33.25 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 -2.39 0.00 -4.27 2.52 5.66 -1.26 -5.15 114.28 109.39 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 1.08 3.19 0.08 1.09 1.02 -1.26 -3.36 119.74 121.58 1ug1 s LYS 65 Ca 0.00 -0.74 0.07 0.00 0.02 0.00 0.00 55.97 55.31 1ug1 s LYS 65 Cb 0.00 -2.70 -0.03 0.00 -0.52 0.00 0.00 37.83 34.58 1ug1 s LYS 65 CO 0.00 -0.10 -0.18 0.20 -0.92 0.00 0.00 175.35 174.35 1ug1 s GLY 66 N 1.11 1.05 -0.21 -3.33 0.00 -0.37 -4.85 107.32 100.72 1ug1 s GLY 66 Ca 0.00 -1.11 -0.06 0.00 0.00 0.00 0.00 44.72 43.56 1ug1 s GLY 66 CO -0.05 -1.11 0.02 -1.36 0.00 0.00 0.00 173.10 170.61 1ug1 s PHE 67 N -1.15 3.08 0.09 1.90 0.40 0.83 -0.71 117.98 122.40 1ug1 s PHE 67 Ca 0.03 -0.37 -0.01 0.00 -0.60 0.00 0.00 56.93 55.98 1ug1 s PHE 67 Cb -0.10 -2.12 -0.04 0.00 0.51 0.00 0.00 43.02 41.27 1ug1 s PHE 67 CO 0.03 -0.21 -0.00 0.14 0.70 0.00 0.00 175.22 175.87 1ug1 s VAL 68 N 1.05 0.24 -0.11 -0.44 -7.23 -0.63 -4.29 120.40 108.99 1ug1 s VAL 68 Ca 0.03 -1.86 -0.23 0.00 -1.81 0.00 0.00 61.98 58.10 1ug1 s VAL 68 Cb -0.14 -1.73 -0.03 0.00 0.56 0.00 0.00 36.38 35.04 1ug1 s VAL 68 CO 0.02 -0.79 0.71 -0.31 -0.31 0.00 0.00 175.10 174.42 1ug1 s TYR 69 N -3.92 3.50 0.57 2.82 2.02 -1.26 -1.36 117.35 119.71 1ug1 s TYR 69 Ca 0.14 1.19 0.48 0.00 -0.37 0.00 0.00 57.07 58.50 1ug1 s TYR 69 Cb 0.08 -2.85 1.65 0.00 -0.40 0.00 0.00 41.96 40.44 1ug1 s TYR 69 CO -0.05 -0.03 1.54 0.66 -1.57 0.00 0.00 175.55 176.10 1ug1 h SER 70 N 7.02 0.00 -0.33 2.29 4.64 -1.89 1.46 113.55 126.73 1ug1 h SER 70 Ca -0.37 0.00 0.04 0.00 -0.47 0.00 0.00 61.79 61.00 1ug1 h SER 70 Cb 1.17 0.00 -0.04 0.00 -0.31 0.00 0.00 62.40 63.22 1ug1 h SER 70 CO 0.78 0.00 0.09 0.28 -0.87 0.00 0.00 176.83 177.10 1ug1 h SER 71 N 0.00 0.06 0.26 4.97 0.02 -1.90 0.21 113.55 117.17 1ug1 h SER 71 Ca 0.89 0.05 0.00 0.00 -0.84 0.00 0.00 61.79 61.89 1ug1 h SER 71 Cb 3.71 0.05 0.00 0.00 0.14 0.00 0.00 62.40 66.30 1ug1 h SER 71 CO -0.01 0.07 0.00 0.49 -1.14 0.00 0.00 176.83 176.24 1ug1 n PHE 72 N -5.06 0.00 -4.44 3.45 3.72 0.50 -4.71 117.46 110.92 1ug1 n PHE 72 Ca 0.01 0.00 -0.25 0.00 -0.05 0.00 0.00 57.45 57.16 1ug1 n PHE 72 Cb 0.14 -0.23 -0.09 0.00 -0.94 0.00 0.00 39.48 38.35 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 -2.46 2.86 0.01 4.37 1.43 0.74 -1.15 118.68 124.48 1ug1 s LEU 73 Ca 0.19 -1.09 0.00 0.00 -1.03 0.00 0.00 54.13 52.20 1ug1 s LEU 73 Cb 0.12 -1.18 -0.01 0.00 0.03 0.00 0.00 46.19 45.14 1ug1 s LEU 73 CO 0.25 -0.21 -0.02 -1.59 0.23 0.00 0.00 176.35 175.01 1ug1 s LYS 74 N -3.66 0.22 -0.67 1.70 0.00 0.18 -4.72 119.74 112.79 1ug1 s LYS 74 Ca 0.34 -0.38 -0.27 0.00 0.00 0.00 0.00 55.97 55.66 1ug1 s LYS 74 Cb 0.01 0.02 0.01 0.00 0.00 0.00 0.00 37.83 37.86 1ug1 s LYS 74 CO 0.18 -0.02 1.56 -1.25 0.00 0.00 0.00 175.35 175.82 1ug1 s PRO 75 N -0.87 2.94 1.43 1.78 0.04 -1.26 -0.84 135.00 138.22 1ug1 s PRO 75 Ca -0.09 0.20 -0.23 0.00 0.04 0.00 0.00 61.00 60.92 1ug1 s PRO 75 Cb -0.06 -4.27 0.36 0.00 0.04 0.00 0.00 34.50 30.57 1ug1 s PRO 75 CO -0.01 -2.41 0.83 0.98 0.04 0.00 0.00 177.00 176.44 1ug1 n TYR 76 N 10.95 -3.59 -3.02 0.56 9.36 -0.41 -4.96 117.16 126.05 1ug1 n TYR 76 Ca 0.12 -0.72 0.03 0.00 3.32 0.00 0.00 57.90 60.64 1ug1 n TYR 76 Cb 0.50 -1.36 -0.00 0.00 -0.63 0.00 0.00 39.34 37.86 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 -2.96 -0.85 0.00 2.98 3.84 -1.26 -4.95 114.94 111.74 1ug1 s ASN 77 Ca 0.64 -0.24 0.20 0.00 0.21 0.00 0.00 52.86 53.67 1ug1 s ASN 77 Cb -0.12 1.23 1.20 0.00 -0.55 0.00 0.00 41.25 43.01 1ug1 s ASN 77 CO 0.55 -0.12 1.63 -0.81 -2.79 0.00 0.00 177.10 175.56 1ug1 n PRO 78 N 4.42 0.75 0.00 0.43 -0.04 -1.26 -4.90 135.00 134.40 1ug1 n PRO 78 Ca 0.08 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.54 1ug1 n PRO 78 Cb 0.59 -1.42 0.00 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 -0.92 0.00 -2.44 0.54 0.63 -1.26 -4.40 116.66 108.82 1ug1 n ARG 79 Ca 0.15 0.00 -0.42 0.00 -0.92 0.00 0.00 57.85 56.66 1ug1 n ARG 79 Cb 0.07 0.00 -0.02 0.00 0.45 0.00 0.00 32.46 32.95 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 0.00 3.41 0.00 -0.14 3.52 -1.26 -4.84 118.95 119.63 1ug1 s ARG 80 Ca 0.00 0.48 0.00 0.00 -0.13 0.00 0.00 55.73 56.08 1ug1 s ARG 80 Cb 0.00 -4.07 0.00 0.00 -1.56 0.00 0.00 34.95 29.32 1ug1 s ARG 80 CO 0.00 -1.80 0.00 0.45 -0.81 0.00 0.00 175.30 173.14 1ug1 n SER 81 N 9.12 0.00 -4.45 -2.12 2.88 -1.26 -5.14 113.62 112.65 1ug1 n SER 81 Ca 0.12 0.00 -0.36 0.00 -1.33 0.00 0.00 58.87 57.30 1ug1 n SER 81 Cb 0.49 0.00 -0.12 0.00 -0.75 0.00 0.00 64.21 63.82 1ug1 n SER 81 CO 0.00 0.00 0.00 -1.38 -1.23 0.00 0.00 175.04 172.43 1ug1 s HIS 82 N 0.00 3.08 -0.38 0.66 -3.43 -1.26 -4.96 115.29 108.99 1ug1 s HIS 82 Ca 0.00 -0.43 -0.02 0.00 -0.80 0.00 0.00 55.06 53.81 1ug1 s HIS 82 Cb 0.00 -2.20 0.23 0.00 -1.43 0.00 0.00 32.58 29.18 1ug1 s HIS 82 CO 0.00 -0.33 1.06 -1.13 -2.00 0.00 0.00 174.74 172.34 1ug1 n SER 83 N 4.76 -1.91 -3.64 7.38 3.41 -1.26 -5.15 113.62 117.21 1ug1 n SER 83 Ca -0.16 -1.81 -0.04 0.00 -0.26 0.00 0.00 58.87 56.59 1ug1 n SER 83 Cb 0.51 1.03 -0.06 0.00 -0.26 0.00 0.00 64.21 65.44 1ug1 n SER 83 CO 0.00 0.00 0.00 -0.62 -0.16 0.00 0.00 175.04 174.26 1ug1 s ASP 84 N 0.24 -0.13 0.31 4.04 2.15 -1.26 -4.79 116.67 117.24 1ug1 s ASP 84 Ca 0.26 0.20 0.05 0.00 0.43 0.00 0.00 52.55 53.50 1ug1 s ASP 84 Cb 0.14 0.19 -0.02 0.00 -0.30 0.00 0.00 42.92 42.94 1ug1 s ASP 84 CO -0.11 -0.08 0.45 0.00 -0.17 0.00 0.00 175.17 175.26 1ug1 s ALA 85 N -0.49 4.05 -0.31 3.66 0.00 -1.26 -5.10 121.76 122.32 1ug1 s ALA 85 Ca 0.06 -1.31 -0.03 0.00 0.00 0.00 0.00 51.96 50.69 1ug1 s ALA 85 Cb -0.03 -1.77 0.11 0.00 0.00 0.00 0.00 23.12 21.44 1ug1 s ALA 85 CO -0.09 0.03 0.15 0.45 0.00 0.00 0.00 175.76 176.30 1ug1 s SER 86 N -4.10 3.41 -0.22 0.00 0.15 -1.26 -5.10 113.70 106.58 1ug1 s SER 86 Ca 0.41 -1.53 0.02 0.00 0.70 0.00 0.00 55.95 55.55 1ug1 s SER 86 Cb -0.09 -0.38 0.04 0.00 -1.71 0.00 0.00 66.02 63.88 1ug1 s SER 86 CO 0.31 -0.41 -0.15 -0.44 1.20 0.00 0.00 173.24 173.76 1ug1 s SER 87 N 1.82 3.83 0.45 5.45 0.01 -1.26 -5.12 113.70 118.88 1ug1 s SER 87 Ca 0.11 -1.06 0.08 0.00 1.31 0.00 0.00 55.95 56.40 1ug1 s SER 87 Cb -0.18 -1.49 0.01 0.00 0.21 0.00 0.00 66.02 64.57 1ug1 s SER 87 CO -0.27 -0.11 0.51 -0.83 0.41 0.00 0.00 173.24 172.95 1ug1 s GLY 88 N 1.20 2.02 1.01 3.44 0.00 -1.26 -5.12 107.32 108.62 1ug1 s GLY 88 Ca -0.03 -1.79 -0.15 0.00 0.00 0.00 0.00 44.72 42.75 1ug1 s GLY 88 CO -0.08 -1.63 1.19 2.56 0.00 0.00 0.00 173.10 175.13 1ug1 s PRO 89 N -4.30 0.30 0.18 2.90 0.04 -1.26 -5.04 135.00 127.81 1ug1 s PRO 89 Ca 0.52 -0.03 0.00 0.00 0.04 0.00 0.00 61.00 61.53 1ug1 s PRO 89 Cb -0.06 -1.77 0.00 0.00 0.04 0.00 0.00 34.50 32.71 1ug1 s PRO 89 CO 0.31 -2.70 0.00 0.45 0.04 0.00 0.00 177.00 175.09 1ug1 n SER 90 N -4.06 0.34 -4.34 6.66 2.88 -1.26 -5.12 113.62 108.72 1ug1 n SER 90 Ca 0.11 0.29 -0.18 0.00 -1.33 0.00 0.00 58.87 57.76 1ug1 n SER 90 Cb 0.59 0.07 -0.10 0.00 -0.75 0.00 0.00 64.21 64.02 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 -5.38 2.41 0.00 -3.46 0.15 -1.26 -5.38 113.70 100.78 1ug1 s SER 91 Ca 0.00 -1.06 0.23 0.00 0.70 0.00 0.00 55.95 55.82 1ug1 s SER 91 Cb 0.00 -0.11 0.18 0.00 -1.71 0.00 0.00 66.02 64.38 1ug1 s SER 91 CO 0.00 -0.25 1.23 0.61 1.20 0.00 0.00 173.24 176.04