#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 -0.60 -0.13 1.61 0.01 -1.26 -5.09 113.70 108.25 1ug1 s SER 2 Ca 0.00 0.29 -0.10 0.00 1.31 0.00 0.00 55.95 57.46 1ug1 s SER 2 Cb 0.00 0.57 -0.03 0.00 0.21 0.00 0.00 66.02 66.77 1ug1 s SER 2 CO 0.00 -0.81 -0.19 -1.20 0.41 0.00 0.00 173.24 171.44 1ug1 n SER 3 N 0.18 1.57 0.27 2.44 7.64 -1.26 -3.81 113.62 120.65 1ug1 n SER 3 Ca -0.18 0.49 -0.17 0.00 1.01 0.00 0.00 58.87 60.03 1ug1 n SER 3 Cb 0.62 -0.78 -0.09 0.00 -1.01 0.00 0.00 64.21 62.95 1ug1 n SER 3 CO 0.00 0.00 0.00 1.23 -3.01 0.00 0.00 175.04 173.26 1ug1 h GLY 4 N -0.85 -1.02 -0.39 0.23 0.00 -1.98 -1.16 103.07 97.89 1ug1 h GLY 4 Ca 0.00 0.48 0.04 0.00 0.00 0.00 0.00 47.33 47.85 1ug1 h GLY 4 CO 0.00 -0.34 -0.45 1.76 0.00 0.00 0.00 176.54 177.51 1ug1 h SER 5 N -0.88 -1.52 -0.90 0.19 0.02 -1.99 0.27 113.55 108.73 1ug1 h SER 5 Ca -0.05 0.20 0.25 0.00 -0.84 0.00 0.00 61.79 61.36 1ug1 h SER 5 Cb 0.77 0.63 -0.14 0.00 0.14 0.00 0.00 62.40 63.80 1ug1 h SER 5 CO -0.04 -0.30 0.31 0.77 -1.14 0.00 0.00 176.83 176.42 1ug1 h SER 6 N -0.27 0.12 -0.37 3.07 4.64 -1.63 1.17 113.55 120.28 1ug1 h SER 6 Ca 0.07 0.19 0.11 0.00 -0.47 0.00 0.00 61.79 61.69 1ug1 h SER 6 Cb 0.45 0.23 -0.01 0.00 -0.31 0.00 0.00 62.40 62.76 1ug1 h SER 6 CO -0.51 -0.14 0.71 1.23 -0.87 0.00 0.00 176.83 177.25 1ug1 h GLY 7 N 0.25 0.00 1.01 -0.77 0.00 0.83 1.36 103.07 105.75 1ug1 h GLY 7 Ca 0.58 0.00 -0.35 0.00 0.00 0.00 0.00 47.33 47.56 1ug1 h GLY 7 CO -0.63 0.00 -1.68 0.00 0.00 0.00 0.00 176.54 174.23 1ug1 h ALA 8 N 0.93 0.06 -0.11 3.60 0.00 0.16 -3.31 119.26 120.58 1ug1 h ALA 8 Ca 0.17 -1.06 -0.09 0.00 0.00 0.00 0.00 54.91 53.94 1ug1 h ALA 8 Cb 1.59 0.38 0.00 0.00 0.00 0.00 0.00 17.79 19.76 1ug1 h ALA 8 CO -0.00 0.92 -0.26 0.77 0.00 0.00 0.00 179.25 180.68 1ug1 h SER 9 N 0.11 0.43 -1.26 0.00 0.02 0.15 -3.00 113.55 110.00 1ug1 h SER 9 Ca -0.32 -0.57 0.37 0.00 -0.84 0.00 0.00 61.79 60.43 1ug1 h SER 9 Cb 2.12 -0.12 -0.09 0.00 0.14 0.00 0.00 62.40 64.44 1ug1 h SER 9 CO 0.21 0.93 0.85 -0.07 -1.14 0.00 0.00 176.83 177.60 1ug1 h LEU 10 N -0.05 0.22 -0.71 5.07 4.07 0.24 2.16 115.31 126.32 1ug1 h LEU 10 Ca -0.00 0.07 -0.05 0.00 0.08 0.00 0.00 57.88 57.98 1ug1 h LEU 10 Cb 0.87 0.05 -0.03 0.00 1.08 0.00 0.00 40.66 42.62 1ug1 h LEU 10 CO 0.06 -0.03 0.24 -0.07 -1.08 0.00 0.00 178.44 177.56 1ug1 h LEU 11 N 0.15 1.01 0.00 1.67 3.38 -1.61 0.58 115.31 120.50 1ug1 h LEU 11 Ca 0.70 -0.20 -0.07 0.00 0.09 0.00 0.00 57.88 58.40 1ug1 h LEU 11 Cb 2.28 -0.26 -0.01 0.00 0.09 0.00 0.00 40.66 42.75 1ug1 h LEU 11 CO -0.24 0.94 -0.39 0.00 0.09 0.00 0.00 178.44 178.84 1ug1 h ALA 12 N 1.11 0.08 0.12 1.53 0.00 0.26 -3.38 119.26 118.99 1ug1 h ALA 12 Ca 0.23 -0.71 0.02 0.00 0.00 0.00 0.00 54.91 54.45 1ug1 h ALA 12 Cb 0.27 0.23 -0.04 0.00 0.00 0.00 0.00 17.79 18.25 1ug1 h ALA 12 CO -0.01 0.22 -0.35 0.00 0.00 0.00 0.00 179.25 179.11 1ug1 h ARG 13 N -1.00 -0.55 -6.17 0.00 3.08 0.26 -3.43 114.38 106.57 1ug1 h ARG 13 Ca -0.11 0.04 -0.59 0.00 0.07 0.00 0.00 59.98 59.39 1ug1 h ARG 13 Cb 1.07 0.13 -0.07 0.00 0.08 0.00 0.00 29.97 31.17 1ug1 h ARG 13 CO -0.06 -0.37 -0.57 0.71 -1.07 0.00 0.00 179.97 178.61 1ug1 s TYR 14 N -5.99 3.20 0.94 3.04 1.51 0.20 -5.04 117.35 115.21 1ug1 s TYR 14 Ca -0.16 0.03 -0.13 0.00 -1.01 0.00 0.00 57.07 55.80 1ug1 s TYR 14 Cb 0.08 -1.56 0.15 0.00 -0.11 0.00 0.00 41.96 40.52 1ug1 s TYR 14 CO 0.64 0.52 1.15 -1.25 -1.11 0.00 0.00 175.55 175.50 1ug1 s PRO 15 N -2.89 0.94 0.33 -1.71 0.04 -1.26 -4.23 135.00 126.22 1ug1 s PRO 15 Ca 0.31 0.21 0.17 0.00 0.04 0.00 0.00 61.00 61.73 1ug1 s PRO 15 Cb -0.11 -1.82 0.44 0.00 0.04 0.00 0.00 34.50 33.05 1ug1 s PRO 15 CO 0.24 -2.32 1.62 -1.00 0.04 0.00 0.00 177.00 175.58 1ug1 h PRO 16 N -1.58 0.00 0.00 0.56 0.13 -1.93 -1.19 132.00 127.99 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 1.32 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.45 1ug1 h PRO 16 CO 0.58 0.45 0.00 -0.85 -0.23 0.00 0.00 178.00 177.95 1ug1 n GLU 17 N -3.43 0.58 0.00 0.86 0.28 -1.26 -2.63 120.64 115.04 1ug1 n GLU 17 Ca 0.00 0.02 0.00 0.00 -0.16 0.00 0.00 57.16 57.02 1ug1 n GLU 17 Cb 0.60 -1.50 0.00 0.00 1.43 0.00 0.00 31.44 31.97 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 0.74 -2.93 3.44 5.02 -1.03 -5.00 118.16 117.22 1ug1 n LYS 18 Ca 0.16 -0.74 -0.43 0.00 -2.02 0.00 0.00 58.31 55.29 1ug1 n LYS 18 Cb 0.18 -0.78 -0.05 0.00 -0.02 0.00 0.00 35.03 34.35 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 -0.33 4.18 0.01 -0.35 1.43 -0.48 0.97 118.68 124.11 1ug1 s LEU 19 Ca 0.00 0.03 0.04 0.00 -1.03 0.00 0.00 54.13 53.17 1ug1 s LEU 19 Cb 0.00 -3.02 -0.01 0.00 0.03 0.00 0.00 46.19 43.19 1ug1 s LEU 19 CO 0.00 -0.90 -0.11 -0.36 0.23 0.00 0.00 176.35 175.20 1ug1 s PHE 20 N 3.34 1.01 0.41 0.29 0.40 0.25 -0.38 117.98 123.30 1ug1 s PHE 20 Ca 0.32 -0.25 0.08 0.00 -0.60 0.00 0.00 56.93 56.47 1ug1 s PHE 20 Cb -0.12 -0.63 -0.02 0.00 0.51 0.00 0.00 43.02 42.76 1ug1 s PHE 20 CO 0.22 -0.00 0.39 -1.14 0.70 0.00 0.00 175.22 175.39 1ug1 s GLN 21 N -0.61 2.58 -0.49 0.44 0.74 0.29 -0.72 119.66 121.90 1ug1 s GLN 21 Ca 0.02 -1.49 -0.26 0.00 0.05 0.00 0.00 55.36 53.69 1ug1 s GLN 21 Cb -0.06 -2.42 0.03 0.00 1.10 0.00 0.00 33.01 31.66 1ug1 s GLN 21 CO 0.00 -0.18 0.99 0.00 -0.55 0.00 0.00 175.29 175.56 1ug1 s ALA 22 N -2.45 3.18 0.26 1.58 0.00 -0.89 0.10 121.76 123.55 1ug1 s ALA 22 Ca 0.48 -0.82 -0.03 0.00 0.00 0.00 0.00 51.96 51.59 1ug1 s ALA 22 Cb -0.04 -3.74 0.52 0.00 0.00 0.00 0.00 23.12 19.86 1ug1 s ALA 22 CO 0.28 -2.21 1.67 0.93 0.00 0.00 0.00 175.76 176.43 1ug1 h GLU 23 N 9.19 0.24 -4.16 0.00 4.39 0.53 -3.37 114.58 121.40 1ug1 h GLU 23 Ca -0.24 -0.01 -0.20 0.00 0.34 0.00 0.00 59.36 59.24 1ug1 h GLU 23 Cb 1.07 -0.05 -0.11 0.00 -0.10 0.00 0.00 28.75 29.56 1ug1 h GLU 23 CO 1.07 0.16 -0.32 -0.98 -1.16 0.00 0.00 179.01 177.78 1ug1 s ARG 24 N -6.02 1.56 -0.72 2.33 1.70 -1.25 -4.86 118.95 111.69 1ug1 s ARG 24 Ca -0.13 -1.56 -0.26 0.00 -0.47 0.00 0.00 55.73 53.31 1ug1 s ARG 24 Cb 0.23 0.39 -0.11 0.00 -0.57 0.00 0.00 34.95 34.89 1ug1 s ARG 24 CO 0.76 -0.61 2.34 -0.80 -1.08 0.00 0.00 175.30 175.91 1ug1 s ASN 25 N -3.15 4.20 0.29 -2.89 0.02 -1.26 -3.69 114.94 108.47 1ug1 s ASN 25 Ca 0.31 0.25 -0.29 0.00 -1.02 0.00 0.00 52.86 52.11 1ug1 s ASN 25 Cb 0.02 -2.54 -0.09 0.00 0.02 0.00 0.00 41.25 38.66 1ug1 s ASN 25 CO 0.14 -3.46 1.02 0.12 0.02 0.00 0.00 177.10 174.95 1ug1 s PHE 26 N 13.45 3.69 -0.12 2.20 2.19 -0.50 -4.92 117.98 133.96 1ug1 s PHE 26 Ca 0.90 1.78 0.02 0.00 0.33 0.00 0.00 56.93 59.96 1ug1 s PHE 26 Cb -0.13 -3.12 -0.00 0.00 -1.31 0.00 0.00 43.02 38.45 1ug1 s PHE 26 CO 0.12 -0.14 -0.19 1.21 1.83 0.00 0.00 175.22 178.05 1ug1 s ASN 27 N -1.14 3.45 0.07 6.13 3.84 -1.26 -1.66 114.94 124.37 1ug1 s ASN 27 Ca 0.46 -0.49 -0.36 0.00 0.21 0.00 0.00 52.86 52.68 1ug1 s ASN 27 Cb -0.27 -1.50 -0.15 0.00 -0.55 0.00 0.00 41.25 38.77 1ug1 s ASN 27 CO 0.35 0.14 1.48 0.00 -2.79 0.00 0.00 177.10 176.27 1ug1 n ALA 28 N 3.71 -0.02 -0.09 1.71 0.00 -1.26 -4.87 120.51 119.69 1ug1 n ALA 28 Ca -0.19 0.47 -0.17 0.00 0.00 0.00 0.00 53.44 53.55 1ug1 n ALA 28 Cb 0.52 -2.20 -0.07 0.00 0.00 0.00 0.00 19.45 17.70 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 3.27 1.79 -3.81 0.00 0.00 -1.26 -4.95 120.51 115.54 1ug1 n ALA 29 Ca 0.19 -0.71 -0.16 0.00 0.00 0.00 0.00 53.44 52.76 1ug1 n ALA 29 Cb 0.22 0.22 -0.01 0.00 0.00 0.00 0.00 19.45 19.89 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 -3.56 1.10 0.15 0.00 10.64 -1.26 -4.98 117.38 119.46 1ug1 n GLN 30 Ca -0.34 -1.86 0.13 0.00 -1.83 0.00 0.00 57.00 53.11 1ug1 n GLN 30 Cb 0.77 0.25 0.39 0.00 -0.86 0.00 0.00 30.24 30.79 1ug1 n GLN 30 CO 0.00 0.00 0.00 0.22 -1.83 0.00 0.00 177.06 175.45 1ug1 h ASP 31 N 0.40 0.00 0.35 2.61 3.58 -2.00 -2.62 116.42 118.74 1ug1 h ASP 31 Ca -0.19 0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.26 1ug1 h ASP 31 Cb 0.68 0.00 0.00 0.00 1.72 0.00 0.00 39.33 41.73 1ug1 h ASP 31 CO 0.30 0.00 -0.61 0.18 -2.88 0.00 0.00 179.24 176.23 1ug1 n LEU 32 N -2.50 0.69 -4.91 2.28 4.77 -1.26 -4.89 117.00 111.19 1ug1 n LEU 32 Ca 0.04 -0.16 -0.29 0.00 -0.03 0.00 0.00 56.01 55.57 1ug1 n LEU 32 Cb 0.41 -0.17 -0.04 0.00 -2.33 0.00 0.00 43.42 41.29 1ug1 n LEU 32 CO 0.29 0.17 0.07 -1.81 -1.33 0.00 0.00 177.39 174.78 1ug1 s ASP 33 N -2.96 6.45 -0.02 -1.43 1.11 -0.99 0.19 116.67 119.02 1ug1 s ASP 33 Ca 0.11 0.56 -0.01 0.00 0.18 0.00 0.00 52.55 53.40 1ug1 s ASP 33 Cb 0.17 -2.08 0.02 0.00 1.07 0.00 0.00 42.92 42.10 1ug1 s ASP 33 CO 0.73 -0.04 0.04 0.68 1.18 0.00 0.00 175.17 177.76 1ug1 s VAL 34 N -1.83 -0.03 0.22 -1.27 -7.23 -1.26 -4.70 120.40 104.30 1ug1 s VAL 34 Ca 0.41 0.10 -0.31 0.00 -1.81 0.00 0.00 61.98 60.37 1ug1 s VAL 34 Cb -0.11 -0.08 -0.15 0.00 0.56 0.00 0.00 36.38 36.60 1ug1 s VAL 34 CO 0.27 0.04 1.22 -1.54 -0.31 0.00 0.00 175.10 174.78 1ug1 n SER 35 N 3.62 1.83 -4.04 4.85 3.41 -1.26 -4.47 113.62 117.57 1ug1 n SER 35 Ca -0.20 1.15 -0.12 0.00 -0.26 0.00 0.00 58.87 59.45 1ug1 n SER 35 Cb 0.55 -1.31 -0.11 0.00 -0.26 0.00 0.00 64.21 63.08 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 0.39 2.25 -0.11 1.04 1.43 -0.66 -4.94 118.68 118.07 1ug1 s LEU 36 Ca 0.68 -0.54 -0.09 0.00 -1.03 0.00 0.00 54.13 53.15 1ug1 s LEU 36 Cb -0.75 -0.07 -0.04 0.00 0.03 0.00 0.00 46.19 45.35 1ug1 s LEU 36 CO 0.53 -0.24 0.20 -0.76 0.23 0.00 0.00 176.35 176.31 1ug1 s LEU 37 N -1.55 4.37 0.64 1.79 2.01 -1.26 -1.41 118.68 123.26 1ug1 s LEU 37 Ca -0.12 0.53 0.21 0.00 0.01 0.00 0.00 54.13 54.76 1ug1 s LEU 37 Cb -0.10 -2.19 1.03 0.00 0.01 0.00 0.00 46.19 44.93 1ug1 s LEU 37 CO -0.00 0.34 1.56 1.05 1.01 0.00 0.00 176.35 180.31 1ug1 h GLU 38 N 5.28 0.00 0.00 1.70 4.11 -1.72 1.67 114.58 125.63 1ug1 h GLU 38 Ca -0.51 0.00 -0.22 0.00 0.07 0.00 0.00 59.36 58.69 1ug1 h GLU 38 Cb 1.21 0.00 -0.04 0.00 0.50 0.00 0.00 28.75 30.42 1ug1 h GLU 38 CO 0.62 0.00 -1.94 0.41 0.07 0.00 0.00 179.01 178.17 1ug1 n GLY 39 N -1.43 -1.06 3.65 1.06 0.00 -1.26 -3.91 105.19 102.24 1ug1 n GLY 39 Ca 0.04 -0.28 -0.44 0.00 0.00 0.00 0.00 46.02 45.34 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 -2.72 2.12 -4.76 1.61 9.92 0.57 -4.76 116.55 118.53 1ug1 n ASP 40 Ca -0.18 1.18 -0.28 0.00 -0.53 0.00 0.00 54.79 54.98 1ug1 n ASP 40 Cb 0.93 -1.39 -0.06 0.00 -0.64 0.00 0.00 41.12 39.96 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 -0.21 3.68 0.12 0.64 1.98 -1.26 -2.09 118.68 121.55 1ug1 s LEU 41 Ca 0.59 -0.15 -0.12 0.00 -2.89 0.00 0.00 54.13 51.57 1ug1 s LEU 41 Cb -0.65 -2.33 0.01 0.00 0.66 0.00 0.00 46.19 43.88 1ug1 s LEU 41 CO 0.59 0.11 0.31 0.68 -1.89 0.00 0.00 176.35 176.15 1ug1 s VAL 42 N -1.59 0.09 -0.31 1.68 -7.23 0.10 -4.73 120.40 108.42 1ug1 s VAL 42 Ca 0.29 -0.98 0.03 0.00 -1.81 0.00 0.00 61.98 59.51 1ug1 s VAL 42 Cb -0.11 -1.40 0.09 0.00 0.56 0.00 0.00 36.38 35.52 1ug1 s VAL 42 CO 0.22 -0.43 0.01 -0.83 -0.31 0.00 0.00 175.10 173.76 1ug1 s GLY 43 N -2.86 1.70 0.05 2.32 0.00 -1.24 -0.58 107.32 106.71 1ug1 s GLY 43 Ca 0.07 -2.13 -0.33 0.00 0.00 0.00 0.00 44.72 42.33 1ug1 s GLY 43 CO -0.09 0.93 0.82 -0.62 0.00 0.00 0.00 173.10 174.15 1ug1 n VAL 44 N 4.41 0.49 0.00 1.40 0.31 0.27 -3.96 118.33 121.25 1ug1 n VAL 44 Ca -0.03 -0.12 -0.04 0.00 -0.01 0.00 0.00 64.34 64.14 1ug1 n VAL 44 Cb 0.42 0.00 -0.01 0.00 -0.91 0.00 0.00 33.84 33.34 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 0.97 0.97 -4.59 2.52 5.41 0.26 -4.88 119.36 120.03 1ug1 n ILE 45 Ca 0.17 0.20 -0.29 0.00 1.00 0.00 0.00 62.75 63.83 1ug1 n ILE 45 Cb 0.11 -1.70 -0.14 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 -2.17 1.54 -0.18 0.38 1.02 -0.87 -4.98 119.74 114.47 1ug1 s LYS 46 Ca -0.07 -1.24 0.16 0.00 0.02 0.00 0.00 55.97 54.83 1ug1 s LYS 46 Cb 0.02 -1.90 0.66 0.00 -0.52 0.00 0.00 37.83 36.09 1ug1 s LYS 46 CO 0.10 0.47 1.58 1.63 -0.92 0.00 0.00 175.35 178.20 1ug1 n LYS 47 N 1.27 3.84 -3.83 1.68 5.02 -1.26 -0.40 118.16 124.47 1ug1 n LYS 47 Ca -0.18 -2.94 -0.07 0.00 -2.02 0.00 0.00 58.31 53.11 1ug1 n LYS 47 Cb 0.53 -1.99 0.03 0.00 -0.02 0.00 0.00 35.03 33.57 1ug1 n LYS 47 CO 0.00 0.00 0.00 -1.59 -0.52 0.00 0.00 177.40 175.29 1ug1 s LYS 48 N -2.56 1.96 0.36 1.97 -2.85 -1.23 -4.41 119.74 112.97 1ug1 s LYS 48 Ca 0.47 -1.27 0.09 0.00 -1.00 0.00 0.00 55.97 54.26 1ug1 s LYS 48 Cb 0.36 0.54 -0.07 0.00 -2.06 0.00 0.00 37.83 36.60 1ug1 s LYS 48 CO 0.14 -0.92 -0.05 0.16 0.10 0.00 0.00 175.35 174.79 1ug1 s ASP 49 N -3.21 3.85 -1.21 0.03 -4.77 -1.18 -4.41 116.67 105.77 1ug1 s ASP 49 Ca 0.18 -1.20 -0.09 0.00 -3.30 0.00 0.00 52.55 48.14 1ug1 s ASP 49 Cb -0.04 -0.39 -0.07 0.00 -1.09 0.00 0.00 42.92 41.33 1ug1 s ASP 49 CO 0.10 -0.27 2.43 -0.81 0.70 0.00 0.00 175.17 177.31 1ug1 n PRO 50 N -0.87 2.70 0.00 2.11 -0.04 -1.26 -2.96 135.00 134.69 1ug1 n PRO 50 Ca -0.05 -1.83 0.00 0.00 -0.04 0.00 0.00 63.50 61.58 1ug1 n PRO 50 Cb 0.64 -2.66 0.00 0.00 -0.04 0.00 0.00 33.50 31.44 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 4.26 0.00 0.00 0.54 2.81 -1.26 -5.07 117.12 118.40 1ug1 n MET 51 Ca 0.58 0.00 0.00 0.00 -1.81 0.00 0.00 57.70 56.47 1ug1 n MET 51 Cb 0.20 0.00 0.00 0.00 -0.71 0.00 0.00 33.22 32.71 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 -1.18 -0.02 2.53 3.03 0.00 -1.15 -5.13 105.19 103.26 1ug1 n GLY 52 Ca 0.00 -0.31 -0.27 0.00 0.00 0.00 0.00 46.02 45.44 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 2.66 0.49 1.61 0.01 -1.26 -4.96 113.70 112.24 1ug1 s SER 53 Ca 0.00 -1.97 0.28 0.00 1.31 0.00 0.00 55.95 55.56 1ug1 s SER 53 Cb 0.00 -0.20 0.78 0.00 0.21 0.00 0.00 66.02 66.81 1ug1 s SER 53 CO 0.00 -0.31 1.77 0.06 0.41 0.00 0.00 173.24 175.17 1ug1 h GLN 54 N 7.16 0.00 -0.58 12.44 3.07 -1.94 -3.02 115.11 132.23 1ug1 h GLN 54 Ca 0.03 0.00 0.02 0.00 0.09 0.00 0.00 58.65 58.80 1ug1 h GLN 54 Cb 0.99 0.00 -0.03 0.00 0.08 0.00 0.00 27.48 28.52 1ug1 h GLN 54 CO 0.27 0.00 0.38 -0.97 0.09 0.00 0.00 178.83 178.60 1ug1 h ASN 55 N 0.00 0.61 -3.27 0.06 -0.73 -1.93 -3.41 115.58 106.91 1ug1 h ASN 55 Ca 0.00 -0.01 -0.66 0.00 1.87 0.00 0.00 56.30 57.50 1ug1 h ASN 55 Cb 0.79 -0.14 -0.15 0.00 0.27 0.00 0.00 38.32 39.08 1ug1 h ASN 55 CO 0.00 0.43 -0.61 -0.60 -0.37 0.00 0.00 177.43 176.28 1ug1 s ARG 56 N -5.62 3.24 0.29 6.67 3.52 -1.15 -4.25 118.95 121.65 1ug1 s ARG 56 Ca -0.09 -0.40 0.10 0.00 -0.13 0.00 0.00 55.73 55.21 1ug1 s ARG 56 Cb 0.18 -2.89 -0.05 0.00 -1.56 0.00 0.00 34.95 30.63 1ug1 s ARG 56 CO 0.75 0.59 -0.05 -1.58 -0.81 0.00 0.00 175.30 174.20 1ug1 s TRP 57 N -0.55 2.56 -0.14 5.12 0.51 -0.77 -3.53 118.94 122.15 1ug1 s TRP 57 Ca 0.10 -0.30 -0.04 0.00 -2.12 0.00 0.00 56.10 53.75 1ug1 s TRP 57 Cb -0.12 -1.21 -0.03 0.00 -0.81 0.00 0.00 33.47 31.30 1ug1 s TRP 57 CO 0.02 0.61 -0.02 -1.17 -0.51 0.00 0.00 176.95 175.88 1ug1 s LEU 58 N -3.65 3.39 0.14 2.99 1.98 0.46 -1.48 118.68 122.51 1ug1 s LEU 58 Ca 0.32 -0.04 0.04 0.00 -2.89 0.00 0.00 54.13 51.56 1ug1 s LEU 58 Cb -0.05 -1.81 -0.04 0.00 0.66 0.00 0.00 46.19 44.95 1ug1 s LEU 58 CO 0.19 0.23 -0.09 0.27 -1.89 0.00 0.00 176.35 175.05 1ug1 s ILE 59 N 0.02 1.06 -0.15 6.68 -5.25 -0.11 -0.57 121.20 122.88 1ug1 s ILE 59 Ca 0.02 -2.04 0.01 0.00 -0.99 0.00 0.00 60.65 57.65 1ug1 s ILE 59 Cb -0.13 -1.85 0.00 0.00 2.95 0.00 0.00 42.46 43.43 1ug1 s ILE 59 CO 0.02 -0.75 -0.17 -0.62 -1.79 0.00 0.00 174.94 171.64 1ug1 s ASP 60 N -3.15 3.50 -0.46 4.36 2.15 -1.25 -0.98 116.67 120.83 1ug1 s ASP 60 Ca 0.16 -0.51 -0.02 0.00 0.43 0.00 0.00 52.55 52.62 1ug1 s ASP 60 Cb 0.03 -1.53 0.28 0.00 -0.30 0.00 0.00 42.92 41.40 1ug1 s ASP 60 CO -0.00 0.08 2.10 -0.46 -0.17 0.00 0.00 175.17 176.72 1ug1 n ASN 61 N 4.08 6.89 -1.72 -0.34 6.94 -1.07 -3.59 115.26 126.45 1ug1 n ASN 61 Ca -0.19 -3.33 -0.09 0.00 -0.02 0.00 0.00 54.58 50.96 1ug1 n ASN 61 Cb 0.52 -1.05 -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 -0.02 0.31 2.00 4.83 0.00 -1.26 -4.42 105.19 106.63 1ug1 n GLY 62 Ca 0.43 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.45 1ug1 n GLY 62 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 173.32 172.70 1ug1 n VAL 63 N -2.17 0.00 -2.76 1.61 0.31 -1.26 -4.90 118.33 109.16 1ug1 n VAL 63 Ca -0.09 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.24 1ug1 n VAL 63 Cb 0.40 -0.44 0.00 0.00 -0.91 0.00 0.00 33.84 32.89 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 -2.56 0.00 -4.19 2.52 5.66 -1.26 -5.15 114.28 109.30 1ug1 n THR 64 Ca 0.00 0.00 -0.33 0.00 -3.05 0.00 0.00 64.05 60.67 1ug1 n THR 64 Cb 0.00 0.00 -0.16 0.00 -1.55 0.00 0.00 70.33 68.62 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 0.48 3.03 0.02 1.09 1.02 -1.26 -2.61 119.74 121.51 1ug1 s LYS 65 Ca 0.00 -0.82 0.06 0.00 0.02 0.00 0.00 55.97 55.24 1ug1 s LYS 65 Cb 0.00 -2.59 -0.02 0.00 -0.52 0.00 0.00 37.83 34.70 1ug1 s LYS 65 CO 0.00 -0.18 -0.18 0.20 -0.92 0.00 0.00 175.35 174.27 1ug1 s GLY 66 N 1.23 0.96 -0.25 -3.33 0.00 -0.16 -4.80 107.32 100.98 1ug1 s GLY 66 Ca 0.03 -0.91 -0.09 0.00 0.00 0.00 0.00 44.72 43.75 1ug1 s GLY 66 CO -0.10 -0.83 0.12 -1.36 0.00 0.00 0.00 173.10 170.92 1ug1 s PHE 67 N -0.69 3.18 0.05 1.90 0.40 0.49 -0.94 117.98 122.37 1ug1 s PHE 67 Ca 0.06 -0.10 -0.02 0.00 -0.60 0.00 0.00 56.93 56.26 1ug1 s PHE 67 Cb -0.08 -2.26 -0.03 0.00 0.51 0.00 0.00 43.02 41.17 1ug1 s PHE 67 CO 0.01 -0.16 0.02 0.14 0.70 0.00 0.00 175.22 175.92 1ug1 s VAL 68 N 1.39 0.17 -0.07 -0.44 -7.23 -0.55 -4.27 120.40 109.40 1ug1 s VAL 68 Ca 0.06 -1.43 -0.30 0.00 -1.81 0.00 0.00 61.98 58.50 1ug1 s VAL 68 Cb -0.15 -1.14 -0.02 0.00 0.56 0.00 0.00 36.38 35.64 1ug1 s VAL 68 CO 0.06 -0.79 1.04 -0.31 -0.31 0.00 0.00 175.10 174.78 1ug1 s TYR 69 N -3.17 3.50 0.57 2.82 2.02 -1.26 -1.84 117.35 119.98 1ug1 s TYR 69 Ca -0.00 1.55 0.44 0.00 -0.37 0.00 0.00 57.07 58.69 1ug1 s TYR 69 Cb 0.02 -3.22 1.53 0.00 -0.40 0.00 0.00 41.96 39.90 1ug1 s TYR 69 CO -0.07 -0.38 1.53 0.66 -1.57 0.00 0.00 175.55 175.71 1ug1 h SER 70 N 7.07 0.00 -0.39 2.29 4.64 -1.91 1.45 113.55 126.69 1ug1 h SER 70 Ca -0.34 0.00 0.04 0.00 -0.47 0.00 0.00 61.79 61.02 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 0.83 0.00 0.16 -1.28 -0.87 0.00 0.00 176.83 175.67 1ug1 h SER 71 N 0.00 0.20 0.27 4.97 0.87 -1.90 0.18 113.55 118.15 1ug1 h SER 71 Ca 0.81 0.03 0.00 0.00 -1.23 0.00 0.00 61.79 61.40 1ug1 h SER 71 Cb 3.47 0.01 0.00 0.00 -0.44 0.00 0.00 62.40 65.44 1ug1 h SER 71 CO -0.01 0.15 0.00 0.49 -0.53 0.00 0.00 176.83 176.93 1ug1 n PHE 72 N -4.98 0.00 -4.08 2.24 3.72 0.49 -4.72 117.46 110.14 1ug1 n PHE 72 Ca 0.02 0.00 -0.23 0.00 -0.05 0.00 0.00 57.45 57.19 1ug1 n PHE 72 Cb 0.13 -0.23 -0.06 0.00 -0.94 0.00 0.00 39.48 38.37 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 -2.47 3.27 0.04 4.37 1.43 0.63 0.11 118.68 126.05 1ug1 s LEU 73 Ca 0.19 -0.77 0.02 0.00 -1.03 0.00 0.00 54.13 52.54 1ug1 s LEU 73 Cb 0.12 -1.75 -0.02 0.00 0.03 0.00 0.00 46.19 44.56 1ug1 s LEU 73 CO 0.26 -0.31 -0.07 -1.59 0.23 0.00 0.00 176.35 174.86 1ug1 s LYS 74 N -3.86 0.51 -0.66 1.70 0.00 0.12 -4.57 119.74 112.97 1ug1 s LYS 74 Ca 0.38 -0.69 -0.27 0.00 0.00 0.00 0.00 55.97 55.39 1ug1 s LYS 74 Cb -0.02 -0.29 0.01 0.00 0.00 0.00 0.00 37.83 37.52 1ug1 s LYS 74 CO 0.23 0.05 1.56 -1.25 0.00 0.00 0.00 175.35 175.94 1ug1 s PRO 75 N -1.42 2.95 0.97 1.78 0.04 -1.26 -0.54 135.00 137.51 1ug1 s PRO 75 Ca -0.09 0.22 -0.12 0.00 0.04 0.00 0.00 61.00 61.05 1ug1 s PRO 75 Cb -0.09 -4.27 0.18 0.00 0.04 0.00 0.00 34.50 30.36 1ug1 s PRO 75 CO 0.00 -2.39 0.42 0.98 0.04 0.00 0.00 177.00 176.05 1ug1 n TYR 76 N 10.92 -2.49 -3.10 0.56 9.36 0.48 -4.93 117.16 127.96 1ug1 n TYR 76 Ca 0.12 -0.05 0.03 0.00 3.32 0.00 0.00 57.90 61.32 1ug1 n TYR 76 Cb 0.50 -1.31 -0.00 0.00 -0.63 0.00 0.00 39.34 37.90 1ug1 n TYR 76 CO 0.00 0.00 0.00 -0.80 0.22 0.00 0.00 176.86 176.28 1ug1 s ASN 77 N -2.01 -1.18 0.00 2.98 0.01 -1.26 -4.97 114.94 108.51 1ug1 s ASN 77 Ca 0.32 -0.27 0.19 0.00 -0.71 0.00 0.00 52.86 52.40 1ug1 s ASN 77 Cb -0.06 1.60 1.16 0.00 0.41 0.00 0.00 41.25 44.36 1ug1 s ASN 77 CO 0.27 -0.17 1.60 -0.81 -1.51 0.00 0.00 177.10 176.48 1ug1 n PRO 78 N 4.67 0.75 -2.35 -0.60 -0.04 -1.26 -4.47 135.00 131.70 1ug1 n PRO 78 Ca 0.08 0.00 -0.42 0.00 -0.04 0.00 0.00 63.50 63.12 1ug1 n PRO 78 Cb 0.57 -1.41 -0.01 0.00 -0.04 0.00 0.00 33.50 32.62 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 2.97 -2.70 0.54 0.63 -1.26 -4.39 116.66 111.54 1ug1 n ARG 79 Ca 0.15 -3.06 -0.07 0.00 -0.92 0.00 0.00 57.85 53.95 1ug1 n ARG 79 Cb 0.07 -3.47 0.11 0.00 0.45 0.00 0.00 32.46 29.62 1ug1 n ARG 79 CO 0.00 0.00 0.00 2.89 -2.51 0.00 0.00 177.63 178.01 1ug1 n ARG 80 N 7.94 1.09 0.00 -0.14 1.85 -1.26 -5.03 116.66 121.11 1ug1 n ARG 80 Ca 0.49 -1.74 0.00 0.00 -1.00 0.00 0.00 57.85 55.61 1ug1 n ARG 80 Cb 0.45 -0.15 0.00 0.00 -1.05 0.00 0.00 32.46 31.71 1ug1 n ARG 80 CO 0.00 0.00 0.00 0.45 -0.01 0.00 0.00 177.63 178.07 1ug1 n SER 81 N -0.47 0.00 -1.01 2.89 2.88 -1.26 -5.15 113.62 111.49 1ug1 n SER 81 Ca -0.04 0.00 0.12 0.00 -1.33 0.00 0.00 58.87 57.62 1ug1 n SER 81 Cb 0.82 0.00 -0.04 0.00 -0.75 0.00 0.00 64.21 64.24 1ug1 n SER 81 CO 0.00 0.00 0.00 1.57 -1.23 0.00 0.00 175.04 175.38 1ug1 n HIS 82 N 0.00 -2.37 -3.93 0.66 -0.00 -1.26 -4.67 115.22 103.65 1ug1 n HIS 82 Ca 0.00 1.21 -0.34 0.00 0.46 0.00 0.00 57.72 59.05 1ug1 n HIS 82 Cb 0.00 -2.15 -0.14 0.00 -0.12 0.00 0.00 29.99 27.58 1ug1 n HIS 82 CO 0.00 0.00 0.00 -1.54 0.46 0.00 0.00 176.34 175.26 1ug1 s SER 83 N -5.29 4.89 -0.30 0.26 1.04 -1.26 -5.02 113.70 108.02 1ug1 s SER 83 Ca 0.00 -1.76 -0.39 0.00 0.48 0.00 0.00 55.95 54.29 1ug1 s SER 83 Cb 0.00 -1.70 0.16 0.00 0.10 0.00 0.00 66.02 64.58 1ug1 s SER 83 CO 0.00 -0.36 1.40 -1.81 0.98 0.00 0.00 173.24 173.44 1ug1 s ASP 84 N 1.29 -0.00 0.33 7.02 1.01 -1.26 -5.19 116.67 119.87 1ug1 s ASP 84 Ca 0.03 0.00 0.04 0.00 0.71 0.00 0.00 52.55 53.33 1ug1 s ASP 84 Cb -0.20 0.00 -0.03 0.00 1.01 0.00 0.00 42.92 43.70 1ug1 s ASP 84 CO -0.05 -0.00 0.19 0.00 0.21 0.00 0.00 175.17 175.52 1ug1 s ALA 85 N -1.97 2.11 0.03 5.23 0.00 -1.26 -5.10 121.76 120.80 1ug1 s ALA 85 Ca 0.12 -1.74 -0.04 0.00 0.00 0.00 0.00 51.96 50.30 1ug1 s ALA 85 Cb -0.01 1.18 -0.01 0.00 0.00 0.00 0.00 23.12 24.28 1ug1 s ALA 85 CO -0.02 -0.53 -0.08 -1.13 0.00 0.00 0.00 175.76 174.00 1ug1 n SER 86 N -1.19 1.26 0.00 0.00 3.41 -1.26 -5.15 113.62 110.69 1ug1 n SER 86 Ca 0.02 0.18 0.00 0.00 -0.26 0.00 0.00 58.87 58.80 1ug1 n SER 86 Cb 0.64 -0.42 0.00 0.00 -0.26 0.00 0.00 64.21 64.17 1ug1 n SER 86 CO 0.00 0.00 0.00 -0.24 -0.16 0.00 0.00 175.04 174.64 1ug1 n SER 87 N -3.69 0.00 -4.60 4.04 2.88 -1.26 -5.19 113.62 105.81 1ug1 n SER 87 Ca -0.04 0.00 -0.28 0.00 -1.33 0.00 0.00 58.87 57.22 1ug1 n SER 87 Cb 0.14 0.00 -0.10 0.00 -0.75 0.00 0.00 64.21 63.50 1ug1 n SER 87 CO 0.00 0.00 0.00 -0.83 -1.23 0.00 0.00 175.04 172.98 1ug1 s GLY 88 N 0.00 2.56 0.06 0.46 0.00 -1.26 -5.11 107.32 104.03 1ug1 s GLY 88 Ca 0.00 -1.77 -0.30 0.00 0.00 0.00 0.00 44.72 42.64 1ug1 s GLY 88 CO 0.00 -2.06 1.16 2.56 0.00 0.00 0.00 173.10 174.76 1ug1 s PRO 89 N -3.78 4.46 -0.12 2.90 0.04 -1.26 -5.01 135.00 132.24 1ug1 s PRO 89 Ca 0.28 1.72 -0.30 0.00 0.04 0.00 0.00 61.00 62.74 1ug1 s PRO 89 Cb 0.07 -3.36 0.12 0.00 0.04 0.00 0.00 34.50 31.37 1ug1 s PRO 89 CO 0.14 -0.20 0.94 -1.54 0.04 0.00 0.00 177.00 176.37 1ug1 s SER 90 N 0.96 -0.40 0.27 6.66 1.04 -1.26 -5.08 113.70 115.88 1ug1 s SER 90 Ca 0.57 0.36 0.00 0.00 0.48 0.00 0.00 55.95 57.36 1ug1 s SER 90 Cb -0.28 0.35 0.00 0.00 0.10 0.00 0.00 66.02 66.18 1ug1 s SER 90 CO 0.30 -0.43 0.00 -1.54 0.98 0.00 0.00 173.24 172.55 1ug1 n SER 91 N 0.55 -2.39 0.00 7.02 3.41 -1.26 -5.31 113.62 115.65 1ug1 n SER 91 Ca -0.11 0.68 0.00 0.00 -0.26 0.00 0.00 58.87 59.18 1ug1 n SER 91 Cb 0.59 2.41 0.00 0.00 -0.26 0.00 0.00 64.21 66.95 1ug1 n SER 91 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49