#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ug1 s SER 2 N 0.00 -1.33 -0.12 1.61 1.04 -1.26 -5.04 113.70 108.60 1ug1 s SER 2 Ca 0.00 -0.56 -0.12 0.00 0.48 0.00 0.00 55.95 55.75 1ug1 s SER 2 Cb 0.00 1.71 -0.11 0.00 0.10 0.00 0.00 66.02 67.73 1ug1 s SER 2 CO 0.00 -0.16 0.29 0.28 0.98 0.00 0.00 173.24 174.63 1ug1 h SER 3 N 6.86 0.00 -0.54 7.02 0.02 -2.01 -3.27 113.55 121.63 1ug1 h SER 3 Ca 0.03 -0.39 0.07 0.00 -0.84 0.00 0.00 61.79 60.65 1ug1 h SER 3 Cb 1.19 0.00 -0.10 0.00 0.14 0.00 0.00 62.40 63.63 1ug1 h SER 3 CO 0.07 0.73 -0.51 1.23 -1.14 0.00 0.00 176.83 177.22 1ug1 h GLY 4 N -1.00 -0.77 -0.50 -3.77 0.00 -1.99 -1.27 103.07 93.78 1ug1 h GLY 4 Ca -0.01 0.66 0.05 0.00 0.00 0.00 0.00 47.33 48.03 1ug1 h GLY 4 CO -0.01 -0.12 -0.38 0.23 0.00 0.00 0.00 176.54 176.27 1ug1 h SER 5 N -0.29 -1.33 -0.82 0.19 0.87 -1.98 0.65 113.55 110.84 1ug1 h SER 5 Ca 0.13 0.19 0.10 0.00 -1.23 0.00 0.00 61.79 60.98 1ug1 h SER 5 Cb 0.56 0.57 -0.12 0.00 -0.44 0.00 0.00 62.40 62.98 1ug1 h SER 5 CO -0.67 -0.20 -0.49 0.28 -0.53 0.00 0.00 176.83 175.22 1ug1 h SER 6 N -0.10 -1.76 -0.97 6.23 0.02 -1.38 1.57 113.55 117.16 1ug1 h SER 6 Ca 0.08 0.29 0.11 0.00 -0.84 0.00 0.00 61.79 61.44 1ug1 h SER 6 Cb 0.32 0.81 -0.08 0.00 0.14 0.00 0.00 62.40 63.59 1ug1 h SER 6 CO -0.52 -0.29 0.62 1.23 -1.14 0.00 0.00 176.83 176.72 1ug1 h GLY 7 N -0.11 1.50 2.00 -3.77 0.00 0.09 1.56 103.07 104.34 1ug1 h GLY 7 Ca 0.20 -0.40 -0.05 0.00 0.00 0.00 0.00 47.33 47.08 1ug1 h GLY 7 CO -0.84 0.18 -0.23 0.00 0.00 0.00 0.00 176.54 175.65 1ug1 h ALA 8 N 1.54 0.98 0.00 3.60 0.00 0.62 -2.78 119.26 123.22 1ug1 h ALA 8 Ca 0.47 -0.21 -0.14 0.00 0.00 0.00 0.00 54.91 55.03 1ug1 h ALA 8 Cb 0.46 -0.04 -0.02 0.00 0.00 0.00 0.00 17.79 18.19 1ug1 h ALA 8 CO -0.23 0.29 -1.28 0.77 0.00 0.00 0.00 179.25 178.80 1ug1 h SER 9 N 0.00 0.00 -0.03 0.00 0.02 0.60 -3.30 113.55 110.84 1ug1 h SER 9 Ca -0.00 0.00 0.01 0.00 -0.84 0.00 0.00 61.79 60.96 1ug1 h SER 9 Cb 0.82 0.00 -0.00 0.00 0.14 0.00 0.00 62.40 63.36 1ug1 h SER 9 CO 0.03 0.49 0.06 -0.07 -1.14 0.00 0.00 176.83 176.19 1ug1 h LEU 10 N 0.00 0.00 -0.02 5.07 3.38 0.23 0.98 115.31 124.95 1ug1 h LEU 10 Ca -0.13 0.00 -0.08 0.00 0.09 0.00 0.00 57.88 57.76 1ug1 h LEU 10 Cb 1.48 0.00 0.01 0.00 0.09 0.00 0.00 40.66 42.24 1ug1 h LEU 10 CO 0.04 0.00 -0.31 -0.07 0.09 0.00 0.00 178.44 178.19 1ug1 h LEU 11 N 0.00 0.31 -0.41 1.67 3.38 -1.64 0.33 115.31 118.95 1ug1 h LEU 11 Ca 0.01 -0.73 0.00 0.00 0.09 0.00 0.00 57.88 57.25 1ug1 h LEU 11 Cb 0.12 -0.09 0.00 0.00 0.09 0.00 0.00 40.66 40.78 1ug1 h LEU 11 CO -0.00 1.00 0.00 0.00 0.09 0.00 0.00 178.44 179.53 1ug1 h ALA 12 N 0.32 1.00 0.01 1.53 0.00 -1.28 -3.26 119.26 117.58 1ug1 h ALA 12 Ca -0.03 0.00 -0.09 0.00 0.00 0.00 0.00 54.91 54.78 1ug1 h ALA 12 Cb 1.03 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.81 1ug1 h ALA 12 CO 0.06 0.00 -0.49 0.00 0.00 0.00 0.00 179.25 178.83 1ug1 h ARG 13 N 0.00 0.03 -6.52 0.00 3.08 0.96 -3.47 114.38 108.46 1ug1 h ARG 13 Ca 0.00 -0.04 -0.64 0.00 0.07 0.00 0.00 59.98 59.37 1ug1 h ARG 13 Cb 0.83 0.02 -0.16 0.00 0.08 0.00 0.00 29.97 30.73 1ug1 h ARG 13 CO 0.00 1.02 -0.78 0.71 -1.07 0.00 0.00 179.97 179.86 1ug1 s TYR 14 N -2.29 2.45 0.97 3.04 1.51 0.11 -5.05 117.35 118.10 1ug1 s TYR 14 Ca -0.22 -0.30 -0.14 0.00 -1.01 0.00 0.00 57.07 55.41 1ug1 s TYR 14 Cb 0.00 -1.20 0.17 0.00 -0.11 0.00 0.00 41.96 40.83 1ug1 s TYR 14 CO 0.67 0.51 1.17 -1.25 -1.11 0.00 0.00 175.55 175.54 1ug1 s PRO 15 N -2.78 0.65 0.38 -1.71 0.04 -1.26 -4.31 135.00 126.00 1ug1 s PRO 15 Ca 0.23 0.10 0.20 0.00 0.04 0.00 0.00 61.00 61.57 1ug1 s PRO 15 Cb -0.08 -1.80 0.56 0.00 0.04 0.00 0.00 34.50 33.22 1ug1 s PRO 15 CO 0.12 -2.49 1.67 -1.00 0.04 0.00 0.00 177.00 175.34 1ug1 h PRO 16 N -1.71 0.00 0.00 0.56 0.13 -1.94 -1.68 132.00 127.37 1ug1 h PRO 16 Ca -0.48 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.65 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 0.53 0.33 0.00 -0.85 -0.23 0.00 0.00 178.00 177.78 1ug1 n GLU 17 N -3.34 0.61 -0.01 0.86 0.28 -1.26 -2.69 120.64 115.09 1ug1 n GLU 17 Ca 0.01 0.01 0.00 0.00 -0.16 0.00 0.00 57.16 57.02 1ug1 n GLU 17 Cb 0.55 -1.50 0.00 0.00 1.43 0.00 0.00 31.44 31.92 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 1.35 -2.99 3.44 5.02 -1.02 -5.01 118.16 117.78 1ug1 n LYS 18 Ca 0.17 -0.99 -0.43 0.00 -2.02 0.00 0.00 58.31 55.04 1ug1 n LYS 18 Cb 0.18 -0.74 -0.06 0.00 -0.02 0.00 0.00 35.03 34.39 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 -0.49 4.26 -0.01 -0.35 1.43 -0.66 -1.53 118.68 121.33 1ug1 s LEU 19 Ca 0.01 -0.05 0.05 0.00 -1.03 0.00 0.00 54.13 53.10 1ug1 s LEU 19 Cb 0.00 -2.93 -0.01 0.00 0.03 0.00 0.00 46.19 43.28 1ug1 s LEU 19 CO 0.00 -0.85 -0.15 -0.36 0.23 0.00 0.00 176.35 175.22 1ug1 s PHE 20 N 3.17 1.34 0.37 0.29 0.08 -0.59 -1.10 117.98 121.54 1ug1 s PHE 20 Ca 0.29 -0.25 0.07 0.00 0.12 0.00 0.00 56.93 57.16 1ug1 s PHE 20 Cb -0.13 -0.87 -0.01 0.00 -0.57 0.00 0.00 43.02 41.44 1ug1 s PHE 20 CO 0.21 -0.02 0.41 -1.14 -0.10 0.00 0.00 175.22 174.57 1ug1 s GLN 21 N -0.35 2.82 -0.65 0.44 0.74 0.24 -0.74 119.66 122.15 1ug1 s GLN 21 Ca 0.06 -1.25 -0.25 0.00 0.05 0.00 0.00 55.36 53.96 1ug1 s GLN 21 Cb -0.06 -2.60 0.04 0.00 1.10 0.00 0.00 33.01 31.50 1ug1 s GLN 21 CO -0.01 -0.03 1.10 0.00 -0.55 0.00 0.00 175.29 175.80 1ug1 s ALA 22 N -2.31 2.98 0.22 1.58 0.00 -0.50 -0.99 121.76 122.74 1ug1 s ALA 22 Ca 0.46 -1.41 -0.15 0.00 0.00 0.00 0.00 51.96 50.85 1ug1 s ALA 22 Cb -0.07 -4.00 0.25 0.00 0.00 0.00 0.00 23.12 19.30 1ug1 s ALA 22 CO 0.29 -2.86 1.58 0.93 0.00 0.00 0.00 175.76 175.71 1ug1 h GLU 23 N 9.67 -0.05 -4.71 0.00 4.39 -0.15 -3.37 114.58 120.36 1ug1 h GLU 23 Ca -0.27 0.00 -0.35 0.00 0.34 0.00 0.00 59.36 59.08 1ug1 h GLU 23 Cb 1.06 0.01 -0.14 0.00 -0.10 0.00 0.00 28.75 29.59 1ug1 h GLU 23 CO 1.20 -0.04 -0.54 -0.98 -1.16 0.00 0.00 179.01 177.49 1ug1 s ARG 24 N -6.11 1.48 -0.73 2.33 1.70 -1.25 -4.83 118.95 111.55 1ug1 s ARG 24 Ca -0.14 -1.81 -0.26 0.00 -0.47 0.00 0.00 55.73 53.05 1ug1 s ARG 24 Cb 0.20 0.30 -0.10 0.00 -0.57 0.00 0.00 34.95 34.78 1ug1 s ARG 24 CO 0.73 -0.53 2.31 -0.80 -1.08 0.00 0.00 175.30 175.93 1ug1 s ASN 25 N -3.26 4.27 0.24 -2.89 -0.87 -1.26 -3.91 114.94 107.27 1ug1 s ASN 25 Ca 0.39 0.19 -0.30 0.00 -1.57 0.00 0.00 52.86 51.58 1ug1 s ASN 25 Cb 0.05 -2.54 -0.09 0.00 -0.02 0.00 0.00 41.25 38.65 1ug1 s ASN 25 CO 0.19 -3.41 1.19 0.12 -2.57 0.00 0.00 177.10 172.63 1ug1 s PHE 26 N 13.21 3.40 -0.18 2.20 2.19 -0.47 -4.91 117.98 133.41 1ug1 s PHE 26 Ca 0.89 1.50 -0.00 0.00 0.33 0.00 0.00 56.93 59.65 1ug1 s PHE 26 Cb -0.13 -3.44 0.01 0.00 -1.31 0.00 0.00 43.02 38.15 1ug1 s PHE 26 CO 0.11 -1.15 -0.16 -0.80 1.83 0.00 0.00 175.22 175.06 1ug1 s ASN 27 N -0.31 3.49 0.14 6.13 0.01 -1.26 -1.30 114.94 121.84 1ug1 s ASN 27 Ca 0.50 -0.55 -0.35 0.00 -0.71 0.00 0.00 52.86 51.75 1ug1 s ASN 27 Cb -0.34 -1.55 -0.15 0.00 0.41 0.00 0.00 41.25 39.62 1ug1 s ASN 27 CO 0.41 0.02 1.48 0.00 -1.51 0.00 0.00 177.10 177.51 1ug1 n ALA 28 N 4.48 0.57 -0.09 0.60 0.00 -1.26 -4.86 120.51 119.95 1ug1 n ALA 28 Ca -0.20 0.47 -0.17 0.00 0.00 0.00 0.00 53.44 53.54 1ug1 n ALA 28 Cb 0.51 -2.25 -0.07 0.00 0.00 0.00 0.00 19.45 17.64 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 3.00 1.81 -3.59 0.00 0.00 -1.26 -4.93 120.51 115.53 1ug1 n ALA 29 Ca 0.17 -0.70 -0.13 0.00 0.00 0.00 0.00 53.44 52.78 1ug1 n ALA 29 Cb 0.26 0.23 0.00 0.00 0.00 0.00 0.00 19.45 19.95 1ug1 n ALA 29 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1ug1 n GLN 30 N -3.57 1.07 0.12 0.00 10.64 -1.26 -4.98 117.38 119.39 1ug1 n GLN 30 Ca -0.33 -1.60 0.13 0.00 -1.83 0.00 0.00 57.00 53.37 1ug1 n GLN 30 Cb 0.76 0.14 0.40 0.00 -0.86 0.00 0.00 30.24 30.68 1ug1 n GLN 30 CO 0.00 0.00 0.00 -0.44 -1.83 0.00 0.00 177.06 174.79 1ug1 h ASP 31 N 0.27 0.00 0.32 2.61 5.19 -2.01 -2.72 116.42 120.09 1ug1 h ASP 31 Ca -0.16 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 56.25 1ug1 h ASP 31 Cb 0.60 0.00 0.00 0.00 0.18 0.00 0.00 39.33 40.11 1ug1 h ASP 31 CO 0.25 0.00 -0.67 0.18 -3.12 0.00 0.00 179.24 175.88 1ug1 n LEU 32 N -2.33 0.69 -4.92 1.55 4.77 -1.26 -4.89 117.00 110.61 1ug1 n LEU 32 Ca 0.05 -0.18 -0.29 0.00 -0.03 0.00 0.00 56.01 55.56 1ug1 n LEU 32 Cb 0.41 -0.16 -0.04 0.00 -2.33 0.00 0.00 43.42 41.30 1ug1 n LEU 32 CO 0.29 0.17 -0.03 -1.81 -1.33 0.00 0.00 177.39 174.68 1ug1 s ASP 33 N -2.99 6.40 -0.01 -1.43 1.11 -1.03 0.19 116.67 118.91 1ug1 s ASP 33 Ca 0.10 0.38 -0.01 0.00 0.18 0.00 0.00 52.55 53.20 1ug1 s ASP 33 Cb 0.17 -2.00 0.00 0.00 1.07 0.00 0.00 42.92 42.16 1ug1 s ASP 33 CO 0.75 0.03 0.03 0.68 1.18 0.00 0.00 175.17 177.85 1ug1 s VAL 34 N -1.73 -0.00 0.60 -1.27 -7.23 -1.26 -4.66 120.40 104.85 1ug1 s VAL 34 Ca 0.38 0.01 -0.20 0.00 -1.81 0.00 0.00 61.98 60.36 1ug1 s VAL 34 Cb -0.12 -0.06 -0.03 0.00 0.56 0.00 0.00 36.38 36.74 1ug1 s VAL 34 CO 0.28 0.00 1.30 -1.20 -0.31 0.00 0.00 175.10 175.17 1ug1 n SER 35 N 3.09 2.27 -3.76 4.85 7.64 -1.26 -4.32 113.62 122.13 1ug1 n SER 35 Ca -0.12 0.89 -0.12 0.00 1.01 0.00 0.00 58.87 60.53 1ug1 n SER 35 Cb 0.60 -1.56 -0.08 0.00 -1.01 0.00 0.00 64.21 62.16 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 -3.78 0.87 0.04 -3.43 1.43 -0.42 -4.93 118.68 108.46 1ug1 s LEU 36 Ca 0.77 -0.09 -0.10 0.00 -1.03 0.00 0.00 54.13 53.69 1ug1 s LEU 36 Cb -0.40 1.33 -0.05 0.00 0.03 0.00 0.00 46.19 47.09 1ug1 s LEU 36 CO 0.45 -0.56 0.37 -0.76 0.23 0.00 0.00 176.35 176.08 1ug1 s LEU 37 N -1.80 4.38 0.65 1.79 1.43 -1.26 -1.37 118.68 122.49 1ug1 s LEU 37 Ca -0.08 0.76 0.26 0.00 -1.03 0.00 0.00 54.13 54.04 1ug1 s LEU 37 Cb -0.02 -2.82 1.35 0.00 0.03 0.00 0.00 46.19 44.73 1ug1 s LEU 37 CO -0.01 0.22 1.77 1.05 0.23 0.00 0.00 176.35 179.62 1ug1 h GLU 38 N 3.98 0.00 0.00 1.70 4.11 -1.72 0.79 114.58 123.44 1ug1 h GLU 38 Ca -0.50 0.00 -0.27 0.00 0.07 0.00 0.00 59.36 58.66 1ug1 h GLU 38 Cb 1.20 0.00 -0.05 0.00 0.50 0.00 0.00 28.75 30.40 1ug1 h GLU 38 CO 0.65 0.00 -2.00 0.41 0.07 0.00 0.00 179.01 178.14 1ug1 n GLY 39 N -1.33 -1.04 3.66 1.06 0.00 -1.26 -4.02 105.19 102.27 1ug1 n GLY 39 Ca 0.01 -0.25 -0.44 0.00 0.00 0.00 0.00 46.02 45.35 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 -2.79 2.38 -4.63 1.61 8.00 0.27 -4.71 116.55 116.69 1ug1 n ASP 40 Ca -0.22 1.19 -0.26 0.00 0.71 0.00 0.00 54.79 56.21 1ug1 n ASP 40 Cb 1.01 -1.42 -0.08 0.00 -0.02 0.00 0.00 41.12 40.60 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 -0.44 3.18 0.17 0.64 2.96 -1.26 -1.40 118.68 122.52 1ug1 s LEU 41 Ca 0.59 -0.48 -0.09 0.00 -0.22 0.00 0.00 54.13 53.93 1ug1 s LEU 41 Cb -0.62 -1.84 -0.01 0.00 0.50 0.00 0.00 46.19 44.23 1ug1 s LEU 41 CO 0.59 0.09 0.30 0.68 -1.32 0.00 0.00 176.35 176.70 1ug1 s VAL 42 N -1.74 0.06 -0.21 1.68 -7.23 0.08 -4.75 120.40 108.28 1ug1 s VAL 42 Ca 0.27 -1.36 0.02 0.00 -1.81 0.00 0.00 61.98 59.09 1ug1 s VAL 42 Cb -0.09 -1.85 0.04 0.00 0.56 0.00 0.00 36.38 35.05 1ug1 s VAL 42 CO 0.17 -0.27 -0.14 -0.83 -0.31 0.00 0.00 175.10 173.72 1ug1 s GLY 43 N -2.97 1.44 0.15 2.32 0.00 -1.23 -1.54 107.32 105.49 1ug1 s GLY 43 Ca 0.17 -1.40 -0.34 0.00 0.00 0.00 0.00 44.72 43.16 1ug1 s GLY 43 CO 0.00 0.53 1.22 -0.62 0.00 0.00 0.00 173.10 174.23 1ug1 n VAL 44 N 4.58 0.66 0.00 1.40 0.31 -0.58 -3.51 118.33 121.18 1ug1 n VAL 44 Ca -0.17 -0.16 -0.04 0.00 -0.01 0.00 0.00 64.34 63.96 1ug1 n VAL 44 Cb 0.46 -0.86 -0.01 0.00 -0.91 0.00 0.00 33.84 32.51 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 1.79 1.11 -5.23 2.52 5.41 0.63 -4.96 119.36 120.63 1ug1 n ILE 45 Ca 0.16 0.24 -0.31 0.00 1.00 0.00 0.00 62.75 63.83 1ug1 n ILE 45 Cb 0.23 -1.75 -0.16 0.00 -0.71 0.00 0.00 39.64 37.26 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 -2.22 2.27 -0.40 0.38 1.02 -0.74 -4.98 119.74 115.07 1ug1 s LYS 46 Ca -0.08 -0.89 0.06 0.00 0.02 0.00 0.00 55.97 55.08 1ug1 s LYS 46 Cb 0.02 -2.12 0.68 0.00 -0.52 0.00 0.00 37.83 35.88 1ug1 s LYS 46 CO 0.12 0.53 1.85 1.63 -0.92 0.00 0.00 175.35 178.56 1ug1 n LYS 47 N 2.53 2.64 -3.58 1.68 5.02 -1.26 -0.31 118.16 124.88 1ug1 n LYS 47 Ca -0.16 -3.05 -0.08 0.00 -2.02 0.00 0.00 58.31 53.00 1ug1 n LYS 47 Cb 0.51 -2.16 -0.04 0.00 -0.02 0.00 0.00 35.03 33.33 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 -3.21 0.51 0.28 1.97 2.20 -1.25 -4.70 119.74 115.54 1ug1 s LYS 48 Ca 0.55 0.01 0.06 0.00 -0.36 0.00 0.00 55.97 56.23 1ug1 s LYS 48 Cb 0.46 0.24 -0.03 0.00 -1.51 0.00 0.00 37.83 36.99 1ug1 s LYS 48 CO 0.11 -0.18 0.31 0.16 -0.36 0.00 0.00 175.35 175.38 1ug1 s ASP 49 N -1.51 5.79 -1.18 1.43 -4.77 -1.21 -4.65 116.67 110.57 1ug1 s ASP 49 Ca 0.03 -0.19 -0.11 0.00 -3.30 0.00 0.00 52.55 48.98 1ug1 s ASP 49 Cb -0.01 -1.43 -0.07 0.00 -1.09 0.00 0.00 42.92 40.33 1ug1 s ASP 49 CO -0.03 -0.17 2.35 -0.81 0.70 0.00 0.00 175.17 177.21 1ug1 n PRO 50 N -1.36 2.58 0.09 2.11 -0.04 -1.26 -3.47 135.00 133.65 1ug1 n PRO 50 Ca -0.06 -1.91 0.00 0.00 -0.04 0.00 0.00 63.50 61.49 1ug1 n PRO 50 Cb 0.58 -2.76 0.00 0.00 -0.04 0.00 0.00 33.50 31.28 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 4.78 0.00 0.00 0.54 2.81 -1.26 -5.08 117.12 118.91 1ug1 n MET 51 Ca 0.57 0.00 0.00 0.00 -1.81 0.00 0.00 57.70 56.46 1ug1 n MET 51 Cb 0.24 0.00 0.00 0.00 -0.71 0.00 0.00 33.22 32.75 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 -1.31 -1.05 2.81 3.03 0.00 -1.23 -5.14 105.19 102.31 1ug1 n GLY 52 Ca 0.00 0.37 -0.14 0.00 0.00 0.00 0.00 46.02 46.25 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 1.22 0.16 1.61 0.01 -1.26 -4.98 113.70 110.45 1ug1 s SER 53 Ca 0.00 -0.61 0.26 0.00 1.31 0.00 0.00 55.95 56.91 1ug1 s SER 53 Cb 0.00 0.72 0.76 0.00 0.21 0.00 0.00 66.02 67.70 1ug1 s SER 53 CO 0.00 -0.38 1.69 0.00 0.41 0.00 0.00 173.24 174.96 1ug1 n GLN 54 N 5.33 0.23 0.23 12.44 10.64 -1.26 -3.00 117.38 141.98 1ug1 n GLN 54 Ca -0.01 0.15 0.13 0.00 -1.83 0.00 0.00 57.00 55.44 1ug1 n GLN 54 Cb 0.47 -1.73 0.27 0.00 -0.86 0.00 0.00 30.24 28.39 1ug1 n GLN 54 CO 0.00 0.00 0.00 -0.97 -1.83 0.00 0.00 177.06 174.26 1ug1 h ASN 55 N 0.00 0.00 -3.45 2.61 -0.73 -1.94 -3.43 115.58 108.65 1ug1 h ASN 55 Ca 0.00 0.00 -0.65 0.00 1.87 0.00 0.00 56.30 57.52 1ug1 h ASN 55 Cb 0.70 0.00 -0.25 0.00 0.27 0.00 0.00 38.32 39.05 1ug1 h ASN 55 CO 0.00 0.01 -0.68 -0.60 -0.37 0.00 0.00 177.43 175.79 1ug1 s ARG 56 N -3.30 3.54 0.08 6.67 3.52 -1.16 -3.50 118.95 124.80 1ug1 s ARG 56 Ca 0.06 -0.55 0.07 0.00 -0.13 0.00 0.00 55.73 55.17 1ug1 s ARG 56 Cb 0.06 -3.08 -0.04 0.00 -1.56 0.00 0.00 34.95 30.33 1ug1 s ARG 56 CO 0.65 -0.08 -0.13 -1.58 -0.81 0.00 0.00 175.30 173.35 1ug1 s TRP 57 N 1.23 2.69 -0.15 5.12 0.51 -0.78 -3.88 118.94 123.68 1ug1 s TRP 57 Ca 0.03 -0.18 -0.15 0.00 -2.12 0.00 0.00 56.10 53.68 1ug1 s TRP 57 Cb -0.15 -1.45 -0.04 0.00 -0.81 0.00 0.00 33.47 31.02 1ug1 s TRP 57 CO 0.01 0.37 0.36 -1.17 -0.51 0.00 0.00 176.95 176.01 1ug1 s LEU 58 N -1.92 4.25 0.14 2.99 1.98 0.58 -1.30 118.68 125.40 1ug1 s LEU 58 Ca 0.19 0.61 0.03 0.00 -2.89 0.00 0.00 54.13 52.07 1ug1 s LEU 58 Cb -0.11 -2.49 -0.04 0.00 0.66 0.00 0.00 46.19 44.20 1ug1 s LEU 58 CO 0.10 0.05 -0.06 0.27 -1.89 0.00 0.00 176.35 174.83 1ug1 s ILE 59 N 0.57 0.88 -0.15 6.68 -5.25 -0.02 -0.27 121.20 123.64 1ug1 s ILE 59 Ca 0.20 -2.00 -0.01 0.00 -0.99 0.00 0.00 60.65 57.85 1ug1 s ILE 59 Cb -0.14 -1.89 -0.01 0.00 2.95 0.00 0.00 42.46 43.36 1ug1 s ILE 59 CO 0.06 -0.69 -0.10 -0.62 -1.79 0.00 0.00 174.94 171.79 1ug1 s ASP 60 N -3.14 4.14 -0.46 4.36 -1.08 -1.23 -0.48 116.67 118.78 1ug1 s ASP 60 Ca 0.18 -0.33 -0.02 0.00 -0.52 0.00 0.00 52.55 51.86 1ug1 s ASP 60 Cb 0.05 -1.65 0.28 0.00 -1.46 0.00 0.00 42.92 40.14 1ug1 s ASP 60 CO 0.00 0.12 2.09 -0.46 0.52 0.00 0.00 175.17 177.45 1ug1 n ASN 61 N 3.81 6.92 -1.87 -0.34 6.94 -0.90 -3.54 115.26 126.28 1ug1 n ASN 61 Ca -0.18 -3.34 -0.10 0.00 -0.02 0.00 0.00 54.58 50.93 1ug1 n ASN 61 Cb 0.52 -1.05 -0.02 0.00 -2.36 0.00 0.00 39.78 36.87 1ug1 n ASN 61 CO 0.00 0.00 0.00 0.61 -1.03 0.00 0.00 177.26 176.84 1ug1 n GLY 62 N -0.06 0.24 1.96 4.83 0.00 -1.26 -4.44 105.19 106.46 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 -2.46 0.00 -3.27 1.61 0.31 -1.26 -5.03 118.33 108.23 1ug1 n VAL 63 Ca -0.11 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.22 1ug1 n VAL 63 Cb 0.47 -0.34 0.00 0.00 -0.91 0.00 0.00 33.84 33.06 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 -2.48 0.00 -3.90 2.52 5.66 -1.26 -5.14 114.28 109.67 1ug1 n THR 64 Ca 0.00 0.00 -0.35 0.00 -3.05 0.00 0.00 64.05 60.65 1ug1 n THR 64 Cb 0.00 0.00 -0.13 0.00 -1.55 0.00 0.00 70.33 68.65 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 -1.32 3.48 0.00 1.09 1.02 -1.26 -2.11 119.74 120.64 1ug1 s LYS 65 Ca 0.00 -0.57 0.05 0.00 0.02 0.00 0.00 55.97 55.47 1ug1 s LYS 65 Cb 0.00 -3.10 -0.02 0.00 -0.52 0.00 0.00 37.83 34.20 1ug1 s LYS 65 CO 0.00 -0.16 -0.16 0.20 -0.92 0.00 0.00 175.35 174.31 1ug1 s GLY 66 N 1.44 0.79 -0.27 -3.33 0.00 0.37 -4.79 107.32 101.53 1ug1 s GLY 66 Ca 0.05 -0.73 -0.12 0.00 0.00 0.00 0.00 44.72 43.92 1ug1 s GLY 66 CO -0.01 -0.64 0.24 -1.36 0.00 0.00 0.00 173.10 171.33 1ug1 s PHE 67 N -0.50 3.24 0.03 1.90 0.40 0.50 -0.84 117.98 122.70 1ug1 s PHE 67 Ca 0.05 0.22 0.01 0.00 -0.60 0.00 0.00 56.93 56.61 1ug1 s PHE 67 Cb -0.07 -2.42 -0.02 0.00 0.51 0.00 0.00 43.02 41.03 1ug1 s PHE 67 CO 0.00 -0.15 -0.05 0.14 0.70 0.00 0.00 175.22 175.86 1ug1 s VAL 68 N 1.75 0.33 -0.03 -0.44 -7.23 -0.42 -4.35 120.40 110.01 1ug1 s VAL 68 Ca 0.09 -0.85 -0.30 0.00 -1.81 0.00 0.00 61.98 59.11 1ug1 s VAL 68 Cb -0.16 -0.41 -0.04 0.00 0.56 0.00 0.00 36.38 36.34 1ug1 s VAL 68 CO 0.10 -0.35 1.14 -0.31 -0.31 0.00 0.00 175.10 175.38 1ug1 s TYR 69 N -1.18 3.36 0.53 2.82 1.51 -1.26 -1.86 117.35 121.27 1ug1 s TYR 69 Ca -0.10 1.35 0.48 0.00 -1.01 0.00 0.00 57.07 57.79 1ug1 s TYR 69 Cb -0.08 -3.35 1.65 0.00 -0.11 0.00 0.00 41.96 40.07 1ug1 s TYR 69 CO -0.00 -0.98 1.48 -1.13 -1.11 0.00 0.00 175.55 173.81 1ug1 n SER 70 N 4.68 0.00 -0.11 2.29 3.41 -1.23 0.18 113.62 122.84 1ug1 n SER 70 Ca 0.09 0.94 -0.05 0.00 -0.26 0.00 0.00 58.87 59.60 1ug1 n SER 70 Cb 0.47 -0.47 0.02 0.00 -0.26 0.00 0.00 64.21 63.97 1ug1 n SER 70 CO 0.00 0.00 0.00 -1.28 -0.16 0.00 0.00 175.04 173.60 1ug1 h SER 71 N 0.00 -0.15 0.15 4.04 0.87 -1.89 0.44 113.55 117.01 1ug1 h SER 71 Ca 0.90 0.09 0.00 0.00 -1.23 0.00 0.00 61.79 61.54 1ug1 h SER 71 Cb 3.61 0.15 0.00 0.00 -0.44 0.00 0.00 62.40 65.72 1ug1 h SER 71 CO -0.01 -0.04 0.00 0.49 -0.53 0.00 0.00 176.83 176.74 1ug1 n PHE 72 N -5.19 0.00 -4.34 2.24 3.01 0.48 -4.71 117.46 108.95 1ug1 n PHE 72 Ca 0.02 0.00 -0.25 0.00 1.01 0.00 0.00 57.45 58.23 1ug1 n PHE 72 Cb 0.19 -0.11 -0.09 0.00 -0.01 0.00 0.00 39.48 39.46 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 -2.23 2.90 0.03 4.37 1.43 0.15 0.51 118.68 125.85 1ug1 s LEU 73 Ca 0.27 -0.72 0.03 0.00 -1.03 0.00 0.00 54.13 52.68 1ug1 s LEU 73 Cb 0.14 -1.51 -0.02 0.00 0.03 0.00 0.00 46.19 44.83 1ug1 s LEU 73 CO 0.27 0.06 -0.10 -1.59 0.23 0.00 0.00 176.35 175.23 1ug1 s LYS 74 N -3.17 0.66 -0.73 1.70 0.00 -0.17 -4.71 119.74 113.33 1ug1 s LYS 74 Ca 0.27 -0.66 -0.26 0.00 0.00 0.00 0.00 55.97 55.32 1ug1 s LYS 74 Cb -0.07 -0.57 0.00 0.00 0.00 0.00 0.00 37.83 37.19 1ug1 s LYS 74 CO 0.16 0.13 1.59 -1.25 0.00 0.00 0.00 175.35 175.98 1ug1 s PRO 75 N -1.16 2.94 1.38 1.78 0.04 -1.26 -0.59 135.00 138.13 1ug1 s PRO 75 Ca -0.03 0.02 -0.22 0.00 0.04 0.00 0.00 61.00 60.81 1ug1 s PRO 75 Cb -0.08 -4.45 0.34 0.00 0.04 0.00 0.00 34.50 30.36 1ug1 s PRO 75 CO 0.01 -2.50 0.78 0.98 0.04 0.00 0.00 177.00 176.31 1ug1 n TYR 76 N 11.11 -3.47 -3.03 0.56 9.36 -0.26 -4.96 117.16 126.46 1ug1 n TYR 76 Ca 0.16 -0.65 0.02 0.00 3.32 0.00 0.00 57.90 60.76 1ug1 n TYR 76 Cb 0.50 -1.36 -0.00 0.00 -0.63 0.00 0.00 39.34 37.85 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 -2.86 -0.96 0.00 2.98 0.01 -1.26 -4.95 114.94 107.90 1ug1 s ASN 77 Ca 0.61 -0.33 0.20 0.00 -0.71 0.00 0.00 52.86 52.63 1ug1 s ASN 77 Cb -0.11 1.32 1.18 0.00 0.41 0.00 0.00 41.25 44.05 1ug1 s ASN 77 CO 0.52 -0.13 1.61 -0.81 -1.51 0.00 0.00 177.10 176.79 1ug1 n PRO 78 N 4.37 0.75 -2.06 -0.60 -0.04 -1.26 -4.62 135.00 131.55 1ug1 n PRO 78 Ca 0.08 0.00 -0.27 0.00 -0.04 0.00 0.00 63.50 63.27 1ug1 n PRO 78 Cb 0.59 -1.41 -0.06 0.00 -0.04 0.00 0.00 33.50 32.58 1ug1 n PRO 78 CO 0.00 0.00 0.00 0.50 -0.04 0.00 0.00 175.50 175.96 1ug1 s ARG 79 N -2.00 2.53 0.24 0.54 3.52 -1.26 -3.61 118.95 118.91 1ug1 s ARG 79 Ca 0.30 -0.68 0.00 0.00 -0.13 0.00 0.00 55.73 55.22 1ug1 s ARG 79 Cb 0.14 -5.14 0.00 0.00 -1.56 0.00 0.00 34.95 28.38 1ug1 s ARG 79 CO 0.23 -3.65 0.00 -2.13 -0.81 0.00 0.00 175.30 168.94 1ug1 n ARG 80 N 8.60 0.00 -4.49 5.12 0.63 -1.26 -5.16 116.66 120.11 1ug1 n ARG 80 Ca 0.42 0.00 -0.28 0.00 -0.92 0.00 0.00 57.85 57.07 1ug1 n ARG 80 Cb 0.47 0.00 -0.09 0.00 0.45 0.00 0.00 32.46 33.28 1ug1 n ARG 80 CO 0.00 0.00 0.00 0.45 -2.51 0.00 0.00 177.63 175.57 1ug1 s SER 81 N -1.82 4.08 0.30 6.15 0.15 -1.24 -5.14 113.70 116.18 1ug1 s SER 81 Ca 0.00 -1.33 0.00 0.00 0.70 0.00 0.00 55.95 55.33 1ug1 s SER 81 Cb 0.00 -0.27 -0.04 0.00 -1.71 0.00 0.00 66.02 64.00 1ug1 s SER 81 CO 0.00 -0.55 0.50 -1.00 1.20 0.00 0.00 173.24 173.39 1ug1 s HIS 82 N -2.71 3.49 0.28 3.44 3.76 -1.26 -5.04 115.29 117.25 1ug1 s HIS 82 Ca 0.33 0.33 0.03 0.00 -0.15 0.00 0.00 55.06 55.60 1ug1 s HIS 82 Cb 0.07 -1.87 -0.06 0.00 1.11 0.00 0.00 32.58 31.83 1ug1 s HIS 82 CO 0.17 0.21 0.04 -1.54 -0.85 0.00 0.00 174.74 172.78 1ug1 s SER 83 N -3.78 1.95 0.16 1.40 1.04 -1.26 -5.06 113.70 108.14 1ug1 s SER 83 Ca 0.39 -1.32 0.00 0.00 0.48 0.00 0.00 55.95 55.51 1ug1 s SER 83 Cb -0.10 -0.00 0.00 0.00 0.10 0.00 0.00 66.02 66.02 1ug1 s SER 83 CO 0.33 -0.59 0.00 -0.67 0.98 0.00 0.00 173.24 173.29 1ug1 n ASP 84 N -0.54 -0.55 -1.39 7.02 2.03 -1.26 -5.16 116.55 116.69 1ug1 n ASP 84 Ca -0.03 0.28 0.18 0.00 0.52 0.00 0.00 54.79 55.75 1ug1 n ASP 84 Cb 0.65 0.67 -0.06 0.00 -0.72 0.00 0.00 41.12 41.66 1ug1 n ASP 84 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1ug1 n ALA 85 N -2.96 -3.60 0.08 -1.67 0.00 -1.26 -4.95 120.51 106.14 1ug1 n ALA 85 Ca 0.00 0.57 0.00 0.00 0.00 0.00 0.00 53.44 54.01 1ug1 n ALA 85 Cb 0.00 -1.32 0.00 0.00 0.00 0.00 0.00 19.45 18.13 1ug1 n ALA 85 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.50 177.93 1ug1 n SER 86 N -4.18 0.54 -3.43 0.00 7.64 -1.26 -5.08 113.62 107.84 1ug1 n SER 86 Ca -0.02 0.25 -0.31 0.00 1.01 0.00 0.00 58.87 59.81 1ug1 n SER 86 Cb 0.64 -0.03 0.03 0.00 -1.01 0.00 0.00 64.21 63.84 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 -3.42 -5.68 -3.55 6.43 7.64 -1.26 -4.98 113.62 108.79 1ug1 n SER 87 Ca 0.00 -0.04 -0.15 0.00 1.01 0.00 0.00 58.87 59.69 1ug1 n SER 87 Cb 0.03 -1.58 -0.13 0.00 -1.01 0.00 0.00 64.21 61.53 1ug1 n SER 87 CO 0.00 0.00 0.00 -0.83 -3.01 0.00 0.00 175.04 171.20 1ug1 s GLY 88 N -1.34 -0.08 1.04 0.23 0.00 -1.26 -5.16 107.32 100.75 1ug1 s GLY 88 Ca 0.30 0.59 -0.18 0.00 0.00 0.00 0.00 44.72 45.43 1ug1 s GLY 88 CO 0.67 2.11 1.15 -1.55 0.00 0.00 0.00 173.10 175.48 1ug1 n PRO 89 N 5.34 -2.11 -3.60 2.90 -0.04 -1.26 -5.10 135.00 131.12 1ug1 n PRO 89 Ca -0.05 -1.80 -0.08 0.00 -0.04 0.00 0.00 63.50 61.53 1ug1 n PRO 89 Cb 0.50 -1.42 -0.05 0.00 -0.04 0.00 0.00 33.50 32.49 1ug1 n PRO 89 CO 0.00 0.00 0.00 -1.54 -0.04 0.00 0.00 175.50 173.92 1ug1 s SER 90 N -4.95 -0.29 0.63 3.54 1.04 -1.26 -5.15 113.70 107.26 1ug1 s SER 90 Ca 0.69 0.36 0.00 0.00 0.48 0.00 0.00 55.95 57.48 1ug1 s SER 90 Cb -0.04 0.29 0.00 0.00 0.10 0.00 0.00 66.02 66.37 1ug1 s SER 90 CO 0.51 -0.24 0.00 -0.24 0.98 0.00 0.00 173.24 174.25 1ug1 n SER 91 N 0.88 -8.02 0.00 7.02 2.88 -1.26 -5.36 113.62 109.76 1ug1 n SER 91 Ca -0.08 1.54 0.00 0.00 -1.33 0.00 0.00 58.87 59.00 1ug1 n SER 91 Cb 0.58 -5.09 0.00 0.00 -0.75 0.00 0.00 64.21 58.94 1ug1 n SER 91 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42