#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ug1 s SER 2 N 0.00 6.55 -0.10 1.61 0.01 -1.26 -4.99 113.70 115.52 1ug1 s SER 2 Ca 0.00 0.66 0.16 0.00 1.31 0.00 0.00 55.95 58.08 1ug1 s SER 2 Cb 0.00 -2.14 -0.23 0.00 0.21 0.00 0.00 66.02 63.85 1ug1 s SER 2 CO 0.00 0.38 0.40 -1.54 0.41 0.00 0.00 173.24 172.89 1ug1 n SER 3 N 1.93 0.45 -0.07 2.44 3.41 -1.26 -3.78 113.62 116.74 1ug1 n SER 3 Ca -0.18 0.21 -0.04 0.00 -0.26 0.00 0.00 58.87 58.61 1ug1 n SER 3 Cb 0.54 0.50 -0.01 0.00 -0.26 0.00 0.00 64.21 64.98 1ug1 n SER 3 CO 0.00 0.00 0.00 1.23 -0.16 0.00 0.00 175.04 176.11 1ug1 h GLY 4 N 3.76 0.00 -0.14 5.00 0.00 -1.99 -3.27 103.07 106.44 1ug1 h GLY 4 Ca -0.38 0.00 0.03 0.00 0.00 0.00 0.00 47.33 46.98 1ug1 h GLY 4 CO 0.05 0.00 -0.53 1.76 0.00 0.00 0.00 176.54 177.82 1ug1 h SER 5 N -1.00 -1.69 -0.67 0.19 0.02 -1.98 0.68 113.55 109.11 1ug1 h SER 5 Ca 0.00 0.20 0.09 0.00 -0.84 0.00 0.00 61.79 61.24 1ug1 h SER 5 Cb 0.39 0.66 -0.11 0.00 0.14 0.00 0.00 62.40 63.49 1ug1 h SER 5 CO 0.00 -0.47 -0.48 0.28 -1.14 0.00 0.00 176.83 175.02 1ug1 h SER 6 N -0.56 -1.66 -0.86 3.07 0.02 -1.78 1.67 113.55 113.44 1ug1 h SER 6 Ca 0.04 0.27 0.20 0.00 -0.84 0.00 0.00 61.79 61.45 1ug1 h SER 6 Cb 0.67 0.75 -0.06 0.00 0.14 0.00 0.00 62.40 63.90 1ug1 h SER 6 CO -0.45 -0.32 0.58 1.23 -1.14 0.00 0.00 176.83 176.73 1ug1 h GLY 7 N -0.19 0.76 1.75 -3.77 0.00 -1.38 1.06 103.07 101.30 1ug1 h GLY 7 Ca 0.18 -0.17 -0.01 0.00 0.00 0.00 0.00 47.33 47.33 1ug1 h GLY 7 CO -0.75 0.01 -0.30 0.00 0.00 0.00 0.00 176.54 175.49 1ug1 h ALA 8 N 1.62 0.85 0.01 3.60 0.00 0.31 -3.23 119.26 122.42 1ug1 h ALA 8 Ca 0.44 -0.06 -0.24 0.00 0.00 0.00 0.00 54.91 55.05 1ug1 h ALA 8 Cb 1.14 0.00 -0.03 0.00 0.00 0.00 0.00 17.79 18.90 1ug1 h ALA 8 CO -0.15 0.08 -1.26 0.77 0.00 0.00 0.00 179.25 178.68 1ug1 h SER 9 N 0.00 0.05 -0.23 0.00 0.02 0.94 -3.24 113.55 111.08 1ug1 h SER 9 Ca -0.00 -0.06 0.07 0.00 -0.84 0.00 0.00 61.79 60.95 1ug1 h SER 9 Cb 1.05 -0.02 -0.01 0.00 0.14 0.00 0.00 62.40 63.56 1ug1 h SER 9 CO 0.01 1.05 0.20 -0.07 -1.14 0.00 0.00 176.83 176.88 1ug1 h LEU 10 N 0.01 0.00 -0.93 5.07 3.38 0.39 1.22 115.31 124.45 1ug1 h LEU 10 Ca -0.12 0.00 -0.07 0.00 0.09 0.00 0.00 57.88 57.78 1ug1 h LEU 10 Cb 1.87 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 42.60 1ug1 h LEU 10 CO 0.12 0.00 -0.02 -0.07 0.09 0.00 0.00 178.44 178.56 1ug1 h LEU 11 N 0.00 0.73 0.05 1.67 3.38 -1.68 0.31 115.31 119.78 1ug1 h LEU 11 Ca 0.11 -0.18 -0.25 0.00 0.09 0.00 0.00 57.88 57.65 1ug1 h LEU 11 Cb 0.52 -0.19 -0.02 0.00 0.09 0.00 0.00 40.66 41.05 1ug1 h LEU 11 CO -0.00 0.81 -1.35 0.00 0.09 0.00 0.00 178.44 177.99 1ug1 h ALA 12 N 1.27 0.26 -0.03 1.53 0.00 -0.63 -3.38 119.26 118.27 1ug1 h ALA 12 Ca 0.14 -1.17 0.03 0.00 0.00 0.00 0.00 54.91 53.91 1ug1 h ALA 12 Cb 0.47 0.62 -0.04 0.00 0.00 0.00 0.00 17.79 18.84 1ug1 h ALA 12 CO 0.02 0.80 -0.20 0.00 0.00 0.00 0.00 179.25 179.87 1ug1 h ARG 13 N -0.62 -0.30 -6.46 0.00 2.47 0.13 -3.43 114.38 106.17 1ug1 h ARG 13 Ca -0.33 0.02 -0.63 0.00 -1.26 0.00 0.00 59.98 57.78 1ug1 h ARG 13 Cb 1.54 0.07 -0.16 0.00 -1.65 0.00 0.00 29.97 29.77 1ug1 h ARG 13 CO -0.07 -0.20 -0.77 0.71 0.56 0.00 0.00 179.97 180.20 1ug1 s TYR 14 N -6.10 2.44 1.04 3.04 1.51 0.11 -5.05 117.35 114.34 1ug1 s TYR 14 Ca -0.15 -0.30 -0.16 0.00 -1.01 0.00 0.00 57.07 55.45 1ug1 s TYR 14 Cb 0.09 -1.17 0.22 0.00 -0.11 0.00 0.00 41.96 40.99 1ug1 s TYR 14 CO 0.66 0.55 1.20 -1.25 -1.11 0.00 0.00 175.55 175.60 1ug1 s PRO 15 N -2.93 0.07 0.25 -1.71 0.04 -1.26 -4.16 135.00 125.29 1ug1 s PRO 15 Ca 0.24 -0.11 0.25 0.00 0.04 0.00 0.00 61.00 61.42 1ug1 s PRO 15 Cb -0.08 -1.75 0.90 0.00 0.04 0.00 0.00 34.50 33.61 1ug1 s PRO 15 CO 0.13 -2.85 1.75 -1.00 0.04 0.00 0.00 177.00 175.08 1ug1 h PRO 16 N -1.96 0.00 -0.00 0.56 0.13 -1.93 -1.82 132.00 126.98 1ug1 h PRO 16 Ca -0.46 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.67 1ug1 h PRO 16 Cb 1.28 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.41 1ug1 h PRO 16 CO 0.42 0.00 -0.08 -0.85 -0.23 0.00 0.00 178.00 177.26 1ug1 n GLU 17 N -2.31 0.81 0.00 0.86 0.28 -1.26 -3.31 120.64 115.72 1ug1 n GLU 17 Ca 0.04 -0.27 0.00 0.00 -0.16 0.00 0.00 57.16 56.77 1ug1 n GLU 17 Cb 0.34 -1.49 0.00 0.00 1.43 0.00 0.00 31.44 31.71 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 -0.86 0.97 -3.02 3.44 5.02 -0.96 -5.02 118.16 117.73 1ug1 n LYS 18 Ca 0.16 -0.80 -0.42 0.00 -2.02 0.00 0.00 58.31 55.23 1ug1 n LYS 18 Cb 0.26 -0.69 -0.06 0.00 -0.02 0.00 0.00 35.03 34.52 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 -0.34 4.16 0.02 -0.35 1.43 -0.72 -1.20 118.68 121.68 1ug1 s LEU 19 Ca 0.00 0.35 0.03 0.00 -1.03 0.00 0.00 54.13 53.48 1ug1 s LEU 19 Cb 0.00 -2.94 -0.02 0.00 0.03 0.00 0.00 46.19 43.26 1ug1 s LEU 19 CO 0.00 -0.65 -0.10 -0.36 0.23 0.00 0.00 176.35 175.47 1ug1 s PHE 20 N 2.92 0.88 0.34 0.29 0.40 -0.70 -0.73 117.98 121.38 1ug1 s PHE 20 Ca 0.29 -0.28 0.07 0.00 -0.60 0.00 0.00 56.93 56.41 1ug1 s PHE 20 Cb -0.14 -0.54 -0.02 0.00 0.51 0.00 0.00 43.02 42.83 1ug1 s PHE 20 CO 0.15 -0.01 0.36 -1.14 0.70 0.00 0.00 175.22 175.28 1ug1 s GLN 21 N -0.80 2.84 -0.62 0.44 0.74 0.21 -0.44 119.66 122.03 1ug1 s GLN 21 Ca -0.00 -1.22 -0.25 0.00 0.05 0.00 0.00 55.36 53.94 1ug1 s GLN 21 Cb -0.06 -2.59 0.04 0.00 1.10 0.00 0.00 33.01 31.50 1ug1 s GLN 21 CO 0.00 0.06 1.08 0.00 -0.55 0.00 0.00 175.29 175.89 1ug1 s ALA 22 N -2.27 3.02 0.29 1.58 0.00 -0.72 -0.95 121.76 122.70 1ug1 s ALA 22 Ca 0.43 -1.30 0.03 0.00 0.00 0.00 0.00 51.96 51.13 1ug1 s ALA 22 Cb -0.07 -3.95 0.74 0.00 0.00 0.00 0.00 23.12 19.84 1ug1 s ALA 22 CO 0.28 -2.74 1.65 0.93 0.00 0.00 0.00 175.76 175.89 1ug1 h GLU 23 N 9.58 0.23 -3.90 0.00 4.39 -0.05 -3.39 114.58 121.44 1ug1 h GLU 23 Ca -0.27 -0.01 -0.11 0.00 0.34 0.00 0.00 59.36 59.31 1ug1 h GLU 23 Cb 1.06 -0.05 -0.11 0.00 -0.10 0.00 0.00 28.75 29.55 1ug1 h GLU 23 CO 1.17 0.15 -0.26 -0.98 -1.16 0.00 0.00 179.01 177.94 1ug1 s ARG 24 N -5.91 1.43 -0.62 2.33 1.70 -1.24 -4.89 118.95 111.75 1ug1 s ARG 24 Ca -0.12 -1.34 -0.26 0.00 -0.47 0.00 0.00 55.73 53.55 1ug1 s ARG 24 Cb 0.26 0.41 -0.08 0.00 -0.57 0.00 0.00 34.95 34.97 1ug1 s ARG 24 CO 0.77 -0.56 2.32 -0.80 -1.08 0.00 0.00 175.30 175.95 1ug1 s ASN 25 N -3.05 4.41 0.29 -2.89 -0.87 -1.26 -3.97 114.94 107.59 1ug1 s ASN 25 Ca 0.26 0.56 -0.29 0.00 -1.57 0.00 0.00 52.86 51.82 1ug1 s ASN 25 Cb 0.02 -2.52 -0.10 0.00 -0.02 0.00 0.00 41.25 38.63 1ug1 s ASN 25 CO 0.09 -3.13 1.11 0.12 -2.57 0.00 0.00 177.10 172.73 1ug1 s PHE 26 N 12.52 3.52 -0.15 2.20 2.19 -0.28 -4.91 117.98 133.07 1ug1 s PHE 26 Ca 0.91 1.68 0.01 0.00 0.33 0.00 0.00 56.93 59.85 1ug1 s PHE 26 Cb -0.15 -3.31 0.00 0.00 -1.31 0.00 0.00 43.02 38.26 1ug1 s PHE 26 CO 0.18 -0.65 -0.17 -0.80 1.83 0.00 0.00 175.22 175.61 1ug1 s ASN 27 N -0.89 3.56 0.08 6.13 -0.87 -1.26 -1.80 114.94 119.88 1ug1 s ASN 27 Ca 0.46 -0.49 -0.33 0.00 -1.57 0.00 0.00 52.86 50.92 1ug1 s ASN 27 Cb -0.32 -1.54 -0.12 0.00 -0.02 0.00 0.00 41.25 39.25 1ug1 s ASN 27 CO 0.41 0.08 1.74 0.00 -2.57 0.00 0.00 177.10 176.77 1ug1 n ALA 28 N 4.06 1.48 -0.09 0.60 0.00 -1.26 -4.86 120.51 120.44 1ug1 n ALA 28 Ca -0.19 0.36 -0.16 0.00 0.00 0.00 0.00 53.44 53.45 1ug1 n ALA 28 Cb 0.52 -2.47 -0.07 0.00 0.00 0.00 0.00 19.45 17.43 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 5.00 1.72 -3.20 0.00 0.00 -1.26 -4.97 120.51 117.81 1ug1 n ALA 29 Ca 0.19 -0.73 -0.16 0.00 0.00 0.00 0.00 53.44 52.74 1ug1 n ALA 29 Cb 0.31 0.18 0.03 0.00 0.00 0.00 0.00 19.45 19.98 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 -3.39 0.79 0.14 0.00 3.00 -1.26 -4.99 117.38 111.67 1ug1 n GLN 30 Ca -0.33 -2.09 0.12 0.00 -0.01 0.00 0.00 57.00 54.70 1ug1 n GLN 30 Cb 0.79 -0.06 0.27 0.00 0.00 0.00 0.00 30.24 31.24 1ug1 n GLN 30 CO 0.00 0.00 0.00 0.22 0.00 0.00 0.00 177.06 177.28 1ug1 h ASP 31 N 0.15 0.00 0.58 1.08 3.58 -2.01 -3.08 116.42 116.72 1ug1 h ASP 31 Ca -0.19 -0.03 0.00 0.00 0.42 0.00 0.00 57.03 57.23 1ug1 h ASP 31 Cb 0.82 0.00 0.00 0.00 1.72 0.00 0.00 39.33 41.87 1ug1 h ASP 31 CO 0.28 0.01 -1.16 0.18 -2.88 0.00 0.00 179.24 175.67 1ug1 n LEU 32 N -2.54 0.59 -4.84 2.28 4.77 -1.26 -4.91 117.00 111.09 1ug1 n LEU 32 Ca 0.04 0.12 -0.32 0.00 -0.03 0.00 0.00 56.01 55.82 1ug1 n LEU 32 Cb 0.47 -0.07 -0.01 0.00 -2.33 0.00 0.00 43.42 41.48 1ug1 n LEU 32 CO 0.33 -0.05 0.70 -1.81 -1.33 0.00 0.00 177.39 175.23 1ug1 s ASP 33 N -4.54 6.27 -0.02 -1.43 1.11 -1.16 -2.28 116.67 114.61 1ug1 s ASP 33 Ca 0.00 1.56 -0.01 0.00 0.18 0.00 0.00 52.55 54.28 1ug1 s ASP 33 Cb 0.13 -2.50 0.01 0.00 1.07 0.00 0.00 42.92 41.63 1ug1 s ASP 33 CO 0.81 -0.83 0.05 0.68 1.18 0.00 0.00 175.17 177.06 1ug1 s VAL 34 N -2.81 -0.02 0.60 -1.27 -7.23 -1.26 -4.78 120.40 103.63 1ug1 s VAL 34 Ca 0.58 0.07 -0.20 0.00 -1.81 0.00 0.00 61.98 60.63 1ug1 s VAL 34 Cb -0.11 -0.10 -0.03 0.00 0.56 0.00 0.00 36.38 36.70 1ug1 s VAL 34 CO 0.41 0.03 1.33 -0.44 -0.31 0.00 0.00 175.10 176.12 1ug1 s SER 35 N 0.40 4.90 -0.02 4.85 0.01 -1.26 -4.45 113.70 118.12 1ug1 s SER 35 Ca -0.03 2.70 -0.15 0.00 1.31 0.00 0.00 55.95 59.77 1ug1 s SER 35 Cb -0.04 -2.63 0.03 0.00 0.21 0.00 0.00 66.02 63.58 1ug1 s SER 35 CO -0.01 -1.81 0.33 -0.76 0.41 0.00 0.00 173.24 171.39 1ug1 s LEU 36 N -3.98 0.76 0.03 2.44 1.43 -0.75 -4.96 118.68 113.66 1ug1 s LEU 36 Ca 0.78 0.16 -0.12 0.00 -1.03 0.00 0.00 54.13 53.92 1ug1 s LEU 36 Cb -0.39 1.33 -0.06 0.00 0.03 0.00 0.00 46.19 47.10 1ug1 s LEU 36 CO 0.43 -0.43 0.39 -0.76 0.23 0.00 0.00 176.35 176.21 1ug1 s LEU 37 N -1.22 4.41 0.65 1.79 1.43 -1.26 -1.12 118.68 123.36 1ug1 s LEU 37 Ca -0.13 0.85 0.25 0.00 -1.03 0.00 0.00 54.13 54.08 1ug1 s LEU 37 Cb -0.05 -2.76 1.36 0.00 0.03 0.00 0.00 46.19 44.78 1ug1 s LEU 37 CO 0.04 0.25 1.77 1.05 0.23 0.00 0.00 176.35 179.70 1ug1 h GLU 38 N 4.22 0.00 0.00 1.70 4.11 -1.75 1.02 114.58 123.88 1ug1 h GLU 38 Ca -0.51 0.00 -0.18 0.00 0.07 0.00 0.00 59.36 58.75 1ug1 h GLU 38 Cb 1.21 0.00 -0.03 0.00 0.50 0.00 0.00 28.75 30.42 1ug1 h GLU 38 CO 0.64 0.00 -1.84 0.41 0.07 0.00 0.00 179.01 178.29 1ug1 n GLY 39 N -1.32 -1.10 3.75 1.06 0.00 -1.26 -4.10 105.19 102.22 1ug1 n GLY 39 Ca 0.01 -0.29 -0.39 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 -2.68 2.96 -4.61 1.61 8.00 0.35 -4.77 116.55 117.41 1ug1 n ASP 40 Ca -0.15 1.04 -0.27 0.00 0.71 0.00 0.00 54.79 56.12 1ug1 n ASP 40 Cb 0.85 -1.59 -0.09 0.00 -0.02 0.00 0.00 41.12 40.28 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 -3.14 3.13 0.10 0.64 2.96 -1.26 -1.75 118.68 119.35 1ug1 s LEU 41 Ca 0.67 -0.48 0.00 0.00 -0.22 0.00 0.00 54.13 54.11 1ug1 s LEU 41 Cb -0.43 -1.81 -0.04 0.00 0.50 0.00 0.00 46.19 44.41 1ug1 s LEU 41 CO 0.53 0.11 -0.02 0.68 -1.32 0.00 0.00 176.35 176.33 1ug1 s VAL 42 N -1.66 0.41 -0.31 1.68 -7.23 0.42 -4.64 120.40 109.07 1ug1 s VAL 42 Ca 0.26 -1.90 0.03 0.00 -1.81 0.00 0.00 61.98 58.56 1ug1 s VAL 42 Cb -0.09 -1.79 0.09 0.00 0.56 0.00 0.00 36.38 35.15 1ug1 s VAL 42 CO 0.16 -0.75 0.01 -0.83 -0.31 0.00 0.00 175.10 173.38 1ug1 s GLY 43 N -3.03 1.73 0.10 2.32 0.00 -1.07 -1.72 107.32 105.65 1ug1 s GLY 43 Ca 0.15 -2.18 -0.33 0.00 0.00 0.00 0.00 44.72 42.36 1ug1 s GLY 43 CO -0.03 0.94 0.77 -0.62 0.00 0.00 0.00 173.10 174.16 1ug1 n VAL 44 N 4.39 1.03 -0.03 1.40 0.31 -0.34 -2.96 118.33 122.13 1ug1 n VAL 44 Ca -0.02 -0.26 -0.08 0.00 -0.01 0.00 0.00 64.34 63.97 1ug1 n VAL 44 Cb 0.42 0.00 -0.03 0.00 -0.91 0.00 0.00 33.84 33.33 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 0.71 1.02 -4.56 2.52 5.41 0.37 -4.89 119.36 119.94 1ug1 n ILE 45 Ca 0.19 0.09 -0.21 0.00 1.00 0.00 0.00 62.75 63.81 1ug1 n ILE 45 Cb 0.17 -1.79 -0.15 0.00 -0.71 0.00 0.00 39.64 37.15 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 -2.30 1.02 -0.43 0.38 1.02 -0.87 -4.98 119.74 113.57 1ug1 s LYS 46 Ca -0.14 -0.45 0.04 0.00 0.02 0.00 0.00 55.97 55.44 1ug1 s LYS 46 Cb 0.04 -0.98 0.64 0.00 -0.52 0.00 0.00 37.83 37.00 1ug1 s LYS 46 CO 0.19 0.27 1.87 1.63 -0.92 0.00 0.00 175.35 178.39 1ug1 n LYS 47 N 2.78 2.21 -3.65 1.68 5.02 -1.26 -1.76 118.16 123.18 1ug1 n LYS 47 Ca -0.14 -2.87 0.00 0.00 -2.02 0.00 0.00 58.31 53.29 1ug1 n LYS 47 Cb 0.56 -2.12 -0.06 0.00 -0.02 0.00 0.00 35.03 33.38 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 -3.14 0.14 0.66 1.97 2.20 -1.26 -4.74 119.74 115.57 1ug1 s LYS 48 Ca 0.54 0.23 -0.12 0.00 -0.36 0.00 0.00 55.97 56.26 1ug1 s LYS 48 Cb 0.46 0.04 -0.01 0.00 -1.51 0.00 0.00 37.83 36.80 1ug1 s LYS 48 CO 0.10 -0.03 1.05 -0.51 -0.36 0.00 0.00 175.35 175.61 1ug1 s ASP 49 N 0.94 5.61 -0.88 1.43 1.11 -0.91 -4.87 116.67 119.10 1ug1 s ASP 49 Ca -0.06 1.63 -0.07 0.00 0.18 0.00 0.00 52.55 54.23 1ug1 s ASP 49 Cb -0.03 -2.50 -0.11 0.00 1.07 0.00 0.00 42.92 41.35 1ug1 s ASP 49 CO -0.12 -1.29 2.58 -0.81 1.18 0.00 0.00 175.17 176.72 1ug1 n PRO 50 N -2.82 2.42 0.00 8.23 -0.04 -1.26 -3.06 135.00 138.47 1ug1 n PRO 50 Ca 0.07 -1.48 0.00 0.00 -0.04 0.00 0.00 63.50 62.05 1ug1 n PRO 50 Cb 0.53 -2.39 0.00 0.00 -0.04 0.00 0.00 33.50 31.60 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 3.56 0.00 0.00 0.54 2.81 -1.26 -5.08 117.12 117.69 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 0.32 0.00 0.00 0.00 -0.71 0.00 0.00 33.22 32.83 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 -1.37 -0.25 2.92 3.03 0.00 -1.17 -5.16 105.19 103.19 1ug1 n GLY 52 Ca 0.00 -0.11 -0.14 0.00 0.00 0.00 0.00 46.02 45.77 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 0.62 -0.00 1.61 0.01 -1.26 -4.98 113.70 109.70 1ug1 s SER 53 Ca 0.00 0.29 0.18 0.00 1.31 0.00 0.00 55.95 57.74 1ug1 s SER 53 Cb 0.00 0.71 -0.19 0.00 0.21 0.00 0.00 66.02 66.75 1ug1 s SER 53 CO 0.00 -0.28 0.62 0.00 0.41 0.00 0.00 173.24 173.99 1ug1 n GLN 54 N 5.35 0.64 0.27 12.44 10.64 -1.26 -2.14 117.38 143.31 1ug1 n GLN 54 Ca -0.06 0.09 0.11 0.00 -1.83 0.00 0.00 57.00 55.32 1ug1 n GLN 54 Cb 0.50 -1.70 0.75 0.00 -0.86 0.00 0.00 30.24 28.93 1ug1 n GLN 54 CO 0.00 0.00 0.00 -0.91 -1.83 0.00 0.00 177.06 174.32 1ug1 h ASN 55 N 0.00 0.00 -3.31 2.61 4.21 -1.94 -3.39 115.58 113.76 1ug1 h ASN 55 Ca -0.20 0.00 -0.66 0.00 1.21 0.00 0.00 56.30 56.64 1ug1 h ASN 55 Cb 1.58 0.00 -0.29 0.00 -1.12 0.00 0.00 38.32 38.49 1ug1 h ASN 55 CO 0.03 0.02 -0.79 -0.60 -1.29 0.00 0.00 177.43 174.80 1ug1 s ARG 56 N -4.83 3.27 0.31 0.81 3.52 -1.25 -3.54 118.95 117.24 1ug1 s ARG 56 Ca -0.05 -0.73 0.11 0.00 -0.13 0.00 0.00 55.73 54.93 1ug1 s ARG 56 Cb 0.16 -2.60 -0.06 0.00 -1.56 0.00 0.00 34.95 30.90 1ug1 s ARG 56 CO 0.62 0.12 -0.15 -1.58 -0.81 0.00 0.00 175.30 173.50 1ug1 s TRP 57 N 0.57 2.35 -0.25 5.12 0.51 -0.47 -3.94 118.94 122.84 1ug1 s TRP 57 Ca -0.09 -0.40 -0.10 0.00 -2.12 0.00 0.00 56.10 53.40 1ug1 s TRP 57 Cb -0.16 -1.16 -0.04 0.00 -0.81 0.00 0.00 33.47 31.30 1ug1 s TRP 57 CO 0.03 0.66 0.14 -1.17 -0.51 0.00 0.00 176.95 176.10 1ug1 s LEU 58 N -3.56 3.91 0.26 2.99 2.96 -0.72 -1.91 118.68 122.60 1ug1 s LEU 58 Ca 0.31 0.01 0.07 0.00 -0.22 0.00 0.00 54.13 54.30 1ug1 s LEU 58 Cb -0.02 -2.05 -0.05 0.00 0.50 0.00 0.00 46.19 44.56 1ug1 s LEU 58 CO 0.16 0.03 -0.08 0.27 -1.32 0.00 0.00 176.35 175.40 1ug1 s ILE 59 N 1.29 1.66 -0.19 6.68 -5.25 -0.61 0.14 121.20 124.91 1ug1 s ILE 59 Ca 0.06 -2.15 -0.02 0.00 -0.99 0.00 0.00 60.65 57.55 1ug1 s ILE 59 Cb -0.14 -2.33 -0.01 0.00 2.95 0.00 0.00 42.46 42.93 1ug1 s ILE 59 CO 0.06 -0.39 -0.08 -0.62 -1.79 0.00 0.00 174.94 172.12 1ug1 s ASP 60 N -3.40 4.13 -0.38 4.36 -1.08 -1.16 -1.97 116.67 117.18 1ug1 s ASP 60 Ca 0.27 -0.39 -0.01 0.00 -0.52 0.00 0.00 52.55 51.91 1ug1 s ASP 60 Cb 0.02 -1.68 0.29 0.00 -1.46 0.00 0.00 42.92 40.10 1ug1 s ASP 60 CO 0.10 0.03 1.94 -0.46 0.52 0.00 0.00 175.17 177.30 1ug1 n ASN 61 N 4.43 6.16 -2.94 -0.34 6.94 -1.08 -2.60 115.26 125.84 1ug1 n ASN 61 Ca -0.18 -3.19 -0.16 0.00 -0.02 0.00 0.00 54.58 51.03 1ug1 n ASN 61 Cb 0.51 -0.98 -0.01 0.00 -2.36 0.00 0.00 39.78 36.95 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 -0.05 -0.49 1.90 4.83 0.00 -1.26 -4.46 105.19 105.66 1ug1 n GLY 62 Ca 0.38 0.04 0.00 0.00 0.00 0.00 0.00 46.02 46.43 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 -3.44 0.00 -3.19 1.61 0.31 -1.26 -4.72 118.33 107.65 1ug1 n VAL 63 Ca -0.05 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.28 1ug1 n VAL 63 Cb 0.55 -0.16 0.00 0.00 -0.91 0.00 0.00 33.84 33.32 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 -2.45 0.00 -4.04 2.52 5.66 -1.26 -5.05 114.28 109.66 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 -0.14 0.00 -1.55 0.00 0.00 70.33 68.64 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 -1.14 3.29 0.29 1.09 1.02 -1.26 -2.64 119.74 120.39 1ug1 s LYS 65 Ca 0.00 -0.68 0.04 0.00 0.02 0.00 0.00 55.97 55.36 1ug1 s LYS 65 Cb 0.00 -2.87 -0.06 0.00 -0.52 0.00 0.00 37.83 34.38 1ug1 s LYS 65 CO 0.00 -0.16 0.02 0.20 -0.92 0.00 0.00 175.35 174.50 1ug1 s GLY 66 N 1.32 1.91 -0.14 -3.33 0.00 -0.83 -4.89 107.32 101.36 1ug1 s GLY 66 Ca 0.04 -1.96 0.02 0.00 0.00 0.00 0.00 44.72 42.81 1ug1 s GLY 66 CO -0.04 -1.78 -0.20 -1.36 0.00 0.00 0.00 173.10 169.72 1ug1 s PHE 67 N -3.28 2.51 0.07 1.90 0.40 -0.97 -1.57 117.98 117.04 1ug1 s PHE 67 Ca 0.34 -1.30 -0.02 0.00 -0.60 0.00 0.00 56.93 55.35 1ug1 s PHE 67 Cb 0.07 -1.74 -0.04 0.00 0.51 0.00 0.00 43.02 41.83 1ug1 s PHE 67 CO 0.13 -0.62 0.01 0.14 0.70 0.00 0.00 175.22 175.58 1ug1 s VAL 68 N 0.97 0.19 -0.12 -0.44 -7.23 -0.80 -4.48 120.40 108.49 1ug1 s VAL 68 Ca -0.04 -1.78 -0.24 0.00 -1.81 0.00 0.00 61.98 58.11 1ug1 s VAL 68 Cb -0.15 -1.60 -0.03 0.00 0.56 0.00 0.00 36.38 35.16 1ug1 s VAL 68 CO -0.04 -0.87 0.77 -0.31 -0.31 0.00 0.00 175.10 174.34 1ug1 s TYR 69 N -3.94 3.50 0.54 2.82 2.02 -1.26 -1.37 117.35 119.66 1ug1 s TYR 69 Ca 0.10 1.26 0.49 0.00 -0.37 0.00 0.00 57.07 58.55 1ug1 s TYR 69 Cb 0.08 -2.92 1.68 0.00 -0.40 0.00 0.00 41.96 40.40 1ug1 s TYR 69 CO -0.08 -0.08 1.51 -1.13 -1.57 0.00 0.00 175.55 174.20 1ug1 n SER 70 N 4.51 0.00 -0.08 2.29 3.41 -1.23 0.19 113.62 122.71 1ug1 n SER 70 Ca 0.02 0.96 -0.07 0.00 -0.26 0.00 0.00 58.87 59.52 1ug1 n SER 70 Cb 0.50 -0.48 -0.00 0.00 -0.26 0.00 0.00 64.21 63.97 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 -0.10 0.36 4.04 0.02 -1.90 0.26 113.55 116.22 1ug1 h SER 71 Ca 0.91 0.06 0.00 0.00 -0.84 0.00 0.00 61.79 61.93 1ug1 h SER 71 Cb 3.67 0.11 0.00 0.00 0.14 0.00 0.00 62.40 66.32 1ug1 h SER 71 CO -0.01 -0.02 0.00 0.49 -1.14 0.00 0.00 176.83 176.15 1ug1 n PHE 72 N -5.15 0.00 -4.27 3.45 3.72 0.50 -4.70 117.46 111.01 1ug1 n PHE 72 Ca -0.00 0.00 -0.25 0.00 -0.05 0.00 0.00 57.45 57.15 1ug1 n PHE 72 Cb 0.15 -0.38 -0.08 0.00 -0.94 0.00 0.00 39.48 38.23 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 -2.76 3.05 0.01 4.37 1.43 0.91 0.62 118.68 126.31 1ug1 s LEU 73 Ca 0.11 -1.00 -0.05 0.00 -1.03 0.00 0.00 54.13 52.15 1ug1 s LEU 73 Cb 0.09 -1.41 -0.00 0.00 0.03 0.00 0.00 46.19 44.90 1ug1 s LEU 73 CO 0.23 -0.33 0.10 -1.59 0.23 0.00 0.00 176.35 174.99 1ug1 s LYS 74 N -3.78 0.44 -0.57 1.70 0.00 -0.13 -4.65 119.74 112.75 1ug1 s LYS 74 Ca 0.37 -0.44 -0.28 0.00 0.00 0.00 0.00 55.97 55.62 1ug1 s LYS 74 Cb 0.01 0.18 0.01 0.00 0.00 0.00 0.00 37.83 38.02 1ug1 s LYS 74 CO 0.21 -0.10 1.50 -1.25 0.00 0.00 0.00 175.35 175.71 1ug1 s PRO 75 N -1.37 3.18 1.31 1.78 0.04 -1.26 -0.62 135.00 138.06 1ug1 s PRO 75 Ca -0.15 0.49 -0.19 0.00 0.04 0.00 0.00 61.00 61.19 1ug1 s PRO 75 Cb -0.08 -4.18 0.33 0.00 0.04 0.00 0.00 34.50 30.61 1ug1 s PRO 75 CO 0.01 -2.08 0.99 -0.47 0.04 0.00 0.00 177.00 175.48 1ug1 s TYR 76 N 6.59 0.13 -0.33 0.56 5.04 0.09 -4.93 117.35 124.51 1ug1 s TYR 76 Ca 0.55 0.72 -0.07 0.00 -2.44 0.00 0.00 57.07 55.83 1ug1 s TYR 76 Cb -0.12 -3.04 0.19 0.00 0.35 0.00 0.00 41.96 39.34 1ug1 s TYR 76 CO 0.24 -4.49 0.98 -0.80 -1.34 0.00 0.00 175.55 170.14 1ug1 s ASN 77 N -3.12 -0.55 0.00 4.32 0.01 -1.26 -4.93 114.94 109.41 1ug1 s ASN 77 Ca 0.69 -0.21 0.21 0.00 -0.71 0.00 0.00 52.86 52.83 1ug1 s ASN 77 Cb -0.16 0.82 1.23 0.00 0.41 0.00 0.00 41.25 43.55 1ug1 s ASN 77 CO 0.59 -0.07 1.65 -0.81 -1.51 0.00 0.00 177.10 176.95 1ug1 n PRO 78 N 4.07 0.75 -1.45 -0.60 -0.04 -1.26 -4.88 135.00 131.59 1ug1 n PRO 78 Ca 0.07 0.00 -0.57 0.00 -0.04 0.00 0.00 63.50 62.96 1ug1 n PRO 78 Cb 0.61 -1.43 -0.08 0.00 -0.04 0.00 0.00 33.50 32.57 1ug1 n PRO 78 CO 0.00 0.00 0.00 0.54 -0.04 0.00 0.00 175.50 176.00 1ug1 n ARG 79 N -0.93 0.00 0.24 0.54 3.00 -1.26 -4.87 116.66 113.38 1ug1 n ARG 79 Ca 0.15 0.00 -0.10 0.00 -0.01 0.00 0.00 57.85 57.89 1ug1 n ARG 79 Cb 0.07 -1.40 -0.05 0.00 0.00 0.00 0.00 32.46 31.08 1ug1 n ARG 79 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.63 177.63 1ug1 h ARG 80 N 3.17 -0.64 0.00 5.56 2.47 -1.94 -3.47 114.38 119.53 1ug1 h ARG 80 Ca -0.46 0.04 0.00 0.00 -1.26 0.00 0.00 59.98 58.30 1ug1 h ARG 80 Cb 1.33 0.15 0.00 0.00 -1.65 0.00 0.00 29.97 29.79 1ug1 h ARG 80 CO 0.67 -0.42 0.00 0.43 0.56 0.00 0.00 179.97 181.21 1ug1 n SER 81 N -5.22 -0.07 -4.05 7.04 7.64 -1.26 -5.11 113.62 112.59 1ug1 n SER 81 Ca -0.08 0.33 -0.37 0.00 1.01 0.00 0.00 58.87 59.76 1ug1 n SER 81 Cb 0.27 0.26 0.03 0.00 -1.01 0.00 0.00 64.21 63.76 1ug1 n SER 81 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1ug1 n HIS 82 N -3.18 -4.79 -3.04 1.43 1.44 -1.26 -3.92 115.22 101.89 1ug1 n HIS 82 Ca 0.00 0.06 -0.14 0.00 -2.01 0.00 0.00 57.72 55.63 1ug1 n HIS 82 Cb 0.00 -1.48 0.01 0.00 0.12 0.00 0.00 29.99 28.64 1ug1 n HIS 82 CO 0.00 0.00 0.00 0.43 -2.81 0.00 0.00 176.34 173.96 1ug1 n SER 83 N 3.30 -7.17 -3.69 4.39 7.64 -1.26 -4.90 113.62 111.93 1ug1 n SER 83 Ca -0.00 0.52 -0.10 0.00 1.01 0.00 0.00 58.87 60.30 1ug1 n SER 83 Cb 0.54 -3.96 -0.05 0.00 -1.01 0.00 0.00 64.21 59.73 1ug1 n SER 83 CO 0.00 0.00 0.00 1.51 -3.01 0.00 0.00 175.04 173.54 1ug1 s ASP 84 N -1.93 -0.16 -0.62 6.43 1.47 -1.25 -4.98 116.67 115.64 1ug1 s ASP 84 Ca 0.21 -0.36 0.04 0.00 1.18 0.00 0.00 52.55 53.62 1ug1 s ASP 84 Cb -0.04 0.44 0.15 0.00 -0.34 0.00 0.00 42.92 43.13 1ug1 s ASP 84 CO 0.71 -0.81 0.39 0.00 0.68 0.00 0.00 175.17 176.15 1ug1 s ALA 85 N -3.68 3.50 0.18 2.11 0.00 -1.26 -5.05 121.76 117.56 1ug1 s ALA 85 Ca 0.02 -3.54 -0.24 0.00 0.00 0.00 0.00 51.96 48.21 1ug1 s ALA 85 Cb 0.02 -2.14 0.05 0.00 0.00 0.00 0.00 23.12 21.06 1ug1 s ALA 85 CO -0.11 -2.06 0.81 0.45 0.00 0.00 0.00 175.76 174.84 1ug1 s SER 86 N -0.91 -0.29 -0.30 0.00 0.15 -1.26 -5.15 113.70 105.94 1ug1 s SER 86 Ca 0.22 -0.37 -0.14 0.00 0.70 0.00 0.00 55.95 56.36 1ug1 s SER 86 Cb -0.13 0.58 0.18 0.00 -1.71 0.00 0.00 66.02 64.94 1ug1 s SER 86 CO -0.10 -1.04 1.12 -0.55 1.20 0.00 0.00 173.24 173.88 1ug1 s SER 87 N -2.85 -0.26 0.00 5.45 0.15 -1.26 -5.17 113.70 109.76 1ug1 s SER 87 Ca 0.09 0.09 0.00 0.00 0.70 0.00 0.00 55.95 56.83 1ug1 s SER 87 Cb -0.03 1.19 0.00 0.00 -1.71 0.00 0.00 66.02 65.47 1ug1 s SER 87 CO 0.00 -0.05 0.00 0.61 1.20 0.00 0.00 173.24 175.00 1ug1 n GLY 88 N 5.26 4.37 3.74 9.45 0.00 -1.26 -5.14 105.19 121.61 1ug1 n GLY 88 Ca 0.01 -1.44 -0.30 0.00 0.00 0.00 0.00 46.02 44.29 1ug1 n GLY 88 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1ug1 n PRO 89 N -1.85 -2.24 -4.16 1.61 -0.04 -1.26 -5.10 135.00 121.96 1ug1 n PRO 89 Ca 0.00 -1.93 -0.11 0.00 -0.04 0.00 0.00 63.50 61.41 1ug1 n PRO 89 Cb 0.00 -1.53 -0.10 0.00 -0.04 0.00 0.00 33.50 31.83 1ug1 n PRO 89 CO 0.00 0.00 0.00 0.45 -0.04 0.00 0.00 175.50 175.91 1ug1 s SER 90 N -5.23 1.17 0.15 3.54 0.15 -1.26 -5.02 113.70 107.20 1ug1 s SER 90 Ca 0.74 -0.95 0.00 0.00 0.70 0.00 0.00 55.95 56.45 1ug1 s SER 90 Cb -0.04 0.08 0.00 0.00 -1.71 0.00 0.00 66.02 64.34 1ug1 s SER 90 CO 0.54 -0.42 0.00 -0.24 1.20 0.00 0.00 173.24 174.33 1ug1 n SER 91 N 0.14 -1.38 0.00 5.45 2.88 -1.26 -5.34 113.62 114.11 1ug1 n SER 91 Ca -0.13 0.60 0.11 0.00 -1.33 0.00 0.00 58.87 58.11 1ug1 n SER 91 Cb 0.60 1.59 0.65 0.00 -0.75 0.00 0.00 64.21 66.30 1ug1 n SER 91 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42