#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 -0.44 -0.17 1.61 0.01 -1.26 -5.03 113.70 108.42 1ug1 s SER 2 Ca 0.00 -1.13 -0.14 0.00 1.31 0.00 0.00 55.95 55.99 1ug1 s SER 2 Cb 0.00 1.39 -0.05 0.00 0.21 0.00 0.00 66.02 67.57 1ug1 s SER 2 CO 0.00 -0.20 -0.28 -1.54 0.41 0.00 0.00 173.24 171.63 1ug1 n SER 3 N 4.32 1.89 0.27 2.44 3.41 -1.26 -4.10 113.62 120.59 1ug1 n SER 3 Ca 0.11 0.45 -0.15 0.00 -0.26 0.00 0.00 58.87 59.02 1ug1 n SER 3 Cb 0.52 -0.80 -0.08 0.00 -0.26 0.00 0.00 64.21 63.59 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 -1.00 -0.70 -0.82 5.00 0.00 -1.98 -0.63 103.07 102.94 1ug1 h GLY 4 Ca -0.02 0.26 0.18 0.00 0.00 0.00 0.00 47.33 47.75 1ug1 h GLY 4 CO -0.01 -0.26 -0.23 0.23 0.00 0.00 0.00 176.54 176.27 1ug1 h SER 5 N -0.85 -0.86 -0.24 0.19 0.87 -1.97 0.59 113.55 111.28 1ug1 h SER 5 Ca -0.07 0.27 -0.02 0.00 -1.23 0.00 0.00 61.79 60.75 1ug1 h SER 5 Cb 0.59 0.57 -0.01 0.00 -0.44 0.00 0.00 62.40 63.10 1ug1 h SER 5 CO 0.11 -0.30 0.09 0.77 -0.53 0.00 0.00 176.83 176.98 1ug1 h SER 6 N -0.00 0.34 -1.10 6.23 4.64 -1.68 -1.61 113.55 120.36 1ug1 h SER 6 Ca 0.43 -0.17 0.32 0.00 -0.47 0.00 0.00 61.79 61.90 1ug1 h SER 6 Cb 0.66 -0.09 -0.05 0.00 -0.31 0.00 0.00 62.40 62.62 1ug1 h SER 6 CO -0.94 0.42 0.79 1.23 -0.87 0.00 0.00 176.83 177.46 1ug1 h GLY 7 N 0.24 0.05 1.40 -0.77 0.00 0.17 1.74 103.07 105.90 1ug1 h GLY 7 Ca 0.08 -0.01 -0.16 0.00 0.00 0.00 0.00 47.33 47.24 1ug1 h GLY 7 CO -0.01 -0.01 -1.10 0.00 0.00 0.00 0.00 176.54 175.43 1ug1 h ALA 8 N 1.46 0.64 0.07 3.60 0.00 -0.48 -3.31 119.26 121.24 1ug1 h ALA 8 Ca 0.53 -0.77 -0.25 0.00 0.00 0.00 0.00 54.91 54.42 1ug1 h ALA 8 Cb 2.08 0.14 -0.01 0.00 0.00 0.00 0.00 17.79 20.00 1ug1 h ALA 8 CO -0.02 0.90 -1.17 0.77 0.00 0.00 0.00 179.25 179.73 1ug1 h SER 9 N 0.00 0.25 -0.65 0.00 0.02 0.29 -3.20 113.55 110.26 1ug1 h SER 9 Ca -0.11 -0.27 0.19 0.00 -0.84 0.00 0.00 61.79 60.76 1ug1 h SER 9 Cb 1.56 -0.08 -0.03 0.00 0.14 0.00 0.00 62.40 64.00 1ug1 h SER 9 CO 0.06 1.21 0.62 -0.07 -1.14 0.00 0.00 176.83 177.51 1ug1 h LEU 10 N 0.04 0.00 -0.81 5.07 3.38 0.14 1.73 115.31 124.86 1ug1 h LEU 10 Ca -0.09 0.00 -0.12 0.00 0.09 0.00 0.00 57.88 57.76 1ug1 h LEU 10 Cb 1.90 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 42.63 1ug1 h LEU 10 CO 0.17 0.00 -0.37 -0.07 0.09 0.00 0.00 178.44 178.26 1ug1 h LEU 11 N 0.00 0.48 0.12 1.67 3.38 -1.72 0.12 115.31 119.37 1ug1 h LEU 11 Ca 0.31 -0.20 -0.36 0.00 0.09 0.00 0.00 57.88 57.72 1ug1 h LEU 11 Cb 1.54 -0.13 -0.02 0.00 0.09 0.00 0.00 40.66 42.14 1ug1 h LEU 11 CO -0.00 0.81 -1.99 0.00 0.09 0.00 0.00 178.44 177.34 1ug1 n ALA 12 N -2.49 0.91 0.21 1.53 0.00 0.48 -4.30 120.51 116.85 1ug1 n ALA 12 Ca -0.01 -0.60 -0.15 0.00 0.00 0.00 0.00 53.44 52.68 1ug1 n ALA 12 Cb 0.48 -0.68 -0.08 0.00 0.00 0.00 0.00 19.45 19.17 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 0.07 -0.45 -6.31 0.00 2.47 0.17 -3.44 114.38 106.90 1ug1 h ARG 13 Ca -0.42 0.03 -0.59 0.00 -1.26 0.00 0.00 59.98 57.74 1ug1 h ARG 13 Cb 2.03 0.10 -0.11 0.00 -1.65 0.00 0.00 29.97 30.34 1ug1 h ARG 13 CO 0.09 -0.30 -0.67 0.71 0.56 0.00 0.00 179.97 180.36 1ug1 s TYR 14 N -6.12 2.75 0.94 3.04 1.51 0.43 -5.05 117.35 114.85 1ug1 s TYR 14 Ca -0.15 -0.19 -0.13 0.00 -1.01 0.00 0.00 57.07 55.59 1ug1 s TYR 14 Cb 0.05 -1.29 0.16 0.00 -0.11 0.00 0.00 41.96 40.76 1ug1 s TYR 14 CO 0.64 0.55 1.15 -1.25 -1.11 0.00 0.00 175.55 175.54 1ug1 s PRO 15 N -3.20 0.90 0.35 -1.71 0.04 -1.26 -4.35 135.00 125.77 1ug1 s PRO 15 Ca 0.28 0.19 0.18 0.00 0.04 0.00 0.00 61.00 61.70 1ug1 s PRO 15 Cb -0.08 -1.82 0.49 0.00 0.04 0.00 0.00 34.50 33.13 1ug1 s PRO 15 CO 0.18 -2.34 1.64 -1.00 0.04 0.00 0.00 177.00 175.53 1ug1 h PRO 16 N -1.60 0.00 0.00 0.56 0.13 -1.93 -1.71 132.00 127.45 1ug1 h PRO 16 Ca -0.49 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.64 1ug1 h PRO 16 Cb 1.32 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.45 1ug1 h PRO 16 CO 0.57 0.40 0.00 -0.85 -0.23 0.00 0.00 178.00 177.89 1ug1 n GLU 17 N -3.39 0.63 -0.21 0.86 0.28 -1.26 -2.80 120.64 114.75 1ug1 n GLU 17 Ca 0.01 0.01 0.02 0.00 -0.16 0.00 0.00 57.16 57.04 1ug1 n GLU 17 Cb 0.58 -1.50 0.03 0.00 1.43 0.00 0.00 31.44 31.98 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 0.72 -3.49 3.44 5.02 -1.02 -5.01 118.16 116.64 1ug1 n LYS 18 Ca 0.17 -1.33 -0.42 0.00 -2.02 0.00 0.00 58.31 54.72 1ug1 n LYS 18 Cb 0.18 -0.81 -0.10 0.00 -0.02 0.00 0.00 35.03 34.28 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 -0.82 4.96 0.02 -0.35 1.43 -0.67 0.12 118.68 123.38 1ug1 s LEU 19 Ca 0.08 -0.85 0.05 0.00 -1.03 0.00 0.00 54.13 52.38 1ug1 s LEU 19 Cb 0.07 -2.14 -0.02 0.00 0.03 0.00 0.00 46.19 44.13 1ug1 s LEU 19 CO 0.01 -0.41 -0.16 -0.36 0.23 0.00 0.00 176.35 175.66 1ug1 s PHE 20 N 1.67 1.42 0.39 0.29 0.08 0.22 -0.74 117.98 121.31 1ug1 s PHE 20 Ca 0.05 -0.33 0.08 0.00 0.12 0.00 0.00 56.93 56.85 1ug1 s PHE 20 Cb -0.19 -0.87 -0.03 0.00 -0.57 0.00 0.00 43.02 41.37 1ug1 s PHE 20 CO 0.10 0.03 0.31 -1.14 -0.10 0.00 0.00 175.22 174.42 1ug1 s GLN 21 N -0.89 2.52 -0.46 0.44 0.74 0.90 -1.16 119.66 121.75 1ug1 s GLN 21 Ca 0.04 -1.52 -0.27 0.00 0.05 0.00 0.00 55.36 53.67 1ug1 s GLN 21 Cb -0.07 -2.33 0.03 0.00 1.10 0.00 0.00 33.01 31.73 1ug1 s GLN 21 CO 0.01 -0.09 0.99 0.00 -0.55 0.00 0.00 175.29 175.65 1ug1 s ALA 22 N -2.45 3.22 0.23 1.58 0.00 -0.96 0.26 121.76 123.64 1ug1 s ALA 22 Ca 0.45 -0.69 -0.06 0.00 0.00 0.00 0.00 51.96 51.65 1ug1 s ALA 22 Cb -0.03 -3.72 0.37 0.00 0.00 0.00 0.00 23.12 19.75 1ug1 s ALA 22 CO 0.26 -2.11 1.75 0.93 0.00 0.00 0.00 175.76 176.60 1ug1 h GLU 23 N 9.11 0.47 -4.44 0.00 5.08 -0.42 -3.38 114.58 120.99 1ug1 h GLU 23 Ca -0.24 -0.03 -0.32 0.00 -1.00 0.00 0.00 59.36 57.78 1ug1 h GLU 23 Cb 1.07 -0.11 -0.11 0.00 0.50 0.00 0.00 28.75 30.10 1ug1 h GLU 23 CO 1.06 0.31 -0.37 -0.98 -1.00 0.00 0.00 179.01 178.02 1ug1 s ARG 24 N -6.05 1.69 -0.53 2.33 1.70 -1.25 -4.86 118.95 111.97 1ug1 s ARG 24 Ca -0.13 -1.78 -0.26 0.00 -0.47 0.00 0.00 55.73 53.09 1ug1 s ARG 24 Cb 0.19 0.37 -0.04 0.00 -0.57 0.00 0.00 34.95 34.90 1ug1 s ARG 24 CO 0.76 -0.65 2.08 -0.80 -1.08 0.00 0.00 175.30 175.61 1ug1 s ASN 25 N -3.25 4.99 0.14 -2.89 0.02 -1.26 -3.68 114.94 109.01 1ug1 s ASN 25 Ca 0.35 0.75 -0.24 0.00 -1.02 0.00 0.00 52.86 52.70 1ug1 s ASN 25 Cb 0.02 -2.52 -0.08 0.00 0.02 0.00 0.00 41.25 38.70 1ug1 s ASN 25 CO 0.20 -2.52 0.72 0.12 0.02 0.00 0.00 177.10 175.64 1ug1 s PHE 26 N 10.14 3.88 -0.13 2.20 2.19 -0.73 -4.94 117.98 130.60 1ug1 s PHE 26 Ca 0.81 1.53 0.02 0.00 0.33 0.00 0.00 56.93 59.62 1ug1 s PHE 26 Cb -0.16 -2.70 -0.00 0.00 -1.31 0.00 0.00 43.02 38.85 1ug1 s PHE 26 CO 0.24 0.53 -0.19 0.54 1.83 0.00 0.00 175.22 178.17 1ug1 s ASN 27 N -1.10 3.48 0.09 6.13 4.22 -1.26 -1.53 114.94 124.96 1ug1 s ASN 27 Ca 0.34 -0.48 -0.31 0.00 -2.14 0.00 0.00 52.86 50.27 1ug1 s ASN 27 Cb -0.22 -1.51 -0.09 0.00 1.28 0.00 0.00 41.25 40.71 1ug1 s ASN 27 CO 0.24 0.14 1.81 0.00 -2.04 0.00 0.00 177.10 177.24 1ug1 s ALA 28 N 0.50 3.71 -0.17 3.54 0.00 -1.26 -4.86 121.76 123.23 1ug1 s ALA 28 Ca -0.12 1.35 -0.02 0.00 0.00 0.00 0.00 51.96 53.17 1ug1 s ALA 28 Cb -0.17 -3.76 -0.10 0.00 0.00 0.00 0.00 23.12 19.10 1ug1 s ALA 28 CO 0.05 -1.26 -0.17 0.00 0.00 0.00 0.00 175.76 174.37 1ug1 n ALA 29 N 6.04 1.72 -2.91 0.00 0.00 -1.26 -4.92 120.51 119.18 1ug1 n ALA 29 Ca 0.18 -0.70 -0.11 0.00 0.00 0.00 0.00 53.44 52.81 1ug1 n ALA 29 Cb 0.39 0.17 0.03 0.00 0.00 0.00 0.00 19.45 20.05 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 -3.25 0.73 0.19 0.00 6.02 -1.26 -4.98 117.38 114.82 1ug1 n GLN 30 Ca -0.31 -1.36 0.12 0.00 -0.01 0.00 0.00 57.00 55.44 1ug1 n GLN 30 Cb 0.79 -0.14 0.13 0.00 1.02 0.00 0.00 30.24 32.04 1ug1 n GLN 30 CO 0.00 0.00 0.00 0.22 -1.01 0.00 0.00 177.06 176.27 1ug1 h ASP 31 N -0.01 0.00 0.35 1.08 1.82 -2.00 -3.09 116.42 114.57 1ug1 h ASP 31 Ca -0.13 -0.00 0.00 0.00 -0.39 0.00 0.00 57.03 56.51 1ug1 h ASP 31 Cb 0.55 0.00 0.00 0.00 0.68 0.00 0.00 39.33 40.56 1ug1 h ASP 31 CO 0.17 0.00 -0.66 0.18 -1.61 0.00 0.00 179.24 177.32 1ug1 n LEU 32 N -2.96 0.65 -4.83 2.28 4.77 -1.26 -4.88 117.00 110.77 1ug1 n LEU 32 Ca 0.03 -0.15 -0.37 0.00 -0.03 0.00 0.00 56.01 55.49 1ug1 n LEU 32 Cb 0.53 -0.17 -0.06 0.00 -2.33 0.00 0.00 43.42 41.39 1ug1 n LEU 32 CO 0.35 0.16 0.19 -1.81 -1.33 0.00 0.00 177.39 174.96 1ug1 s ASP 33 N -3.02 6.87 -0.02 -1.43 1.11 -1.17 0.18 116.67 119.19 1ug1 s ASP 33 Ca 0.10 1.07 0.02 0.00 0.18 0.00 0.00 52.55 53.92 1ug1 s ASP 33 Cb 0.17 -2.29 0.00 0.00 1.07 0.00 0.00 42.92 41.88 1ug1 s ASP 33 CO 0.75 0.22 -0.08 0.68 1.18 0.00 0.00 175.17 177.92 1ug1 s VAL 34 N -1.26 0.71 0.31 -1.27 -7.23 -1.26 -4.61 120.40 105.80 1ug1 s VAL 34 Ca 0.31 -0.33 -0.28 0.00 -1.81 0.00 0.00 61.98 59.87 1ug1 s VAL 34 Cb -0.17 -0.63 -0.13 0.00 0.56 0.00 0.00 36.38 36.01 1ug1 s VAL 34 CO 0.17 0.22 1.16 -1.20 -0.31 0.00 0.00 175.10 175.15 1ug1 n SER 35 N 3.26 2.05 -3.99 4.85 7.64 -1.26 -4.42 113.62 121.75 1ug1 n SER 35 Ca -0.18 1.19 -0.09 0.00 1.01 0.00 0.00 58.87 60.81 1ug1 n SER 35 Cb 0.55 -1.39 -0.10 0.00 -1.01 0.00 0.00 64.21 62.25 1ug1 n SER 35 CO 0.00 0.00 0.00 -0.76 -3.01 0.00 0.00 175.04 171.27 1ug1 s LEU 36 N -0.29 2.19 -0.13 -3.43 1.43 -0.58 -4.94 118.68 112.93 1ug1 s LEU 36 Ca 0.57 -0.59 -0.07 0.00 -1.03 0.00 0.00 54.13 53.02 1ug1 s LEU 36 Cb -0.64 0.23 -0.04 0.00 0.03 0.00 0.00 46.19 45.77 1ug1 s LEU 36 CO 0.61 -0.39 0.12 -0.76 0.23 0.00 0.00 176.35 176.15 1ug1 s LEU 37 N -1.85 4.25 0.65 1.79 1.43 -1.26 -1.77 118.68 121.92 1ug1 s LEU 37 Ca -0.10 0.39 0.21 0.00 -1.03 0.00 0.00 54.13 53.60 1ug1 s LEU 37 Cb -0.05 -2.04 1.08 0.00 0.03 0.00 0.00 46.19 45.21 1ug1 s LEU 37 CO -0.03 0.37 1.60 1.05 0.23 0.00 0.00 176.35 179.57 1ug1 h GLU 38 N 5.25 0.00 0.00 1.70 4.11 -1.73 1.59 114.58 125.50 1ug1 h GLU 38 Ca -0.52 0.00 -0.19 0.00 0.07 0.00 0.00 59.36 58.72 1ug1 h GLU 38 Cb 1.21 0.00 -0.03 0.00 0.50 0.00 0.00 28.75 30.43 1ug1 h GLU 38 CO 0.60 0.00 -1.90 0.41 0.07 0.00 0.00 179.01 178.19 1ug1 n GLY 39 N -1.38 -1.08 3.67 1.06 0.00 -1.26 -4.02 105.19 102.19 1ug1 n GLY 39 Ca 0.02 -0.31 -0.43 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 -2.67 2.47 -4.68 1.61 8.00 0.54 -4.79 116.55 117.04 1ug1 n ASP 40 Ca -0.16 1.19 -0.29 0.00 0.71 0.00 0.00 54.79 56.24 1ug1 n ASP 40 Cb 0.87 -1.43 -0.08 0.00 -0.02 0.00 0.00 41.12 40.46 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 -0.54 3.40 0.14 0.64 1.98 -1.26 -2.26 118.68 120.78 1ug1 s LEU 41 Ca 0.58 -0.25 -0.12 0.00 -2.89 0.00 0.00 54.13 51.45 1ug1 s LEU 41 Cb -0.61 -2.12 0.01 0.00 0.66 0.00 0.00 46.19 44.13 1ug1 s LEU 41 CO 0.60 0.15 0.33 0.68 -1.89 0.00 0.00 176.35 176.22 1ug1 s VAL 42 N -1.42 0.08 -0.27 1.68 -7.23 -0.31 -4.72 120.40 108.23 1ug1 s VAL 42 Ca 0.26 -0.99 0.02 0.00 -1.81 0.00 0.00 61.98 59.47 1ug1 s VAL 42 Cb -0.11 -1.46 0.07 0.00 0.56 0.00 0.00 36.38 35.44 1ug1 s VAL 42 CO 0.18 -0.37 -0.06 -0.83 -0.31 0.00 0.00 175.10 173.71 1ug1 s GLY 43 N -2.87 1.56 -0.01 2.32 0.00 -1.25 -0.61 107.32 106.46 1ug1 s GLY 43 Ca 0.08 -1.75 -0.40 0.00 0.00 0.00 0.00 44.72 42.66 1ug1 s GLY 43 CO -0.07 0.79 1.16 -0.62 0.00 0.00 0.00 173.10 174.36 1ug1 n VAL 44 N 4.49 0.00 -0.04 1.40 0.31 0.33 -4.06 118.33 120.78 1ug1 n VAL 44 Ca -0.10 -0.00 -0.05 0.00 -0.01 0.00 0.00 64.34 64.17 1ug1 n VAL 44 Cb 0.43 -0.21 -0.02 0.00 -0.91 0.00 0.00 33.84 33.13 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 1.86 1.32 -4.97 2.52 5.41 0.31 -4.87 119.36 120.95 1ug1 n ILE 45 Ca 0.20 0.25 -0.32 0.00 1.00 0.00 0.00 62.75 63.87 1ug1 n ILE 45 Cb 0.10 -2.02 -0.15 0.00 -0.71 0.00 0.00 39.64 36.86 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 -2.48 2.99 -0.26 0.38 1.02 -0.99 -4.99 119.74 115.41 1ug1 s LYS 46 Ca -0.17 -0.76 0.04 0.00 0.02 0.00 0.00 55.97 55.09 1ug1 s LYS 46 Cb 0.02 -2.43 0.46 0.00 -0.52 0.00 0.00 37.83 35.36 1ug1 s LYS 46 CO 0.25 0.32 1.53 1.63 -0.92 0.00 0.00 175.35 178.17 1ug1 n LYS 47 N 3.17 2.19 -3.62 1.68 5.02 -1.26 -0.83 118.16 124.51 1ug1 n LYS 47 Ca -0.18 -1.97 -0.06 0.00 -2.02 0.00 0.00 58.31 54.09 1ug1 n LYS 47 Cb 0.52 -1.82 -0.05 0.00 -0.02 0.00 0.00 35.03 33.67 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 -2.14 0.28 0.52 1.97 0.00 -1.26 -4.64 119.74 114.47 1ug1 s LYS 48 Ca 0.37 0.11 -0.10 0.00 0.00 0.00 0.00 55.97 56.35 1ug1 s LYS 48 Cb 0.30 0.13 -0.05 0.00 0.00 0.00 0.00 37.83 38.21 1ug1 s LYS 48 CO 0.08 -0.08 0.89 -0.51 0.00 0.00 0.00 175.35 175.73 1ug1 s ASP 49 N -0.82 6.36 -1.23 0.03 1.01 -0.33 -4.69 116.67 117.01 1ug1 s ASP 49 Ca 0.05 1.22 -0.08 0.00 0.71 0.00 0.00 52.55 54.45 1ug1 s ASP 49 Cb -0.02 -2.37 -0.07 0.00 1.01 0.00 0.00 42.92 41.47 1ug1 s ASP 49 CO -0.05 -0.64 2.48 -0.81 0.21 0.00 0.00 175.17 176.36 1ug1 n PRO 50 N -2.12 2.79 0.00 8.23 -0.04 -1.26 -2.77 135.00 139.82 1ug1 n PRO 50 Ca 0.04 -1.79 0.00 0.00 -0.04 0.00 0.00 63.50 61.71 1ug1 n PRO 50 Cb 0.54 -2.61 0.00 0.00 -0.04 0.00 0.00 33.50 31.39 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 3.97 0.00 0.00 0.54 2.81 -1.26 -5.06 117.12 118.12 1ug1 n MET 51 Ca 0.59 0.00 0.00 0.00 -1.81 0.00 0.00 57.70 56.48 1ug1 n MET 51 Cb 0.18 0.00 0.00 0.00 -0.71 0.00 0.00 33.22 32.69 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 -1.17 -0.09 2.68 3.03 0.00 -1.12 -5.15 105.19 103.37 1ug1 n GLY 52 Ca 0.00 -0.40 -0.22 0.00 0.00 0.00 0.00 46.02 45.40 1ug1 n GLY 52 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1ug1 s SER 53 N 0.00 1.91 0.19 1.61 0.15 -1.26 -4.97 113.70 111.34 1ug1 s SER 53 Ca 0.00 -0.45 0.21 0.00 0.70 0.00 0.00 55.95 56.41 1ug1 s SER 53 Cb 0.00 0.07 -0.00 0.00 -1.71 0.00 0.00 66.02 64.37 1ug1 s SER 53 CO 0.00 -0.34 1.05 0.06 1.20 0.00 0.00 173.24 175.20 1ug1 h GLN 54 N 8.36 0.00 -0.29 5.44 3.07 -1.93 -0.86 115.11 128.90 1ug1 h GLN 54 Ca -0.16 0.00 0.00 0.00 0.09 0.00 0.00 58.65 58.58 1ug1 h GLN 54 Cb 1.14 0.00 -0.01 0.00 0.08 0.00 0.00 27.48 28.69 1ug1 h GLN 54 CO 0.29 0.06 0.19 -0.91 0.09 0.00 0.00 178.83 178.56 1ug1 h ASN 55 N 0.00 0.33 -3.33 0.06 4.21 -1.94 -3.40 115.58 111.51 1ug1 h ASN 55 Ca -0.03 -0.01 -0.64 0.00 1.21 0.00 0.00 56.30 56.83 1ug1 h ASN 55 Cb 1.12 -0.08 -0.21 0.00 -1.12 0.00 0.00 38.32 38.02 1ug1 h ASN 55 CO 0.01 0.24 -0.67 -0.60 -1.29 0.00 0.00 177.43 175.12 1ug1 s ARG 56 N -5.37 3.58 0.14 0.81 3.52 -1.25 -3.95 118.95 116.45 1ug1 s ARG 56 Ca -0.07 -0.52 0.09 0.00 -0.13 0.00 0.00 55.73 55.10 1ug1 s ARG 56 Cb 0.17 -2.88 -0.04 0.00 -1.56 0.00 0.00 34.95 30.64 1ug1 s ARG 56 CO 0.71 0.29 -0.14 -1.58 -0.81 0.00 0.00 175.30 173.78 1ug1 s TRP 57 N 0.23 2.60 -0.14 5.12 0.52 -0.62 -3.67 118.94 122.97 1ug1 s TRP 57 Ca -0.03 -0.23 -0.12 0.00 0.02 0.00 0.00 56.10 55.74 1ug1 s TRP 57 Cb -0.14 -1.33 -0.05 0.00 -1.15 0.00 0.00 33.47 30.81 1ug1 s TRP 57 CO 0.03 0.45 0.25 -1.17 0.02 0.00 0.00 176.95 176.52 1ug1 s LEU 58 N -2.44 4.28 0.15 2.99 1.98 -0.01 -1.48 118.68 124.15 1ug1 s LEU 58 Ca 0.21 0.49 0.01 0.00 -2.89 0.00 0.00 54.13 51.95 1ug1 s LEU 58 Cb -0.10 -2.29 -0.04 0.00 0.66 0.00 0.00 46.19 44.42 1ug1 s LEU 58 CO 0.13 0.19 0.02 0.27 -1.89 0.00 0.00 176.35 175.07 1ug1 s ILE 59 N 0.04 0.43 -0.10 6.68 -5.25 -0.06 -0.53 121.20 122.40 1ug1 s ILE 59 Ca 0.15 -1.94 0.03 0.00 -0.99 0.00 0.00 60.65 57.90 1ug1 s ILE 59 Cb -0.13 -2.04 -0.01 0.00 2.95 0.00 0.00 42.46 43.24 1ug1 s ILE 59 CO 0.04 -0.52 -0.21 -0.62 -1.79 0.00 0.00 174.94 171.84 1ug1 s ASP 60 N -3.11 3.36 -0.52 4.36 -1.08 -1.26 -1.09 116.67 117.34 1ug1 s ASP 60 Ca 0.23 -0.49 -0.00 0.00 -0.52 0.00 0.00 52.55 51.77 1ug1 s ASP 60 Cb 0.07 -1.41 0.43 0.00 -1.46 0.00 0.00 42.92 40.55 1ug1 s ASP 60 CO 0.02 0.17 1.97 -0.46 0.52 0.00 0.00 175.17 177.39 1ug1 n ASN 61 N 3.46 6.37 -1.65 -0.34 6.94 -0.99 -3.80 115.26 125.25 1ug1 n ASN 61 Ca -0.19 -3.53 -0.14 0.00 -0.02 0.00 0.00 54.58 50.71 1ug1 n ASN 61 Cb 0.53 -0.95 -0.05 0.00 -2.36 0.00 0.00 39.78 36.96 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 -0.65 0.88 2.01 4.83 0.00 -1.26 -4.50 105.19 106.49 1ug1 n GLY 62 Ca 0.53 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.55 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 -2.30 0.00 -3.73 1.61 0.31 -1.26 -4.97 118.33 107.99 1ug1 n VAL 63 Ca -0.14 0.00 -0.02 0.00 -0.01 0.00 0.00 64.34 64.16 1ug1 n VAL 63 Cb 0.50 -0.43 -0.01 0.00 -0.91 0.00 0.00 33.84 32.99 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 -2.75 0.00 -3.90 2.52 5.66 -1.26 -5.14 114.28 109.40 1ug1 n THR 64 Ca 0.00 -0.27 -0.35 0.00 -3.05 0.00 0.00 64.05 60.37 1ug1 n THR 64 Cb 0.00 0.16 -0.13 0.00 -1.55 0.00 0.00 70.33 68.81 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 -2.13 3.49 0.16 1.09 1.02 -1.26 -2.34 119.74 119.76 1ug1 s LYS 65 Ca 0.04 -0.57 0.08 0.00 0.02 0.00 0.00 55.97 55.54 1ug1 s LYS 65 Cb -0.00 -3.10 -0.04 0.00 -0.52 0.00 0.00 37.83 34.17 1ug1 s LYS 65 CO 0.03 -0.16 -0.17 0.20 -0.92 0.00 0.00 175.35 174.33 1ug1 s GLY 66 N 1.43 1.32 -0.19 -3.33 0.00 -0.25 -4.87 107.32 101.43 1ug1 s GLY 66 Ca 0.05 -1.46 -0.02 0.00 0.00 0.00 0.00 44.72 43.29 1ug1 s GLY 66 CO -0.01 -1.51 -0.08 -1.36 0.00 0.00 0.00 173.10 170.14 1ug1 s PHE 67 N -2.16 2.91 0.03 1.90 0.40 0.48 -0.88 117.98 120.66 1ug1 s PHE 67 Ca 0.15 -0.90 -0.04 0.00 -0.60 0.00 0.00 56.93 55.54 1ug1 s PHE 67 Cb -0.05 -2.01 -0.01 0.00 0.51 0.00 0.00 43.02 41.45 1ug1 s PHE 67 CO 0.06 -0.46 0.07 0.14 0.70 0.00 0.00 175.22 175.73 1ug1 s VAL 68 N 1.12 0.12 -0.08 -0.44 -7.23 -0.55 -4.24 120.40 109.11 1ug1 s VAL 68 Ca 0.01 -1.02 -0.30 0.00 -1.81 0.00 0.00 61.98 58.87 1ug1 s VAL 68 Cb -0.15 -0.70 -0.03 0.00 0.56 0.00 0.00 36.38 36.07 1ug1 s VAL 68 CO -0.02 -0.56 1.14 -0.31 -0.31 0.00 0.00 175.10 175.05 1ug1 s TYR 69 N -2.18 3.28 0.52 2.82 2.02 -1.26 -1.58 117.35 120.96 1ug1 s TYR 69 Ca -0.09 1.32 0.47 0.00 -0.37 0.00 0.00 57.07 58.41 1ug1 s TYR 69 Cb -0.04 -3.35 1.64 0.00 -0.40 0.00 0.00 41.96 39.80 1ug1 s TYR 69 CO -0.03 -0.99 1.48 -1.13 -1.57 0.00 0.00 175.55 173.30 1ug1 n SER 70 N 5.20 0.01 -0.03 2.29 3.41 -1.25 0.12 113.62 123.36 1ug1 n SER 70 Ca 0.10 0.95 -0.09 0.00 -0.26 0.00 0.00 58.87 59.58 1ug1 n SER 70 Cb 0.47 -0.48 -0.02 0.00 -0.26 0.00 0.00 64.21 63.92 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 -0.76 0.28 4.04 0.02 -1.89 0.53 113.55 115.78 1ug1 h SER 71 Ca 0.89 0.13 0.00 0.00 -0.84 0.00 0.00 61.79 61.97 1ug1 h SER 71 Cb 3.56 0.35 0.00 0.00 0.14 0.00 0.00 62.40 66.45 1ug1 h SER 71 CO -0.03 -0.28 0.00 0.49 -1.14 0.00 0.00 176.83 175.87 1ug1 n PHE 72 N -5.37 0.00 -4.21 3.45 3.72 0.33 -4.66 117.46 110.72 1ug1 n PHE 72 Ca -0.02 0.00 -0.24 0.00 -0.05 0.00 0.00 57.45 57.14 1ug1 n PHE 72 Cb 0.29 -0.37 -0.07 0.00 -0.94 0.00 0.00 39.48 38.39 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 -2.73 3.39 0.08 4.37 1.43 0.19 0.25 118.68 125.66 1ug1 s LEU 73 Ca 0.09 -0.44 0.06 0.00 -1.03 0.00 0.00 54.13 52.80 1ug1 s LEU 73 Cb 0.08 -1.97 -0.03 0.00 0.03 0.00 0.00 46.19 44.29 1ug1 s LEU 73 CO 0.19 0.03 -0.15 -1.59 0.23 0.00 0.00 176.35 175.06 1ug1 s LYS 74 N -3.39 0.89 -0.63 1.70 -2.85 0.14 -4.70 119.74 110.90 1ug1 s LYS 74 Ca 0.30 -1.04 -0.27 0.00 -1.00 0.00 0.00 55.97 53.96 1ug1 s LYS 74 Cb -0.08 -0.89 0.01 0.00 -2.06 0.00 0.00 37.83 34.80 1ug1 s LYS 74 CO 0.21 0.19 1.54 -1.25 0.10 0.00 0.00 175.35 176.14 1ug1 s PRO 75 N -1.97 3.02 0.95 1.78 0.04 -1.26 -0.07 135.00 137.50 1ug1 s PRO 75 Ca 0.01 0.31 -0.12 0.00 0.04 0.00 0.00 61.00 61.24 1ug1 s PRO 75 Cb -0.09 -4.24 0.16 0.00 0.04 0.00 0.00 34.50 30.38 1ug1 s PRO 75 CO 0.03 -2.29 0.34 0.98 0.04 0.00 0.00 177.00 176.09 1ug1 n TYR 76 N 10.67 -2.35 -3.15 0.56 9.36 0.08 -4.92 117.16 127.41 1ug1 n TYR 76 Ca 0.12 0.03 0.04 0.00 3.32 0.00 0.00 57.90 61.41 1ug1 n TYR 76 Cb 0.50 -1.37 -0.00 0.00 -0.63 0.00 0.00 39.34 37.84 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 -1.92 -1.36 0.00 2.98 -0.87 -1.26 -4.98 114.94 107.53 1ug1 s ASN 77 Ca 0.31 0.15 0.19 0.00 -1.57 0.00 0.00 52.86 51.94 1ug1 s ASN 77 Cb -0.05 1.86 1.11 0.00 -0.02 0.00 0.00 41.25 44.15 1ug1 s ASN 77 CO 0.28 -0.25 1.56 -0.81 -2.57 0.00 0.00 177.10 175.31 1ug1 n PRO 78 N 5.33 0.75 -1.48 -0.60 -0.04 -1.26 -4.81 135.00 132.89 1ug1 n PRO 78 Ca 0.06 0.00 -0.43 0.00 -0.04 0.00 0.00 63.50 63.09 1ug1 n PRO 78 Cb 0.55 -1.39 -0.11 0.00 -0.04 0.00 0.00 33.50 32.52 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 -0.89 0.42 -0.09 0.54 1.74 -1.26 -4.75 116.66 112.37 1ug1 n ARG 79 Ca 0.14 0.04 -0.12 0.00 -0.77 0.00 0.00 57.85 57.14 1ug1 n ARG 79 Cb 0.06 -2.12 -0.05 0.00 -1.02 0.00 0.00 32.46 29.34 1ug1 n ARG 79 CO 0.00 0.00 0.00 -2.13 -1.52 0.00 0.00 177.63 173.98 1ug1 n ARG 80 N 8.48 0.51 -0.39 5.56 0.63 -1.26 -4.04 116.66 126.15 1ug1 n ARG 80 Ca 0.54 0.41 -0.07 0.00 -0.92 0.00 0.00 57.85 57.81 1ug1 n ARG 80 Cb 0.18 -1.60 -0.04 0.00 0.45 0.00 0.00 32.46 31.45 1ug1 n ARG 80 CO 0.00 0.00 0.00 0.77 -2.51 0.00 0.00 177.63 175.89 1ug1 h SER 81 N -1.00 -1.82 -2.51 6.15 0.02 -2.02 -0.31 113.55 112.06 1ug1 h SER 81 Ca -0.15 0.32 -0.81 0.00 -0.84 0.00 0.00 61.79 60.32 1ug1 h SER 81 Cb 0.92 0.86 -0.26 0.00 0.14 0.00 0.00 62.40 64.06 1ug1 h SER 81 CO -0.09 -0.26 1.01 1.41 -1.14 0.00 0.00 176.83 177.76 1ug1 n HIS 82 N -5.35 2.49 0.05 3.45 8.25 -1.26 -4.82 115.22 118.02 1ug1 n HIS 82 Ca 0.05 -2.58 -0.13 0.00 -0.26 0.00 0.00 57.72 54.80 1ug1 n HIS 82 Cb 0.33 -1.28 -0.07 0.00 1.12 0.00 0.00 29.99 30.09 1ug1 n HIS 82 CO 0.00 0.00 0.00 0.66 0.64 0.00 0.00 176.34 177.64 1ug1 h SER 83 N 4.90 -1.33 -5.33 0.41 4.64 -1.19 -3.48 113.55 112.17 1ug1 h SER 83 Ca 0.37 0.16 0.00 0.00 -0.47 0.00 0.00 61.79 61.85 1ug1 h SER 83 Cb 0.48 0.52 -0.04 0.00 -0.31 0.00 0.00 62.40 63.05 1ug1 h SER 83 CO 1.29 -0.46 -1.12 0.47 -0.87 0.00 0.00 176.83 176.14 1ug1 n ASP 84 N -5.45 -5.42 0.20 4.97 9.92 -1.26 -4.98 116.55 114.53 1ug1 n ASP 84 Ca -0.06 1.25 0.00 0.00 -0.53 0.00 0.00 54.79 55.45 1ug1 n ASP 84 Cb 0.37 -4.57 0.00 0.00 -0.64 0.00 0.00 41.12 36.28 1ug1 n ASP 84 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 1ug1 n ALA 85 N 1.24 0.00 -2.50 2.24 0.00 -1.26 -5.13 120.51 115.10 1ug1 n ALA 85 Ca -0.14 0.00 -0.04 0.00 0.00 0.00 0.00 53.44 53.27 1ug1 n ALA 85 Cb 0.27 0.00 -0.03 0.00 0.00 0.00 0.00 19.45 19.69 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 -3.38 -3.46 -4.06 0.00 7.64 -1.26 -5.04 113.62 104.06 1ug1 n SER 86 Ca 0.00 1.52 -0.22 0.00 1.01 0.00 0.00 58.87 61.18 1ug1 n SER 86 Cb 0.00 -5.23 -0.15 0.00 -1.01 0.00 0.00 64.21 57.82 1ug1 n SER 86 CO 0.00 0.00 0.00 -0.44 -3.01 0.00 0.00 175.04 171.59 1ug1 s SER 87 N -0.64 1.49 -0.16 6.43 0.01 -1.26 -5.13 113.70 114.44 1ug1 s SER 87 Ca -0.19 -0.23 0.01 0.00 1.31 0.00 0.00 55.95 56.84 1ug1 s SER 87 Cb 0.01 -0.29 0.01 0.00 0.21 0.00 0.00 66.02 65.95 1ug1 s SER 87 CO 0.52 0.12 -0.18 -0.83 0.41 0.00 0.00 173.24 173.28 1ug1 s GLY 88 N -0.06 1.42 0.40 3.44 0.00 -1.26 -5.11 107.32 106.16 1ug1 s GLY 88 Ca 0.00 -1.10 -0.24 0.00 0.00 0.00 0.00 44.72 43.38 1ug1 s GLY 88 CO 0.00 0.08 1.05 2.56 0.00 0.00 0.00 173.10 176.79 1ug1 s PRO 89 N 0.94 4.15 0.29 2.90 0.04 -1.26 -5.06 135.00 137.01 1ug1 s PRO 89 Ca -0.03 1.52 0.02 0.00 0.04 0.00 0.00 61.00 62.55 1ug1 s PRO 89 Cb -0.15 -2.54 -0.04 0.00 0.04 0.00 0.00 34.50 31.81 1ug1 s PRO 89 CO -0.03 -0.15 0.13 -1.54 0.04 0.00 0.00 177.00 175.44 1ug1 s SER 90 N -1.56 1.53 -0.03 6.66 1.04 -1.26 -5.10 113.70 114.98 1ug1 s SER 90 Ca 0.58 -1.49 -0.07 0.00 0.48 0.00 0.00 55.95 55.45 1ug1 s SER 90 Cb -0.22 0.28 -0.03 0.00 0.10 0.00 0.00 66.02 66.15 1ug1 s SER 90 CO 0.28 -0.81 -0.15 -0.24 0.98 0.00 0.00 173.24 173.30 1ug1 n SER 91 N -0.76 1.36 -0.34 7.02 2.88 -1.26 -5.36 113.62 117.16 1ug1 n SER 91 Ca -0.00 0.21 0.15 0.00 -1.33 0.00 0.00 58.87 57.89 1ug1 n SER 91 Cb 0.66 -0.48 0.65 0.00 -0.75 0.00 0.00 64.21 64.28 1ug1 n SER 91 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42