#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ug1 n SER 2 N 0.00 -1.62 0.14 1.61 2.88 -1.26 -4.89 113.62 110.49 1ug1 n SER 2 Ca 0.00 0.56 -0.12 0.00 -1.33 0.00 0.00 58.87 57.98 1ug1 n SER 2 Cb 0.00 1.65 -0.07 0.00 -0.75 0.00 0.00 64.21 65.04 1ug1 n SER 2 CO 0.00 0.00 0.00 0.28 -1.23 0.00 0.00 175.04 174.09 1ug1 h SER 3 N 0.00 -0.35 -0.09 -3.46 0.02 -1.96 -2.81 113.55 104.90 1ug1 h SER 3 Ca 0.00 -0.19 0.01 0.00 -0.84 0.00 0.00 61.79 60.77 1ug1 h SER 3 Cb 0.00 0.09 -0.01 0.00 0.14 0.00 0.00 62.40 62.62 1ug1 h SER 3 CO 0.00 0.09 -0.08 1.23 -1.14 0.00 0.00 176.83 176.93 1ug1 h GLY 4 N -0.90 -2.01 -0.87 -3.77 0.00 -1.99 0.34 103.07 93.88 1ug1 h GLY 4 Ca -0.04 0.91 0.12 0.00 0.00 0.00 0.00 47.33 48.32 1ug1 h GLY 4 CO 0.07 -0.72 -0.45 1.76 0.00 0.00 0.00 176.54 177.20 1ug1 h SER 5 N -0.04 -1.63 -0.88 0.19 0.02 -1.91 1.04 113.55 110.34 1ug1 h SER 5 Ca 0.01 0.30 0.18 0.00 -0.84 0.00 0.00 61.79 61.45 1ug1 h SER 5 Cb 0.08 0.79 -0.11 0.00 0.14 0.00 0.00 62.40 63.30 1ug1 h SER 5 CO -0.10 -0.28 0.43 -1.28 -1.14 0.00 0.00 176.83 174.45 1ug1 h SER 6 N -0.06 0.46 -0.15 3.07 0.87 -0.99 0.76 113.55 117.51 1ug1 h SER 6 Ca 0.26 0.12 0.04 0.00 -1.23 0.00 0.00 61.79 60.98 1ug1 h SER 6 Cb 0.54 0.06 -0.01 0.00 -0.44 0.00 0.00 62.40 62.56 1ug1 h SER 6 CO -0.90 0.12 0.41 1.23 -0.53 0.00 0.00 176.83 177.16 1ug1 h GLY 7 N 0.53 0.00 0.78 5.77 0.00 0.51 1.15 103.07 111.82 1ug1 h GLY 7 Ca 0.52 0.00 -0.17 0.00 0.00 0.00 0.00 47.33 47.68 1ug1 h GLY 7 CO -0.44 0.00 -1.57 0.00 0.00 0.00 0.00 176.54 174.53 1ug1 n ALA 8 N -2.02 1.97 -0.05 3.60 0.00 0.26 -4.08 120.51 120.20 1ug1 n ALA 8 Ca 0.01 -0.62 -0.16 0.00 0.00 0.00 0.00 53.44 52.67 1ug1 n ALA 8 Cb 0.50 -0.86 -0.06 0.00 0.00 0.00 0.00 19.45 19.04 1ug1 n ALA 8 CO 0.00 0.00 0.00 0.77 0.00 0.00 0.00 177.50 178.27 1ug1 h SER 9 N 0.00 0.96 -0.98 0.00 0.02 0.18 -3.00 113.55 110.72 1ug1 h SER 9 Ca -0.19 -0.59 0.24 0.00 -0.84 0.00 0.00 61.79 60.41 1ug1 h SER 9 Cb 1.59 -0.28 -0.08 0.00 0.14 0.00 0.00 62.40 63.78 1ug1 h SER 9 CO 0.04 1.38 0.65 -0.07 -1.14 0.00 0.00 176.83 177.68 1ug1 h LEU 10 N 0.59 0.38 -2.45 5.07 4.07 -1.10 1.98 115.31 123.85 1ug1 h LEU 10 Ca -0.02 0.05 0.01 0.00 0.08 0.00 0.00 57.88 58.00 1ug1 h LEU 10 Cb 1.29 -0.01 -0.00 0.00 1.08 0.00 0.00 40.66 43.02 1ug1 h LEU 10 CO 0.14 0.12 0.06 -0.07 -1.08 0.00 0.00 178.44 177.61 1ug1 h LEU 11 N 0.36 0.00 0.00 1.67 -0.00 -1.69 0.24 115.31 115.88 1ug1 h LEU 11 Ca 0.53 0.00 -0.31 0.00 -0.00 0.00 0.00 57.88 58.10 1ug1 h LEU 11 Cb 1.40 0.00 -0.05 0.00 -0.00 0.00 0.00 40.66 42.01 1ug1 h LEU 11 CO -0.21 0.00 -2.11 0.00 -0.00 0.00 0.00 178.44 176.12 1ug1 n ALA 12 N -2.29 1.63 0.13 1.53 0.00 0.54 -4.63 120.51 117.42 1ug1 n ALA 12 Ca -0.02 -0.81 -0.14 0.00 0.00 0.00 0.00 53.44 52.47 1ug1 n ALA 12 Cb 0.15 0.14 -0.07 0.00 0.00 0.00 0.00 19.45 19.67 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 -0.32 -0.59 -6.21 0.00 3.08 0.26 -3.43 114.38 107.17 1ug1 h ARG 13 Ca -0.47 0.04 -0.54 0.00 0.07 0.00 0.00 59.98 59.09 1ug1 h ARG 13 Cb 1.57 0.14 -0.06 0.00 0.08 0.00 0.00 29.97 31.69 1ug1 h ARG 13 CO -0.17 -0.40 -0.56 0.71 -1.07 0.00 0.00 179.97 178.48 1ug1 s TYR 14 N -5.97 3.04 0.91 3.04 1.51 0.81 -5.03 117.35 115.66 1ug1 s TYR 14 Ca -0.16 -0.10 -0.12 0.00 -1.01 0.00 0.00 57.07 55.67 1ug1 s TYR 14 Cb 0.07 -1.40 0.14 0.00 -0.11 0.00 0.00 41.96 40.66 1ug1 s TYR 14 CO 0.64 0.53 1.14 -1.25 -1.11 0.00 0.00 175.55 175.50 1ug1 s PRO 15 N -3.56 1.14 0.34 -1.71 0.04 -1.26 -4.44 135.00 125.55 1ug1 s PRO 15 Ca 0.32 0.29 0.17 0.00 0.04 0.00 0.00 61.00 61.82 1ug1 s PRO 15 Cb -0.08 -1.84 0.46 0.00 0.04 0.00 0.00 34.50 33.07 1ug1 s PRO 15 CO 0.23 -2.20 1.63 -1.00 0.04 0.00 0.00 177.00 175.70 1ug1 h PRO 16 N -1.50 0.00 0.00 0.56 0.13 -1.93 -0.98 132.00 128.28 1ug1 h PRO 16 Ca -0.51 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.62 1ug1 h PRO 16 Cb 1.33 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.46 1ug1 h PRO 16 CO 0.62 0.43 0.00 -0.85 -0.23 0.00 0.00 178.00 177.97 1ug1 n GLU 17 N -3.41 0.63 0.00 0.86 0.28 -1.26 -2.78 120.64 114.95 1ug1 n GLU 17 Ca 0.01 0.01 0.00 0.00 -0.16 0.00 0.00 57.16 57.01 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 1.31 -3.24 3.44 5.02 -1.03 -5.00 118.16 117.48 1ug1 n LYS 18 Ca 0.17 -0.93 -0.43 0.00 -2.02 0.00 0.00 58.31 55.11 1ug1 n LYS 18 Cb 0.19 -0.74 -0.08 0.00 -0.02 0.00 0.00 35.03 34.37 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 -0.45 4.67 0.01 -0.35 1.43 -0.40 0.86 118.68 124.44 1ug1 s LEU 19 Ca 0.00 -0.47 0.08 0.00 -1.03 0.00 0.00 54.13 52.71 1ug1 s LEU 19 Cb 0.00 -2.52 -0.02 0.00 0.03 0.00 0.00 46.19 43.68 1ug1 s LEU 19 CO 0.00 -0.63 -0.26 -0.36 0.23 0.00 0.00 176.35 175.34 1ug1 s PHE 20 N 2.39 2.27 0.19 0.29 0.40 0.83 -1.29 117.98 123.06 1ug1 s PHE 20 Ca 0.16 -0.42 0.05 0.00 -0.60 0.00 0.00 56.93 56.12 1ug1 s PHE 20 Cb -0.16 -1.42 -0.04 0.00 0.51 0.00 0.00 43.02 41.92 1ug1 s PHE 20 CO 0.15 0.03 0.24 -1.14 0.70 0.00 0.00 175.22 175.20 1ug1 s GLN 21 N -0.86 3.17 -0.43 0.44 0.74 0.65 -0.44 119.66 122.93 1ug1 s GLN 21 Ca 0.10 -0.81 -0.27 0.00 0.05 0.00 0.00 55.36 54.43 1ug1 s GLN 21 Cb -0.10 -2.77 0.02 0.00 1.10 0.00 0.00 33.01 31.27 1ug1 s GLN 21 CO 0.00 0.47 1.03 0.00 -0.55 0.00 0.00 175.29 176.23 1ug1 s ALA 22 N -1.88 3.27 0.09 1.58 0.00 -0.96 -0.91 121.76 122.96 1ug1 s ALA 22 Ca 0.33 -0.51 -0.26 0.00 0.00 0.00 0.00 51.96 51.52 1ug1 s ALA 22 Cb -0.10 -3.72 -0.14 0.00 0.00 0.00 0.00 23.12 19.16 1ug1 s ALA 22 CO 0.26 -1.98 1.69 0.93 0.00 0.00 0.00 175.76 176.67 1ug1 h GLU 23 N 8.90 -0.30 -4.81 0.00 4.39 -1.60 -3.37 114.58 117.80 1ug1 h GLU 23 Ca -0.23 0.02 -0.32 0.00 0.34 0.00 0.00 59.36 59.17 1ug1 h GLU 23 Cb 1.07 0.07 -0.15 0.00 -0.10 0.00 0.00 28.75 29.64 1ug1 h GLU 23 CO 1.06 -0.20 -0.62 -0.98 -1.16 0.00 0.00 179.01 177.11 1ug1 s ARG 24 N -6.14 1.32 -0.21 2.33 1.70 -1.26 -4.77 118.95 111.93 1ug1 s ARG 24 Ca -0.15 -1.70 -0.28 0.00 -0.47 0.00 0.00 55.73 53.13 1ug1 s ARG 24 Cb 0.06 -0.14 -0.05 0.00 -0.57 0.00 0.00 34.95 34.25 1ug1 s ARG 24 CO 0.65 -0.30 2.11 -0.80 -1.08 0.00 0.00 175.30 175.88 1ug1 s ASN 25 N -3.26 5.67 0.02 -2.89 0.01 -1.26 -4.09 114.94 109.13 1ug1 s ASN 25 Ca 0.36 1.88 -0.17 0.00 -0.71 0.00 0.00 52.86 54.22 1ug1 s ASN 25 Cb 0.07 -2.52 -0.06 0.00 0.41 0.00 0.00 41.25 39.16 1ug1 s ASN 25 CO 0.12 -1.79 0.49 0.12 -1.51 0.00 0.00 177.10 174.53 1ug1 s PHE 26 N 7.55 3.74 -0.27 2.20 2.19 -0.62 -4.97 117.98 127.79 1ug1 s PHE 26 Ca 0.95 1.11 -0.00 0.00 0.33 0.00 0.00 56.93 59.31 1ug1 s PHE 26 Cb -0.32 -2.42 0.04 0.00 -1.31 0.00 0.00 43.02 39.01 1ug1 s PHE 26 CO 0.35 0.55 -0.05 1.21 1.83 0.00 0.00 175.22 179.11 1ug1 s ASN 27 N -0.85 4.55 -0.25 6.13 2.47 -1.26 -2.12 114.94 123.61 1ug1 s ASN 27 Ca 0.26 -1.17 -0.39 0.00 0.42 0.00 0.00 52.86 51.98 1ug1 s ASN 27 Cb -0.18 -1.65 -0.15 0.00 -1.45 0.00 0.00 41.25 37.82 1ug1 s ASN 27 CO 0.16 -0.20 1.76 0.00 -3.72 0.00 0.00 177.10 175.10 1ug1 n ALA 28 N 4.59 -0.05 -0.08 1.71 0.00 -1.26 -4.81 120.51 120.60 1ug1 n ALA 28 Ca -0.15 0.37 -0.12 0.00 0.00 0.00 0.00 53.44 53.55 1ug1 n ALA 28 Cb 0.44 -2.26 -0.07 0.00 0.00 0.00 0.00 19.45 17.56 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 5.50 1.68 -1.81 0.00 0.00 -1.26 -4.93 120.51 119.69 1ug1 n ALA 29 Ca 0.26 -0.68 -0.03 0.00 0.00 0.00 0.00 53.44 52.99 1ug1 n ALA 29 Cb 0.15 0.15 0.02 0.00 0.00 0.00 0.00 19.45 19.77 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 -3.04 0.23 0.04 0.00 6.02 -1.26 -4.99 117.38 114.39 1ug1 n GLN 30 Ca -0.29 -0.34 -0.02 0.00 -0.01 0.00 0.00 57.00 56.35 1ug1 n GLN 30 Cb 0.79 -0.13 -0.01 0.00 1.02 0.00 0.00 30.24 31.91 1ug1 n GLN 30 CO 0.00 0.00 0.00 -0.44 -1.01 0.00 0.00 177.06 175.61 1ug1 h ASP 31 N -0.15 -0.11 -0.35 1.08 5.19 -1.97 -3.27 116.42 116.85 1ug1 h ASP 31 Ca -0.05 0.00 0.06 0.00 -0.62 0.00 0.00 57.03 56.42 1ug1 h ASP 31 Cb 0.17 0.03 -0.02 0.00 0.18 0.00 0.00 39.33 39.69 1ug1 h ASP 31 CO 0.05 -0.02 0.24 -0.07 -3.12 0.00 0.00 179.24 176.32 1ug1 h LEU 32 N -0.24 0.19 -9.10 1.55 4.07 -1.94 -3.43 115.31 106.41 1ug1 h LEU 32 Ca -0.01 0.00 -0.72 0.00 0.08 0.00 0.00 57.88 57.23 1ug1 h LEU 32 Cb 0.10 -0.04 0.07 0.00 1.08 0.00 0.00 40.66 41.87 1ug1 h LEU 32 CO 0.02 0.12 -0.03 0.47 -1.08 0.00 0.00 178.44 177.95 1ug1 n ASP 33 N -4.47 0.07 -4.07 -0.43 9.92 -1.23 -3.82 116.55 112.51 1ug1 n ASP 33 Ca 0.04 1.15 -0.18 0.00 -0.53 0.00 0.00 54.79 55.27 1ug1 n ASP 33 Cb 0.27 -1.01 -0.14 0.00 -0.64 0.00 0.00 41.12 39.60 1ug1 n ASP 33 CO 0.00 0.00 0.00 0.68 0.13 0.00 0.00 177.20 178.01 1ug1 s VAL 34 N -0.29 0.81 0.62 2.53 -7.23 -1.26 -4.69 120.40 110.88 1ug1 s VAL 34 Ca 0.79 -0.72 -0.18 0.00 -1.81 0.00 0.00 61.98 60.06 1ug1 s VAL 34 Cb -1.06 -0.74 -0.02 0.00 0.56 0.00 0.00 36.38 35.12 1ug1 s VAL 34 CO 0.55 0.02 1.22 -0.44 -0.31 0.00 0.00 175.10 176.15 1ug1 s SER 35 N -0.78 5.00 0.02 4.85 0.01 -1.26 -4.24 113.70 117.30 1ug1 s SER 35 Ca 0.00 2.42 -0.14 0.00 1.31 0.00 0.00 55.95 59.54 1ug1 s SER 35 Cb -0.06 -2.60 0.02 0.00 0.21 0.00 0.00 66.02 63.59 1ug1 s SER 35 CO 0.00 -1.72 0.30 -0.76 0.41 0.00 0.00 173.24 171.47 1ug1 s LEU 36 N -4.23 0.91 -0.08 2.44 1.43 -0.90 -4.95 118.68 113.29 1ug1 s LEU 36 Ca 0.78 -0.08 -0.03 0.00 -1.03 0.00 0.00 54.13 53.77 1ug1 s LEU 36 Cb -0.31 1.28 -0.04 0.00 0.03 0.00 0.00 46.19 47.15 1ug1 s LEU 36 CO 0.35 -0.53 0.07 -0.76 0.23 0.00 0.00 176.35 175.71 1ug1 s LEU 37 N -1.73 3.93 0.65 1.79 1.43 -1.26 -1.59 118.68 121.90 1ug1 s LEU 37 Ca -0.09 0.26 0.21 0.00 -1.03 0.00 0.00 54.13 53.48 1ug1 s LEU 37 Cb -0.03 -1.99 1.08 0.00 0.03 0.00 0.00 46.19 45.28 1ug1 s LEU 37 CO 0.00 0.37 1.60 1.05 0.23 0.00 0.00 176.35 179.60 1ug1 h GLU 38 N 4.90 0.00 0.00 1.70 4.11 -1.72 1.57 114.58 125.14 1ug1 h GLU 38 Ca -0.52 0.00 -0.22 0.00 0.07 0.00 0.00 59.36 58.69 1ug1 h GLU 38 Cb 1.20 0.00 -0.04 0.00 0.50 0.00 0.00 28.75 30.41 1ug1 h GLU 38 CO 0.57 0.00 -1.83 0.41 0.07 0.00 0.00 179.01 178.23 1ug1 n GLY 39 N -1.38 -1.08 3.69 1.06 0.00 -1.26 -4.05 105.19 102.17 1ug1 n GLY 39 Ca 0.02 -0.23 -0.38 0.00 0.00 0.00 0.00 46.02 45.43 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 -2.78 1.95 -4.42 1.61 8.00 0.54 -4.80 116.55 116.65 1ug1 n ASP 40 Ca -0.17 0.91 -0.31 0.00 0.71 0.00 0.00 54.79 55.93 1ug1 n ASP 40 Cb 0.93 -1.50 -0.14 0.00 -0.02 0.00 0.00 41.12 40.39 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 -2.93 2.46 0.12 0.64 2.96 -1.26 -2.27 118.68 118.40 1ug1 s LEU 41 Ca 0.74 -0.41 0.04 0.00 -0.22 0.00 0.00 54.13 54.28 1ug1 s LEU 41 Cb -0.42 -1.46 -0.04 0.00 0.50 0.00 0.00 46.19 44.77 1ug1 s LEU 41 CO 0.48 0.29 -0.10 0.68 -1.32 0.00 0.00 176.35 176.38 1ug1 s VAL 42 N -0.80 1.02 -0.29 1.68 -7.23 0.41 -4.67 120.40 110.52 1ug1 s VAL 42 Ca 0.13 -1.87 0.03 0.00 -1.81 0.00 0.00 61.98 58.45 1ug1 s VAL 42 Cb -0.10 -1.62 0.08 0.00 0.56 0.00 0.00 36.38 35.29 1ug1 s VAL 42 CO 0.02 -0.68 -0.03 -0.83 -0.31 0.00 0.00 175.10 173.28 1ug1 s GLY 43 N -2.84 1.65 -0.04 2.32 0.00 -1.19 -0.12 107.32 107.10 1ug1 s GLY 43 Ca 0.11 -1.96 -0.39 0.00 0.00 0.00 0.00 44.72 42.48 1ug1 s GLY 43 CO -0.00 0.85 1.29 -0.62 0.00 0.00 0.00 173.10 174.61 1ug1 n VAL 44 N 4.44 0.03 -0.09 1.40 0.31 0.25 -3.52 118.33 121.15 1ug1 n VAL 44 Ca -0.07 -0.01 -0.17 0.00 -0.01 0.00 0.00 64.34 64.09 1ug1 n VAL 44 Cb 0.42 -0.48 -0.06 0.00 -0.91 0.00 0.00 33.84 32.82 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 2.41 1.29 -4.23 2.52 5.41 0.25 -4.87 119.36 122.14 1ug1 n ILE 45 Ca 0.21 -0.10 -0.21 0.00 1.00 0.00 0.00 62.75 63.65 1ug1 n ILE 45 Cb 0.11 -1.95 -0.12 0.00 -0.71 0.00 0.00 39.64 36.97 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 -2.52 0.95 -0.24 0.38 1.02 -1.05 -4.99 119.74 113.29 1ug1 s LYS 46 Ca -0.27 -1.02 0.14 0.00 0.02 0.00 0.00 55.97 54.83 1ug1 s LYS 46 Cb 0.08 -1.05 0.65 0.00 -0.52 0.00 0.00 37.83 36.99 1ug1 s LYS 46 CO 0.36 0.24 1.60 1.63 -0.92 0.00 0.00 175.35 178.26 1ug1 n LYS 47 N 1.24 3.49 -3.61 1.68 5.02 -1.26 -1.33 118.16 123.40 1ug1 n LYS 47 Ca -0.20 -3.01 -0.15 0.00 -2.02 0.00 0.00 58.31 52.92 1ug1 n LYS 47 Cb 0.54 -2.03 -0.07 0.00 -0.02 0.00 0.00 35.03 33.45 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 -2.90 0.87 0.36 1.97 2.20 -1.26 -4.65 119.74 116.34 1ug1 s LYS 48 Ca 0.48 0.75 0.04 0.00 -0.36 0.00 0.00 55.97 56.89 1ug1 s LYS 48 Cb 0.39 0.42 -0.01 0.00 -1.51 0.00 0.00 37.83 37.12 1ug1 s LYS 48 CO 0.11 -0.16 0.52 0.16 -0.36 0.00 0.00 175.35 175.62 1ug1 s ASP 49 N -0.09 5.98 -1.18 1.43 -4.77 -1.25 -4.78 116.67 112.02 1ug1 s ASP 49 Ca -0.03 0.02 -0.11 0.00 -3.30 0.00 0.00 52.55 49.12 1ug1 s ASP 49 Cb -0.04 -1.43 -0.07 0.00 -1.09 0.00 0.00 42.92 40.30 1ug1 s ASP 49 CO 0.03 -0.47 2.34 -0.81 0.70 0.00 0.00 175.17 176.96 1ug1 n PRO 50 N -1.76 2.56 0.11 2.11 -0.04 -1.26 -3.41 135.00 133.31 1ug1 n PRO 50 Ca -0.01 -1.93 0.00 0.00 -0.04 0.00 0.00 63.50 61.53 1ug1 n PRO 50 Cb 0.58 -2.77 0.00 0.00 -0.04 0.00 0.00 33.50 31.26 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 4.86 0.00 0.00 0.54 2.81 -1.26 -5.08 117.12 118.99 1ug1 n MET 51 Ca 0.56 0.00 0.00 0.00 -1.81 0.00 0.00 57.70 56.45 1ug1 n MET 51 Cb 0.25 0.00 0.00 0.00 -0.71 0.00 0.00 33.22 32.76 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 -1.26 -0.47 2.76 3.03 0.00 -1.22 -5.15 105.19 102.89 1ug1 n GLY 52 Ca 0.00 0.10 -0.17 0.00 0.00 0.00 0.00 46.02 45.95 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 1.64 0.00 1.61 0.01 -1.26 -4.98 113.70 110.72 1ug1 s SER 53 Ca 0.00 -0.77 0.28 0.00 1.31 0.00 0.00 55.95 56.77 1ug1 s SER 53 Cb 0.00 0.52 1.34 0.00 0.21 0.00 0.00 66.02 68.09 1ug1 s SER 53 CO 0.00 -0.39 1.94 0.00 0.41 0.00 0.00 173.24 175.20 1ug1 n GLN 54 N 5.29 0.28 0.04 12.44 10.64 -1.26 -2.81 117.38 142.00 1ug1 n GLN 54 Ca -0.02 0.02 -0.09 0.00 -1.83 0.00 0.00 57.00 55.09 1ug1 n GLN 54 Cb 0.46 -1.50 -0.13 0.00 -0.86 0.00 0.00 30.24 28.22 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 0.06 -3.33 2.61 4.21 -1.93 -3.44 115.58 113.76 1ug1 h ASN 55 Ca 0.00 -0.08 -0.61 0.00 1.21 0.00 0.00 56.30 56.82 1ug1 h ASN 55 Cb 0.33 -0.02 -0.14 0.00 -1.12 0.00 0.00 38.32 37.36 1ug1 h ASN 55 CO 0.00 1.06 -0.53 -0.60 -1.29 0.00 0.00 177.43 176.07 1ug1 s ARG 56 N -2.67 4.06 0.33 0.81 3.52 -1.12 -3.52 118.95 120.36 1ug1 s ARG 56 Ca -0.01 -0.29 0.09 0.00 -0.13 0.00 0.00 55.73 55.39 1ug1 s ARG 56 Cb 0.09 -3.33 -0.06 0.00 -1.56 0.00 0.00 34.95 30.09 1ug1 s ARG 56 CO 0.83 0.24 -0.04 -1.58 -0.81 0.00 0.00 175.30 173.94 1ug1 s TRP 57 N 0.49 2.49 -0.17 5.12 0.51 -0.42 -4.08 118.94 122.88 1ug1 s TRP 57 Ca 0.06 -0.44 -0.04 0.00 -2.12 0.00 0.00 56.10 53.55 1ug1 s TRP 57 Cb -0.12 -1.41 -0.03 0.00 -0.81 0.00 0.00 33.47 31.10 1ug1 s TRP 57 CO -0.00 0.53 -0.02 -1.17 -0.51 0.00 0.00 176.95 175.78 1ug1 s LEU 58 N -3.67 3.30 0.23 2.99 2.96 -0.44 -1.74 118.68 122.32 1ug1 s LEU 58 Ca 0.34 -0.13 0.04 0.00 -0.22 0.00 0.00 54.13 54.16 1ug1 s LEU 58 Cb 0.00 -1.81 -0.05 0.00 0.50 0.00 0.00 46.19 44.83 1ug1 s LEU 58 CO 0.18 0.15 -0.02 0.27 -1.32 0.00 0.00 176.35 175.61 1ug1 s ILE 59 N 0.49 1.13 -0.10 6.68 -5.25 -0.57 0.84 121.20 124.42 1ug1 s ILE 59 Ca -0.02 -2.05 0.02 0.00 -0.99 0.00 0.00 60.65 57.61 1ug1 s ILE 59 Cb -0.14 -2.34 0.01 0.00 2.95 0.00 0.00 42.46 42.94 1ug1 s ILE 59 CO 0.02 -0.34 -0.15 -0.62 -1.79 0.00 0.00 174.94 172.07 1ug1 s ASP 60 N -3.32 2.33 -0.24 4.36 -1.08 -1.23 -2.33 116.67 115.15 1ug1 s ASP 60 Ca 0.28 -0.40 0.05 0.00 -0.52 0.00 0.00 52.55 51.95 1ug1 s ASP 60 Cb 0.05 -1.04 0.46 0.00 -1.46 0.00 0.00 42.92 40.93 1ug1 s ASP 60 CO 0.09 0.02 1.49 -0.46 0.52 0.00 0.00 175.17 176.83 1ug1 n ASN 61 N 4.11 3.66 -2.13 -0.34 0.23 -1.25 -3.15 115.26 116.39 1ug1 n ASN 61 Ca -0.20 -2.89 -0.18 0.00 -0.53 0.00 0.00 54.58 50.79 1ug1 n ASN 61 Cb 0.51 -0.69 0.00 0.00 -2.08 0.00 0.00 39.78 37.53 1ug1 n ASN 61 CO 0.00 0.00 0.00 0.61 -0.93 0.00 0.00 177.26 176.94 1ug1 n GLY 62 N -0.24 -0.33 2.05 4.83 0.00 -1.26 -4.75 105.19 105.49 1ug1 n GLY 62 Ca 0.32 -0.12 0.00 0.00 0.00 0.00 0.00 46.02 46.21 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 -4.10 0.00 -2.24 1.61 0.31 -1.26 -5.04 118.33 107.60 1ug1 n VAL 63 Ca -0.17 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.16 1ug1 n VAL 63 Cb 0.64 -0.36 0.00 0.00 -0.91 0.00 0.00 33.84 33.21 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 -3.25 0.00 -4.60 2.52 5.66 -1.26 -5.16 114.28 108.18 1ug1 n THR 64 Ca 0.00 0.00 -0.24 0.00 -3.05 0.00 0.00 64.05 60.76 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 1.70 1.59 0.06 1.09 1.02 -1.26 -3.87 119.74 120.06 1ug1 s LYS 65 Ca 0.00 -0.43 -0.04 0.00 0.02 0.00 0.00 55.97 55.52 1ug1 s LYS 65 Cb 0.00 -1.35 -0.03 0.00 -0.52 0.00 0.00 37.83 35.94 1ug1 s LYS 65 CO 0.00 0.08 0.04 0.20 -0.92 0.00 0.00 175.35 174.76 1ug1 s GLY 66 N 0.47 0.33 -0.12 -3.33 0.00 -0.98 -4.76 107.32 98.92 1ug1 s GLY 66 Ca -0.11 -0.96 0.02 0.00 0.00 0.00 0.00 44.72 43.67 1ug1 s GLY 66 CO 0.03 -1.09 -0.18 -1.36 0.00 0.00 0.00 173.10 170.49 1ug1 s PHE 67 N -3.71 2.69 0.16 1.90 0.40 -1.25 -1.52 117.98 116.66 1ug1 s PHE 67 Ca 0.05 -0.84 -0.06 0.00 -0.60 0.00 0.00 56.93 55.48 1ug1 s PHE 67 Cb 0.06 -1.78 -0.02 0.00 0.51 0.00 0.00 43.02 41.78 1ug1 s PHE 67 CO -0.10 -0.31 0.20 0.14 0.70 0.00 0.00 175.22 175.85 1ug1 s VAL 68 N 0.36 0.07 -0.11 -0.44 -7.23 -0.71 -4.29 120.40 108.05 1ug1 s VAL 68 Ca -0.15 -1.61 -0.24 0.00 -1.81 0.00 0.00 61.98 58.17 1ug1 s VAL 68 Cb -0.17 -1.96 -0.03 0.00 0.56 0.00 0.00 36.38 34.79 1ug1 s VAL 68 CO 0.07 -0.34 0.75 -0.31 -0.31 0.00 0.00 175.10 174.96 1ug1 s TYR 69 N -4.01 3.51 0.54 2.82 2.02 -1.26 -1.30 117.35 119.67 1ug1 s TYR 69 Ca 0.21 1.24 0.48 0.00 -0.37 0.00 0.00 57.07 58.63 1ug1 s TYR 69 Cb 0.05 -2.89 1.65 0.00 -0.40 0.00 0.00 41.96 40.37 1ug1 s TYR 69 CO 0.01 -0.06 1.50 -1.13 -1.57 0.00 0.00 175.55 174.31 1ug1 n SER 70 N 4.42 0.00 -0.01 2.29 3.41 -1.23 0.13 113.62 122.63 1ug1 n SER 70 Ca 0.01 0.95 -0.09 0.00 -0.26 0.00 0.00 58.87 59.48 1ug1 n SER 70 Cb 0.50 -0.47 -0.03 0.00 -0.26 0.00 0.00 64.21 63.95 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 -0.62 0.28 4.04 0.02 -1.90 0.38 113.55 115.74 1ug1 h SER 71 Ca 0.89 0.11 0.00 0.00 -0.84 0.00 0.00 61.79 61.95 1ug1 h SER 71 Cb 3.64 0.29 0.00 0.00 0.14 0.00 0.00 62.40 66.47 1ug1 h SER 71 CO -0.01 -0.25 0.00 0.49 -1.14 0.00 0.00 176.83 175.92 1ug1 n PHE 72 N -5.34 0.00 -4.16 3.45 3.72 0.34 -4.66 117.46 110.80 1ug1 n PHE 72 Ca -0.02 0.00 -0.24 0.00 -0.05 0.00 0.00 57.45 57.13 1ug1 n PHE 72 Cb 0.26 -0.45 -0.07 0.00 -0.94 0.00 0.00 39.48 38.27 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 -2.90 3.12 -0.04 4.37 1.43 0.13 -1.89 118.68 122.91 1ug1 s LEU 73 Ca 0.05 -0.98 -0.09 0.00 -1.03 0.00 0.00 54.13 52.08 1ug1 s LEU 73 Cb 0.06 -1.50 0.01 0.00 0.03 0.00 0.00 46.19 44.80 1ug1 s LEU 73 CO 0.16 -0.41 0.21 -1.59 0.23 0.00 0.00 176.35 174.94 1ug1 s LYS 74 N -3.85 0.42 -0.44 1.70 0.00 -0.08 -4.76 119.74 112.73 1ug1 s LYS 74 Ca 0.39 -0.05 -0.29 0.00 0.00 0.00 0.00 55.97 56.02 1ug1 s LYS 74 Cb 0.01 0.19 0.01 0.00 0.00 0.00 0.00 37.83 38.04 1ug1 s LYS 74 CO 0.22 -0.09 1.43 -1.25 0.00 0.00 0.00 175.35 175.66 1ug1 s PRO 75 N -0.71 3.51 1.34 1.78 0.04 -1.26 -0.25 135.00 139.44 1ug1 s PRO 75 Ca -0.08 0.86 -0.22 0.00 0.04 0.00 0.00 61.00 61.61 1ug1 s PRO 75 Cb -0.05 -4.05 0.34 0.00 0.04 0.00 0.00 34.50 30.78 1ug1 s PRO 75 CO 0.01 -1.66 1.01 -0.47 0.04 0.00 0.00 177.00 175.94 1ug1 s TYR 76 N 5.64 -0.26 -0.32 0.56 5.04 -0.42 -4.92 117.35 122.67 1ug1 s TYR 76 Ca 0.61 0.49 -0.05 0.00 -2.44 0.00 0.00 57.07 55.68 1ug1 s TYR 76 Cb -0.13 -3.17 0.19 0.00 0.35 0.00 0.00 41.96 39.19 1ug1 s TYR 76 CO 0.31 -4.56 0.92 -0.80 -1.34 0.00 0.00 175.55 170.08 1ug1 s ASN 77 N -3.55 -0.74 0.00 4.32 -0.87 -1.26 -4.98 114.94 107.86 1ug1 s ASN 77 Ca 0.70 -0.14 0.20 0.00 -1.57 0.00 0.00 52.86 52.05 1ug1 s ASN 77 Cb -0.11 1.19 1.20 0.00 -0.02 0.00 0.00 41.25 43.51 1ug1 s ASN 77 CO 0.57 -0.11 1.63 -0.81 -2.57 0.00 0.00 177.10 175.81 1ug1 n PRO 78 N 4.54 0.75 -2.75 -0.60 -0.04 -1.26 -4.93 135.00 130.71 1ug1 n PRO 78 Ca 0.08 0.00 -0.01 0.00 -0.04 0.00 0.00 63.50 63.53 1ug1 n PRO 78 Cb 0.59 -1.42 -0.01 0.00 -0.04 0.00 0.00 33.50 32.63 1ug1 n PRO 78 CO 0.00 0.00 0.00 -2.13 -0.04 0.00 0.00 175.50 173.33 1ug1 n ARG 79 N -0.92 -3.36 -3.44 0.54 0.63 -1.26 -5.05 116.66 103.80 1ug1 n ARG 79 Ca 0.15 2.70 -0.04 0.00 -0.92 0.00 0.00 57.85 59.74 1ug1 n ARG 79 Cb 0.07 -4.94 -0.06 0.00 0.45 0.00 0.00 32.46 27.98 1ug1 n ARG 79 CO 0.00 0.00 0.00 0.50 -2.51 0.00 0.00 177.63 175.62 1ug1 s ARG 80 N -1.45 0.44 0.04 -0.14 3.52 -1.26 -5.15 118.95 114.95 1ug1 s ARG 80 Ca -0.04 0.98 -0.18 0.00 -0.13 0.00 0.00 55.73 56.36 1ug1 s ARG 80 Cb 0.00 0.28 -0.06 0.00 -1.56 0.00 0.00 34.95 33.61 1ug1 s ARG 80 CO 0.71 -0.44 0.51 0.45 -0.81 0.00 0.00 175.30 175.72 1ug1 s SER 81 N 2.72 6.96 -0.02 -2.12 0.15 -1.26 -5.08 113.70 115.06 1ug1 s SER 81 Ca 0.07 1.15 0.00 0.00 0.70 0.00 0.00 55.95 57.87 1ug1 s SER 81 Cb -0.14 -2.32 0.02 0.00 -1.71 0.00 0.00 66.02 61.87 1ug1 s SER 81 CO -0.17 0.27 -0.00 -1.38 1.20 0.00 0.00 173.24 173.16 1ug1 s HIS 82 N -0.99 0.23 -0.04 3.44 -3.43 -1.26 -5.12 115.29 108.12 1ug1 s HIS 82 Ca 0.27 0.01 -0.30 0.00 -0.80 0.00 0.00 55.06 54.24 1ug1 s HIS 82 Cb -0.18 -0.29 -0.05 0.00 -1.43 0.00 0.00 32.58 30.62 1ug1 s HIS 82 CO 0.17 -0.08 1.53 -1.54 -2.00 0.00 0.00 174.74 172.82 1ug1 s SER 83 N 0.70 6.75 -0.29 7.38 1.04 -1.26 -4.96 113.70 123.06 1ug1 s SER 83 Ca -0.07 2.17 -0.16 0.00 0.48 0.00 0.00 55.95 58.37 1ug1 s SER 83 Cb -0.10 -2.55 0.13 0.00 0.10 0.00 0.00 66.02 63.61 1ug1 s SER 83 CO -0.01 -0.84 0.91 -0.62 0.98 0.00 0.00 173.24 173.65 1ug1 s ASP 84 N 2.63 -0.62 0.01 7.02 2.15 -1.26 -5.17 116.67 121.42 1ug1 s ASP 84 Ca 0.68 0.98 -0.19 0.00 0.43 0.00 0.00 52.55 54.45 1ug1 s ASP 84 Cb -0.32 1.32 0.04 0.00 -0.30 0.00 0.00 42.92 43.65 1ug1 s ASP 84 CO 0.27 -0.15 0.41 0.00 -0.17 0.00 0.00 175.17 175.53 1ug1 s ALA 85 N 1.55 -1.04 -0.05 3.66 0.00 -1.26 -5.07 121.76 119.55 1ug1 s ALA 85 Ca -0.09 0.47 -0.01 0.00 0.00 0.00 0.00 51.96 52.34 1ug1 s ALA 85 Cb -0.04 0.19 -0.03 0.00 0.00 0.00 0.00 23.12 23.24 1ug1 s ALA 85 CO -0.16 -0.37 -0.05 -1.13 0.00 0.00 0.00 175.76 174.04 1ug1 n SER 86 N 0.85 2.65 -1.15 0.00 3.41 -1.26 -5.13 113.62 113.00 1ug1 n SER 86 Ca -0.20 0.00 0.09 0.00 -0.26 0.00 0.00 58.87 58.51 1ug1 n SER 86 Cb 0.58 -0.11 -0.02 0.00 -0.26 0.00 0.00 64.21 64.40 1ug1 n SER 86 CO 0.00 0.00 0.00 -1.54 -0.16 0.00 0.00 175.04 173.34 1ug1 n SER 87 N -2.83 -6.83 0.00 4.04 3.41 -1.26 -5.04 113.62 105.12 1ug1 n SER 87 Ca -0.10 0.73 0.00 0.00 -0.26 0.00 0.00 58.87 59.24 1ug1 n SER 87 Cb 0.59 -2.07 0.00 0.00 -0.26 0.00 0.00 64.21 62.47 1ug1 n SER 87 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1ug1 n GLY 88 N -2.01 2.16 0.14 5.00 0.00 -1.26 -5.06 105.19 104.16 1ug1 n GLY 88 Ca 0.00 -0.58 -0.08 0.00 0.00 0.00 0.00 46.02 45.36 1ug1 n GLY 88 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1ug1 h PRO 89 N 0.00 -0.23 -1.84 1.61 0.13 -2.10 -3.50 132.00 126.07 1ug1 h PRO 89 Ca 0.00 0.02 0.18 0.00 -0.87 0.00 0.00 66.00 65.33 1ug1 h PRO 89 Cb 0.00 0.05 -0.10 0.00 0.13 0.00 0.00 31.00 31.08 1ug1 h PRO 89 CO 0.00 0.07 -0.65 0.45 -0.23 0.00 0.00 178.00 177.64 1ug1 n SER 90 N -4.92 -4.17 -1.46 1.44 2.88 -1.26 -5.02 113.62 101.10 1ug1 n SER 90 Ca -0.06 0.74 0.18 0.00 -1.33 0.00 0.00 58.87 58.41 1ug1 n SER 90 Cb 0.21 -2.59 -0.08 0.00 -0.75 0.00 0.00 64.21 60.99 1ug1 n SER 90 CO 0.00 0.00 0.00 -1.54 -1.23 0.00 0.00 175.04 172.27 1ug1 n SER 91 N -3.26 -8.31 0.00 -3.46 3.41 -1.26 -5.35 113.62 95.39 1ug1 n SER 91 Ca -0.05 1.24 0.00 0.00 -0.26 0.00 0.00 58.87 59.80 1ug1 n SER 91 Cb 0.36 -4.86 0.00 0.00 -0.26 0.00 0.00 64.21 59.45 1ug1 n SER 91 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49