#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3bwu s TYR 3 N 0.00 0.57 -0.05 -1.77 5.04 -1.26 -4.68 117.35 115.20 3bwu s TYR 3 Ca 0.00 -0.11 0.05 0.00 -2.44 0.00 0.00 57.07 54.57 3bwu s TYR 3 Cb 0.00 -0.40 -0.01 0.00 0.35 0.00 0.00 41.96 41.90 3bwu s TYR 3 CO 0.00 -0.04 -0.21 -0.06 -1.34 0.00 0.00 175.55 173.90 3bwu s PHE 4 N 0.03 2.07 -0.03 4.97 0.40 -1.26 -5.09 117.98 119.07 3bwu s PHE 4 Ca 0.00 -0.61 -0.30 0.00 -0.60 0.00 0.00 56.93 55.43 3bwu s PHE 4 Cb -0.04 -1.37 -0.07 0.00 0.51 0.00 0.00 43.02 42.04 3bwu s PHE 4 CO -0.00 -0.19 1.83 1.21 0.70 0.00 0.00 175.22 178.77 3bwu s ASN 5 N -0.07 6.47 0.52 1.36 3.84 -1.26 -4.87 114.94 120.94 3bwu s ASN 5 Ca -0.04 2.38 0.23 0.00 0.21 0.00 0.00 52.86 55.64 3bwu s ASN 5 Cb -0.13 -2.53 1.36 0.00 -0.55 0.00 0.00 41.25 39.40 3bwu s ASN 5 CO 0.03 -1.07 2.02 -0.65 -2.79 0.00 0.00 177.10 174.64 3bwu h PRO 6 N 10.45 0.02 0.00 0.43 0.11 -1.98 -2.08 132.00 138.94 3bwu h PRO 6 Ca -0.44 -0.00 -0.01 0.00 0.11 0.00 0.00 66.00 65.66 3bwu h PRO 6 Cb 1.21 -0.00 -0.00 0.00 0.11 0.00 0.00 31.00 32.31 3bwu h PRO 6 CO 0.95 0.01 -0.07 0.00 -0.21 0.00 0.00 178.00 178.68 3bwu h ARG 7 N 0.02 0.00 0.00 1.05 -0.00 -2.00 -0.96 114.38 112.49 3bwu h ARG 7 Ca 0.21 0.00 -0.03 0.00 -0.50 0.00 0.00 59.98 59.66 3bwu h ARG 7 Cb 0.82 0.00 -0.00 0.00 0.00 0.00 0.00 29.97 30.79 3bwu h ARG 7 CO -0.01 0.07 -0.14 0.74 0.00 0.00 0.00 179.97 180.64 3bwu h PHE 8 N 0.00 0.00 -0.51 3.04 0.05 -1.77 -2.76 116.94 114.99 3bwu h PHE 8 Ca -0.00 0.00 -0.27 0.00 3.82 0.00 0.00 57.97 61.52 3bwu h PHE 8 Cb 0.19 0.00 -0.16 0.00 2.00 0.00 0.00 35.95 37.98 3bwu h PHE 8 CO 0.00 0.14 0.06 1.28 -0.18 0.00 0.00 178.31 179.61 3bwu n LEU 9 N -3.51 4.77 0.18 1.54 4.77 -0.37 -4.74 117.00 119.65 3bwu n LEU 9 Ca -0.01 -3.81 0.16 0.00 -0.03 0.00 0.00 56.01 52.32 3bwu n LEU 9 Cb 0.29 -0.68 0.77 0.00 -2.33 0.00 0.00 43.42 41.47 3bwu n LEU 9 CO 0.30 1.27 1.14 0.00 -1.33 0.00 0.00 177.39 178.77 3bwu h ALA 10 N 1.06 1.96 -0.37 -1.18 0.00 -1.45 -0.82 119.26 118.47 3bwu h ALA 10 Ca 0.32 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.22 3bwu h ALA 10 Cb 1.88 0.01 0.00 0.00 0.00 0.00 0.00 17.79 19.68 3bwu h ALA 10 CO 0.58 -0.28 0.00 -0.40 0.00 0.00 0.00 179.25 179.14 3bwu n ASP 11 N -4.07 3.06 -4.34 0.00 3.85 -1.26 -4.72 116.55 109.07 3bwu n ASP 11 Ca 0.02 -1.94 -0.45 0.00 -0.71 0.00 0.00 54.79 51.71 3bwu n ASP 11 Cb 0.31 -0.24 -0.06 0.00 -1.35 0.00 0.00 41.12 39.78 3bwu n ASP 11 CO 0.00 0.00 0.00 -0.62 -1.01 0.00 0.00 177.20 175.57 3bwu s ASP 12 N -1.45 6.17 0.61 -1.12 3.68 -0.31 -4.94 116.67 119.31 3bwu s ASP 12 Ca 0.38 -1.59 0.36 0.00 2.13 0.00 0.00 52.55 53.82 3bwu s ASP 12 Cb 0.21 -2.20 2.01 0.00 -1.45 0.00 0.00 42.92 41.49 3bwu s ASP 12 CO 0.30 -0.79 2.27 -0.65 0.13 0.00 0.00 175.17 176.43 3bwu h PRO 13 N 8.85 0.00 -0.60 4.34 0.11 -1.84 0.12 132.00 142.98 3bwu h PRO 13 Ca -0.29 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.82 3bwu h PRO 13 Cb 1.10 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.21 3bwu h PRO 13 CO 0.98 0.02 0.00 1.04 -0.21 0.00 0.00 178.00 179.83 3bwu n GLN 14 N -3.46 2.61 -0.22 1.05 3.00 -1.26 -4.60 117.38 114.50 3bwu n GLN 14 Ca -0.03 -1.64 -0.00 0.00 -0.01 0.00 0.00 57.00 55.33 3bwu n GLN 14 Cb 0.11 -1.64 0.07 0.00 0.00 0.00 0.00 30.24 28.77 3bwu n GLN 14 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.06 177.06 3bwu h ALA 15 N 3.43 0.44 -0.09 -1.58 0.00 -1.03 0.18 119.26 120.60 3bwu h ALA 15 Ca 0.00 0.25 0.04 0.00 0.00 0.00 0.00 54.91 55.20 3bwu h ALA 15 Cb 0.96 0.48 -0.05 0.00 0.00 0.00 0.00 17.79 19.18 3bwu h ALA 15 CO 0.15 -0.42 -0.23 0.28 0.00 0.00 0.00 179.25 179.02 3bwu h VAL 16 N 0.01 0.44 0.22 0.00 2.07 -1.84 0.50 116.25 117.65 3bwu h VAL 16 Ca 0.31 0.00 -0.01 0.00 0.82 0.00 0.00 66.70 67.82 3bwu h VAL 16 Cb 0.48 0.44 0.00 0.00 -1.52 0.00 0.00 31.29 30.69 3bwu h VAL 16 CO -0.66 0.00 -0.11 0.00 0.02 0.00 0.00 177.57 176.83 3bwu h ALA 17 N 0.60 -0.30 -0.14 1.67 0.00 -1.57 -2.23 119.26 117.29 3bwu h ALA 17 Ca 0.09 -0.10 0.01 0.00 0.00 0.00 0.00 54.91 54.90 3bwu h ALA 17 Cb 0.45 0.12 -0.01 0.00 0.00 0.00 0.00 17.79 18.34 3bwu h ALA 17 CO -0.27 -0.62 0.07 -0.44 0.00 0.00 0.00 179.25 177.99 3bwu h ASP 18 N -0.40 0.11 -0.49 0.00 3.32 -0.43 -2.00 116.42 116.53 3bwu h ASP 18 Ca -0.03 0.00 0.05 0.00 0.02 0.00 0.00 57.03 57.07 3bwu h ASP 18 Cb 0.31 -0.02 -0.04 0.00 0.22 0.00 0.00 39.33 39.80 3bwu h ASP 18 CO 0.05 0.09 0.24 -0.07 -1.72 0.00 0.00 179.24 177.82 3bwu h LEU 19 N 0.15 0.33 -0.24 1.55 3.38 -0.02 0.12 115.31 120.58 3bwu h LEU 19 Ca 0.06 0.03 0.05 0.00 0.09 0.00 0.00 57.88 58.11 3bwu h LEU 19 Cb 0.01 -0.03 -0.05 0.00 0.09 0.00 0.00 40.66 40.68 3bwu h LEU 19 CO -0.04 0.23 -0.07 -1.28 0.09 0.00 0.00 178.44 177.37 3bwu h SER 20 N 0.46 -0.25 -0.19 -0.43 0.87 -1.07 0.22 113.55 113.16 3bwu h SER 20 Ca 0.22 0.08 -0.00 0.00 -1.23 0.00 0.00 61.79 60.85 3bwu h SER 20 Cb 0.14 0.16 -0.01 0.00 -0.44 0.00 0.00 62.40 62.25 3bwu h SER 20 CO -0.16 -0.09 0.11 0.03 -0.53 0.00 0.00 176.83 176.19 3bwu h ARG 21 N -0.01 0.27 -0.67 2.24 3.08 -0.83 -2.37 114.38 116.09 3bwu h ARG 21 Ca 0.12 -0.03 -0.01 0.00 0.07 0.00 0.00 59.98 60.13 3bwu h ARG 21 Cb 0.19 -0.05 -0.03 0.00 0.08 0.00 0.00 29.97 30.16 3bwu h ARG 21 CO -0.26 0.25 0.37 0.74 -1.07 0.00 0.00 179.97 180.01 3bwu h PHE 22 N 0.21 0.91 0.00 3.04 0.04 -0.35 -1.34 116.94 119.45 3bwu h PHE 22 Ca 0.07 -0.02 0.00 0.00 2.80 0.00 0.00 57.97 60.82 3bwu h PHE 22 Cb 0.06 -0.29 0.00 0.00 2.20 0.00 0.00 35.95 37.92 3bwu h PHE 22 CO -0.04 0.64 0.00 0.93 -0.60 0.00 0.00 178.31 179.24 3bwu h GLU 23 N 0.91 0.00 -0.65 1.51 5.08 -0.45 -0.90 114.58 120.07 3bwu h GLU 23 Ca 0.24 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.60 3bwu h GLU 23 Cb 0.03 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.28 3bwu h GLU 23 CO -0.04 0.00 0.00 0.09 -1.00 0.00 0.00 179.01 178.06 3bwu n ASN 24 N -2.71 4.35 0.00 1.42 3.02 -0.57 -4.35 115.26 116.42 3bwu n ASN 24 Ca 0.00 -2.36 0.00 0.00 -0.03 0.00 0.00 54.58 52.19 3bwu n ASN 24 Cb 0.21 -0.55 0.00 0.00 -0.61 0.00 0.00 39.78 38.84 3bwu n ASN 24 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3bwu n GLY 25 N 1.15 0.54 3.77 7.41 0.00 -0.34 -5.05 105.19 112.67 3bwu n GLY 25 Ca 0.24 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.85 3bwu n GLY 25 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 3bwu s GLN 26 N -0.85 4.43 -0.05 1.61 0.74 -0.81 -4.96 119.66 119.77 3bwu s GLN 26 Ca 0.00 2.08 -0.11 0.00 0.05 0.00 0.00 55.36 57.38 3bwu s GLN 26 Cb 0.00 -3.10 -0.31 0.00 1.10 0.00 0.00 33.01 30.71 3bwu s GLN 26 CO 0.00 -0.07 0.66 0.93 -0.55 0.00 0.00 175.29 176.26 3bwu h GLU 27 N 3.49 0.40 -3.58 1.67 5.08 -1.89 -3.40 114.58 116.35 3bwu h GLU 27 Ca -0.48 -0.68 -0.30 0.00 -1.00 0.00 0.00 59.36 56.90 3bwu h GLU 27 Cb 1.22 0.25 -0.34 0.00 0.50 0.00 0.00 28.75 30.39 3bwu h GLU 27 CO 0.66 1.32 -0.73 -1.17 -1.00 0.00 0.00 179.01 178.09 3bwu s LEU 28 N -7.30 1.15 0.83 1.33 2.96 -1.26 -5.08 118.68 111.31 3bwu s LEU 28 Ca -0.16 0.02 -0.12 0.00 -0.22 0.00 0.00 54.13 53.65 3bwu s LEU 28 Cb 0.05 -0.10 0.09 0.00 0.50 0.00 0.00 46.19 46.74 3bwu s LEU 28 CO 0.85 -0.12 1.11 -2.84 -1.32 0.00 0.00 176.35 174.04 3bwu s PRO 29 N 1.00 1.78 0.59 0.98 0.02 -1.26 -4.83 135.00 133.28 3bwu s PRO 29 Ca -0.09 0.50 -0.20 0.00 0.02 0.00 0.00 61.00 61.24 3bwu s PRO 29 Cb -0.12 -1.90 -0.03 0.00 0.02 0.00 0.00 34.50 32.47 3bwu s PRO 29 CO -0.03 -1.80 1.27 -2.30 -0.33 0.00 0.00 177.00 173.81 3bwu n PRO 30 N -3.53 1.34 -3.79 5.54 -0.02 -1.26 -4.94 135.00 128.33 3bwu n PRO 30 Ca 0.07 0.51 0.00 0.00 -2.02 0.00 0.00 63.50 62.05 3bwu n PRO 30 Cb 0.57 -2.49 0.00 0.00 -0.02 0.00 0.00 33.50 31.57 3bwu n PRO 30 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3bwu n GLY 31 N 0.91 -2.31 3.39 -1.23 0.00 -0.28 -5.00 105.19 100.68 3bwu n GLY 31 Ca 0.13 -1.24 -0.35 0.00 0.00 0.00 0.00 46.02 44.57 3bwu n GLY 31 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3bwu s THR 32 N -2.21 3.69 0.02 2.61 2.01 -1.26 0.13 115.64 120.64 3bwu s THR 32 Ca 0.00 -0.40 0.05 0.00 0.31 0.00 0.00 61.69 61.65 3bwu s THR 32 Cb 0.00 -2.67 -0.02 0.00 0.01 0.00 0.00 72.50 69.82 3bwu s THR 32 CO 0.00 0.42 -0.14 -0.31 -0.69 0.00 0.00 174.62 173.90 3bwu s TYR 33 N 1.20 1.27 -0.25 4.92 2.02 -0.47 -4.91 117.35 121.13 3bwu s TYR 33 Ca 0.03 -0.31 -0.29 0.00 -0.37 0.00 0.00 57.07 56.13 3bwu s TYR 33 Cb -0.14 -0.78 -0.00 0.00 -0.40 0.00 0.00 41.96 40.63 3bwu s TYR 33 CO 0.00 0.02 1.28 0.50 -1.57 0.00 0.00 175.55 175.78 3bwu s ARG 34 N -0.84 4.04 0.10 -0.62 6.06 -1.26 -0.72 118.95 125.70 3bwu s ARG 34 Ca 0.03 1.39 0.03 0.00 -2.50 0.00 0.00 55.73 54.69 3bwu s ARG 34 Cb -0.07 -3.83 -0.04 0.00 0.06 0.00 0.00 34.95 31.07 3bwu s ARG 34 CO 0.01 -0.96 -0.10 0.14 -2.50 0.00 0.00 175.30 171.89 3bwu s VAL 35 N 4.03 0.93 -0.22 7.11 -7.23 -0.70 -4.91 120.40 119.41 3bwu s VAL 35 Ca 0.55 -1.72 -0.18 0.00 -1.81 0.00 0.00 61.98 58.82 3bwu s VAL 35 Cb -0.18 -1.45 -0.03 0.00 0.56 0.00 0.00 36.38 35.27 3bwu s VAL 35 CO 0.19 -0.62 0.51 -1.81 -0.31 0.00 0.00 175.10 173.06 3bwu s ASP 36 N -2.60 6.50 -0.23 4.85 1.01 -0.68 -1.78 116.67 123.73 3bwu s ASP 36 Ca 0.07 0.60 -0.11 0.00 0.71 0.00 0.00 52.55 53.83 3bwu s ASP 36 Cb -0.01 -2.28 -0.05 0.00 1.01 0.00 0.00 42.92 41.59 3bwu s ASP 36 CO -0.01 -0.21 0.17 -0.63 0.21 0.00 0.00 175.17 174.70 3bwu s ILE 37 N 1.86 5.36 -0.02 0.77 1.01 0.15 -0.49 121.20 129.83 3bwu s ILE 37 Ca 0.22 0.21 0.05 0.00 0.00 0.00 0.00 60.65 61.14 3bwu s ILE 37 Cb -0.15 -3.51 -0.03 0.00 0.01 0.00 0.00 42.46 38.78 3bwu s ILE 37 CO 0.09 0.35 -0.18 -0.31 0.00 0.00 0.00 174.94 174.89 3bwu s TYR 38 N 1.00 2.58 -0.11 3.97 2.02 -0.03 -0.23 117.35 126.56 3bwu s TYR 38 Ca 0.08 -0.25 0.00 0.00 -0.37 0.00 0.00 57.07 56.54 3bwu s TYR 38 Cb -0.13 -1.56 0.02 0.00 -0.40 0.00 0.00 41.96 39.89 3bwu s TYR 38 CO 0.04 0.15 -0.10 -1.17 -1.57 0.00 0.00 175.55 172.90 3bwu s LEU 39 N -0.86 1.37 -1.44 -1.29 2.96 0.06 -0.51 118.68 118.97 3bwu s LEU 39 Ca 0.12 -0.34 -0.10 0.00 -0.22 0.00 0.00 54.13 53.59 3bwu s LEU 39 Cb -0.10 -0.91 0.05 0.00 0.50 0.00 0.00 46.19 45.73 3bwu s LEU 39 CO 0.01 -0.08 1.01 0.59 -1.32 0.00 0.00 176.35 176.56 3bwu n ASN 40 N 4.69 -4.65 0.00 3.68 3.02 0.10 -1.16 115.26 120.94 3bwu n ASN 40 Ca -0.15 -0.71 0.00 0.00 -0.03 0.00 0.00 54.58 53.69 3bwu n ASN 40 Cb 0.50 -4.29 0.00 0.00 -0.61 0.00 0.00 39.78 35.39 3bwu n ASN 40 CO 0.00 0.00 0.00 -3.20 -2.62 0.00 0.00 177.26 171.44 3bwu n ASN 41 N -2.93 -2.69 -4.64 6.41 5.15 -1.26 -5.00 115.26 110.30 3bwu n ASN 41 Ca -0.03 0.00 -0.34 0.00 -0.60 0.00 0.00 54.58 53.61 3bwu n ASN 41 Cb 0.56 -1.60 -0.10 0.00 -0.53 0.00 0.00 39.78 38.11 3bwu n ASN 41 CO 0.00 0.00 0.00 -0.83 1.40 0.00 0.00 177.26 177.83 3bwu s GLY 42 N -2.00 1.91 0.04 8.20 0.00 -0.31 -5.07 107.32 110.09 3bwu s GLY 42 Ca 0.00 -0.74 -0.30 0.00 0.00 0.00 0.00 44.72 43.67 3bwu s GLY 42 CO 0.00 0.05 1.65 -0.47 0.00 0.00 0.00 173.10 174.32 3bwu s TYR 43 N 0.34 2.33 -0.22 1.90 5.04 -1.26 -0.76 117.35 124.72 3bwu s TYR 43 Ca 0.03 0.31 -0.13 0.00 -2.44 0.00 0.00 57.07 54.84 3bwu s TYR 43 Cb -0.12 -3.94 -0.09 0.00 0.35 0.00 0.00 41.96 38.15 3bwu s TYR 43 CO 0.00 -3.82 -0.31 -1.33 -1.34 0.00 0.00 175.55 168.76 3bwu n MET 44 N 5.93 0.49 -3.62 4.97 2.81 0.69 -4.93 117.12 123.45 3bwu n MET 44 Ca 0.16 0.21 -0.02 0.00 -1.81 0.00 0.00 57.70 56.24 3bwu n MET 44 Cb 0.41 -1.34 -0.01 0.00 -0.71 0.00 0.00 33.22 31.57 3bwu n MET 44 CO 0.00 0.00 0.00 0.00 1.51 0.00 0.00 175.97 177.48 3bwu s ALA 45 N -2.51 -2.01 -0.20 3.04 0.00 -1.16 -5.01 121.76 113.91 3bwu s ALA 45 Ca -0.32 0.86 0.01 0.00 0.00 0.00 0.00 51.96 52.51 3bwu s ALA 45 Cb 0.11 0.30 0.03 0.00 0.00 0.00 0.00 23.12 23.56 3bwu s ALA 45 CO 0.41 -0.88 -0.14 0.99 0.00 0.00 0.00 175.76 176.14 3bwu s THR 46 N -2.70 1.87 0.22 0.00 2.01 -1.26 0.31 115.64 116.09 3bwu s THR 46 Ca 0.11 -1.04 -0.22 0.00 0.31 0.00 0.00 61.69 60.85 3bwu s THR 46 Cb 0.01 -1.83 0.06 0.00 0.01 0.00 0.00 72.50 70.75 3bwu s THR 46 CO -0.04 0.31 0.92 0.00 -0.69 0.00 0.00 174.62 175.13 3bwu s ARG 47 N 1.32 1.49 0.21 4.92 1.70 -0.73 -4.95 118.95 122.91 3bwu s ARG 47 Ca 0.01 -0.89 -0.30 0.00 -0.47 0.00 0.00 55.73 54.07 3bwu s ARG 47 Cb -0.15 0.46 -0.09 0.00 -0.57 0.00 0.00 34.95 34.60 3bwu s ARG 47 CO -0.10 -0.69 1.35 -0.51 -1.08 0.00 0.00 175.30 174.27 3bwu s ASP 48 N -3.10 6.82 -0.04 -2.89 1.11 -1.26 -1.72 116.67 115.59 3bwu s ASP 48 Ca 0.15 2.48 0.03 0.00 0.18 0.00 0.00 52.55 55.40 3bwu s ASP 48 Cb -0.03 -2.61 0.01 0.00 1.07 0.00 0.00 42.92 41.35 3bwu s ASP 48 CO 0.05 -0.58 -0.11 -0.69 1.18 0.00 0.00 175.17 175.02 3bwu s VAL 49 N 0.08 1.02 -0.08 -1.27 1.01 0.10 -4.94 120.40 116.32 3bwu s VAL 49 Ca 0.58 -0.45 -0.24 0.00 0.00 0.00 0.00 61.98 61.86 3bwu s VAL 49 Cb -0.38 -0.91 -0.03 0.00 0.00 0.00 0.00 36.38 35.05 3bwu s VAL 49 CO 0.40 0.32 0.73 -0.89 0.00 0.00 0.00 175.10 175.65 3bwu s THR 50 N 0.39 5.01 -0.15 3.92 2.01 -1.26 -1.36 115.64 124.19 3bwu s THR 50 Ca -0.08 1.49 -0.03 0.00 0.31 0.00 0.00 61.69 63.38 3bwu s THR 50 Cb -0.12 -4.06 -0.03 0.00 0.01 0.00 0.00 72.50 68.30 3bwu s THR 50 CO 0.02 0.21 -0.05 -0.36 -0.69 0.00 0.00 174.62 173.75 3bwu s PHE 51 N 1.06 3.00 0.24 4.92 0.08 0.12 -0.53 117.98 126.87 3bwu s PHE 51 Ca 0.38 -0.35 0.10 0.00 0.12 0.00 0.00 56.93 57.18 3bwu s PHE 51 Cb -0.18 -1.95 -0.04 0.00 -0.57 0.00 0.00 43.02 40.28 3bwu s PHE 51 CO 0.17 -0.07 -0.08 -0.80 -0.10 0.00 0.00 175.22 174.35 3bwu s ASN 52 N 0.38 4.20 0.30 1.36 0.01 -0.15 -1.12 114.94 119.91 3bwu s ASN 52 Ca -0.05 -0.72 -0.29 0.00 -0.71 0.00 0.00 52.86 51.09 3bwu s ASN 52 Cb -0.14 -0.66 -0.13 0.00 0.41 0.00 0.00 41.25 40.73 3bwu s ASN 52 CO 0.03 0.04 1.35 0.41 -1.51 0.00 0.00 177.10 177.42 3bwu n THR 53 N -0.52 1.58 -3.87 1.60 -1.04 -1.26 -0.07 114.28 110.69 3bwu n THR 53 Ca -0.08 -0.40 -0.08 0.00 -2.04 0.00 0.00 64.05 61.46 3bwu n THR 53 Cb 0.58 -1.56 -0.01 0.00 -1.82 0.00 0.00 70.33 67.52 3bwu n THR 53 CO 0.00 0.00 0.00 -0.83 -0.64 0.00 0.00 175.07 173.60 3bwu s GLY 54 N -0.06 0.13 -0.05 3.41 0.00 -0.47 -4.70 107.32 105.59 3bwu s GLY 54 Ca 0.60 -0.51 -0.00 0.00 0.00 0.00 0.00 44.72 44.81 3bwu s GLY 54 CO 0.57 -0.23 1.96 1.22 0.00 0.00 0.00 173.10 176.63 3bwu n ASP 55 N -0.70 5.42 -4.93 1.64 8.00 -1.26 -4.26 116.55 120.45 3bwu n ASP 55 Ca -0.05 -2.49 -0.25 0.00 0.71 0.00 0.00 54.79 52.71 3bwu n ASP 55 Cb 0.60 -1.10 -0.01 0.00 -0.02 0.00 0.00 41.12 40.59 3bwu n ASP 55 CO 0.00 0.00 0.00 -0.55 -0.39 0.00 0.00 177.20 176.26 3bwu s SER 56 N 1.69 6.29 0.32 -2.24 0.15 -1.26 -4.99 113.70 113.66 3bwu s SER 56 Ca 0.05 0.59 0.01 0.00 0.70 0.00 0.00 55.95 57.30 3bwu s SER 56 Cb 0.04 -2.09 0.57 0.00 -1.71 0.00 0.00 66.02 62.82 3bwu s SER 56 CO -0.00 -0.37 1.96 1.05 1.20 0.00 0.00 173.24 177.08 3bwu h GLU 57 N 0.65 0.94 -0.18 5.44 9.09 -1.90 -1.42 114.58 127.21 3bwu h GLU 57 Ca -0.49 -0.06 0.00 0.00 0.05 0.00 0.00 59.36 58.86 3bwu h GLU 57 Cb 1.21 -0.21 0.00 0.00 -1.65 0.00 0.00 28.75 28.10 3bwu h GLU 57 CO 0.62 0.62 0.00 0.00 0.05 0.00 0.00 179.01 180.30 3bwu n GLN 58 N -4.45 1.70 -0.29 1.06 10.64 -1.26 -4.92 117.38 119.86 3bwu n GLN 58 Ca 0.10 -1.06 0.00 0.00 -1.83 0.00 0.00 57.00 54.21 3bwu n GLN 58 Cb 0.12 -1.38 0.00 0.00 -0.86 0.00 0.00 30.24 28.12 3bwu n GLN 58 CO 0.00 0.00 0.00 0.41 -1.83 0.00 0.00 177.06 175.64 3bwu n GLY 59 N 1.10 2.20 3.16 2.61 0.00 -0.53 -4.66 105.19 109.08 3bwu n GLY 59 Ca 0.15 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 46.04 3bwu n GLY 59 CO 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 173.32 173.06 3bwu s ILE 60 N -3.21 0.85 -0.00 -0.61 -4.36 -1.26 -1.37 121.20 111.24 3bwu s ILE 60 Ca 0.00 -1.66 -0.01 0.00 -0.26 0.00 0.00 60.65 58.71 3bwu s ILE 60 Cb 0.00 -1.37 -0.00 0.00 1.25 0.00 0.00 42.46 42.34 3bwu s ILE 60 CO 0.00 -0.62 0.02 0.68 0.24 0.00 0.00 174.94 175.26 3bwu s VAL 61 N -2.63 0.04 0.37 8.37 -7.23 0.90 -4.66 120.40 115.55 3bwu s VAL 61 Ca 0.06 -0.33 -0.25 0.00 -1.81 0.00 0.00 61.98 59.64 3bwu s VAL 61 Cb -0.02 -0.15 -0.09 0.00 0.56 0.00 0.00 36.38 36.69 3bwu s VAL 61 CO -0.01 -0.18 1.09 -2.16 -0.31 0.00 0.00 175.10 173.52 3bwu s PRO 62 N -0.54 4.24 -0.51 4.82 0.04 -1.26 -0.98 135.00 140.81 3bwu s PRO 62 Ca -0.06 1.64 -0.20 0.00 0.04 0.00 0.00 61.00 62.43 3bwu s PRO 62 Cb -0.04 -2.71 0.06 0.00 0.04 0.00 0.00 34.50 31.85 3bwu s PRO 62 CO -0.00 -0.10 0.66 0.00 0.04 0.00 0.00 177.00 177.60 3bwu s LEU 64 N 2.78 2.34 0.61 0.00 1.43 -1.26 -4.57 118.68 120.01 3bwu s LEU 64 Ca 0.17 -0.47 -0.08 0.00 -1.03 0.00 0.00 54.13 52.72 3bwu s LEU 64 Cb -0.19 -1.49 0.00 0.00 0.03 0.00 0.00 46.19 44.55 3bwu s LEU 64 CO 0.13 0.16 0.95 0.42 0.23 0.00 0.00 176.35 178.24 3bwu s THR 65 N 0.35 3.78 0.19 5.49 -4.23 -1.26 -0.60 115.64 119.37 3bwu s THR 65 Ca -0.16 0.20 -0.13 0.00 -1.18 0.00 0.00 61.69 60.42 3bwu s THR 65 Cb -0.17 -3.52 0.11 0.00 1.34 0.00 0.00 72.50 70.26 3bwu s THR 65 CO 0.08 -0.58 1.70 -0.09 -0.54 0.00 0.00 174.62 175.18 3bwu h ARG 66 N -0.28 0.17 -0.80 3.99 2.43 -1.77 -0.83 114.38 117.29 3bwu h ARG 66 Ca -0.45 -0.01 -0.01 0.00 -0.81 0.00 0.00 59.98 58.69 3bwu h ARG 66 Cb 1.25 -0.04 -0.04 0.00 -0.42 0.00 0.00 29.97 30.72 3bwu h ARG 66 CO 0.62 0.11 0.44 0.00 -1.51 0.00 0.00 179.97 179.63 3bwu h ALA 67 N 1.41 1.02 -0.27 2.80 0.00 -1.94 0.00 119.26 122.28 3bwu h ALA 67 Ca 0.25 -0.12 -0.01 0.00 0.00 0.00 0.00 54.91 55.03 3bwu h ALA 67 Cb 0.35 -0.32 -0.01 0.00 0.00 0.00 0.00 17.79 17.81 3bwu h ALA 67 CO -0.37 0.53 0.14 1.96 0.00 0.00 0.00 179.25 181.51 3bwu h GLN 68 N 1.10 0.39 -0.73 0.00 4.20 -1.81 -1.18 115.11 117.08 3bwu h GLN 68 Ca 0.28 -0.05 -0.03 0.00 0.06 0.00 0.00 58.65 58.91 3bwu h GLN 68 Cb 0.03 -0.07 -0.03 0.00 0.30 0.00 0.00 27.48 27.70 3bwu h GLN 68 CO -0.05 0.35 0.34 -0.07 -0.67 0.00 0.00 178.83 178.73 3bwu h LEU 69 N 0.32 0.97 -0.88 1.46 3.38 -0.86 -2.58 115.31 117.11 3bwu h LEU 69 Ca 0.10 -0.14 -0.02 0.00 0.09 0.00 0.00 57.88 57.90 3bwu h LEU 69 Cb 0.08 -0.25 -0.04 0.00 0.09 0.00 0.00 40.66 40.54 3bwu h LEU 69 CO -0.01 0.84 0.49 0.00 0.09 0.00 0.00 178.44 179.85 3bwu h ALA 70 N 1.17 1.13 0.00 1.53 0.00 -0.81 -1.62 119.26 120.65 3bwu h ALA 70 Ca 0.25 -0.13 -0.00 0.00 0.00 0.00 0.00 54.91 55.03 3bwu h ALA 70 Cb 0.14 -0.35 -0.00 0.00 0.00 0.00 0.00 17.79 17.58 3bwu h ALA 70 CO -0.03 0.64 -0.02 0.66 0.00 0.00 0.00 179.25 180.50 3bwu h SER 71 N 1.24 0.00 0.06 0.00 4.64 -0.83 -0.57 113.55 118.08 3bwu h SER 71 Ca 0.31 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.63 3bwu h SER 71 Cb 0.03 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.12 3bwu h SER 71 CO -0.05 0.02 -0.09 0.23 -0.87 0.00 0.00 176.83 176.07 3bwu n MET 72 N -3.16 1.44 0.00 4.77 2.00 -0.67 -4.93 117.12 116.57 3bwu n MET 72 Ca -0.01 -0.88 0.00 0.00 0.00 0.00 0.00 57.70 56.81 3bwu n MET 72 Cb 0.20 -1.48 0.00 0.00 0.00 0.00 0.00 33.22 31.94 3bwu n MET 72 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 175.97 176.38 3bwu n GLY 73 N 1.24 0.91 3.73 3.03 0.00 -0.22 -5.05 105.19 108.83 3bwu n GLY 73 Ca 0.16 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.77 3bwu n GLY 73 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 3bwu s LEU 74 N 0.00 4.38 -0.92 0.99 2.96 -0.83 -0.12 118.68 125.14 3bwu s LEU 74 Ca 0.00 2.56 -0.21 0.00 -0.22 0.00 0.00 54.13 56.26 3bwu s LEU 74 Cb 0.00 -3.60 0.09 0.00 0.50 0.00 0.00 46.19 43.18 3bwu s LEU 74 CO 0.00 -0.74 1.22 0.21 -1.32 0.00 0.00 176.35 175.73 3bwu s ASN 75 N 0.86 6.51 0.44 3.68 2.47 0.40 -4.32 114.94 124.97 3bwu s ASN 75 Ca 0.65 -1.66 0.15 0.00 0.42 0.00 0.00 52.86 52.42 3bwu s ASN 75 Cb -0.41 -2.47 0.97 0.00 -1.45 0.00 0.00 41.25 37.90 3bwu s ASN 75 CO 0.35 -1.29 1.97 0.71 -3.72 0.00 0.00 177.10 175.12 3bwu h THR 76 N 6.18 1.13 0.00 -5.21 1.35 -1.92 0.12 112.91 114.56 3bwu h THR 76 Ca 0.10 -0.73 -0.00 0.00 -0.55 0.00 0.00 66.41 65.23 3bwu h THR 76 Cb 1.03 1.40 -0.00 0.00 -1.73 0.00 0.00 68.15 68.84 3bwu h THR 76 CO 1.23 0.21 -0.02 0.00 -0.25 0.00 0.00 175.52 176.69 3bwu h ALA 77 N 1.79 1.11 -0.00 6.62 0.00 -1.96 -2.22 119.26 124.60 3bwu h ALA 77 Ca -0.00 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.89 3bwu h ALA 77 Cb 0.38 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.17 3bwu h ALA 77 CO 0.03 0.03 -0.20 -1.13 0.00 0.00 0.00 179.25 177.97 3bwu n SER 78 N -3.28 0.43 -4.47 0.00 3.41 0.03 -4.73 113.62 105.02 3bwu n SER 78 Ca -0.02 -0.30 -0.37 0.00 -0.26 0.00 0.00 58.87 57.91 3bwu n SER 78 Cb 0.15 -0.06 -0.12 0.00 -0.26 0.00 0.00 64.21 63.92 3bwu n SER 78 CO 0.00 0.00 0.00 -0.69 -0.16 0.00 0.00 175.04 174.19 3bwu s VAL 79 N -2.72 4.60 0.12 -3.33 1.01 -0.84 -5.03 120.40 114.21 3bwu s VAL 79 Ca 0.21 -0.18 -0.32 0.00 0.00 0.00 0.00 61.98 61.68 3bwu s VAL 79 Cb 0.19 -3.22 -0.12 0.00 0.00 0.00 0.00 36.38 33.23 3bwu s VAL 79 CO 0.55 0.23 1.77 0.00 0.00 0.00 0.00 175.10 177.66 3bwu n ALA 80 N 4.97 1.95 -0.24 5.51 0.00 -1.26 -2.18 120.51 129.26 3bwu n ALA 80 Ca -0.15 0.35 0.00 0.00 0.00 0.00 0.00 53.44 53.64 3bwu n ALA 80 Cb 0.51 -2.52 0.00 0.00 0.00 0.00 0.00 19.45 17.44 3bwu n ALA 80 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3bwu n GLY 81 N 4.04 1.94 0.24 0.00 0.00 -1.26 -4.88 105.19 105.27 3bwu n GLY 81 Ca 0.18 0.00 0.08 0.00 0.00 0.00 0.00 46.02 46.28 3bwu n GLY 81 CO 0.00 0.00 0.00 1.98 0.00 0.00 0.00 173.32 175.30 3bwu h MET 82 N 2.71 0.00 0.00 1.61 -1.53 -1.71 -1.67 114.93 114.34 3bwu h MET 82 Ca 0.00 0.00 0.00 0.00 -3.44 0.00 0.00 59.70 56.26 3bwu h MET 82 Cb 0.00 0.00 0.00 0.00 -0.55 0.00 0.00 31.60 31.05 3bwu h MET 82 CO 0.00 0.16 0.00 -2.95 0.14 0.00 0.00 176.91 174.26 3bwu h ASN 83 N 0.00 0.00 0.87 1.39 -1.07 -1.84 -2.73 115.58 112.19 3bwu h ASN 83 Ca -0.00 0.00 0.00 0.00 0.07 0.00 0.00 56.30 56.37 3bwu h ASN 83 Cb 0.33 0.00 0.00 0.00 -2.07 0.00 0.00 38.32 36.58 3bwu h ASN 83 CO 0.02 0.00 -0.37 0.18 0.07 0.00 0.00 177.43 177.34 3bwu n LEU 84 N -2.40 0.51 -4.82 6.14 4.77 -0.63 -4.91 117.00 115.66 3bwu n LEU 84 Ca 0.01 0.26 -0.33 0.00 -0.03 0.00 0.00 56.01 55.92 3bwu n LEU 84 Cb 0.20 -0.29 -0.07 0.00 -2.33 0.00 0.00 43.42 40.93 3bwu n LEU 84 CO 0.19 -0.01 0.65 -0.76 -1.33 0.00 0.00 177.39 176.13 3bwu s LEU 85 N -3.63 3.93 0.72 2.23 1.43 -1.03 -5.04 118.68 117.29 3bwu s LEU 85 Ca 0.10 1.68 -0.12 0.00 -1.03 0.00 0.00 54.13 54.75 3bwu s LEU 85 Cb 0.16 -4.53 0.03 0.00 0.03 0.00 0.00 46.19 41.88 3bwu s LEU 85 CO 0.66 -0.37 1.10 0.00 0.23 0.00 0.00 176.35 177.96 3bwu s ALA 86 N -2.20 2.37 0.28 4.21 0.00 -1.26 -4.92 121.76 120.24 3bwu s ALA 86 Ca 0.62 0.37 0.01 0.00 0.00 0.00 0.00 51.96 52.96 3bwu s ALA 86 Cb -0.09 -3.28 0.57 0.00 0.00 0.00 0.00 23.12 20.32 3bwu s ALA 86 CO 0.14 -1.52 1.79 -0.44 0.00 0.00 0.00 175.76 175.73 3bwu h ASP 87 N -0.61 0.72 -0.11 0.00 3.32 -1.99 -1.95 116.42 115.80 3bwu h ASP 87 Ca -0.45 0.08 0.00 0.00 0.02 0.00 0.00 57.03 56.68 3bwu h ASP 87 Cb 1.24 -0.06 0.00 0.00 0.22 0.00 0.00 39.33 40.73 3bwu h ASP 87 CO 0.53 0.33 0.00 0.47 -1.72 0.00 0.00 179.24 178.85 3bwu n ASP 88 N -4.76 2.32 -4.76 6.45 8.00 -1.26 -4.39 116.55 118.15 3bwu n ASP 88 Ca 0.19 -1.78 -0.39 0.00 0.71 0.00 0.00 54.79 53.52 3bwu n ASP 88 Cb 0.43 -0.06 0.01 0.00 -0.02 0.00 0.00 41.12 41.48 3bwu n ASP 88 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 3bwu s ALA 89 N -1.88 3.10 -0.26 2.24 0.00 -0.74 -4.90 121.76 119.32 3bwu s ALA 89 Ca 0.34 1.27 -0.29 0.00 0.00 0.00 0.00 51.96 53.28 3bwu s ALA 89 Cb 0.20 -3.52 -0.01 0.00 0.00 0.00 0.00 23.12 19.80 3bwu s ALA 89 CO 0.31 -1.03 1.33 0.00 0.00 0.00 0.00 175.76 176.37 3bwu s VAL 91 N 4.26 4.19 -1.05 0.00 1.01 0.24 -4.91 120.40 124.13 3bwu s VAL 91 Ca 0.57 1.50 -0.19 0.00 0.00 0.00 0.00 61.98 63.86 3bwu s VAL 91 Cb -0.19 -3.96 -0.08 0.00 0.00 0.00 0.00 36.38 32.15 3bwu s VAL 91 CO 0.22 -0.05 2.04 -2.65 0.00 0.00 0.00 175.10 174.65 3bwu n PRO 92 N 5.76 2.04 -0.18 2.72 -0.02 -1.26 -4.63 135.00 139.44 3bwu n PRO 92 Ca 0.12 -2.17 -0.02 0.00 -2.02 0.00 0.00 63.50 59.41 3bwu n PRO 92 Cb 0.45 -3.09 0.04 0.00 -0.02 0.00 0.00 33.50 30.89 3bwu n PRO 92 CO 0.00 0.00 0.00 1.25 1.98 0.00 0.00 175.50 178.73 3bwu h LEU 93 N 12.45 -0.57 -0.07 2.45 5.85 -1.93 -1.66 115.31 131.83 3bwu h LEU 93 Ca 0.47 0.17 0.00 0.00 0.84 0.00 0.00 57.88 59.36 3bwu h LEU 93 Cb 0.67 0.36 0.00 0.00 0.37 0.00 0.00 40.66 42.06 3bwu h LEU 93 CO 1.91 -0.20 0.00 0.35 -0.34 0.00 0.00 178.44 180.16 3bwu n THR 94 N -5.39 0.41 -0.11 1.05 -2.24 -1.26 -1.54 114.28 105.19 3bwu n THR 94 Ca 0.05 -0.06 -0.13 0.00 -2.27 0.00 0.00 64.05 61.64 3bwu n THR 94 Cb 0.30 -0.65 -0.14 0.00 -2.10 0.00 0.00 70.33 67.74 3bwu n THR 94 CO 0.00 0.00 0.00 0.35 -0.57 0.00 0.00 175.07 174.85 3bwu n THR 95 N -1.86 1.40 0.12 4.28 -2.24 -0.97 -4.49 114.28 110.52 3bwu n THR 95 Ca 0.06 -0.74 -0.01 0.00 -2.27 0.00 0.00 64.05 61.09 3bwu n THR 95 Cb 0.35 -0.82 0.08 0.00 -2.10 0.00 0.00 70.33 67.84 3bwu n THR 95 CO 0.00 0.00 0.00 0.24 -0.57 0.00 0.00 175.07 174.74 3bwu h MET 96 N 0.00 0.00 -4.85 -0.78 2.07 -1.28 -3.41 114.93 106.68 3bwu h MET 96 Ca -0.55 0.00 -0.68 0.00 -2.07 0.00 0.00 59.70 56.40 3bwu h MET 96 Cb 2.10 0.00 -0.34 0.00 -1.87 0.00 0.00 31.60 31.49 3bwu h MET 96 CO -0.01 0.68 -0.75 0.08 1.07 0.00 0.00 176.91 177.97 3bwu s VAL 97 N -3.20 2.67 0.23 -2.22 1.01 -0.59 -4.75 120.40 113.55 3bwu s VAL 97 Ca 0.01 -1.34 -0.31 0.00 0.00 0.00 0.00 61.98 60.33 3bwu s VAL 97 Cb 0.11 -2.47 -0.12 0.00 0.00 0.00 0.00 36.38 33.90 3bwu s VAL 97 CO 0.76 0.03 1.68 0.00 0.00 0.00 0.00 175.10 177.58 3bwu s GLN 98 N 1.23 4.13 0.00 2.72 0.00 -1.26 -1.88 119.66 124.60 3bwu s GLN 98 Ca -0.04 2.59 0.00 0.00 -0.00 0.00 0.00 55.36 57.90 3bwu s GLN 98 Cb -0.19 -3.07 0.00 0.00 0.00 0.00 0.00 33.01 29.76 3bwu s GLN 98 CO -0.04 -0.71 0.00 -0.25 0.00 0.00 0.00 175.29 174.29 3bwu n ASP 99 N 3.53 -1.06 -4.77 12.60 8.00 -1.26 -4.77 116.55 128.81 3bwu n ASP 99 Ca 0.14 0.00 -0.37 0.00 0.71 0.00 0.00 54.79 55.26 3bwu n ASP 99 Cb 0.36 -0.74 -0.02 0.00 -0.02 0.00 0.00 41.12 40.69 3bwu n ASP 99 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 3bwu s ALA 100 N -2.87 3.09 0.13 2.24 0.00 -0.79 -4.69 121.76 118.87 3bwu s ALA 100 Ca 0.00 0.88 0.04 0.00 0.00 0.00 0.00 51.96 52.88 3bwu s ALA 100 Cb 0.00 -3.35 -0.04 0.00 0.00 0.00 0.00 23.12 19.73 3bwu s ALA 100 CO 0.00 -0.47 -0.10 0.95 0.00 0.00 0.00 175.76 176.14 3bwu s THR 101 N -1.51 1.07 -0.11 0.00 -4.23 -0.55 -4.61 115.64 105.69 3bwu s THR 101 Ca 0.59 -1.93 -0.05 0.00 -1.18 0.00 0.00 61.69 59.12 3bwu s THR 101 Cb -0.28 -1.70 0.05 0.00 1.34 0.00 0.00 72.50 71.92 3bwu s THR 101 CO 0.34 -0.70 0.25 0.00 -0.54 0.00 0.00 174.62 173.97 3bwu s ALA 102 N -3.09 -0.55 -0.05 3.99 0.00 -1.26 -1.39 121.76 119.40 3bwu s ALA 102 Ca 0.13 0.98 -0.03 0.00 0.00 0.00 0.00 51.96 53.05 3bwu s ALA 102 Cb 0.01 -0.70 0.03 0.00 0.00 0.00 0.00 23.12 22.46 3bwu s ALA 102 CO -0.00 -0.27 0.11 -1.58 0.00 0.00 0.00 175.76 174.02 3bwu s HIS 103 N 1.46 -0.12 -0.25 0.00 5.04 -0.41 -5.01 115.29 116.00 3bwu s HIS 103 Ca -0.07 0.36 -0.10 0.00 -1.54 0.00 0.00 55.06 53.70 3bwu s HIS 103 Cb -0.11 -0.05 -0.04 0.00 0.04 0.00 0.00 32.58 32.42 3bwu s HIS 103 CO -0.08 -0.11 0.14 -1.17 -2.34 0.00 0.00 174.74 171.17 3bwu s LEU 104 N 0.69 3.87 -0.67 8.88 2.96 -1.26 -0.86 118.68 132.30 3bwu s LEU 104 Ca -0.05 -0.02 -0.26 0.00 -0.22 0.00 0.00 54.13 53.57 3bwu s LEU 104 Cb -0.07 -2.05 0.04 0.00 0.50 0.00 0.00 46.19 44.61 3bwu s LEU 104 CO -0.03 0.00 1.16 -0.62 -1.32 0.00 0.00 176.35 175.54 3bwu s ASP 105 N 1.43 6.24 0.16 3.68 -1.08 0.12 -4.92 116.67 122.30 3bwu s ASP 105 Ca 0.07 -0.43 -0.13 0.00 -0.52 0.00 0.00 52.55 51.54 3bwu s ASP 105 Cb -0.15 -2.51 0.05 0.00 -1.46 0.00 0.00 42.92 38.84 3bwu s ASP 105 CO 0.07 -1.61 1.68 0.58 0.52 0.00 0.00 175.17 176.41 3bwu h VAL 106 N 6.04 1.24 -0.87 1.11 2.07 -1.96 0.26 116.25 124.14 3bwu h VAL 106 Ca -0.27 -0.82 0.10 0.00 0.82 0.00 0.00 66.70 66.52 3bwu h VAL 106 Cb 1.06 0.75 -0.07 0.00 -1.52 0.00 0.00 31.29 31.50 3bwu h VAL 106 CO 1.22 0.30 0.51 1.23 0.02 0.00 0.00 177.57 180.85 3bwu h GLY 107 N 0.75 1.36 0.20 2.17 0.00 -1.98 -2.41 103.07 103.16 3bwu h GLY 107 Ca 0.17 -0.35 0.00 0.00 0.00 0.00 0.00 47.33 47.16 3bwu h GLY 107 CO -0.00 0.15 -0.78 -1.06 0.00 0.00 0.00 176.54 174.86 3bwu n GLN 108 N -4.70 0.15 -3.84 4.80 6.02 -1.13 -4.97 117.38 113.70 3bwu n GLN 108 Ca 0.15 -0.12 -0.27 0.00 -0.01 0.00 0.00 57.00 56.75 3bwu n GLN 108 Cb 0.28 -1.50 0.01 0.00 1.02 0.00 0.00 30.24 30.05 3bwu n GLN 108 CO 0.00 0.00 0.00 1.04 -1.01 0.00 0.00 177.06 177.09 3bwu n GLN 109 N -1.32 -2.76 -4.05 -1.09 3.00 0.84 -4.79 117.38 107.22 3bwu n GLN 109 Ca 0.05 0.44 -0.34 0.00 -0.01 0.00 0.00 57.00 57.14 3bwu n GLN 109 Cb 0.35 -4.43 -0.14 0.00 0.00 0.00 0.00 30.24 26.01 3bwu n GLN 109 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 177.06 177.56 3bwu s ARG 110 N -6.33 3.29 -0.39 -1.09 3.52 -0.77 -1.69 118.95 115.49 3bwu s ARG 110 Ca 0.16 -0.68 -0.15 0.00 -0.13 0.00 0.00 55.73 54.93 3bwu s ARG 110 Cb -0.06 -2.87 0.01 0.00 -1.56 0.00 0.00 34.95 30.47 3bwu s ARG 110 CO 0.87 -0.16 0.32 -1.17 -0.81 0.00 0.00 175.30 174.36 3bwu s LEU 111 N 1.32 4.86 -0.33 -0.88 2.96 0.35 -0.70 118.68 126.26 3bwu s LEU 111 Ca 0.04 -0.67 -0.12 0.00 -0.22 0.00 0.00 54.13 53.15 3bwu s LEU 111 Cb -0.14 -2.22 -0.02 0.00 0.50 0.00 0.00 46.19 44.31 3bwu s LEU 111 CO -0.05 -0.41 0.22 0.20 -1.32 0.00 0.00 176.35 174.99 3bwu s ASN 112 N 1.72 5.99 0.03 3.68 0.01 -0.04 -0.85 114.94 125.49 3bwu s ASN 112 Ca 0.07 -0.36 0.04 0.00 -0.71 0.00 0.00 52.86 51.90 3bwu s ASN 112 Cb -0.18 -2.12 -0.04 0.00 0.41 0.00 0.00 41.25 39.33 3bwu s ASN 112 CO 0.11 -0.20 -0.08 -0.76 -1.51 0.00 0.00 177.10 174.67 3bwu s LEU 113 N 1.72 3.13 -0.01 0.60 1.43 0.33 -1.29 118.68 124.59 3bwu s LEU 113 Ca 0.06 -0.21 0.05 0.00 -1.03 0.00 0.00 54.13 53.00 3bwu s LEU 113 Cb -0.17 -1.83 -0.01 0.00 0.03 0.00 0.00 46.19 44.21 3bwu s LEU 113 CO 0.10 0.25 -0.15 0.42 0.23 0.00 0.00 176.35 177.20 3bwu s THR 114 N -1.06 1.19 -0.04 5.49 -4.23 -0.49 -0.73 115.64 115.78 3bwu s THR 114 Ca 0.18 -0.66 0.01 0.00 -1.18 0.00 0.00 61.69 60.05 3bwu s THR 114 Cb -0.11 -1.00 0.02 0.00 1.34 0.00 0.00 72.50 72.75 3bwu s THR 114 CO 0.09 0.33 -0.05 -0.63 -0.54 0.00 0.00 174.62 173.82 3bwu s ILE 115 N -0.37 0.59 0.41 2.99 1.01 -1.26 -1.49 121.20 123.08 3bwu s ILE 115 Ca 0.06 -0.16 -0.26 0.00 0.00 0.00 0.00 60.65 60.29 3bwu s ILE 115 Cb -0.06 -0.60 -0.10 0.00 0.01 0.00 0.00 42.46 41.71 3bwu s ILE 115 CO -0.01 0.23 1.32 -2.65 0.00 0.00 0.00 174.94 173.84 3bwu n PRO 116 N 3.98 2.07 -0.02 2.79 -0.02 -1.26 -4.85 135.00 137.69 3bwu n PRO 116 Ca -0.25 0.73 0.22 0.00 -2.02 0.00 0.00 63.50 62.18 3bwu n PRO 116 Cb 0.51 -2.44 0.71 0.00 -0.02 0.00 0.00 33.50 32.26 3bwu n PRO 116 CO 0.00 0.00 0.00 0.37 1.98 0.00 0.00 175.50 177.85 3bwu h GLN 117 N 2.24 0.00 0.00 -0.52 5.75 -1.99 -0.91 115.11 119.68 3bwu h GLN 117 Ca -0.48 0.00 -0.00 0.00 -0.15 0.00 0.00 58.65 58.01 3bwu h GLN 117 Cb 1.28 0.00 -0.00 0.00 1.07 0.00 0.00 27.48 29.83 3bwu h GLN 117 CO 0.61 0.00 -0.01 0.00 -2.65 0.00 0.00 178.83 176.78 3bwu h ALA 118 N 1.66 1.25 -0.03 3.38 0.00 -1.99 -1.59 119.26 121.94 3bwu h ALA 118 Ca 0.28 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.18 3bwu h ALA 118 Cb 1.17 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.96 3bwu h ALA 118 CO -0.00 0.01 -0.02 1.19 0.00 0.00 0.00 179.25 180.43 3bwu n PHE 119 N -3.45 0.00 -3.34 0.00 3.72 -0.35 -4.97 117.46 109.07 3bwu n PHE 119 Ca -0.03 0.00 -0.34 0.00 -0.05 0.00 0.00 57.45 57.03 3bwu n PHE 119 Cb 0.09 0.00 -0.06 0.00 -0.94 0.00 0.00 39.48 38.57 3bwu n PHE 119 CO 0.00 0.00 0.00 -1.64 -0.05 0.00 0.00 176.76 175.07 3bwu s MET 120 N -1.90 3.95 0.19 -1.08 -1.94 -0.60 -0.46 119.30 117.47 3bwu s MET 120 Ca 0.26 0.48 -0.06 0.00 -1.71 0.00 0.00 55.69 54.65 3bwu s MET 120 Cb 0.19 -2.81 0.12 0.00 2.01 0.00 0.00 34.83 34.34 3bwu s MET 120 CO 0.29 0.40 1.59 0.77 -0.01 0.00 0.00 175.02 178.06 3bwu h SER 121 N 3.15 0.85 0.00 3.03 0.02 -0.79 -3.43 113.55 116.39 3bwu h SER 121 Ca -0.48 -0.33 0.00 0.00 -0.84 0.00 0.00 61.79 60.14 3bwu h SER 121 Cb 1.18 -0.23 0.00 0.00 0.14 0.00 0.00 62.40 63.49 3bwu h SER 121 CO 0.67 1.06 0.00 0.59 -1.14 0.00 0.00 176.83 178.01