#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3dku s PHE 2 N 0.00 3.45 -0.25 1.12 5.36 -1.26 -5.09 117.98 121.31 3dku s PHE 2 Ca 0.00 0.78 -0.02 0.00 -0.96 0.00 0.00 56.93 56.73 3dku s PHE 2 Cb 0.00 -2.18 0.14 0.00 -0.34 0.00 0.00 43.02 40.64 3dku s PHE 2 CO 0.00 0.34 0.41 0.15 -1.46 0.00 0.00 175.22 174.66 3dku s LYS 3 N -2.69 0.38 0.71 10.12 1.02 -1.26 -5.16 119.74 122.87 3dku s LYS 3 Ca 0.44 0.61 -0.11 0.00 0.02 0.00 0.00 55.97 56.93 3dku s LYS 3 Cb -0.12 -0.32 0.02 0.00 -0.52 0.00 0.00 37.83 36.89 3dku s LYS 3 CO 0.22 -0.64 1.10 -1.25 -0.92 0.00 0.00 175.35 173.86 3dku s PRO 4 N 2.60 2.82 0.15 -1.68 0.04 -1.26 -5.00 135.00 132.66 3dku s PRO 4 Ca 0.14 0.48 -0.30 0.00 0.04 0.00 0.00 61.00 61.36 3dku s PRO 4 Cb -0.15 -2.02 -0.07 0.00 0.04 0.00 0.00 34.50 32.30 3dku s PRO 4 CO -0.17 -1.07 1.02 -1.01 0.04 0.00 0.00 177.00 175.82 3dku s HIS 5 N -3.35 3.73 -0.30 0.56 3.76 0.12 -4.88 115.29 114.94 3dku s HIS 5 Ca 0.58 1.72 -0.04 0.00 -0.15 0.00 0.00 55.06 57.18 3dku s HIS 5 Cb -0.11 -3.14 0.04 0.00 1.11 0.00 0.00 32.58 30.47 3dku s HIS 5 CO 0.52 -0.12 0.03 0.08 -0.85 0.00 0.00 174.74 174.40 3dku s VAL 6 N -0.16 3.37 0.37 -0.90 1.01 -1.26 0.24 120.40 123.06 3dku s VAL 6 Ca 0.48 -1.13 0.08 0.00 0.00 0.00 0.00 61.98 61.41 3dku s VAL 6 Cb -0.26 -2.85 -0.03 0.00 0.00 0.00 0.00 36.38 33.23 3dku s VAL 6 CO 0.32 -0.04 0.24 0.42 0.00 0.00 0.00 175.10 176.04 3dku s THR 7 N 1.35 2.98 -0.02 3.92 -4.23 0.60 -0.60 115.64 119.64 3dku s THR 7 Ca -0.02 -1.53 0.03 0.00 -1.18 0.00 0.00 61.69 58.99 3dku s THR 7 Cb -0.19 -3.04 0.00 0.00 1.34 0.00 0.00 72.50 70.61 3dku s THR 7 CO 0.00 -0.11 -0.10 0.68 -0.54 0.00 0.00 174.62 174.55 3dku s VAL 8 N -2.43 0.81 0.16 2.29 -7.23 -0.93 -0.70 120.40 112.37 3dku s VAL 8 Ca 0.41 -0.39 0.02 0.00 -1.81 0.00 0.00 61.98 60.22 3dku s VAL 8 Cb -0.03 -0.71 -0.05 0.00 0.56 0.00 0.00 36.38 36.16 3dku s VAL 8 CO 0.25 0.25 -0.02 0.00 -0.31 0.00 0.00 175.10 175.26 3dku s ALA 9 N 0.07 1.34 -0.12 1.32 0.00 -0.36 -2.22 121.76 121.78 3dku s ALA 9 Ca -0.01 -1.55 -0.01 0.00 0.00 0.00 0.00 51.96 50.39 3dku s ALA 9 Cb -0.07 0.40 0.03 0.00 0.00 0.00 0.00 23.12 23.48 3dku s ALA 9 CO 0.00 -0.27 -0.04 0.00 0.00 0.00 0.00 175.76 175.46 3dku s VAL 11 N 1.79 4.79 -0.24 0.00 1.01 -0.75 -3.85 120.40 123.15 3dku s VAL 11 Ca 0.04 0.34 -0.02 0.00 0.00 0.00 0.00 61.98 62.34 3dku s VAL 11 Cb -0.13 -4.20 0.02 0.00 0.00 0.00 0.00 36.38 32.06 3dku s VAL 11 CO -0.07 -0.55 -0.06 -0.69 0.00 0.00 0.00 175.10 173.73 3dku s VAL 12 N 2.92 2.94 -0.11 2.92 1.01 -1.26 -0.52 120.40 128.31 3dku s VAL 12 Ca 0.25 -0.94 0.03 0.00 0.00 0.00 0.00 61.98 61.33 3dku s VAL 12 Cb -0.14 -2.46 0.01 0.00 0.00 0.00 0.00 36.38 33.79 3dku s VAL 12 CO 0.19 0.24 -0.20 -2.28 0.00 0.00 0.00 175.10 173.05 3dku s HIS 13 N 1.35 2.32 -0.23 5.22 5.04 0.15 -1.95 115.29 127.19 3dku s HIS 13 Ca 0.01 -1.02 -0.13 0.00 -1.54 0.00 0.00 55.06 52.38 3dku s HIS 13 Cb -0.16 -1.59 0.07 0.00 0.04 0.00 0.00 32.58 30.94 3dku s HIS 13 CO -0.04 -0.45 0.56 0.00 -2.34 0.00 0.00 174.74 172.46 3dku s ALA 14 N 0.61 -1.51 -1.26 1.58 0.00 -0.73 -1.31 121.76 119.15 3dku s ALA 14 Ca -0.13 2.02 -0.14 0.00 0.00 0.00 0.00 51.96 53.70 3dku s ALA 14 Cb -0.17 -1.24 0.00 0.00 0.00 0.00 0.00 23.12 21.72 3dku s ALA 14 CO 0.04 -0.38 0.61 0.39 0.00 0.00 0.00 175.76 176.42 3dku n GLU 15 N 4.40 -1.85 -3.91 0.00 1.02 -1.26 -1.04 120.64 118.00 3dku n GLU 15 Ca -0.20 0.37 -0.31 0.00 -0.02 0.00 0.00 57.16 56.99 3dku n GLU 15 Cb 0.57 -4.03 -0.02 0.00 -0.02 0.00 0.00 31.44 27.93 3dku n GLU 15 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 3dku n GLY 16 N -1.88 -0.46 3.11 0.62 0.00 -1.26 -4.96 105.19 100.36 3dku n GLY 16 Ca -0.18 0.11 -0.13 0.00 0.00 0.00 0.00 46.02 45.82 3dku n GLY 16 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3dku s LYS 17 N -6.59 0.67 0.06 1.61 3.01 -0.20 -4.63 119.74 113.67 3dku s LYS 17 Ca 0.62 -0.98 0.06 0.00 -1.01 0.00 0.00 55.97 54.66 3dku s LYS 17 Cb -0.34 -0.34 -0.04 0.00 -1.01 0.00 0.00 37.83 36.10 3dku s LYS 17 CO 0.76 0.05 -0.10 -0.06 0.51 0.00 0.00 175.35 176.51 3dku s PHE 18 N -2.10 2.75 -0.09 3.18 0.08 0.25 -1.77 117.98 120.28 3dku s PHE 18 Ca -0.02 -0.14 -0.17 0.00 0.12 0.00 0.00 56.93 56.73 3dku s PHE 18 Cb -0.05 -1.50 -0.05 0.00 -0.57 0.00 0.00 43.02 40.86 3dku s PHE 18 CO -0.01 0.38 0.44 -1.17 -0.10 0.00 0.00 175.22 174.76 3dku s LEU 19 N -1.81 4.33 0.01 -0.37 2.96 -0.82 -1.17 118.68 121.81 3dku s LEU 19 Ca 0.19 0.83 0.01 0.00 -0.22 0.00 0.00 54.13 54.94 3dku s LEU 19 Cb -0.11 -2.64 -0.01 0.00 0.50 0.00 0.00 46.19 43.94 3dku s LEU 19 CO 0.10 0.10 -0.04 -0.69 -1.32 0.00 0.00 176.35 174.50 3dku s VAL 20 N 0.12 0.31 0.13 1.68 1.01 -0.36 -4.36 120.40 118.93 3dku s VAL 20 Ca 0.24 -0.35 0.05 0.00 0.00 0.00 0.00 61.98 61.93 3dku s VAL 20 Cb -0.15 -0.30 -0.04 0.00 0.00 0.00 0.00 36.38 35.88 3dku s VAL 20 CO 0.11 -0.03 0.04 0.68 0.00 0.00 0.00 175.10 175.89 3dku s VAL 21 N -0.38 4.09 -0.22 2.92 -7.23 -0.04 -1.26 120.40 118.28 3dku s VAL 21 Ca -0.02 -1.11 -0.06 0.00 -1.81 0.00 0.00 61.98 58.99 3dku s VAL 21 Cb -0.03 -3.01 -0.03 0.00 0.56 0.00 0.00 36.38 33.87 3dku s VAL 21 CO -0.00 0.01 0.03 -0.70 -0.31 0.00 0.00 175.10 174.13 3dku s GLU 22 N -2.67 3.65 0.23 4.82 2.12 -0.35 -1.35 118.70 125.15 3dku s GLU 22 Ca 0.28 -0.49 0.11 0.00 0.36 0.00 0.00 54.97 55.22 3dku s GLU 22 Cb -0.11 -3.19 -0.05 0.00 0.26 0.00 0.00 34.13 31.04 3dku s GLU 22 CO 0.20 -0.07 -0.17 -1.21 -0.54 0.00 0.00 175.26 173.47 3dku s GLU 23 N 1.25 1.78 -0.31 4.30 2.02 0.11 0.45 118.70 128.29 3dku s GLU 23 Ca 0.04 -1.54 -0.04 0.00 0.02 0.00 0.00 54.97 53.44 3dku s GLU 23 Cb -0.15 -1.92 0.04 0.00 0.10 0.00 0.00 34.13 32.20 3dku s GLU 23 CO 0.02 0.38 0.05 0.99 0.02 0.00 0.00 175.26 176.72 3dku s THR 24 N -2.04 3.44 -0.13 3.63 2.01 -1.26 0.42 115.64 121.72 3dku s THR 24 Ca 0.26 -1.13 -0.09 0.00 0.31 0.00 0.00 61.69 61.04 3dku s THR 24 Cb -0.07 -2.91 -0.04 0.00 0.01 0.00 0.00 72.50 69.49 3dku s THR 24 CO 0.14 -0.07 0.17 0.27 -0.69 0.00 0.00 174.62 174.44 3dku s ILE 25 N 1.36 5.44 0.00 1.82 -4.36 0.17 -4.84 121.20 120.79 3dku s ILE 25 Ca -0.02 0.27 0.00 0.00 -0.26 0.00 0.00 60.65 60.64 3dku s ILE 25 Cb -0.19 -3.45 0.00 0.00 1.25 0.00 0.00 42.46 40.07 3dku s ILE 25 CO 0.01 0.57 0.00 0.59 0.24 0.00 0.00 174.94 176.34 3dku n ASN 26 N 2.38 0.00 -0.60 4.36 3.02 -1.26 -0.34 115.26 122.83 3dku n ASN 26 Ca -0.18 0.00 0.05 0.00 -0.03 0.00 0.00 54.58 54.42 3dku n ASN 26 Cb 0.54 0.00 0.14 0.00 -0.61 0.00 0.00 39.78 39.85 3dku n ASN 26 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3dku n GLY 27 N 0.00 2.34 3.72 7.41 0.00 -1.26 -4.99 105.19 112.42 3dku n GLY 27 Ca 0.00 -0.36 -0.35 0.00 0.00 0.00 0.00 46.02 45.31 3dku n GLY 27 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3dku s LYS 28 N -0.99 3.55 -0.34 1.61 2.20 0.54 -5.09 119.74 121.23 3dku s LYS 28 Ca 0.21 -0.29 -0.15 0.00 -0.36 0.00 0.00 55.97 55.38 3dku s LYS 28 Cb 0.11 -3.10 -0.01 0.00 -1.51 0.00 0.00 37.83 33.33 3dku s LYS 28 CO 0.15 0.55 0.34 0.00 -0.36 0.00 0.00 175.35 176.03 3dku s ALA 29 N -0.40 3.50 0.03 3.13 0.00 -1.26 -0.66 121.76 126.10 3dku s ALA 29 Ca 0.10 -1.25 0.06 0.00 0.00 0.00 0.00 51.96 50.87 3dku s ALA 29 Cb -0.12 -2.79 -0.02 0.00 0.00 0.00 0.00 23.12 20.19 3dku s ALA 29 CO 0.02 -1.06 -0.18 -0.51 0.00 0.00 0.00 175.76 174.03 3dku s LEU 30 N 1.96 2.14 0.13 0.00 2.01 0.17 -4.84 118.68 120.24 3dku s LEU 30 Ca 0.11 -0.45 -0.07 0.00 0.01 0.00 0.00 54.13 53.72 3dku s LEU 30 Cb -0.17 -0.83 -0.06 0.00 0.01 0.00 0.00 46.19 45.14 3dku s LEU 30 CO 0.11 0.13 0.40 0.26 1.01 0.00 0.00 176.35 178.27 3dku s TRP 31 N -0.73 3.51 0.06 0.29 0.51 0.13 -0.71 118.94 122.01 3dku s TRP 31 Ca 0.05 0.67 -0.07 0.00 -2.12 0.00 0.00 56.10 54.64 3dku s TRP 31 Cb -0.08 -2.09 -0.01 0.00 -0.81 0.00 0.00 33.47 30.48 3dku s TRP 31 CO 0.01 0.45 0.14 1.21 -0.51 0.00 0.00 176.95 178.25 3dku s ASN 32 N -2.17 0.17 0.58 2.95 2.47 -0.45 0.08 114.94 118.57 3dku s ASN 32 Ca 0.39 -0.62 -0.19 0.00 0.42 0.00 0.00 52.86 52.85 3dku s ASN 32 Cb -0.13 0.29 -0.04 0.00 -1.45 0.00 0.00 41.25 39.92 3dku s ASN 32 CO 0.22 -0.64 1.19 -1.10 -3.72 0.00 0.00 177.10 173.05 3dku s GLN 33 N -3.39 3.06 -0.30 0.43 1.11 -1.26 -0.86 119.66 118.44 3dku s GLN 33 Ca 0.01 1.79 -0.37 0.00 0.01 0.00 0.00 55.36 56.80 3dku s GLN 33 Cb 0.03 -1.95 -0.13 0.00 -1.01 0.00 0.00 33.01 29.95 3dku s GLN 33 CO -0.08 -1.13 2.00 -2.30 0.01 0.00 0.00 175.29 173.79 3dku n PRO 34 N -1.52 1.17 -4.04 2.91 -0.02 -1.25 -4.72 135.00 127.52 3dku n PRO 34 Ca 0.13 0.38 -0.13 0.00 -2.02 0.00 0.00 63.50 61.86 3dku n PRO 34 Cb 0.50 -2.31 -0.04 0.00 -0.02 0.00 0.00 33.50 31.63 3dku n PRO 34 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3dku s ALA 35 N 5.58 0.42 0.00 3.55 0.00 -1.26 -1.45 121.76 128.59 3dku s ALA 35 Ca 1.04 -1.31 0.00 0.00 0.00 0.00 0.00 51.96 51.69 3dku s ALA 35 Cb -0.95 1.09 0.00 0.00 0.00 0.00 0.00 23.12 23.26 3dku s ALA 35 CO 0.56 -0.82 0.00 0.41 0.00 0.00 0.00 175.76 175.91 3dku n GLY 36 N -0.52 -0.73 3.79 0.00 0.00 -0.94 -4.95 105.19 101.84 3dku n GLY 36 Ca -0.01 -1.23 -0.34 0.00 0.00 0.00 0.00 46.02 44.45 3dku n GLY 36 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 3dku s HIS 37 N -2.00 2.85 0.45 1.61 3.76 -1.26 -2.18 115.29 118.52 3dku s HIS 37 Ca 0.00 1.55 -0.23 0.00 -0.15 0.00 0.00 55.06 56.24 3dku s HIS 37 Cb 0.00 -3.14 -0.08 0.00 1.11 0.00 0.00 32.58 30.47 3dku s HIS 37 CO 0.00 -1.20 1.10 -1.17 -0.85 0.00 0.00 174.74 172.62 3dku s LEU 38 N -3.85 4.00 0.43 0.89 2.96 0.23 -4.85 118.68 118.50 3dku s LEU 38 Ca 0.69 2.14 0.06 0.00 -0.22 0.00 0.00 54.13 56.80 3dku s LEU 38 Cb -0.19 -4.31 -0.06 0.00 0.50 0.00 0.00 46.19 42.13 3dku s LEU 38 CO 0.27 -0.78 0.06 -1.61 -1.32 0.00 0.00 176.35 172.97 3dku s GLU 39 N -2.77 2.07 0.88 1.98 2.02 -1.26 -4.96 118.70 116.65 3dku s GLU 39 Ca 0.63 -2.09 -0.13 0.00 0.02 0.00 0.00 54.97 53.40 3dku s GLU 39 Cb -0.24 -1.72 0.06 0.00 0.10 0.00 0.00 34.13 32.34 3dku s GLU 39 CO 0.29 -0.13 0.77 0.00 0.02 0.00 0.00 175.26 176.21 3dku n ALA 40 N -1.10 -1.47 -3.29 5.21 0.00 -1.26 -3.39 120.51 115.21 3dku n ALA 40 Ca -0.06 -0.49 -0.19 0.00 0.00 0.00 0.00 53.44 52.70 3dku n ALA 40 Cb 0.66 -2.00 -0.04 0.00 0.00 0.00 0.00 19.45 18.08 3dku n ALA 40 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.50 177.25 3dku n ASP 41 N -2.31 -1.28 -3.88 0.00 10.43 -1.26 -4.90 116.55 113.34 3dku n ASP 41 Ca 0.10 -0.32 -0.13 0.00 2.57 0.00 0.00 54.79 57.01 3dku n ASP 41 Cb 0.52 -1.18 -0.14 0.00 1.84 0.00 0.00 41.12 42.16 3dku n ASP 41 CO 0.00 0.00 0.00 -0.70 -1.07 0.00 0.00 177.20 175.43 3dku s GLU 42 N -5.62 0.07 0.52 -1.24 2.12 -1.22 -5.04 118.70 108.29 3dku s GLU 42 Ca 0.37 -0.02 -0.18 0.00 0.36 0.00 0.00 54.97 55.51 3dku s GLU 42 Cb -0.22 -0.09 -0.07 0.00 0.26 0.00 0.00 34.13 34.00 3dku s GLU 42 CO 0.46 0.00 1.01 0.99 -0.54 0.00 0.00 175.26 177.18 3dku s THR 43 N 0.07 4.17 0.39 -1.70 2.01 -1.26 -4.76 115.64 114.56 3dku s THR 43 Ca -0.01 1.15 0.07 0.00 0.31 0.00 0.00 61.69 63.21 3dku s THR 43 Cb -0.01 -3.56 0.29 0.00 0.01 0.00 0.00 72.50 69.23 3dku s THR 43 CO -0.00 -0.49 1.99 -0.07 -0.69 0.00 0.00 174.62 175.36 3dku h LEU 44 N 1.08 0.56 -0.25 4.42 3.38 -1.97 0.28 115.31 122.80 3dku h LEU 44 Ca -0.48 -0.00 -0.11 0.00 0.09 0.00 0.00 57.88 57.38 3dku h LEU 44 Cb 1.20 -0.12 -0.00 0.00 0.09 0.00 0.00 40.66 41.82 3dku h LEU 44 CO 0.60 0.37 -0.27 0.58 0.09 0.00 0.00 178.44 179.81 3dku h VAL 45 N 0.64 1.31 -0.38 1.22 2.07 -1.93 -1.95 116.25 117.22 3dku h VAL 45 Ca 0.26 -1.45 -0.00 0.00 0.82 0.00 0.00 66.70 66.33 3dku h VAL 45 Cb 0.20 1.67 -0.02 0.00 -1.52 0.00 0.00 31.29 31.62 3dku h VAL 45 CO -0.07 0.45 0.22 -0.33 0.02 0.00 0.00 177.57 177.86 3dku h GLU 46 N 0.34 0.51 -0.28 1.57 5.08 -1.69 -1.55 114.58 118.56 3dku h GLU 46 Ca 0.04 -0.04 -0.11 0.00 -1.00 0.00 0.00 59.36 58.24 3dku h GLU 46 Cb 0.84 -0.11 -0.01 0.00 0.50 0.00 0.00 28.75 29.96 3dku h GLU 46 CO 0.07 0.37 -0.30 0.00 -1.00 0.00 0.00 179.01 178.15 3dku h ALA 47 N 1.72 0.95 -0.13 3.43 0.00 -0.26 0.94 119.26 125.92 3dku h ALA 47 Ca 0.14 -0.39 -0.08 0.00 0.00 0.00 0.00 54.91 54.58 3dku h ALA 47 Cb -0.01 -0.13 0.00 0.00 0.00 0.00 0.00 17.79 17.66 3dku h ALA 47 CO -0.03 0.61 -0.25 0.00 0.00 0.00 0.00 179.25 179.59 3dku h ALA 48 N 1.17 0.20 -0.72 0.00 0.00 -0.53 -0.24 119.26 119.14 3dku h ALA 48 Ca 0.06 -0.39 -0.06 0.00 0.00 0.00 0.00 54.91 54.53 3dku h ALA 48 Cb 0.77 -0.03 -0.03 0.00 0.00 0.00 0.00 17.79 18.50 3dku h ALA 48 CO 0.06 0.18 0.23 0.00 0.00 0.00 0.00 179.25 179.72 3dku h ALA 49 N 0.54 0.94 0.00 0.00 0.00 -1.21 -0.94 119.26 118.59 3dku h ALA 49 Ca 0.00 -0.22 -0.00 0.00 0.00 0.00 0.00 54.91 54.69 3dku h ALA 49 Cb 0.84 -0.28 0.00 0.00 0.00 0.00 0.00 17.79 18.35 3dku h ALA 49 CO 0.06 0.62 -0.00 -0.09 0.00 0.00 0.00 179.25 179.83 3dku h ARG 50 N 1.06 -0.00 -0.66 0.00 2.43 -0.69 -2.06 114.38 114.45 3dku h ARG 50 Ca 0.23 0.00 -0.01 0.00 -0.81 0.00 0.00 59.98 59.39 3dku h ARG 50 Cb 0.30 0.00 -0.03 0.00 -0.42 0.00 0.00 29.97 29.82 3dku h ARG 50 CO -0.01 0.02 0.37 0.93 -1.51 0.00 0.00 179.97 179.77 3dku h GLU 51 N -0.03 0.90 -0.35 0.20 4.39 -0.78 0.54 114.58 119.46 3dku h GLU 51 Ca -0.00 -0.09 -0.05 0.00 0.34 0.00 0.00 59.36 59.56 3dku h GLU 51 Cb 0.03 -0.18 -0.01 0.00 -0.10 0.00 0.00 28.75 28.48 3dku h GLU 51 CO 0.00 0.66 0.03 1.25 -1.16 0.00 0.00 179.01 179.79 3dku h LEU 52 N 0.91 0.57 0.13 1.33 5.85 -0.91 -1.65 115.31 121.54 3dku h LEU 52 Ca 0.23 -0.28 -0.01 0.00 0.84 0.00 0.00 57.88 58.67 3dku h LEU 52 Cb 0.01 -0.15 0.00 0.00 0.37 0.00 0.00 40.66 40.89 3dku h LEU 52 CO -0.04 0.71 -0.06 -0.25 -0.34 0.00 0.00 178.44 178.46 3dku h TRP 53 N 0.41 -0.16 -0.67 1.25 7.01 -1.20 -0.81 115.95 121.79 3dku h TRP 53 Ca 0.10 -0.00 0.19 0.00 2.11 0.00 0.00 58.89 61.29 3dku h TRP 53 Cb 0.40 0.05 -0.03 0.00 -2.10 0.00 0.00 29.16 27.48 3dku h TRP 53 CO 0.03 0.09 0.53 0.93 -2.79 0.00 0.00 178.44 177.23 3dku h GLU 54 N -0.40 0.00 -0.00 2.65 5.08 -0.79 -1.45 114.58 119.66 3dku h GLU 54 Ca -0.02 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.34 3dku h GLU 54 Cb 0.33 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.58 3dku h GLU 54 CO 0.03 0.00 -0.36 0.39 -1.00 0.00 0.00 179.01 178.07 3dku n GLU 55 N -4.12 3.66 0.00 2.33 1.02 -0.63 -3.24 120.64 119.66 3dku n GLU 55 Ca 0.13 -0.13 0.00 0.00 -0.02 0.00 0.00 57.16 57.14 3dku n GLU 55 Cb 0.78 -0.95 0.00 0.00 -0.02 0.00 0.00 31.44 31.25 3dku n GLU 55 CO 0.00 0.00 0.00 0.25 1.18 0.00 0.00 177.13 178.56 3dku n THR 56 N -0.99 0.00 0.00 2.62 -2.24 -0.34 -4.11 114.28 109.21 3dku n THR 56 Ca 0.02 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.80 3dku n THR 56 Cb 0.15 0.00 0.00 0.00 -2.10 0.00 0.00 70.33 68.38 3dku n THR 56 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3dku n GLY 57 N 0.25 3.03 3.66 3.38 0.00 -0.56 0.88 105.19 115.83 3dku n GLY 57 Ca 0.00 0.00 -0.44 0.00 0.00 0.00 0.00 46.02 45.58 3dku n GLY 57 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 3dku n ILE 58 N -0.90 1.47 -3.82 -0.61 2.08 -1.26 -4.85 119.36 111.47 3dku n ILE 58 Ca 0.00 -0.37 -0.36 0.00 0.56 0.00 0.00 62.75 62.58 3dku n ILE 58 Cb 0.00 -1.40 -0.12 0.00 -0.75 0.00 0.00 39.64 37.36 3dku n ILE 58 CO 0.00 0.00 0.00 -0.55 0.56 0.00 0.00 176.55 176.56 3dku s SER 59 N -0.06 5.13 -0.01 4.38 0.15 -1.26 -3.35 113.70 118.68 3dku s SER 59 Ca 0.63 -1.66 -0.27 0.00 0.70 0.00 0.00 55.95 55.35 3dku s SER 59 Cb -0.64 -1.79 0.06 0.00 -1.71 0.00 0.00 66.02 61.94 3dku s SER 59 CO 0.56 -0.42 0.61 0.00 1.20 0.00 0.00 173.24 175.19 3dku s ALA 60 N 1.21 -1.59 -0.08 5.45 0.00 -1.26 -5.12 121.76 120.36 3dku s ALA 60 Ca 0.02 1.03 0.01 0.00 0.00 0.00 0.00 51.96 53.02 3dku s ALA 60 Cb -0.21 0.15 -0.03 0.00 0.00 0.00 0.00 23.12 23.03 3dku s ALA 60 CO -0.02 -0.42 -0.08 -0.65 0.00 0.00 0.00 175.76 174.59 3dku s GLN 61 N -1.65 2.89 0.20 0.00 -1.52 -1.26 -4.53 119.66 113.79 3dku s GLN 61 Ca -0.09 -0.58 -0.32 0.00 -1.95 0.00 0.00 55.36 52.42 3dku s GLN 61 Cb -0.01 -2.61 -0.15 0.00 -0.22 0.00 0.00 33.01 30.03 3dku s GLN 61 CO 0.05 0.57 1.28 -2.30 -0.25 0.00 0.00 175.29 174.64 3dku n PRO 62 N 2.51 1.58 -0.13 2.91 -0.02 -1.26 -4.87 135.00 135.71 3dku n PRO 62 Ca -0.18 0.56 -0.19 0.00 -2.02 0.00 0.00 63.50 61.67 3dku n PRO 62 Cb 0.53 -2.13 -0.12 0.00 -0.02 0.00 0.00 33.50 31.76 3dku n PRO 62 CO 0.00 0.00 0.00 1.04 1.98 0.00 0.00 175.50 178.52 3dku n GLN 63 N 1.88 0.64 -4.20 -0.52 6.02 -0.80 -5.02 117.38 115.38 3dku n GLN 63 Ca 0.13 0.16 -0.13 0.00 -0.01 0.00 0.00 57.00 57.16 3dku n GLN 63 Cb 0.28 -1.52 -0.10 0.00 1.02 0.00 0.00 30.24 29.92 3dku n GLN 63 CO 0.00 0.00 0.00 -1.01 -1.01 0.00 0.00 177.06 175.04 3dku s HIS 64 N -2.52 1.05 -0.12 1.08 3.76 -1.19 -4.55 115.29 112.81 3dku s HIS 64 Ca -0.35 -0.80 -0.11 0.00 -0.15 0.00 0.00 55.06 53.65 3dku s HIS 64 Cb 0.10 -0.57 -0.05 0.00 1.11 0.00 0.00 32.58 33.17 3dku s HIS 64 CO 0.59 -0.04 0.24 0.12 -0.85 0.00 0.00 174.74 174.80 3dku s PHE 65 N -3.26 3.56 -0.18 1.40 5.36 -0.10 -0.63 117.98 124.15 3dku s PHE 65 Ca 0.12 0.62 -0.15 0.00 -0.96 0.00 0.00 56.93 56.56 3dku s PHE 65 Cb 0.02 -2.16 -0.22 0.00 -0.34 0.00 0.00 43.02 40.33 3dku s PHE 65 CO -0.02 0.52 0.24 -0.89 -1.46 0.00 0.00 175.22 173.61 3dku n ILE 66 N 2.60 1.64 0.00 3.12 5.41 0.71 -0.96 119.36 131.88 3dku n ILE 66 Ca -0.16 -0.31 0.00 0.00 1.00 0.00 0.00 62.75 63.28 3dku n ILE 66 Cb 0.53 -1.90 0.00 0.00 -0.71 0.00 0.00 39.64 37.56 3dku n ILE 66 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 176.55 175.41 3dku n ARG 67 N -4.01 0.00 -4.58 0.38 0.63 -1.21 -4.61 116.66 103.25 3dku n ARG 67 Ca -0.34 0.00 -0.33 0.00 -0.92 0.00 0.00 57.85 56.26 3dku n ARG 67 Cb 0.85 0.00 -0.13 0.00 0.45 0.00 0.00 32.46 33.63 3dku n ARG 67 CO 0.00 0.00 0.00 1.41 -2.51 0.00 0.00 177.63 176.53 3dku s MET 68 N -2.00 3.43 -0.22 -0.14 -2.45 -1.26 0.48 119.30 117.13 3dku s MET 68 Ca 0.00 -0.59 -0.10 0.00 -1.25 0.00 0.00 55.69 53.75 3dku s MET 68 Cb 0.00 -2.76 -0.05 0.00 1.25 0.00 0.00 34.83 33.27 3dku s MET 68 CO 0.00 0.29 0.15 -1.01 1.05 0.00 0.00 175.02 175.50 3dku s HIS 69 N 0.18 3.35 0.03 4.11 3.76 -0.16 -4.94 115.29 121.62 3dku s HIS 69 Ca -0.04 0.27 -0.21 0.00 -0.15 0.00 0.00 55.06 54.92 3dku s HIS 69 Cb -0.14 -2.23 -0.06 0.00 1.11 0.00 0.00 32.58 31.26 3dku s HIS 69 CO 0.04 0.15 0.63 -1.14 -0.85 0.00 0.00 174.74 173.57 3dku s GLN 70 N 0.79 4.34 -0.21 1.40 0.74 -1.26 -1.50 119.66 123.96 3dku s GLN 70 Ca 0.08 0.82 -0.27 0.00 0.05 0.00 0.00 55.36 56.03 3dku s GLN 70 Cb -0.13 -3.32 0.10 0.00 1.10 0.00 0.00 33.01 30.77 3dku s GLN 70 CO 0.02 0.43 0.87 -0.46 -0.55 0.00 0.00 175.29 175.60 3dku s TRP 71 N -0.44 -0.57 -0.16 1.67 -0.00 -0.66 -5.04 118.94 113.74 3dku s TRP 71 Ca 0.32 1.25 0.01 0.00 -0.00 0.00 0.00 56.10 57.68 3dku s TRP 71 Cb -0.19 0.37 0.01 0.00 -0.00 0.00 0.00 33.47 33.65 3dku s TRP 71 CO 0.19 -0.37 -0.18 0.42 -0.00 0.00 0.00 176.95 177.01 3dku s ILE 72 N -0.30 2.38 0.69 5.86 1.01 -1.26 -0.54 121.20 129.04 3dku s ILE 72 Ca -0.02 -0.86 -0.15 0.00 0.00 0.00 0.00 60.65 59.63 3dku s ILE 72 Cb -0.03 -2.00 0.02 0.00 0.01 0.00 0.00 42.46 40.46 3dku s ILE 72 CO 0.01 0.52 1.14 0.00 0.00 0.00 0.00 174.94 176.61 3dku s ALA 73 N 0.98 2.33 0.41 9.38 0.00 0.18 -4.86 121.76 130.17 3dku s ALA 73 Ca -0.02 0.65 0.24 0.00 0.00 0.00 0.00 51.96 52.83 3dku s ALA 73 Cb -0.15 -3.37 1.27 0.00 0.00 0.00 0.00 23.12 20.88 3dku s ALA 73 CO -0.04 -1.51 1.67 -1.35 0.00 0.00 0.00 175.76 174.53 3dku h PRO 74 N -0.14 0.20 -0.97 0.00 0.11 -2.00 0.49 132.00 129.69 3dku h PRO 74 Ca -0.47 -0.01 -0.32 0.00 0.11 0.00 0.00 66.00 65.31 3dku h PRO 74 Cb 1.26 -0.05 -0.19 0.00 0.11 0.00 0.00 31.00 32.13 3dku h PRO 74 CO 0.52 0.13 0.41 -0.40 -0.21 0.00 0.00 178.00 178.46 3dku n ASP 75 N -4.76 3.61 -1.10 -2.05 5.75 -1.26 -4.88 116.55 111.86 3dku n ASP 75 Ca 0.33 -3.07 -0.14 0.00 -0.01 0.00 0.00 54.79 51.89 3dku n ASP 75 Cb 1.19 -0.73 -0.06 0.00 -1.03 0.00 0.00 41.12 40.50 3dku n ASP 75 CO 0.00 0.00 0.00 0.29 -0.11 0.00 0.00 177.20 177.38 3dku n LYS 76 N -0.53 -1.07 -2.88 0.11 4.01 0.17 -4.98 118.16 112.99 3dku n LYS 76 Ca 0.39 1.00 -0.42 0.00 -0.51 0.00 0.00 58.31 58.78 3dku n LYS 76 Cb 1.28 -5.13 -0.04 0.00 -0.51 0.00 0.00 35.03 30.63 3dku n LYS 76 CO 0.00 0.00 0.00 0.99 -1.11 0.00 0.00 177.40 177.28 3dku s THR 77 N -2.49 4.86 -0.12 -0.18 2.01 -1.23 -4.78 115.64 113.71 3dku s THR 77 Ca 0.00 1.62 -0.22 0.00 0.31 0.00 0.00 61.69 63.40 3dku s THR 77 Cb 0.00 -4.13 -0.03 0.00 0.01 0.00 0.00 72.50 68.34 3dku s THR 77 CO 0.00 -0.02 0.66 -2.16 -0.69 0.00 0.00 174.62 172.41 3dku s PRO 78 N 2.47 4.35 -0.05 4.92 0.04 -1.26 0.47 135.00 145.93 3dku s PRO 78 Ca 0.37 0.75 0.04 0.00 0.04 0.00 0.00 61.00 62.20 3dku s PRO 78 Cb -0.16 -3.49 -0.00 0.00 0.04 0.00 0.00 34.50 30.89 3dku s PRO 78 CO 0.10 -0.04 -0.17 -0.06 0.04 0.00 0.00 177.00 176.87 3dku s PHE 79 N 1.20 1.75 -0.36 0.56 0.08 0.30 0.12 117.98 121.62 3dku s PHE 79 Ca 0.33 -0.55 -0.08 0.00 0.12 0.00 0.00 56.93 56.76 3dku s PHE 79 Cb -0.17 -1.19 0.04 0.00 -0.57 0.00 0.00 43.02 41.13 3dku s PHE 79 CO 0.14 -0.21 0.15 -0.51 -0.10 0.00 0.00 175.22 174.69 3dku s LEU 80 N 0.17 4.51 -0.28 -0.37 1.02 0.14 -1.65 118.68 122.22 3dku s LEU 80 Ca -0.07 -1.14 -0.04 0.00 0.02 0.00 0.00 54.13 52.89 3dku s LEU 80 Cb -0.13 -1.92 0.02 0.00 0.02 0.00 0.00 46.19 44.18 3dku s LEU 80 CO 0.03 -0.36 0.02 -0.60 0.02 0.00 0.00 176.35 175.46 3dku s ARG 81 N 1.44 2.91 -0.33 1.70 3.52 -0.56 -0.29 118.95 127.34 3dku s ARG 81 Ca -0.00 -0.96 -0.18 0.00 -0.13 0.00 0.00 55.73 54.47 3dku s ARG 81 Cb -0.20 -3.21 -0.01 0.00 -1.56 0.00 0.00 34.95 29.98 3dku s ARG 81 CO 0.04 -0.45 0.49 -0.06 -0.81 0.00 0.00 175.30 174.51 3dku s PHE 82 N 1.40 3.20 -0.16 5.12 0.40 0.12 -0.99 117.98 127.08 3dku s PHE 82 Ca 0.01 0.27 -0.18 0.00 -0.60 0.00 0.00 56.93 56.43 3dku s PHE 82 Cb -0.17 -2.84 -0.04 0.00 0.51 0.00 0.00 43.02 40.48 3dku s PHE 82 CO -0.01 -0.46 0.47 -1.17 0.70 0.00 0.00 175.22 174.75 3dku s LEU 83 N 2.33 4.21 0.27 -0.37 2.96 0.18 -1.23 118.68 127.02 3dku s LEU 83 Ca 0.18 0.71 0.10 0.00 -0.22 0.00 0.00 54.13 54.90 3dku s LEU 83 Cb -0.16 -2.66 -0.04 0.00 0.50 0.00 0.00 46.19 43.84 3dku s LEU 83 CO 0.12 -0.07 -0.01 -0.36 -1.32 0.00 0.00 176.35 174.72 3dku s PHE 84 N 1.06 2.69 -0.02 5.38 0.40 -0.33 -0.21 117.98 126.95 3dku s PHE 84 Ca 0.24 -0.22 0.06 0.00 -0.60 0.00 0.00 56.93 56.40 3dku s PHE 84 Cb -0.15 -1.19 -0.03 0.00 0.51 0.00 0.00 43.02 42.16 3dku s PHE 84 CO 0.09 0.62 -0.19 0.00 0.70 0.00 0.00 175.22 176.44 3dku s ALA 85 N -2.33 2.47 -0.13 5.36 0.00 0.20 -1.81 121.76 125.52 3dku s ALA 85 Ca 0.31 -1.08 -0.04 0.00 0.00 0.00 0.00 51.96 51.16 3dku s ALA 85 Cb -0.06 -0.76 0.05 0.00 0.00 0.00 0.00 23.12 22.34 3dku s ALA 85 CO 0.20 0.55 0.06 0.42 0.00 0.00 0.00 175.76 176.99 3dku s ILE 86 N -0.73 0.07 -0.15 0.00 1.01 0.32 -1.91 121.20 119.80 3dku s ILE 86 Ca 0.12 -0.07 -0.23 0.00 0.00 0.00 0.00 60.65 60.46 3dku s ILE 86 Cb -0.10 -0.56 -0.02 0.00 0.01 0.00 0.00 42.46 41.78 3dku s ILE 86 CO 0.01 -0.11 0.73 -1.61 0.00 0.00 0.00 174.94 173.97 3dku s GLU 87 N 2.08 4.31 -0.03 2.79 0.41 -1.26 -0.67 118.70 126.32 3dku s GLU 87 Ca 0.02 0.86 -0.02 0.00 -0.41 0.00 0.00 54.97 55.42 3dku s GLU 87 Cb -0.15 -3.54 -0.04 0.00 -1.78 0.00 0.00 34.13 28.62 3dku s GLU 87 CO -0.07 -0.19 0.09 -0.51 -0.49 0.00 0.00 175.26 174.08 3dku s LEU 88 N 1.70 3.96 0.48 1.80 1.43 -0.42 -4.94 118.68 122.68 3dku s LEU 88 Ca 0.35 0.20 0.27 0.00 -1.03 0.00 0.00 54.13 53.92 3dku s LEU 88 Cb -0.17 -2.23 0.99 0.00 0.03 0.00 0.00 46.19 44.82 3dku s LEU 88 CO 0.13 0.30 1.85 -0.33 0.23 0.00 0.00 176.35 178.53 3dku h GLU 89 N 4.30 0.00 -2.39 1.70 4.39 -1.98 -3.38 114.58 117.22 3dku h GLU 89 Ca -0.50 0.00 -0.07 0.00 0.34 0.00 0.00 59.36 59.13 3dku h GLU 89 Cb 1.19 0.00 -0.24 0.00 -0.10 0.00 0.00 28.75 29.60 3dku h GLU 89 CO 0.61 0.12 -0.12 -1.14 -1.16 0.00 0.00 179.01 177.32 3dku s GLN 90 N -3.57 0.58 0.33 2.33 0.74 -1.26 -4.68 119.66 114.12 3dku s GLN 90 Ca 0.02 0.88 -0.27 0.00 0.05 0.00 0.00 55.36 56.05 3dku s GLN 90 Cb 0.09 0.16 -0.09 0.00 1.10 0.00 0.00 33.01 34.27 3dku s GLN 90 CO 0.61 -0.12 1.02 0.96 -0.55 0.00 0.00 175.29 177.21 3dku s ILE 91 N 0.98 3.83 0.34 -2.34 -4.36 -1.26 -4.96 121.20 113.42 3dku s ILE 91 Ca -0.06 1.58 0.03 0.00 -0.26 0.00 0.00 60.65 61.95 3dku s ILE 91 Cb -0.06 -3.90 -0.05 0.00 1.25 0.00 0.00 42.46 39.70 3dku s ILE 91 CO -0.09 0.18 0.10 0.00 0.24 0.00 0.00 174.94 175.37 3dku n PRO 93 N -0.71 0.23 -3.80 0.00 -0.02 -1.26 -5.01 135.00 124.44 3dku n PRO 93 Ca -0.03 0.11 -0.12 0.00 -2.02 0.00 0.00 63.50 61.44 3dku n PRO 93 Cb 0.66 -1.63 -0.11 0.00 -0.02 0.00 0.00 33.50 32.40 3dku n PRO 93 CO 0.00 0.00 0.00 -0.08 1.98 0.00 0.00 175.50 177.40 3dku s THR 94 N -1.93 0.02 -0.30 3.45 -1.32 -1.26 -4.66 115.64 109.64 3dku s THR 94 Ca 0.62 -0.16 -0.13 0.00 -1.21 0.00 0.00 61.69 60.81 3dku s THR 94 Cb -0.36 -0.38 0.18 0.00 -1.51 0.00 0.00 72.50 70.43 3dku s THR 94 CO 0.61 -0.09 1.06 -1.58 -2.21 0.00 0.00 174.62 172.42 3dku s GLN 95 N -0.28 0.16 0.00 7.08 0.74 0.26 -4.99 119.66 122.63 3dku s GLN 95 Ca -0.04 0.26 0.00 0.00 0.05 0.00 0.00 55.36 55.63 3dku s GLN 95 Cb -0.03 0.14 0.00 0.00 1.10 0.00 0.00 33.01 34.22 3dku s GLN 95 CO 0.01 -0.21 0.25 -2.30 -0.55 0.00 0.00 175.29 172.49 3dku n PRO 96 N 5.39 0.00 -1.39 1.67 -0.02 -1.26 -3.10 135.00 136.30 3dku n PRO 96 Ca -0.03 0.25 -0.10 0.00 -2.02 0.00 0.00 63.50 61.60 3dku n PRO 96 Cb 0.55 -0.44 -0.04 0.00 -0.02 0.00 0.00 33.50 33.55 3dku n PRO 96 CO 0.00 0.00 0.00 0.72 1.98 0.00 0.00 175.50 178.20 3dku n HIS 97 N -1.21 -0.05 -3.23 6.00 8.25 -1.26 -3.42 115.22 120.32 3dku n HIS 97 Ca 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.46 3dku n HIS 97 Cb 0.00 -2.01 -0.03 0.00 1.12 0.00 0.00 29.99 29.07 3dku n HIS 97 CO 0.00 0.00 0.00 0.34 0.64 0.00 0.00 176.34 177.32 3dku s ASP 98 N -2.86 -0.94 -0.77 0.41 3.68 -1.20 -4.86 116.67 110.13 3dku s ASP 98 Ca 0.00 0.74 -0.25 0.00 2.13 0.00 0.00 52.55 55.16 3dku s ASP 98 Cb 0.00 1.89 -0.02 0.00 -1.45 0.00 0.00 42.92 43.34 3dku s ASP 98 CO 0.00 -0.27 1.79 -0.94 0.13 0.00 0.00 175.17 175.88 3dku s SER 99 N 2.78 5.44 0.00 -0.34 1.04 -1.26 -1.62 113.70 119.74 3dku s SER 99 Ca 0.18 -0.29 0.00 0.00 0.48 0.00 0.00 55.95 56.31 3dku s SER 99 Cb -0.15 -2.55 0.00 0.00 0.10 0.00 0.00 66.02 63.42 3dku s SER 99 CO -0.19 -2.37 0.00 0.47 0.98 0.00 0.00 173.24 172.13 3dku n ASP 100 N 12.45 0.00 -4.49 7.02 8.00 -1.26 -5.07 116.55 133.20 3dku n ASP 100 Ca 0.27 0.00 -0.42 0.00 0.71 0.00 0.00 54.79 55.34 3dku n ASP 100 Cb 0.50 0.00 -0.10 0.00 -0.02 0.00 0.00 41.12 41.50 3dku n ASP 100 CO 0.00 0.00 0.00 -0.63 -0.39 0.00 0.00 177.20 176.18 3dku s ILE 101 N 0.00 5.19 -0.16 0.53 -1.09 -0.64 -4.13 121.20 120.89 3dku s ILE 101 Ca 0.00 -0.40 0.21 0.00 -2.23 0.00 0.00 60.65 58.23 3dku s ILE 101 Cb 0.00 -3.93 0.22 0.00 -1.58 0.00 0.00 42.46 37.17 3dku s ILE 101 CO 0.00 -0.29 1.62 0.44 -1.23 0.00 0.00 174.94 175.49 3dku h ASP 102 N 8.63 0.00 0.00 3.58 3.32 -0.33 -3.47 116.42 128.15 3dku h ASP 102 Ca -0.28 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.77 3dku h ASP 102 Cb 1.12 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.67 3dku h ASP 102 CO 0.74 0.24 0.00 0.00 -1.72 0.00 0.00 179.24 178.50 3dku s ARG 105 N -0.20 1.51 -0.12 0.00 1.81 -0.39 -4.98 118.95 116.57 3dku s ARG 105 Ca 0.03 -0.32 -0.21 0.00 -1.72 0.00 0.00 55.73 53.51 3dku s ARG 105 Cb -0.07 -1.37 -0.03 0.00 -0.45 0.00 0.00 34.95 33.03 3dku s ARG 105 CO -0.00 -0.08 0.62 -1.58 -0.68 0.00 0.00 175.30 173.58 3dku s TRP 106 N 1.01 3.49 -0.01 -0.53 0.52 -1.26 -1.23 118.94 120.93 3dku s TRP 106 Ca -0.08 1.05 -0.13 0.00 0.02 0.00 0.00 56.10 56.95 3dku s TRP 106 Cb -0.15 -2.74 0.02 0.00 -1.15 0.00 0.00 33.47 29.45 3dku s TRP 106 CO -0.00 0.02 0.27 0.54 0.02 0.00 0.00 176.95 177.79 3dku s VAL 107 N 1.14 0.06 0.90 4.03 0.11 -0.32 -4.91 120.40 121.42 3dku s VAL 107 Ca 0.32 -0.52 -0.12 0.00 -2.93 0.00 0.00 61.98 58.72 3dku s VAL 107 Cb -0.16 -0.57 0.13 0.00 -1.53 0.00 0.00 36.38 34.25 3dku s VAL 107 CO 0.13 -0.29 1.13 -0.94 -3.33 0.00 0.00 175.10 171.81 3dku s SER 108 N -1.33 3.61 0.01 3.54 1.04 -1.26 0.84 113.70 120.14 3dku s SER 108 Ca -0.14 1.02 -0.25 0.00 0.48 0.00 0.00 55.95 57.06 3dku s SER 108 Cb -0.06 -1.62 -0.19 0.00 0.10 0.00 0.00 66.02 64.25 3dku s SER 108 CO 0.04 -2.50 1.39 0.00 0.98 0.00 0.00 173.24 173.15 3dku h ALA 109 N -1.46 -0.02 -0.22 5.32 0.00 -1.97 -2.60 119.26 118.30 3dku h ALA 109 Ca -0.50 -0.18 -0.06 0.00 0.00 0.00 0.00 54.91 54.17 3dku h ALA 109 Cb 1.32 0.01 -0.01 0.00 0.00 0.00 0.00 17.79 19.11 3dku h ALA 109 CO 0.61 -0.34 -0.13 1.05 0.00 0.00 0.00 179.25 180.45 3dku h GLU 110 N -0.37 0.37 -0.45 0.00 9.09 -1.98 -0.49 114.58 120.75 3dku h GLU 110 Ca -0.00 -0.10 0.06 0.00 0.05 0.00 0.00 59.36 59.37 3dku h GLU 110 Cb 0.36 -0.04 -0.05 0.00 -1.65 0.00 0.00 28.75 27.36 3dku h GLU 110 CO 0.00 0.50 0.15 0.93 0.05 0.00 0.00 179.01 180.64 3dku h GLU 111 N 0.35 0.30 -0.09 1.06 5.08 -1.89 1.15 114.58 120.54 3dku h GLU 111 Ca 0.07 -0.02 -0.01 0.00 -1.00 0.00 0.00 59.36 58.40 3dku h GLU 111 Cb 0.44 -0.07 -0.00 0.00 0.50 0.00 0.00 28.75 29.62 3dku h GLU 111 CO 0.03 0.20 0.03 0.82 -1.00 0.00 0.00 179.01 179.08 3dku h ILE 112 N 0.31 1.16 -0.19 3.13 2.04 -0.96 -2.61 117.51 120.40 3dku h ILE 112 Ca 0.21 -0.48 0.00 0.00 1.00 0.00 0.00 64.86 65.59 3dku h ILE 112 Cb 0.22 1.32 -0.01 0.00 -0.74 0.00 0.00 36.82 37.62 3dku h ILE 112 CO -0.23 0.14 0.12 -0.07 0.00 0.00 0.00 178.15 178.12 3dku h LEU 113 N -0.04 0.22 0.00 1.44 3.38 -0.44 -2.16 115.31 117.71 3dku h LEU 113 Ca 0.03 -0.01 0.00 0.00 0.09 0.00 0.00 57.88 57.99 3dku h LEU 113 Cb 0.19 -0.05 0.00 0.00 0.09 0.00 0.00 40.66 40.89 3dku h LEU 113 CO -0.00 0.17 0.00 0.00 0.09 0.00 0.00 178.44 178.69 3dku n GLN 114 N -4.95 0.27 -3.72 1.13 6.02 0.39 -4.90 117.38 111.62 3dku n GLN 114 Ca -0.03 0.02 -0.32 0.00 -0.01 0.00 0.00 57.00 56.66 3dku n GLN 114 Cb 0.03 -1.50 -0.05 0.00 1.02 0.00 0.00 30.24 29.74 3dku n GLN 114 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 3dku s ALA 115 N -2.05 3.83 -2.04 -1.58 0.00 -0.82 -5.00 121.76 114.10 3dku s ALA 115 Ca 0.13 -0.61 0.18 0.00 0.00 0.00 0.00 51.96 51.66 3dku s ALA 115 Cb 0.06 -2.07 0.24 0.00 0.00 0.00 0.00 23.12 21.34 3dku s ALA 115 CO 0.11 0.70 1.16 0.43 0.00 0.00 0.00 175.76 178.15 3dku n SER 116 N 0.17 2.76 -1.48 0.00 7.64 -1.26 -4.54 113.62 116.91 3dku n SER 116 Ca -0.03 -1.81 -0.03 0.00 1.01 0.00 0.00 58.87 58.00 3dku n SER 116 Cb 0.52 -0.10 0.10 0.00 -1.01 0.00 0.00 64.21 63.71 3dku n SER 116 CO 0.00 0.00 0.00 -0.46 -3.01 0.00 0.00 175.04 171.57 3dku n ASN 117 N 1.04 2.40 -4.85 6.43 6.94 -1.26 -5.06 115.26 120.91 3dku n ASN 117 Ca 0.13 -3.21 -0.32 0.00 -0.02 0.00 0.00 54.58 51.16 3dku n ASN 117 Cb 0.47 -0.43 -0.03 0.00 -2.36 0.00 0.00 39.78 37.44 3dku n ASN 117 CO 0.00 0.00 0.00 -0.76 -1.03 0.00 0.00 177.26 175.47 3dku s LEU 118 N -2.75 3.60 0.15 -4.53 1.43 -1.26 -0.69 118.68 114.63 3dku s LEU 118 Ca 0.39 1.50 0.22 0.00 -1.03 0.00 0.00 54.13 55.21 3dku s LEU 118 Cb 0.38 -4.44 0.88 0.00 0.03 0.00 0.00 46.19 43.03 3dku s LEU 118 CO -0.06 -0.60 1.67 -1.14 0.23 0.00 0.00 176.35 176.46 3dku n ARG 119 N -1.69 0.13 -3.65 1.70 0.63 0.11 -4.67 116.66 109.23 3dku n ARG 119 Ca 0.06 0.30 -0.02 0.00 -0.92 0.00 0.00 57.85 57.27 3dku n ARG 119 Cb 0.54 -1.72 -0.03 0.00 0.45 0.00 0.00 32.46 31.70 3dku n ARG 119 CO 0.00 0.00 0.00 -1.54 -2.51 0.00 0.00 177.63 173.58 3dku s SER 120 N -3.81 -0.01 0.65 6.15 1.04 -1.26 -4.99 113.70 111.46 3dku s SER 120 Ca 0.07 0.01 0.28 0.00 0.48 0.00 0.00 55.95 56.79 3dku s SER 120 Cb 0.11 0.01 1.53 0.00 0.10 0.00 0.00 66.02 67.77 3dku s SER 120 CO 0.40 -0.02 1.87 -0.65 0.98 0.00 0.00 173.24 175.82 3dku h PRO 121 N 2.01 0.00 0.00 4.02 0.11 -2.01 -2.83 132.00 133.30 3dku h PRO 121 Ca -0.04 0.00 -0.09 0.00 0.11 0.00 0.00 66.00 65.98 3dku h PRO 121 Cb 1.15 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 32.25 3dku h PRO 121 CO 0.20 0.00 -0.45 -0.07 -0.21 0.00 0.00 178.00 177.47 3dku h LEU 122 N 0.00 0.00 0.18 2.35 3.38 -1.98 -2.70 115.31 116.53 3dku h LEU 122 Ca 0.04 0.00 -0.00 0.00 0.09 0.00 0.00 57.88 58.01 3dku h LEU 122 Cb 0.83 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.57 3dku h LEU 122 CO -0.00 0.45 -0.19 0.58 0.09 0.00 0.00 178.44 179.37 3dku h VAL 123 N 0.00 0.00 -0.38 1.22 2.07 -1.88 0.18 116.25 117.46 3dku h VAL 123 Ca -0.00 0.00 0.06 0.00 0.82 0.00 0.00 66.70 67.57 3dku h VAL 123 Cb 1.17 0.00 -0.05 0.00 -1.52 0.00 0.00 31.29 30.89 3dku h VAL 123 CO 0.06 0.00 0.07 0.00 0.02 0.00 0.00 177.57 177.72 3dku h ALA 124 N -1.43 0.40 -0.75 1.67 0.00 -1.73 -1.62 119.26 115.80 3dku h ALA 124 Ca -0.02 0.08 0.17 0.00 0.00 0.00 0.00 54.91 55.13 3dku h ALA 124 Cb 0.32 0.11 -0.13 0.00 0.00 0.00 0.00 17.79 18.08 3dku h ALA 124 CO -0.03 -0.33 -0.05 0.93 0.00 0.00 0.00 179.25 179.77 3dku h GLU 125 N 0.19 0.07 -0.82 0.00 4.39 -1.50 -1.16 114.58 115.74 3dku h GLU 125 Ca 0.18 -0.00 0.20 0.00 0.34 0.00 0.00 59.36 60.08 3dku h GLU 125 Cb 0.22 -0.01 -0.13 0.00 -0.10 0.00 0.00 28.75 28.73 3dku h GLU 125 CO -0.25 0.04 0.21 0.77 -1.16 0.00 0.00 179.01 178.63 3dku h SER 126 N 0.07 0.01 -0.20 1.42 0.02 0.39 0.19 113.55 115.44 3dku h SER 126 Ca 0.40 0.17 -0.11 0.00 -0.84 0.00 0.00 61.79 61.42 3dku h SER 126 Cb 0.68 0.23 -0.01 0.00 0.14 0.00 0.00 62.40 63.44 3dku h SER 126 CO -0.69 -0.10 -0.23 0.40 -1.14 0.00 0.00 176.83 175.07 3dku h ILE 127 N 0.24 1.27 -0.11 3.27 5.03 -1.13 -0.40 117.51 125.68 3dku h ILE 127 Ca 0.49 -1.30 -0.01 0.00 -0.12 0.00 0.00 64.86 63.93 3dku h ILE 127 Cb 0.93 1.26 -0.00 0.00 -3.03 0.00 0.00 36.82 35.97 3dku h ILE 127 CO -0.59 0.43 0.05 0.03 -0.68 0.00 0.00 178.15 177.38 3dku h ARG 128 N 0.58 0.16 -0.14 2.37 3.08 -0.32 -0.13 114.38 119.97 3dku h ARG 128 Ca 0.08 -0.03 0.05 0.00 0.07 0.00 0.00 59.98 60.15 3dku h ARG 128 Cb 0.70 -0.03 -0.06 0.00 0.08 0.00 0.00 29.97 30.66 3dku h ARG 128 CO 0.05 0.26 -0.25 0.00 -1.07 0.00 0.00 179.97 178.96 3dku h TYR 130 N -0.31 0.19 0.00 0.00 3.20 -0.64 -1.97 116.97 117.44 3dku h TYR 130 Ca 0.10 0.01 0.00 0.00 3.14 0.00 0.00 58.73 61.98 3dku h TYR 130 Cb 0.46 -0.06 0.00 0.00 1.54 0.00 0.00 36.73 38.68 3dku h TYR 130 CO -0.35 0.07 -1.12 1.04 -1.64 0.00 0.00 178.16 176.16 3dku n GLN 131 N -4.41 0.37 0.20 1.82 6.02 -0.10 -3.49 117.38 117.78 3dku n GLN 131 Ca 0.12 -0.00 0.14 0.00 -0.01 0.00 0.00 57.00 57.25 3dku n GLN 131 Cb 0.60 -1.62 0.74 0.00 1.02 0.00 0.00 30.24 30.98 3dku n GLN 131 CO 0.00 0.00 0.00 0.66 -1.01 0.00 0.00 177.06 176.71 3dku h SER 132 N 0.00 0.00 0.00 1.08 4.64 -0.26 -3.46 113.55 115.54 3dku h SER 132 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 3dku h SER 132 Cb 0.79 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.88 3dku h SER 132 CO 0.00 0.00 0.00 0.61 -0.87 0.00 0.00 176.83 176.57 3dku n GLY 133 N -1.49 3.20 3.75 -0.77 0.00 -1.23 -5.04 105.19 103.61 3dku n GLY 133 Ca 0.01 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.66 3dku n GLY 133 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 3dku s GLN 134 N -0.42 3.01 -0.24 1.61 1.03 -1.26 -5.00 119.66 118.38 3dku s GLN 134 Ca 0.00 1.99 -0.29 0.00 0.04 0.00 0.00 55.36 57.09 3dku s GLN 134 Cb 0.00 -2.05 0.17 0.00 0.03 0.00 0.00 33.01 31.16 3dku s GLN 134 CO 0.00 -1.22 1.22 -0.98 -2.54 0.00 0.00 175.29 171.77 3dku s ARG 135 N -3.16 0.27 0.11 9.60 1.70 -1.26 -4.86 118.95 121.35 3dku s ARG 135 Ca 0.76 0.08 0.02 0.00 -0.47 0.00 0.00 55.73 56.11 3dku s ARG 135 Cb -0.35 0.13 -0.04 0.00 -0.57 0.00 0.00 34.95 34.12 3dku s ARG 135 CO 0.39 -0.08 -0.05 0.71 -1.08 0.00 0.00 175.30 175.18 3dku s TYR 136 N -0.98 0.92 0.57 5.89 2.02 -0.14 -4.98 117.35 120.65 3dku s TYR 136 Ca 0.05 -0.94 -0.19 0.00 -0.37 0.00 0.00 57.07 55.62 3dku s TYR 136 Cb -0.01 -0.53 -0.04 0.00 -0.40 0.00 0.00 41.96 40.97 3dku s TYR 136 CO -0.05 -0.18 1.13 -2.14 -1.57 0.00 0.00 175.55 172.75 3dku s PRO 137 N -3.85 3.21 0.50 -1.71 0.02 -1.26 -0.92 135.00 130.99 3dku s PRO 137 Ca 0.14 1.59 0.19 0.00 0.02 0.00 0.00 61.00 62.93 3dku s PRO 137 Cb 0.06 -1.99 1.24 0.00 0.02 0.00 0.00 34.50 33.83 3dku s PRO 137 CO -0.04 -0.96 2.05 -0.07 -0.33 0.00 0.00 177.00 177.65 3dku h LEU 138 N 0.94 0.11 -2.06 -5.54 3.38 -1.91 -1.52 115.31 108.71 3dku h LEU 138 Ca -0.49 0.00 0.09 0.00 0.09 0.00 0.00 57.88 57.57 3dku h LEU 138 Cb 1.26 -0.02 -0.01 0.00 0.09 0.00 0.00 40.66 41.98 3dku h LEU 138 CO 0.56 0.07 0.26 -0.08 0.09 0.00 0.00 178.44 179.34 3dku h GLU 139 N 0.12 0.00 -0.95 1.13 4.57 -1.97 -1.82 114.58 115.65 3dku h GLU 139 Ca 0.17 0.00 0.30 0.00 -1.18 0.00 0.00 59.36 58.65 3dku h GLU 139 Cb 0.51 0.00 -0.16 0.00 -0.16 0.00 0.00 28.75 28.94 3dku h GLU 139 CO -0.02 0.00 0.34 1.98 -1.18 0.00 0.00 179.01 180.13 3dku h MET 140 N 0.00 0.16 -0.34 1.92 4.05 -1.64 -2.12 114.93 116.95 3dku h MET 140 Ca 0.15 -0.01 -0.26 0.00 -0.28 0.00 0.00 59.70 59.31 3dku h MET 140 Cb 0.66 -0.04 -0.23 0.00 -0.80 0.00 0.00 31.60 31.20 3dku h MET 140 CO -0.00 0.10 -0.71 0.44 0.23 0.00 0.00 176.91 176.97 3dku n ILE 141 N -5.24 2.14 -2.16 1.77 -6.64 -0.69 -5.10 119.36 103.44 3dku n ILE 141 Ca 0.28 -3.49 -0.28 0.00 -1.77 0.00 0.00 62.75 57.49 3dku n ILE 141 Cb 0.89 -0.44 0.05 0.00 -1.44 0.00 0.00 39.64 38.70 3dku n ILE 141 CO 0.00 0.00 0.00 -0.83 -1.77 0.00 0.00 176.55 173.95 3dku s GLY 142 N -3.34 1.62 0.66 3.28 0.00 -0.80 -4.91 107.32 103.83 3dku s GLY 142 Ca 0.43 -0.62 -0.12 0.00 0.00 0.00 0.00 44.72 44.40 3dku s GLY 142 CO -0.03 -0.27 1.05 0.51 0.00 0.00 0.00 173.10 174.36 3dku s ASP 143 N -4.38 5.59 -0.02 1.64 -4.77 -1.26 -5.07 116.67 108.40 3dku s ASP 143 Ca 0.57 1.65 0.02 0.00 -3.30 0.00 0.00 52.55 51.49 3dku s ASP 143 Cb -0.11 -2.50 0.01 0.00 -1.09 0.00 0.00 42.92 39.22 3dku s ASP 143 CO 0.47 -1.30 -0.05 0.12 0.70 0.00 0.00 175.17 175.11 3dku s PHE 144 N -2.88 0.57 -1.48 2.11 5.36 -1.26 -4.75 117.98 115.65 3dku s PHE 144 Ca 0.59 -0.12 -0.06 0.00 -0.96 0.00 0.00 56.93 56.38 3dku s PHE 144 Cb -0.14 -0.43 0.06 0.00 -0.34 0.00 0.00 43.02 42.17 3dku s PHE 144 CO 0.49 -0.07 0.16 0.09 -1.46 0.00 0.00 175.22 174.43 3dku n ASN 145 N 3.32 0.13 -4.66 6.13 3.02 -1.26 -4.81 115.26 117.13 3dku n ASN 145 Ca -0.18 -1.14 -0.42 0.00 -0.03 0.00 0.00 54.58 52.82 3dku n ASN 145 Cb 0.55 -1.43 -0.03 0.00 -0.61 0.00 0.00 39.78 38.27 3dku n ASN 145 CO 0.00 0.00 0.00 0.86 -2.62 0.00 0.00 177.26 175.50 3dku s TRP 146 N -3.89 1.62 -1.09 3.10 -0.11 -1.26 -4.90 118.94 112.41 3dku s TRP 146 Ca 0.22 -0.15 0.22 0.00 1.22 0.00 0.00 56.10 57.60 3dku s TRP 146 Cb -0.13 -4.09 0.96 0.00 -1.50 0.00 0.00 33.47 28.71 3dku s TRP 146 CO 0.90 -4.77 1.70 -0.35 -4.62 0.00 0.00 176.95 169.81 3dku n PRO 147 N 7.30 0.07 -3.86 5.86 -0.04 -1.26 -4.86 135.00 138.22 3dku n PRO 147 Ca 0.19 0.12 -0.23 0.00 -0.04 0.00 0.00 63.50 63.54 3dku n PRO 147 Cb 0.42 -1.50 -0.05 0.00 -0.04 0.00 0.00 33.50 32.33 3dku n PRO 147 CO 0.00 0.00 0.00 -0.06 -0.04 0.00 0.00 175.50 175.40 3dku s PHE 148 N -2.91 2.67 0.08 0.54 0.40 -1.26 -5.11 117.98 112.38 3dku s PHE 148 Ca 0.13 -0.53 -0.12 0.00 -0.60 0.00 0.00 56.93 55.81 3dku s PHE 148 Cb 0.14 -2.04 -0.06 0.00 0.51 0.00 0.00 43.02 41.57 3dku s PHE 148 CO 0.38 0.05 0.44 0.95 0.70 0.00 0.00 175.22 177.75 3dku s THR 149 N -2.52 5.01 -0.39 0.64 -4.23 -1.26 -5.06 115.64 107.82 3dku s THR 149 Ca 0.44 0.66 0.05 0.00 -1.18 0.00 0.00 61.69 61.67 3dku s THR 149 Cb 0.00 -3.69 0.17 0.00 1.34 0.00 0.00 72.50 70.32 3dku s THR 149 CO 0.25 0.36 0.48 -1.59 -0.54 0.00 0.00 174.62 173.58 3dku s LYS 150 N -1.69 0.72 0.33 3.99 0.00 -1.26 -5.15 119.74 116.68 3dku s LYS 150 Ca 0.32 -0.61 0.00 0.00 0.00 0.00 0.00 55.97 55.68 3dku s LYS 150 Cb -0.15 -0.37 0.00 0.00 0.00 0.00 0.00 37.83 37.31 3dku s LYS 150 CO 0.17 -1.19 0.00 0.41 0.00 0.00 0.00 175.35 174.74 3dku n GLY 151 N 4.31 -2.25 0.00 0.59 0.00 -1.26 -5.16 105.19 101.41 3dku n GLY 151 Ca 0.11 -1.22 0.00 0.00 0.00 0.00 0.00 46.02 44.91 3dku n GLY 151 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 173.32 172.70