#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3dku n PHE 2 N 0.00 2.69 -3.79 1.12 7.35 -1.26 -5.01 117.46 118.57 3dku n PHE 2 Ca 0.00 -0.01 -0.14 0.00 -0.76 0.00 0.00 57.45 56.54 3dku n PHE 2 Cb 0.00 -2.69 -0.15 0.00 0.35 0.00 0.00 39.48 36.99 3dku n PHE 2 CO 0.00 0.00 0.00 0.15 -0.76 0.00 0.00 176.76 176.15 3dku s LYS 3 N 1.63 0.01 0.66 -4.13 1.02 -1.26 -5.16 119.74 112.50 3dku s LYS 3 Ca 0.77 0.19 -0.11 0.00 0.02 0.00 0.00 55.97 56.84 3dku s LYS 3 Cb -0.51 -0.16 -0.01 0.00 -0.52 0.00 0.00 37.83 36.63 3dku s LYS 3 CO 0.34 -0.12 1.06 -1.25 -0.92 0.00 0.00 175.35 174.45 3dku s PRO 4 N 0.81 3.24 0.01 -1.68 0.04 -1.26 -5.00 135.00 131.16 3dku s PRO 4 Ca -0.07 0.60 -0.30 0.00 0.04 0.00 0.00 61.00 61.27 3dku s PRO 4 Cb -0.09 -2.06 -0.04 0.00 0.04 0.00 0.00 34.50 32.35 3dku s PRO 4 CO -0.03 -0.79 1.08 -1.01 0.04 0.00 0.00 177.00 176.29 3dku s HIS 5 N -3.26 3.53 -0.25 0.56 3.76 0.74 -4.91 115.29 115.45 3dku s HIS 5 Ca 0.56 1.50 -0.07 0.00 -0.15 0.00 0.00 55.06 56.90 3dku s HIS 5 Cb -0.11 -3.26 -0.03 0.00 1.11 0.00 0.00 32.58 30.29 3dku s HIS 5 CO 0.53 -0.61 0.07 0.08 -0.85 0.00 0.00 174.74 173.96 3dku s VAL 6 N 1.21 4.30 0.16 -0.90 1.01 -1.26 0.33 120.40 125.25 3dku s VAL 6 Ca 0.55 -0.17 0.08 0.00 0.00 0.00 0.00 61.98 62.43 3dku s VAL 6 Cb -0.24 -3.01 -0.04 0.00 0.00 0.00 0.00 36.38 33.08 3dku s VAL 6 CO 0.27 0.34 -0.18 0.42 0.00 0.00 0.00 175.10 175.95 3dku s THR 7 N 1.61 1.77 0.15 3.92 -4.23 -0.41 0.25 115.64 118.71 3dku s THR 7 Ca 0.06 -1.90 0.11 0.00 -1.18 0.00 0.00 61.69 58.78 3dku s THR 7 Cb -0.15 -1.82 -0.04 0.00 1.34 0.00 0.00 72.50 71.83 3dku s THR 7 CO 0.04 -0.33 -0.24 0.68 -0.54 0.00 0.00 174.62 174.23 3dku s VAL 8 N -2.06 2.42 0.02 2.29 -7.23 0.29 -0.75 120.40 115.37 3dku s VAL 8 Ca 0.15 -1.81 -0.08 0.00 -1.81 0.00 0.00 61.98 58.43 3dku s VAL 8 Cb -0.06 -2.12 -0.00 0.00 0.56 0.00 0.00 36.38 34.77 3dku s VAL 8 CO 0.06 0.01 0.14 0.00 -0.31 0.00 0.00 175.10 175.01 3dku s ALA 9 N -1.31 -0.27 -0.04 1.32 0.00 -0.36 -0.84 121.76 120.26 3dku s ALA 9 Ca 0.17 -0.28 0.06 0.00 0.00 0.00 0.00 51.96 51.92 3dku s ALA 9 Cb -0.09 0.19 -0.01 0.00 0.00 0.00 0.00 23.12 23.21 3dku s ALA 9 CO 0.08 -0.28 -0.22 0.00 0.00 0.00 0.00 175.76 175.34 3dku s VAL 11 N -0.23 4.60 -0.28 0.00 1.01 -0.54 -3.96 120.40 120.99 3dku s VAL 11 Ca 0.00 -1.66 -0.15 0.00 0.00 0.00 0.00 61.98 60.18 3dku s VAL 11 Cb -0.12 -3.98 -0.03 0.00 0.00 0.00 0.00 36.38 32.25 3dku s VAL 11 CO 0.02 -0.80 0.36 -0.69 0.00 0.00 0.00 175.10 173.99 3dku s VAL 12 N 1.46 5.18 -0.03 2.92 1.01 -1.26 -1.51 120.40 128.18 3dku s VAL 12 Ca 0.05 0.47 0.05 0.00 0.00 0.00 0.00 61.98 62.55 3dku s VAL 12 Cb -0.27 -3.70 -0.03 0.00 0.00 0.00 0.00 36.38 32.38 3dku s VAL 12 CO 0.01 0.13 -0.18 -2.28 0.00 0.00 0.00 175.10 172.78 3dku s HIS 13 N 2.04 2.57 -0.22 5.22 5.04 0.25 -2.19 115.29 128.01 3dku s HIS 13 Ca 0.14 -0.25 -0.28 0.00 -1.54 0.00 0.00 55.06 53.12 3dku s HIS 13 Cb -0.16 -1.56 0.14 0.00 0.04 0.00 0.00 32.58 31.03 3dku s HIS 13 CO 0.10 0.13 1.07 0.00 -2.34 0.00 0.00 174.74 173.71 3dku s ALA 14 N -0.73 -1.98 -1.41 1.58 0.00 -0.20 -0.73 121.76 118.28 3dku s ALA 14 Ca 0.12 1.70 -0.01 0.00 0.00 0.00 0.00 51.96 53.77 3dku s ALA 14 Cb -0.10 -1.07 0.01 0.00 0.00 0.00 0.00 23.12 21.96 3dku s ALA 14 CO 0.01 -0.27 0.03 0.39 0.00 0.00 0.00 175.76 175.92 3dku n GLU 15 N 1.19 -0.94 -1.17 0.00 1.02 -1.26 0.51 120.64 120.00 3dku n GLU 15 Ca -0.10 0.08 -0.06 0.00 -0.02 0.00 0.00 57.16 57.07 3dku n GLU 15 Cb 0.57 -3.28 -0.02 0.00 -0.02 0.00 0.00 31.44 28.69 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 -2.37 0.76 3.09 0.62 0.00 -1.26 -4.99 105.19 101.04 3dku n GLY 16 Ca -0.28 -0.27 -0.11 0.00 0.00 0.00 0.00 46.02 45.36 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 -2.04 0.61 -0.11 1.61 -0.14 0.18 -4.58 119.74 115.28 3dku s LYS 17 Ca 0.00 -0.97 -0.00 0.00 -1.36 0.00 0.00 55.97 53.64 3dku s LYS 17 Cb 0.00 -0.18 -0.02 0.00 -1.68 0.00 0.00 37.83 35.95 3dku s LYS 17 CO 0.00 0.00 -0.09 -0.06 -0.76 0.00 0.00 175.35 174.44 3dku s PHE 18 N -2.34 2.88 0.12 3.18 0.08 0.28 -1.03 117.98 121.15 3dku s PHE 18 Ca -0.02 -0.34 -0.30 0.00 0.12 0.00 0.00 56.93 56.39 3dku s PHE 18 Cb -0.03 -1.82 -0.06 0.00 -0.57 0.00 0.00 43.02 40.54 3dku s PHE 18 CO -0.02 0.01 1.10 -1.17 -0.10 0.00 0.00 175.22 175.04 3dku s LEU 19 N -0.05 4.45 -0.03 -0.37 2.96 -0.93 -0.65 118.68 124.05 3dku s LEU 19 Ca -0.01 2.00 0.02 0.00 -0.22 0.00 0.00 54.13 55.91 3dku s LEU 19 Cb -0.14 -3.59 0.01 0.00 0.50 0.00 0.00 46.19 42.97 3dku s LEU 19 CO 0.03 -0.28 -0.07 0.54 -1.32 0.00 0.00 176.35 175.26 3dku s VAL 20 N 0.26 0.66 0.11 1.68 0.11 0.42 -4.53 120.40 119.12 3dku s VAL 20 Ca 0.52 -0.26 -0.06 0.00 -2.93 0.00 0.00 61.98 59.25 3dku s VAL 20 Cb -0.28 -0.62 -0.06 0.00 -1.53 0.00 0.00 36.38 33.89 3dku s VAL 20 CO 0.32 0.23 0.37 0.68 -3.33 0.00 0.00 175.10 173.37 3dku s VAL 21 N 0.46 5.16 -0.16 2.04 -7.23 -0.49 0.51 120.40 120.70 3dku s VAL 21 Ca -0.07 0.17 -0.01 0.00 -1.81 0.00 0.00 61.98 60.27 3dku s VAL 21 Cb -0.11 -3.62 -0.01 0.00 0.56 0.00 0.00 36.38 33.20 3dku s VAL 21 CO 0.01 0.15 -0.11 -0.70 -0.31 0.00 0.00 175.10 174.13 3dku s GLU 22 N -2.34 3.36 0.01 4.82 2.12 0.14 -1.52 118.70 125.28 3dku s GLU 22 Ca 0.37 -0.68 0.06 0.00 0.36 0.00 0.00 54.97 55.08 3dku s GLU 22 Cb -0.13 -2.72 -0.02 0.00 0.26 0.00 0.00 34.13 31.52 3dku s GLU 22 CO 0.22 0.08 -0.18 -2.00 -0.54 0.00 0.00 175.26 172.84 3dku s GLU 23 N 0.70 1.33 -0.12 4.30 2.12 0.03 -0.14 118.70 126.92 3dku s GLU 23 Ca -0.05 -0.74 -0.18 0.00 0.36 0.00 0.00 54.97 54.35 3dku s GLU 23 Cb -0.15 -1.35 -0.04 0.00 0.26 0.00 0.00 34.13 32.85 3dku s GLU 23 CO 0.02 0.36 0.49 0.99 -0.54 0.00 0.00 175.26 176.58 3dku s THR 24 N -0.60 5.17 0.00 -1.70 2.01 -1.26 0.33 115.64 119.60 3dku s THR 24 Ca 0.06 0.98 0.00 0.00 0.31 0.00 0.00 61.69 63.04 3dku s THR 24 Cb -0.08 -3.83 0.00 0.00 0.01 0.00 0.00 72.50 68.60 3dku s THR 24 CO 0.00 0.31 0.00 -0.38 -0.69 0.00 0.00 174.62 173.86 3dku n ILE 25 N 3.76 0.00 -1.87 1.82 2.08 0.27 -4.83 119.36 120.59 3dku n ILE 25 Ca -0.07 0.00 -0.38 0.00 0.56 0.00 0.00 62.75 62.87 3dku n ILE 25 Cb 0.51 -0.09 -0.02 0.00 -0.75 0.00 0.00 39.64 39.30 3dku n ILE 25 CO 0.00 0.00 0.00 0.59 0.56 0.00 0.00 176.55 177.70 3dku n ASN 26 N 0.00 7.82 -1.19 4.38 5.03 -1.26 -4.42 115.26 125.62 3dku n ASN 26 Ca 0.00 -3.11 -0.15 0.00 0.87 0.00 0.00 54.58 52.19 3dku n ASN 26 Cb 0.00 -1.35 -0.06 0.00 -1.02 0.00 0.00 39.78 37.35 3dku n ASN 26 CO 0.00 0.00 0.00 0.61 -1.83 0.00 0.00 177.26 176.04 3dku n GLY 27 N 1.69 1.37 3.06 7.41 0.00 -1.26 -5.03 105.19 112.43 3dku n GLY 27 Ca 0.61 -0.32 -0.27 0.00 0.00 0.00 0.00 46.02 46.05 3dku n GLY 27 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3dku s LYS 28 N -3.39 2.03 -0.15 1.61 1.02 -1.26 -5.11 119.74 114.49 3dku s LYS 28 Ca 0.00 -0.52 -0.29 0.00 0.02 0.00 0.00 55.97 55.18 3dku s LYS 28 Cb 0.00 -1.65 -0.04 0.00 -0.52 0.00 0.00 37.83 35.62 3dku s LYS 28 CO 0.00 0.04 1.71 0.00 -0.92 0.00 0.00 175.35 176.18 3dku s ALA 29 N 0.67 3.36 0.00 5.17 0.00 -1.26 -0.56 121.76 129.14 3dku s ALA 29 Ca -0.14 0.72 0.06 0.00 0.00 0.00 0.00 51.96 52.59 3dku s ALA 29 Cb -0.16 -3.84 -0.02 0.00 0.00 0.00 0.00 23.12 19.11 3dku s ALA 29 CO 0.04 -1.82 -0.18 -0.51 0.00 0.00 0.00 175.76 173.28 3dku s LEU 30 N 5.05 2.07 0.07 0.00 1.02 0.15 -4.88 118.68 122.16 3dku s LEU 30 Ca 0.76 -0.38 -0.18 0.00 0.02 0.00 0.00 54.13 54.35 3dku s LEU 30 Cb -0.30 -0.92 -0.07 0.00 0.02 0.00 0.00 46.19 44.93 3dku s LEU 30 CO 0.31 0.20 0.54 0.26 0.02 0.00 0.00 176.35 177.68 3dku s TRP 31 N -0.53 3.78 0.09 0.29 0.51 0.13 -0.79 118.94 122.42 3dku s TRP 31 Ca 0.07 1.21 -0.03 0.00 -2.12 0.00 0.00 56.10 55.23 3dku s TRP 31 Cb -0.07 -2.45 -0.03 0.00 -0.81 0.00 0.00 33.47 30.10 3dku s TRP 31 CO -0.00 0.58 0.05 1.21 -0.51 0.00 0.00 176.95 178.29 3dku s ASN 32 N -1.16 0.35 0.82 2.95 2.47 -0.58 -1.54 114.94 118.26 3dku s ASN 32 Ca 0.29 -0.99 -0.12 0.00 0.42 0.00 0.00 52.86 52.46 3dku s ASN 32 Cb -0.19 0.27 0.09 0.00 -1.45 0.00 0.00 41.25 39.97 3dku s ASN 32 CO 0.18 -0.68 1.17 -1.10 -3.72 0.00 0.00 177.10 172.95 3dku s GLN 33 N -3.95 1.61 -0.20 0.43 1.11 -1.26 -1.39 119.66 116.01 3dku s GLN 33 Ca 0.12 1.60 -0.36 0.00 0.01 0.00 0.00 55.36 56.73 3dku s GLN 33 Cb 0.07 -1.79 -0.13 0.00 -1.01 0.00 0.00 33.01 30.16 3dku s GLN 33 CO -0.06 -2.20 1.91 -2.30 0.01 0.00 0.00 175.29 172.65 3dku n PRO 34 N -3.53 1.68 -3.73 2.91 -0.02 -1.25 -4.62 135.00 126.43 3dku n PRO 34 Ca 0.12 0.59 -0.12 0.00 -2.02 0.00 0.00 63.50 62.08 3dku n PRO 34 Cb 0.51 -2.48 -0.07 0.00 -0.02 0.00 0.00 33.50 31.45 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 4.67 -0.77 0.00 3.55 0.00 -1.26 -1.09 121.76 126.86 3dku s ALA 35 Ca 0.98 0.07 0.00 0.00 0.00 0.00 0.00 51.96 53.00 3dku s ALA 35 Cb -0.82 0.35 0.00 0.00 0.00 0.00 0.00 23.12 22.65 3dku s ALA 35 CO 0.55 -0.44 0.00 0.41 0.00 0.00 0.00 175.76 176.28 3dku n GLY 36 N 0.50 0.70 3.85 0.00 0.00 -0.02 -4.99 105.19 105.24 3dku n GLY 36 Ca -0.18 -0.79 -0.33 0.00 0.00 0.00 0.00 46.02 44.71 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 -2.85 3.48 0.24 1.61 3.76 -1.26 -0.55 115.29 119.72 3dku s HIS 37 Ca 0.00 1.08 -0.30 0.00 -0.15 0.00 0.00 55.06 55.70 3dku s HIS 37 Cb 0.00 -2.41 -0.09 0.00 1.11 0.00 0.00 32.58 31.19 3dku s HIS 37 CO 0.00 0.27 1.07 -1.17 -0.85 0.00 0.00 174.74 174.06 3dku s LEU 38 N -2.55 4.55 0.39 0.89 2.96 0.14 -4.82 118.68 120.25 3dku s LEU 38 Ca 0.46 2.15 0.08 0.00 -0.22 0.00 0.00 54.13 56.61 3dku s LEU 38 Cb -0.13 -3.62 -0.05 0.00 0.50 0.00 0.00 46.19 42.90 3dku s LEU 38 CO 0.20 -0.11 0.16 -1.61 -1.32 0.00 0.00 176.35 173.67 3dku s GLU 39 N -1.06 2.25 0.68 1.98 2.02 -1.26 -4.90 118.70 118.40 3dku s GLU 39 Ca 0.45 -1.77 -0.17 0.00 0.02 0.00 0.00 54.97 53.50 3dku s GLU 39 Cb -0.30 -2.02 0.01 0.00 0.10 0.00 0.00 34.13 31.92 3dku s GLU 39 CO 0.37 -0.05 1.25 0.00 0.02 0.00 0.00 175.26 176.86 3dku s ALA 40 N -2.56 2.26 -1.24 5.21 0.00 -1.26 -3.13 121.76 121.04 3dku s ALA 40 Ca 0.40 1.07 -0.11 0.00 0.00 0.00 0.00 51.96 53.33 3dku s ALA 40 Cb 0.02 -3.52 0.09 0.00 0.00 0.00 0.00 23.12 19.71 3dku s ALA 40 CO 0.22 -1.72 0.46 -0.25 0.00 0.00 0.00 175.76 174.47 3dku n ASP 41 N -2.26 -3.15 -4.05 0.00 10.43 -1.26 -4.93 116.55 111.34 3dku n ASP 41 Ca 0.15 -0.43 -0.18 0.00 2.57 0.00 0.00 54.79 56.90 3dku n ASP 41 Cb 0.49 -2.64 -0.14 0.00 1.84 0.00 0.00 41.12 40.67 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 -6.09 0.74 0.56 -1.24 2.12 -1.19 -5.03 118.70 108.57 3dku s GLU 42 Ca 0.42 -0.45 -0.13 0.00 0.36 0.00 0.00 54.97 55.17 3dku s GLU 42 Cb -0.23 -0.70 -0.06 0.00 0.26 0.00 0.00 34.13 33.40 3dku s GLU 42 CO 0.52 0.19 0.98 0.99 -0.54 0.00 0.00 175.26 177.40 3dku s THR 43 N -0.45 4.65 0.26 -1.70 2.01 -1.26 -4.81 115.64 114.33 3dku s THR 43 Ca 0.02 0.98 -0.03 0.00 0.31 0.00 0.00 61.69 62.96 3dku s THR 43 Cb -0.05 -3.80 0.15 0.00 0.01 0.00 0.00 72.50 68.81 3dku s THR 43 CO 0.00 -0.90 1.80 -0.07 -0.69 0.00 0.00 174.62 174.76 3dku h LEU 44 N 0.33 0.88 -0.78 4.42 3.38 -1.98 0.88 115.31 122.44 3dku h LEU 44 Ca -0.46 -0.16 -0.13 0.00 0.09 0.00 0.00 57.88 57.23 3dku h LEU 44 Cb 1.19 -0.23 -0.01 0.00 0.09 0.00 0.00 40.66 41.70 3dku h LEU 44 CO 0.62 0.84 -0.51 -0.37 0.09 0.00 0.00 178.44 179.10 3dku h VAL 45 N 0.90 1.35 0.33 1.22 -1.51 -1.94 -1.01 116.25 115.60 3dku h VAL 45 Ca 0.20 -1.77 -0.02 0.00 -1.23 0.00 0.00 66.70 63.88 3dku h VAL 45 Cb 0.30 1.85 0.00 0.00 -2.13 0.00 0.00 31.29 31.31 3dku h VAL 45 CO -0.00 0.53 -0.17 -0.33 -1.23 0.00 0.00 177.57 176.37 3dku h GLU 46 N 0.19 -0.44 -0.64 5.19 5.08 -1.78 0.21 114.58 122.41 3dku h GLU 46 Ca 0.01 0.03 0.13 0.00 -1.00 0.00 0.00 59.36 58.53 3dku h GLU 46 Cb 0.98 0.10 -0.12 0.00 0.50 0.00 0.00 28.75 30.21 3dku h GLU 46 CO 0.08 -0.29 -0.09 0.00 -1.00 0.00 0.00 179.01 177.71 3dku h ALA 47 N 0.22 0.52 -0.25 3.43 0.00 -0.73 0.29 119.26 122.74 3dku h ALA 47 Ca -0.04 0.23 -0.01 0.00 0.00 0.00 0.00 54.91 55.08 3dku h ALA 47 Cb 0.35 0.42 -0.01 0.00 0.00 0.00 0.00 17.79 18.55 3dku h ALA 47 CO 0.07 -0.42 0.10 0.00 0.00 0.00 0.00 179.25 179.00 3dku h ALA 48 N 1.61 0.32 -0.78 0.00 0.00 -0.87 0.15 119.26 119.70 3dku h ALA 48 Ca 0.32 -0.11 0.10 0.00 0.00 0.00 0.00 54.91 55.21 3dku h ALA 48 Cb 0.51 -0.10 -0.07 0.00 0.00 0.00 0.00 17.79 18.13 3dku h ALA 48 CO -0.61 -0.09 0.43 0.00 0.00 0.00 0.00 179.25 178.98 3dku h ALA 49 N 0.95 1.10 -0.04 0.00 0.00 -0.39 -2.18 119.26 118.70 3dku h ALA 49 Ca 0.08 0.04 -0.01 0.00 0.00 0.00 0.00 54.91 55.03 3dku h ALA 49 Cb 0.17 -0.10 -0.00 0.00 0.00 0.00 0.00 17.79 17.86 3dku h ALA 49 CO -0.01 0.04 0.00 -0.09 0.00 0.00 0.00 179.25 179.19 3dku h ARG 50 N 0.71 0.08 -0.65 0.00 2.43 0.27 -2.58 114.38 114.63 3dku h ARG 50 Ca 0.38 -0.02 0.03 0.00 -0.81 0.00 0.00 59.98 59.56 3dku h ARG 50 Cb 0.37 -0.01 -0.04 0.00 -0.42 0.00 0.00 29.97 29.88 3dku h ARG 50 CO -0.26 0.34 0.41 0.93 -1.51 0.00 0.00 179.97 179.88 3dku h GLU 51 N -0.20 0.77 -0.58 0.20 4.39 -0.66 0.08 114.58 118.57 3dku h GLU 51 Ca 0.01 -0.05 0.10 0.00 0.34 0.00 0.00 59.36 59.76 3dku h GLU 51 Cb 0.31 -0.17 -0.07 0.00 -0.10 0.00 0.00 28.75 28.71 3dku h GLU 51 CO 0.00 0.51 0.17 1.25 -1.16 0.00 0.00 179.01 179.78 3dku h LEU 52 N 0.80 0.12 0.02 1.33 6.46 -1.20 -1.24 115.31 121.59 3dku h LEU 52 Ca 0.26 0.09 -0.00 0.00 -0.12 0.00 0.00 57.88 58.11 3dku h LEU 52 Cb 0.02 0.10 0.00 0.00 -0.73 0.00 0.00 40.66 40.05 3dku h LEU 52 CO -0.10 0.08 -0.01 -0.25 -0.62 0.00 0.00 178.44 177.53 3dku h TRP 53 N 0.33 -0.03 -0.13 1.25 7.01 -0.99 0.54 115.95 123.93 3dku h TRP 53 Ca 0.29 -0.00 0.04 0.00 2.11 0.00 0.00 58.89 61.33 3dku h TRP 53 Cb 0.39 0.01 -0.01 0.00 -2.10 0.00 0.00 29.16 27.45 3dku h TRP 53 CO -0.20 0.53 0.17 0.93 -2.79 0.00 0.00 178.44 177.08 3dku h GLU 54 N -0.60 0.00 0.00 2.65 5.08 -0.51 -1.11 114.58 120.09 3dku h GLU 54 Ca -0.00 0.00 -0.10 0.00 -1.00 0.00 0.00 59.36 58.25 3dku h GLU 54 Cb 0.57 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.80 3dku h GLU 54 CO 0.00 0.00 -1.58 0.39 -1.00 0.00 0.00 179.01 176.82 3dku n GLU 55 N -3.70 1.56 -0.01 2.33 1.02 -0.51 0.04 120.64 121.36 3dku n GLU 55 Ca 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 57.16 57.10 3dku n GLU 55 Cb 0.28 -1.25 -0.03 0.00 -0.02 0.00 0.00 31.44 30.42 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 -2.15 0.14 -0.40 2.62 -2.24 0.17 -3.85 114.28 108.58 3dku n THR 56 Ca -0.10 -0.14 0.00 0.00 -2.27 0.00 0.00 64.05 61.54 3dku n THR 56 Cb 0.59 -0.27 0.00 0.00 -2.10 0.00 0.00 70.33 68.55 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 2.51 0.77 3.88 3.38 0.00 -0.43 0.69 105.19 115.98 3dku n GLY 57 Ca -0.04 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.61 3dku n GLY 57 CO 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 173.32 173.06 3dku s ILE 58 N -2.83 5.49 -0.55 -0.61 -4.36 -1.26 -4.83 121.20 112.24 3dku s ILE 58 Ca 0.00 0.20 -0.16 0.00 -0.26 0.00 0.00 60.65 60.42 3dku s ILE 58 Cb 0.00 -3.42 0.13 0.00 1.25 0.00 0.00 42.46 40.43 3dku s ILE 58 CO 0.00 0.60 0.52 -0.44 0.24 0.00 0.00 174.94 175.86 3dku s SER 59 N -1.10 6.21 -0.06 4.36 0.01 -1.26 -3.56 113.70 118.31 3dku s SER 59 Ca 0.16 -1.81 -0.04 0.00 1.31 0.00 0.00 55.95 55.57 3dku s SER 59 Cb -0.12 -2.21 0.02 0.00 0.21 0.00 0.00 66.02 63.92 3dku s SER 59 CO 0.05 -0.86 0.14 0.00 0.41 0.00 0.00 173.24 172.99 3dku s ALA 60 N 1.59 -0.32 0.37 1.44 0.00 -1.26 -5.13 121.76 118.45 3dku s ALA 60 Ca 0.04 0.49 -0.26 0.00 0.00 0.00 0.00 51.96 52.23 3dku s ALA 60 Cb -0.29 -0.30 -0.09 0.00 0.00 0.00 0.00 23.12 22.44 3dku s ALA 60 CO 0.03 -0.10 1.16 -1.14 0.00 0.00 0.00 175.76 175.71 3dku s GLN 61 N 0.43 4.19 0.35 0.00 2.00 -1.26 -4.52 119.66 120.85 3dku s GLN 61 Ca -0.03 1.85 -0.28 0.00 -2.00 0.00 0.00 55.36 54.89 3dku s GLN 61 Cb -0.04 -2.79 -0.12 0.00 0.80 0.00 0.00 33.01 30.86 3dku s GLN 61 CO -0.02 -0.21 1.43 -2.30 -0.50 0.00 0.00 175.29 173.69 3dku n PRO 62 N 0.31 2.47 -0.12 1.67 -0.02 -1.26 -4.89 135.00 133.15 3dku n PRO 62 Ca 0.03 0.87 -0.17 0.00 -2.02 0.00 0.00 63.50 62.21 3dku n PRO 62 Cb 0.46 -2.55 -0.12 0.00 -0.02 0.00 0.00 33.50 31.27 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 0.70 0.66 -3.98 -0.52 6.02 0.22 -5.01 117.38 115.47 3dku n GLN 63 Ca 0.03 0.12 -0.09 0.00 -0.01 0.00 0.00 57.00 57.06 3dku n GLN 63 Cb 0.37 -1.51 -0.10 0.00 1.02 0.00 0.00 30.24 30.02 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 -2.51 0.27 -0.17 1.08 3.76 -1.12 -4.79 115.29 111.83 3dku s HIS 64 Ca -0.31 -0.59 -0.20 0.00 -0.15 0.00 0.00 55.06 53.81 3dku s HIS 64 Cb 0.08 -0.20 -0.03 0.00 1.11 0.00 0.00 32.58 33.54 3dku s HIS 64 CO 0.63 -0.28 0.60 0.12 -0.85 0.00 0.00 174.74 174.95 3dku s PHE 65 N -2.21 3.43 -0.19 1.40 5.36 -0.75 -0.62 117.98 124.40 3dku s PHE 65 Ca -0.09 0.94 -0.20 0.00 -0.96 0.00 0.00 56.93 56.62 3dku s PHE 65 Cb -0.04 -2.74 -0.20 0.00 -0.34 0.00 0.00 43.02 39.70 3dku s PHE 65 CO -0.03 -0.07 0.27 0.82 -1.46 0.00 0.00 175.22 174.75 3dku h ILE 66 N 5.03 0.92 0.00 3.12 2.04 -1.13 0.99 117.51 128.48 3dku h ILE 66 Ca -0.35 -2.21 0.00 0.00 1.00 0.00 0.00 64.86 63.30 3dku h ILE 66 Cb 1.16 2.32 0.00 0.00 -0.74 0.00 0.00 36.82 39.56 3dku h ILE 66 CO 0.76 0.40 0.00 -1.14 0.00 0.00 0.00 178.15 178.17 3dku n ARG 67 N -4.32 0.00 -4.40 2.37 0.63 -1.16 -4.74 116.66 105.04 3dku n ARG 67 Ca -0.31 0.00 -0.33 0.00 -0.92 0.00 0.00 57.85 56.29 3dku n ARG 67 Cb 0.72 0.00 -0.10 0.00 0.45 0.00 0.00 32.46 33.54 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 2.78 -0.09 -0.14 -2.45 -1.26 0.20 119.30 116.35 3dku s MET 68 Ca 0.00 -0.57 0.02 0.00 -1.25 0.00 0.00 55.69 53.89 3dku s MET 68 Cb 0.00 -2.65 -0.02 0.00 1.25 0.00 0.00 34.83 33.41 3dku s MET 68 CO 0.00 0.65 -0.14 -1.01 1.05 0.00 0.00 175.02 175.57 3dku s HIS 69 N -0.97 2.75 -0.17 4.11 3.76 0.62 -4.97 115.29 120.43 3dku s HIS 69 Ca 0.16 -0.39 -0.06 0.00 -0.15 0.00 0.00 55.06 54.62 3dku s HIS 69 Cb -0.11 -1.73 -0.04 0.00 1.11 0.00 0.00 32.58 31.81 3dku s HIS 69 CO 0.06 -0.00 0.05 -1.14 -0.85 0.00 0.00 174.74 172.85 3dku s GLN 70 N -0.22 3.83 0.07 1.40 0.74 -1.26 -1.02 119.66 123.20 3dku s GLN 70 Ca 0.01 -0.37 -0.27 0.00 0.05 0.00 0.00 55.36 54.78 3dku s GLN 70 Cb -0.13 -3.13 0.08 0.00 1.10 0.00 0.00 33.01 30.93 3dku s GLN 70 CO 0.03 0.33 0.88 1.67 -0.55 0.00 0.00 175.29 177.64 3dku s TRP 71 N 0.20 -0.29 -0.11 1.67 1.48 -0.79 -5.02 118.94 116.07 3dku s TRP 71 Ca 0.03 0.09 0.03 0.00 -1.06 0.00 0.00 56.10 55.19 3dku s TRP 71 Cb -0.12 0.58 0.01 0.00 -1.16 0.00 0.00 33.47 32.77 3dku s TRP 71 CO 0.01 -0.68 -0.20 0.42 -4.06 0.00 0.00 176.95 172.43 3dku s ILE 72 N -3.26 1.84 0.58 0.66 1.01 -1.26 -0.21 121.20 120.56 3dku s ILE 72 Ca 0.07 -0.87 -0.06 0.00 0.00 0.00 0.00 60.65 59.79 3dku s ILE 72 Cb -0.01 -1.63 0.00 0.00 0.01 0.00 0.00 42.46 40.84 3dku s ILE 72 CO -0.05 0.51 0.89 0.00 0.00 0.00 0.00 174.94 176.29 3dku s ALA 73 N 0.67 3.31 0.23 9.38 0.00 -0.63 -4.87 121.76 129.86 3dku s ALA 73 Ca -0.12 -0.67 -0.08 0.00 0.00 0.00 0.00 51.96 51.09 3dku s ALA 73 Cb -0.16 -2.61 0.37 0.00 0.00 0.00 0.00 23.12 20.72 3dku s ALA 73 CO 0.03 -0.76 1.32 -2.30 0.00 0.00 0.00 175.76 174.04 3dku n PRO 74 N -2.56 -0.09 0.21 0.00 -0.02 -1.26 0.98 135.00 132.27 3dku n PRO 74 Ca 0.04 1.32 0.02 0.00 -2.02 0.00 0.00 63.50 62.86 3dku n PRO 74 Cb 0.57 -1.97 0.08 0.00 -0.02 0.00 0.00 33.50 32.17 3dku n PRO 74 CO 0.00 0.00 0.00 0.22 1.98 0.00 0.00 175.50 177.70 3dku h ASP 75 N 0.00 0.00 -0.15 2.55 -0.00 -2.05 -3.45 116.42 113.31 3dku h ASP 75 Ca 0.40 0.00 -0.07 0.00 -0.00 0.00 0.00 57.03 57.36 3dku h ASP 75 Cb 0.61 0.00 -0.03 0.00 -0.00 0.00 0.00 39.33 39.91 3dku h ASP 75 CO -0.87 0.00 -0.06 0.29 -0.00 0.00 0.00 179.24 178.60 3dku n LYS 76 N -2.01 -0.51 -2.79 0.28 5.02 0.28 -5.04 118.16 113.39 3dku n LYS 76 Ca -0.00 0.45 -0.42 0.00 -2.02 0.00 0.00 58.31 56.31 3dku n LYS 76 Cb 0.73 -4.06 -0.03 0.00 -0.02 0.00 0.00 35.03 31.66 3dku n LYS 76 CO 0.00 0.00 0.00 0.99 -0.52 0.00 0.00 177.40 177.87 3dku s THR 77 N -1.98 4.78 -0.10 -0.18 2.01 -1.24 -4.75 115.64 114.17 3dku s THR 77 Ca 0.00 1.77 -0.30 0.00 0.31 0.00 0.00 61.69 63.48 3dku s THR 77 Cb 0.00 -4.20 -0.02 0.00 0.01 0.00 0.00 72.50 68.29 3dku s THR 77 CO 0.00 -0.10 1.18 -2.84 -0.69 0.00 0.00 174.62 172.18 3dku s PRO 78 N 2.84 4.32 -0.02 4.92 0.02 -1.26 -1.61 135.00 144.21 3dku s PRO 78 Ca 0.39 1.61 0.07 0.00 0.02 0.00 0.00 61.00 63.10 3dku s PRO 78 Cb -0.15 -3.62 -0.02 0.00 0.02 0.00 0.00 34.50 30.73 3dku s PRO 78 CO 0.08 -0.51 -0.23 -0.06 -0.33 0.00 0.00 177.00 175.95 3dku s PHE 79 N 2.60 2.04 -0.32 6.54 0.08 0.70 -0.19 117.98 129.44 3dku s PHE 79 Ca 0.54 -0.39 0.04 0.00 0.12 0.00 0.00 56.93 57.23 3dku s PHE 79 Cb -0.22 -1.32 0.09 0.00 -0.57 0.00 0.00 43.02 41.00 3dku s PHE 79 CO 0.18 -0.04 0.02 -0.51 -0.10 0.00 0.00 175.22 174.77 3dku s LEU 80 N -0.53 4.40 -0.24 -0.37 1.02 0.15 -1.89 118.68 121.23 3dku s LEU 80 Ca 0.09 -1.97 -0.05 0.00 0.02 0.00 0.00 54.13 52.22 3dku s LEU 80 Cb -0.09 -1.59 -0.01 0.00 0.02 0.00 0.00 46.19 44.52 3dku s LEU 80 CO -0.01 -0.34 -0.01 -0.60 0.02 0.00 0.00 176.35 175.42 3dku s ARG 81 N 0.96 3.36 -0.23 1.70 3.52 -0.19 -1.28 118.95 126.80 3dku s ARG 81 Ca 0.06 -0.64 -0.15 0.00 -0.13 0.00 0.00 55.73 54.87 3dku s ARG 81 Cb -0.19 -3.11 -0.04 0.00 -1.56 0.00 0.00 34.95 30.05 3dku s ARG 81 CO -0.08 -0.24 0.36 -0.06 -0.81 0.00 0.00 175.30 174.48 3dku s PHE 82 N 1.50 3.33 -0.15 5.12 0.40 0.07 -0.28 117.98 127.97 3dku s PHE 82 Ca 0.05 0.51 -0.05 0.00 -0.60 0.00 0.00 56.93 56.84 3dku s PHE 82 Cb -0.15 -2.51 -0.04 0.00 0.51 0.00 0.00 43.02 40.83 3dku s PHE 82 CO -0.01 -0.07 0.03 -1.17 0.70 0.00 0.00 175.22 174.70 3dku s LEU 83 N 1.51 3.69 0.38 -0.37 2.96 0.13 -1.22 118.68 125.77 3dku s LEU 83 Ca 0.17 0.09 0.08 0.00 -0.22 0.00 0.00 54.13 54.24 3dku s LEU 83 Cb -0.15 -1.90 -0.07 0.00 0.50 0.00 0.00 46.19 44.57 3dku s LEU 83 CO 0.08 0.25 -0.02 -0.36 -1.32 0.00 0.00 176.35 174.97 3dku s PHE 84 N -0.09 2.44 0.03 5.38 0.40 -0.84 -0.58 117.98 124.72 3dku s PHE 84 Ca 0.05 -0.63 0.06 0.00 -0.60 0.00 0.00 56.93 55.82 3dku s PHE 84 Cb -0.12 -1.61 -0.02 0.00 0.51 0.00 0.00 43.02 41.77 3dku s PHE 84 CO 0.02 0.47 -0.19 0.00 0.70 0.00 0.00 175.22 176.22 3dku s ALA 85 N -2.71 1.57 -0.05 5.36 0.00 0.21 -1.47 121.76 124.66 3dku s ALA 85 Ca 0.34 -0.95 -0.02 0.00 0.00 0.00 0.00 51.96 51.33 3dku s ALA 85 Cb 0.07 -0.31 0.04 0.00 0.00 0.00 0.00 23.12 22.92 3dku s ALA 85 CO 0.17 0.35 0.11 0.42 0.00 0.00 0.00 175.76 176.81 3dku s ILE 86 N -0.74 -0.11 -0.31 0.00 1.01 -0.57 -0.61 121.20 119.88 3dku s ILE 86 Ca 0.06 0.27 -0.08 0.00 0.00 0.00 0.00 60.65 60.89 3dku s ILE 86 Cb -0.08 -0.20 0.01 0.00 0.01 0.00 0.00 42.46 42.20 3dku s ILE 86 CO 0.01 0.11 0.12 -1.61 0.00 0.00 0.00 174.94 173.57 3dku s GLU 87 N 1.54 3.10 0.05 2.79 0.41 -1.26 -0.58 118.70 124.75 3dku s GLU 87 Ca -0.04 -0.87 -0.11 0.00 -0.41 0.00 0.00 54.97 53.55 3dku s GLU 87 Cb -0.12 -3.48 -0.06 0.00 -1.78 0.00 0.00 34.13 28.69 3dku s GLU 87 CO -0.05 -0.48 0.38 -0.51 -0.49 0.00 0.00 175.26 174.11 3dku s LEU 88 N 1.53 4.38 0.29 1.80 1.43 0.09 -4.97 118.68 123.24 3dku s LEU 88 Ca 0.03 0.80 0.02 0.00 -1.03 0.00 0.00 54.13 53.94 3dku s LEU 88 Cb -0.18 -2.83 0.58 0.00 0.03 0.00 0.00 46.19 43.79 3dku s LEU 88 CO 0.04 0.22 1.85 -0.33 0.23 0.00 0.00 176.35 178.36 3dku h GLU 89 N 4.01 0.95 -3.25 1.70 4.39 -1.99 -3.41 114.58 116.98 3dku h GLU 89 Ca -0.50 -0.06 -0.08 0.00 0.34 0.00 0.00 59.36 59.07 3dku h GLU 89 Cb 1.20 -0.21 -0.16 0.00 -0.10 0.00 0.00 28.75 29.48 3dku h GLU 89 CO 0.65 0.63 -0.16 1.14 -1.16 0.00 0.00 179.01 180.11 3dku s GLN 90 N -5.93 0.92 0.12 2.33 -2.07 -1.26 -4.69 119.66 109.08 3dku s GLN 90 Ca -0.12 -0.53 -0.31 0.00 -1.82 0.00 0.00 55.36 52.59 3dku s GLN 90 Cb 0.22 0.40 -0.07 0.00 -1.09 0.00 0.00 33.01 32.47 3dku s GLN 90 CO 0.81 -0.32 1.26 0.96 -1.32 0.00 0.00 175.29 176.67 3dku s ILE 91 N -2.91 3.65 0.38 3.63 -4.36 -1.26 -4.93 121.20 115.39 3dku s ILE 91 Ca -0.02 1.25 0.08 0.00 -0.26 0.00 0.00 60.65 61.69 3dku s ILE 91 Cb 0.00 -3.80 -0.05 0.00 1.25 0.00 0.00 42.46 39.86 3dku s ILE 91 CO -0.06 0.13 0.09 0.00 0.24 0.00 0.00 174.94 175.35 3dku s PRO 93 N -3.80 2.65 0.10 0.00 0.02 -1.26 -5.05 135.00 127.66 3dku s PRO 93 Ca 0.38 1.97 0.05 0.00 0.02 0.00 0.00 61.00 63.42 3dku s PRO 93 Cb 0.02 -1.87 -0.03 0.00 0.02 0.00 0.00 34.50 32.64 3dku s PRO 93 CO 0.21 -1.49 -0.13 0.95 -0.33 0.00 0.00 177.00 176.21 3dku s THR 94 N -1.49 1.15 -0.30 0.99 -4.23 -1.26 -4.77 115.64 105.72 3dku s THR 94 Ca 0.81 -1.59 -0.11 0.00 -1.18 0.00 0.00 61.69 59.62 3dku s THR 94 Cb -0.35 -1.36 0.18 0.00 1.34 0.00 0.00 72.50 72.31 3dku s THR 94 CO 0.38 -0.42 0.95 -1.58 -0.54 0.00 0.00 174.62 173.41 3dku s GLN 95 N -2.48 0.28 0.47 3.99 0.74 0.22 -4.98 119.66 117.90 3dku s GLN 95 Ca 0.05 0.52 -0.22 0.00 0.05 0.00 0.00 55.36 55.76 3dku s GLN 95 Cb -0.06 0.29 -0.07 0.00 1.10 0.00 0.00 33.01 34.27 3dku s GLN 95 CO 0.02 -0.28 1.13 -1.25 -0.55 0.00 0.00 175.29 174.36 3dku s PRO 96 N 2.88 3.75 -0.64 1.67 0.04 -1.25 -2.29 135.00 139.17 3dku s PRO 96 Ca 0.03 1.67 0.04 0.00 0.04 0.00 0.00 61.00 62.79 3dku s PRO 96 Cb -0.11 -2.33 0.33 0.00 0.04 0.00 0.00 34.50 32.43 3dku s PRO 96 CO -0.14 -0.53 1.04 0.72 0.04 0.00 0.00 177.00 178.13 3dku n HIS 97 N -0.60 3.89 -3.15 0.56 8.25 0.11 -4.92 115.22 119.36 3dku n HIS 97 Ca 0.08 -3.84 0.05 0.00 -0.26 0.00 0.00 57.72 53.74 3dku n HIS 97 Cb 0.49 -0.58 -0.00 0.00 1.12 0.00 0.00 29.99 31.02 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 -3.18 -0.90 0.24 0.41 2.15 -1.12 -4.69 116.67 109.58 3dku s ASP 98 Ca 0.47 0.24 0.13 0.00 0.43 0.00 0.00 52.55 53.82 3dku s ASP 98 Cb 0.26 1.63 0.86 0.00 -0.30 0.00 0.00 42.92 45.37 3dku s ASP 98 CO -0.13 -0.17 1.03 -1.20 -0.17 0.00 0.00 175.17 174.54 3dku n SER 99 N 5.31 0.21 0.05 -0.34 7.64 -1.26 -1.29 113.62 123.94 3dku n SER 99 Ca 0.04 1.09 -0.01 0.00 1.01 0.00 0.00 58.87 60.99 3dku n SER 99 Cb 0.55 -0.52 0.28 0.00 -1.01 0.00 0.00 64.21 63.51 3dku n SER 99 CO 0.00 0.00 0.00 0.44 -3.01 0.00 0.00 175.04 172.47 3dku h ASP 100 N 0.00 0.38 -2.88 6.43 3.32 -1.97 -3.41 116.42 118.30 3dku h ASP 100 Ca 0.55 -0.10 -0.55 0.00 0.02 0.00 0.00 57.03 56.94 3dku h ASP 100 Cb 1.43 -0.10 -0.01 0.00 0.22 0.00 0.00 39.33 40.87 3dku h ASP 100 CO -0.51 0.58 0.87 -0.63 -1.72 0.00 0.00 179.24 177.83 3dku s ILE 101 N -4.63 3.83 0.18 0.35 -1.09 -0.41 -4.13 121.20 115.29 3dku s ILE 101 Ca -0.06 1.15 0.04 0.00 -2.23 0.00 0.00 60.65 59.54 3dku s ILE 101 Cb 0.15 -3.74 -0.13 0.00 -1.58 0.00 0.00 42.46 37.16 3dku s ILE 101 CO 0.77 -0.03 1.42 0.44 -1.23 0.00 0.00 174.94 176.30 3dku h ASP 102 N 8.12 0.20 0.00 3.58 3.32 -0.78 -3.47 116.42 127.39 3dku h ASP 102 Ca -0.36 -0.16 0.00 0.00 0.02 0.00 0.00 57.03 56.53 3dku h ASP 102 Cb 1.16 -0.06 0.00 0.00 0.22 0.00 0.00 39.33 40.65 3dku h ASP 102 CO 0.92 0.94 0.00 0.00 -1.72 0.00 0.00 179.24 179.38 3dku s ARG 105 N -2.92 0.76 -0.28 0.00 1.70 0.18 -4.95 118.95 113.45 3dku s ARG 105 Ca 0.30 -0.79 -0.05 0.00 -0.47 0.00 0.00 55.73 54.72 3dku s ARG 105 Cb -0.10 0.31 0.02 0.00 -0.57 0.00 0.00 34.95 34.61 3dku s ARG 105 CO 0.22 -0.23 0.03 -1.58 -1.08 0.00 0.00 175.30 172.67 3dku s TRP 106 N -3.17 3.14 0.17 5.89 0.52 -1.26 0.16 118.94 124.38 3dku s TRP 106 Ca -0.00 -1.24 0.04 0.00 0.02 0.00 0.00 56.10 54.92 3dku s TRP 106 Cb 0.02 -2.19 -0.05 0.00 -1.15 0.00 0.00 33.47 30.10 3dku s TRP 106 CO -0.07 -0.65 -0.07 0.54 0.02 0.00 0.00 176.95 176.72 3dku s VAL 107 N 1.42 1.08 0.61 4.03 0.11 0.17 -4.81 120.40 123.03 3dku s VAL 107 Ca 0.01 -2.05 -0.07 0.00 -2.93 0.00 0.00 61.98 56.94 3dku s VAL 107 Cb -0.17 -1.99 0.01 0.00 -1.53 0.00 0.00 36.38 32.69 3dku s VAL 107 CO 0.00 -0.62 0.95 -0.94 -3.33 0.00 0.00 175.10 171.16 3dku s SER 108 N -3.20 5.61 0.10 3.54 1.04 -1.26 1.00 113.70 120.52 3dku s SER 108 Ca 0.20 0.85 -0.23 0.00 0.48 0.00 0.00 55.95 57.25 3dku s SER 108 Cb 0.04 -1.81 -0.11 0.00 0.10 0.00 0.00 66.02 64.23 3dku s SER 108 CO 0.03 -1.10 1.71 0.00 0.98 0.00 0.00 173.24 174.86 3dku h ALA 109 N -0.28 -0.07 -0.53 5.32 0.00 -1.97 -2.37 119.26 119.37 3dku h ALA 109 Ca -0.45 0.00 0.08 0.00 0.00 0.00 0.00 54.91 54.54 3dku h ALA 109 Cb 1.25 0.11 -0.07 0.00 0.00 0.00 0.00 17.79 19.08 3dku h ALA 109 CO 0.62 -0.56 0.16 1.05 0.00 0.00 0.00 179.25 180.52 3dku h GLU 110 N -0.11 0.31 -0.80 0.00 9.09 -1.98 -0.06 114.58 121.03 3dku h GLU 110 Ca 0.02 -0.02 0.12 0.00 0.05 0.00 0.00 59.36 59.53 3dku h GLU 110 Cb 0.14 -0.07 -0.06 0.00 -1.65 0.00 0.00 28.75 27.11 3dku h GLU 110 CO -0.06 0.21 0.52 0.93 0.05 0.00 0.00 179.01 180.66 3dku h GLU 111 N 0.32 0.63 0.27 1.06 5.08 -1.85 0.16 114.58 120.24 3dku h GLU 111 Ca 0.26 -0.04 -0.01 0.00 -1.00 0.00 0.00 59.36 58.57 3dku h GLU 111 Cb 0.32 -0.14 0.00 0.00 0.50 0.00 0.00 28.75 29.43 3dku h GLU 111 CO -0.29 0.42 -0.13 0.82 -1.00 0.00 0.00 179.01 178.82 3dku h ILE 112 N 0.65 0.00 -1.15 3.13 2.04 -0.70 -2.49 117.51 118.99 3dku h ILE 112 Ca 0.38 -0.27 0.33 0.00 1.00 0.00 0.00 64.86 66.31 3dku h ILE 112 Cb 0.59 0.00 -0.05 0.00 -0.74 0.00 0.00 36.82 36.63 3dku h ILE 112 CO -0.15 0.00 1.04 -0.07 0.00 0.00 0.00 178.15 178.97 3dku h LEU 113 N -0.62 0.00 0.00 1.44 -0.00 -0.46 0.83 115.31 116.49 3dku h LEU 113 Ca -0.04 0.00 0.00 0.00 -0.00 0.00 0.00 57.88 57.84 3dku h LEU 113 Cb 0.27 0.00 0.00 0.00 -0.00 0.00 0.00 40.66 40.93 3dku h LEU 113 CO 0.06 0.00 -1.11 1.67 -0.00 0.00 0.00 178.44 179.06 3dku n GLN 114 N -3.67 0.20 -1.83 1.13 7.27 0.50 -5.02 117.38 115.96 3dku n GLN 114 Ca 0.25 -0.03 -0.37 0.00 0.07 0.00 0.00 57.00 56.92 3dku n GLN 114 Cb 1.41 -1.53 0.05 0.00 2.41 0.00 0.00 30.24 32.57 3dku n GLN 114 CO 0.00 0.00 0.00 0.00 0.07 0.00 0.00 177.06 177.13 3dku s ALA 115 N -3.14 2.62 -1.34 1.69 0.00 0.29 -4.94 121.76 116.93 3dku s ALA 115 Ca 0.04 1.22 0.17 0.00 0.00 0.00 0.00 51.96 53.40 3dku s ALA 115 Cb 0.15 -3.54 -0.06 0.00 0.00 0.00 0.00 23.12 19.68 3dku s ALA 115 CO 0.84 -1.39 0.84 0.43 0.00 0.00 0.00 175.76 176.47 3dku n SER 116 N -1.41 1.42 -2.13 0.00 7.64 -1.26 -4.52 113.62 113.35 3dku n SER 116 Ca 0.13 -1.21 -0.26 0.00 1.01 0.00 0.00 58.87 58.53 3dku n SER 116 Cb 0.47 0.64 0.03 0.00 -1.01 0.00 0.00 64.21 64.33 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 -0.50 5.41 -4.80 6.43 6.94 -1.26 -5.02 115.26 122.45 3dku n ASN 117 Ca 0.06 -3.76 -0.35 0.00 -0.02 0.00 0.00 54.58 50.52 3dku n ASN 117 Cb 0.33 -0.47 -0.07 0.00 -2.36 0.00 0.00 39.78 37.22 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 -3.64 4.08 0.38 -4.53 1.43 -1.26 0.22 118.68 115.35 3dku s LEU 118 Ca 0.53 1.76 0.20 0.00 -1.03 0.00 0.00 54.13 55.59 3dku s LEU 118 Cb 0.43 -4.35 0.59 0.00 0.03 0.00 0.00 46.19 42.89 3dku s LEU 118 CO -0.00 -0.28 1.68 -0.09 0.23 0.00 0.00 176.35 177.89 3dku h ARG 119 N 2.35 0.00 -3.14 1.70 2.43 -1.59 -3.45 114.38 112.69 3dku h ARG 119 Ca -0.48 0.00 0.01 0.00 -0.81 0.00 0.00 59.98 58.70 3dku h ARG 119 Cb 1.19 0.00 -0.09 0.00 -0.42 0.00 0.00 29.97 30.65 3dku h ARG 119 CO 0.62 0.33 0.14 -1.54 -1.51 0.00 0.00 179.97 178.01 3dku s SER 120 N -6.32 -0.33 0.00 -3.80 1.04 -1.26 -4.99 113.70 98.04 3dku s SER 120 Ca 0.02 -0.42 0.06 0.00 0.48 0.00 0.00 55.95 56.09 3dku s SER 120 Cb 0.09 0.64 0.29 0.00 0.10 0.00 0.00 66.02 67.14 3dku s SER 120 CO 0.68 -1.14 1.08 -2.65 0.98 0.00 0.00 173.24 172.19 3dku n PRO 121 N -0.39 0.06 0.22 4.02 -0.02 -1.26 -2.80 135.00 134.83 3dku n PRO 121 Ca -0.09 0.27 0.11 0.00 -2.02 0.00 0.00 63.50 61.77 3dku n PRO 121 Cb 0.62 -1.50 0.26 0.00 -0.02 0.00 0.00 33.50 32.86 3dku n PRO 121 CO 0.00 0.00 0.00 -0.07 1.98 0.00 0.00 175.50 177.41 3dku h LEU 122 N 0.00 0.00 0.36 2.45 3.38 -1.99 -2.92 115.31 116.59 3dku h LEU 122 Ca 0.00 0.00 -0.02 0.00 0.09 0.00 0.00 57.88 57.95 3dku h LEU 122 Cb 0.07 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.82 3dku h LEU 122 CO 0.00 0.11 -0.17 0.58 0.09 0.00 0.00 178.44 179.05 3dku h VAL 123 N 0.00 0.64 -0.19 1.22 2.07 -1.90 -0.30 116.25 117.78 3dku h VAL 123 Ca -0.00 -0.45 0.06 0.00 0.82 0.00 0.00 66.70 67.13 3dku h VAL 123 Cb 0.96 0.86 -0.07 0.00 -1.52 0.00 0.00 31.29 31.53 3dku h VAL 123 CO 0.01 0.08 -0.26 0.00 0.02 0.00 0.00 177.57 177.43 3dku h ALA 124 N -0.21 -0.20 -0.90 1.67 0.00 -1.75 -2.85 119.26 115.03 3dku h ALA 124 Ca -0.05 0.06 0.15 0.00 0.00 0.00 0.00 54.91 55.06 3dku h ALA 124 Cb 0.50 0.51 -0.07 0.00 0.00 0.00 0.00 17.79 18.74 3dku h ALA 124 CO 0.08 -0.70 0.58 1.49 0.00 0.00 0.00 179.25 180.70 3dku h GLU 125 N -0.29 0.67 -0.75 0.00 4.57 -1.32 0.16 114.58 117.61 3dku h GLU 125 Ca 0.12 -0.04 0.02 0.00 -1.18 0.00 0.00 59.36 58.28 3dku h GLU 125 Cb 0.47 -0.15 -0.04 0.00 -0.16 0.00 0.00 28.75 28.87 3dku h GLU 125 CO -0.36 0.44 0.49 0.77 -1.18 0.00 0.00 179.01 179.17 3dku h SER 126 N 0.69 0.84 -0.61 1.04 0.02 -0.81 -0.77 113.55 113.95 3dku h SER 126 Ca 0.45 -0.02 -0.09 0.00 -0.84 0.00 0.00 61.79 61.30 3dku h SER 126 Cb 0.74 -0.20 -0.02 0.00 0.14 0.00 0.00 62.40 63.05 3dku h SER 126 CO -0.21 0.60 0.05 0.40 -1.14 0.00 0.00 176.83 176.52 3dku h ILE 127 N 0.99 1.26 -0.57 3.27 1.08 -0.94 0.15 117.51 122.75 3dku h ILE 127 Ca 0.29 -1.09 -0.04 0.00 -0.39 0.00 0.00 64.86 63.63 3dku h ILE 127 Cb -0.07 0.73 -0.02 0.00 -3.07 0.00 0.00 36.82 34.39 3dku h ILE 127 CO -0.08 0.40 0.22 0.03 -0.69 0.00 0.00 178.15 178.03 3dku h ARG 128 N 0.98 0.86 -0.39 2.37 3.08 -1.25 0.28 114.38 120.31 3dku h ARG 128 Ca 0.18 -0.16 0.01 0.00 0.07 0.00 0.00 59.98 60.08 3dku h ARG 128 Cb 0.50 -0.14 -0.02 0.00 0.08 0.00 0.00 29.97 30.39 3dku h ARG 128 CO 0.02 0.75 0.25 0.00 -1.07 0.00 0.00 179.97 179.92 3dku h TYR 130 N 0.51 0.67 -0.46 0.00 3.20 -0.61 -3.00 116.97 117.29 3dku h TYR 130 Ca 0.15 0.00 -0.04 0.00 3.14 0.00 0.00 58.73 61.98 3dku h TYR 130 Cb -0.04 -0.22 -0.02 0.00 1.54 0.00 0.00 36.73 37.99 3dku h TYR 130 CO -0.06 0.46 0.10 1.96 -1.64 0.00 0.00 178.16 178.98 3dku h GLN 131 N 0.69 0.69 0.00 1.82 4.20 0.58 -2.47 115.11 120.61 3dku h GLN 131 Ca 0.19 -0.13 0.00 0.00 0.06 0.00 0.00 58.65 58.77 3dku h GLN 131 Cb -0.03 -0.11 0.00 0.00 0.30 0.00 0.00 27.48 27.64 3dku h GLN 131 CO -0.04 0.63 0.00 -1.13 -0.67 0.00 0.00 178.83 177.63 3dku n SER 132 N -4.30 0.00 0.00 1.46 3.41 0.12 -4.81 113.62 109.50 3dku n SER 132 Ca 0.03 0.37 0.00 0.00 -0.26 0.00 0.00 58.87 59.01 3dku n SER 132 Cb 0.21 -0.40 0.00 0.00 -0.26 0.00 0.00 64.21 63.76 3dku n SER 132 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 3dku n GLY 133 N -0.92 0.89 3.65 5.00 0.00 -0.93 -4.97 105.19 107.91 3dku n GLY 133 Ca 0.02 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.61 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 -0.31 4.08 0.31 1.61 1.03 -1.26 -4.99 119.66 120.13 3dku s GLN 134 Ca 0.00 1.88 0.11 0.00 0.04 0.00 0.00 55.36 57.39 3dku s GLN 134 Cb 0.00 -3.94 -0.06 0.00 0.03 0.00 0.00 33.01 29.04 3dku s GLN 134 CO 0.00 -0.94 -0.15 1.03 -2.54 0.00 0.00 175.29 172.69 3dku s ARG 135 N 4.08 1.75 0.03 9.60 1.81 -1.26 -4.71 118.95 130.25 3dku s ARG 135 Ca 0.67 -1.84 -0.10 0.00 -1.72 0.00 0.00 55.73 52.75 3dku s ARG 135 Cb -0.27 -1.75 0.01 0.00 -0.45 0.00 0.00 34.95 32.48 3dku s ARG 135 CO 0.25 0.25 0.21 0.71 -0.68 0.00 0.00 175.30 176.04 3dku s TYR 136 N -2.55 0.00 0.19 -0.53 2.02 0.34 -4.99 117.35 111.83 3dku s TYR 136 Ca 0.31 -0.15 -0.30 0.00 -0.37 0.00 0.00 57.07 56.56 3dku s TYR 136 Cb -0.02 -0.00 -0.08 0.00 -0.40 0.00 0.00 41.96 41.46 3dku s TYR 136 CO 0.16 -0.41 1.27 -2.14 -1.57 0.00 0.00 175.55 172.86 3dku s PRO 137 N -2.19 4.43 0.38 -1.71 0.02 -1.26 -1.81 135.00 132.86 3dku s PRO 137 Ca -0.08 1.98 0.18 0.00 0.02 0.00 0.00 61.00 63.10 3dku s PRO 137 Cb -0.03 -3.22 1.11 0.00 0.02 0.00 0.00 34.50 32.38 3dku s PRO 137 CO -0.02 -0.19 1.73 -0.07 -0.33 0.00 0.00 177.00 178.12 3dku h LEU 138 N 5.38 0.47 0.00 -5.54 3.38 -1.91 -1.75 115.31 115.33 3dku h LEU 138 Ca -0.45 0.11 0.00 0.00 0.09 0.00 0.00 57.88 57.63 3dku h LEU 138 Cb 1.21 0.04 0.00 0.00 0.09 0.00 0.00 40.66 42.01 3dku h LEU 138 CO 0.76 0.03 0.00 -0.62 0.09 0.00 0.00 178.44 178.71 3dku n GLU 139 N -4.72 0.14 0.02 1.13 -0.58 -1.26 -1.83 120.64 113.54 3dku n GLU 139 Ca 0.28 0.08 0.14 0.00 -0.42 0.00 0.00 57.16 57.23 3dku n GLU 139 Cb 0.94 -1.50 0.58 0.00 -0.57 0.00 0.00 31.44 30.89 3dku n GLU 139 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 3dku n MET 140 N -1.09 0.05 -0.44 3.49 0.00 -0.66 -2.98 117.12 115.48 3dku n MET 140 Ca 0.04 0.04 0.04 0.00 0.00 0.00 0.00 57.70 57.82 3dku n MET 140 Cb 0.03 -1.55 0.07 0.00 0.00 0.00 0.00 33.22 31.76 3dku n MET 140 CO 0.00 0.00 0.00 0.44 0.00 0.00 0.00 175.97 176.41 3dku n ILE 141 N -1.64 0.83 -1.40 3.17 -5.35 -0.76 -5.10 119.36 109.11 3dku n ILE 141 Ca 0.07 -1.12 -0.29 0.00 -0.27 0.00 0.00 62.75 61.13 3dku n ILE 141 Cb 0.35 0.23 0.18 0.00 -1.74 0.00 0.00 39.64 38.66 3dku n ILE 141 CO 0.00 0.00 0.00 -0.83 -1.76 0.00 0.00 176.55 173.96 3dku s GLY 142 N -1.92 1.61 0.45 3.28 0.00 -1.16 -4.85 107.32 104.74 3dku s GLY 142 Ca 0.17 -0.74 -0.13 0.00 0.00 0.00 0.00 44.72 44.02 3dku s GLY 142 CO -0.01 -0.04 0.86 0.51 0.00 0.00 0.00 173.10 174.42 3dku s ASP 143 N -4.04 6.55 -0.05 1.64 -4.77 -1.26 -5.08 116.67 109.65 3dku s ASP 143 Ca 0.68 1.31 0.02 0.00 -3.30 0.00 0.00 52.55 51.26 3dku s ASP 143 Cb -0.12 -2.40 0.01 0.00 -1.09 0.00 0.00 42.92 39.32 3dku s ASP 143 CO 0.55 -0.49 -0.11 0.12 0.70 0.00 0.00 175.17 175.94 3dku s PHE 144 N -2.50 1.25 -1.64 2.11 5.36 -1.26 -4.77 117.98 116.54 3dku s PHE 144 Ca 0.54 -0.42 -0.09 0.00 -0.96 0.00 0.00 56.93 56.01 3dku s PHE 144 Cb -0.10 -0.93 0.09 0.00 -0.34 0.00 0.00 43.02 41.73 3dku s PHE 144 CO 0.32 -0.22 0.33 0.09 -1.46 0.00 0.00 175.22 174.29 3dku n ASN 145 N 3.70 -0.57 -4.71 6.13 3.02 -1.26 -4.86 115.26 116.70 3dku n ASN 145 Ca -0.22 -1.19 -0.43 0.00 -0.03 0.00 0.00 54.58 52.71 3dku n ASN 145 Cb 0.52 -1.98 -0.03 0.00 -0.61 0.00 0.00 39.78 37.68 3dku n ASN 145 CO 0.00 0.00 0.00 1.87 -2.62 0.00 0.00 177.26 176.51 3dku n TRP 146 N -4.39 2.70 1.02 3.10 -0.00 -1.26 -4.88 117.44 113.73 3dku n TRP 146 Ca -0.15 0.10 0.04 0.00 -0.00 0.00 0.00 57.50 57.49 3dku n TRP 146 Cb 0.60 -2.65 0.13 0.00 -0.00 0.00 0.00 31.31 29.39 3dku n TRP 146 CO 0.00 0.00 0.00 -0.35 -0.00 0.00 0.00 177.69 177.34 3dku n PRO 147 N 3.66 1.74 -4.33 5.87 -0.04 -1.26 -4.90 135.00 135.74 3dku n PRO 147 Ca 0.15 -1.02 -0.19 0.00 -0.04 0.00 0.00 63.50 62.40 3dku n PRO 147 Cb 0.34 -1.28 -0.10 0.00 -0.04 0.00 0.00 33.50 32.42 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 -1.63 1.71 0.31 0.54 0.40 -1.26 -5.12 117.98 112.92 3dku s PHE 148 Ca 0.19 -0.54 -0.29 0.00 -0.60 0.00 0.00 56.93 55.68 3dku s PHE 148 Cb 0.10 -0.82 -0.10 0.00 0.51 0.00 0.00 43.02 42.71 3dku s PHE 148 CO 0.12 0.34 1.37 0.99 0.70 0.00 0.00 175.22 178.73 3dku s THR 149 N -2.66 2.64 0.00 0.64 2.01 -1.26 -4.91 115.64 112.10 3dku s THR 149 Ca 0.20 0.61 0.00 0.00 0.31 0.00 0.00 61.69 62.80 3dku s THR 149 Cb -0.02 -3.39 0.00 0.00 0.01 0.00 0.00 72.50 69.10 3dku s THR 149 CO 0.06 0.13 0.14 0.29 -0.69 0.00 0.00 174.62 174.55 3dku n LYS 150 N 1.31 1.62 -3.83 4.92 5.02 -1.26 -5.10 118.16 120.84 3dku n LYS 150 Ca 0.02 -0.14 0.00 0.00 -2.02 0.00 0.00 58.31 56.18 3dku n LYS 150 Cb 0.41 -0.52 0.00 0.00 -0.02 0.00 0.00 35.03 34.90 3dku n LYS 150 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 3dku n GLY 151 N 0.27 -2.25 3.28 0.72 0.00 -1.26 -5.09 105.19 100.86 3dku n GLY 151 Ca 0.00 -1.32 -0.13 0.00 0.00 0.00 0.00 46.02 44.57 3dku n GLY 151 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3dku s VAL 152 N -2.31 0.06 0.00 1.61 0.11 -1.26 -5.25 120.40 113.36 3dku s VAL 152 Ca 0.00 -0.51 0.00 0.00 -2.93 0.00 0.00 61.98 58.54 3dku s VAL 152 Cb 0.00 -0.82 0.00 0.00 -1.53 0.00 0.00 36.38 34.03 3dku s VAL 152 CO 0.00 -0.28 0.00 -0.38 -3.33 0.00 0.00 175.10 171.11