#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 3.52 -0.06 2.03 5.36 -1.26 -5.04 117.98 122.54 3dku s PHE 2 Ca 0.00 1.49 -0.00 0.00 -0.96 0.00 0.00 56.93 57.46 3dku s PHE 2 Cb 0.00 -3.27 0.03 0.00 -0.34 0.00 0.00 43.02 39.44 3dku s PHE 2 CO 0.00 -0.64 -0.01 0.15 -1.46 0.00 0.00 175.22 173.27 3dku s LYS 3 N 1.20 0.59 0.63 10.12 1.02 -1.26 -5.15 119.74 126.90 3dku s LYS 3 Ca 0.55 0.06 -0.11 0.00 0.02 0.00 0.00 55.97 56.49 3dku s LYS 3 Cb -0.24 -0.84 -0.02 0.00 -0.52 0.00 0.00 37.83 36.20 3dku s LYS 3 CO 0.27 -0.22 1.03 -1.25 -0.92 0.00 0.00 175.35 174.26 3dku s PRO 4 N 1.54 3.38 0.20 -1.68 0.04 -1.26 -5.03 135.00 132.19 3dku s PRO 4 Ca -0.02 0.61 -0.30 0.00 0.04 0.00 0.00 61.00 61.33 3dku s PRO 4 Cb -0.13 -2.09 -0.08 0.00 0.04 0.00 0.00 34.50 32.23 3dku s PRO 4 CO -0.03 -0.67 1.21 -1.01 0.04 0.00 0.00 177.00 176.54 3dku s HIS 5 N -3.19 3.40 -0.25 0.56 3.76 -0.56 -4.89 115.29 114.12 3dku s HIS 5 Ca 0.55 1.42 -0.06 0.00 -0.15 0.00 0.00 55.06 56.82 3dku s HIS 5 Cb -0.11 -3.45 -0.01 0.00 1.11 0.00 0.00 32.58 30.12 3dku s HIS 5 CO 0.52 -1.26 0.04 0.08 -0.85 0.00 0.00 174.74 173.28 3dku s VAL 6 N -0.16 3.98 0.28 -0.90 1.01 -1.26 -0.47 120.40 122.88 3dku s VAL 6 Ca 0.52 -0.40 0.11 0.00 0.00 0.00 0.00 61.98 62.22 3dku s VAL 6 Cb -0.33 -2.90 -0.05 0.00 0.00 0.00 0.00 36.38 33.09 3dku s VAL 6 CO 0.38 0.29 -0.18 0.42 0.00 0.00 0.00 175.10 176.01 3dku s THR 7 N 1.55 2.33 0.15 3.92 -4.23 0.81 -0.14 115.64 120.03 3dku s THR 7 Ca 0.05 -2.35 0.10 0.00 -1.18 0.00 0.00 61.69 58.31 3dku s THR 7 Cb -0.15 -2.31 -0.04 0.00 1.34 0.00 0.00 72.50 71.33 3dku s THR 7 CO 0.02 -0.40 -0.23 0.68 -0.54 0.00 0.00 174.62 174.14 3dku s VAL 8 N -2.60 2.09 0.08 2.29 -7.23 0.71 0.02 120.40 115.77 3dku s VAL 8 Ca 0.29 -1.82 -0.09 0.00 -1.81 0.00 0.00 61.98 58.56 3dku s VAL 8 Cb -0.03 -1.91 -0.00 0.00 0.56 0.00 0.00 36.38 35.00 3dku s VAL 8 CO 0.14 -0.07 0.19 0.00 -0.31 0.00 0.00 175.10 175.06 3dku s ALA 9 N -1.42 -0.26 -0.09 1.32 0.00 -0.49 -0.37 121.76 120.46 3dku s ALA 9 Ca 0.15 -0.56 0.01 0.00 0.00 0.00 0.00 51.96 51.56 3dku s ALA 9 Cb -0.09 0.46 0.02 0.00 0.00 0.00 0.00 23.12 23.51 3dku s ALA 9 CO 0.07 -0.49 -0.11 0.00 0.00 0.00 0.00 175.76 175.23 3dku s VAL 11 N 1.12 4.32 -0.28 0.00 1.01 -0.16 -3.92 120.40 122.48 3dku s VAL 11 Ca -0.06 0.45 -0.10 0.00 0.00 0.00 0.00 61.98 62.27 3dku s VAL 11 Cb -0.14 -4.57 -0.03 0.00 0.00 0.00 0.00 36.38 31.63 3dku s VAL 11 CO -0.02 -1.14 0.16 -0.69 0.00 0.00 0.00 175.10 173.41 3dku s VAL 12 N 4.14 4.96 0.04 2.92 1.01 -1.26 -1.48 120.40 130.74 3dku s VAL 12 Ca 0.33 -0.04 0.07 0.00 0.00 0.00 0.00 61.98 62.34 3dku s VAL 12 Cb -0.11 -3.40 -0.02 0.00 0.00 0.00 0.00 36.38 32.84 3dku s VAL 12 CO 0.21 0.21 -0.20 -2.28 0.00 0.00 0.00 175.10 173.04 3dku s HIS 13 N 1.70 1.79 -0.30 5.22 5.04 0.86 -1.04 115.29 128.56 3dku s HIS 13 Ca 0.06 -0.37 -0.12 0.00 -1.54 0.00 0.00 55.06 53.09 3dku s HIS 13 Cb -0.16 -1.07 0.13 0.00 0.04 0.00 0.00 32.58 31.52 3dku s HIS 13 CO 0.08 0.09 0.73 0.00 -2.34 0.00 0.00 174.74 173.30 3dku s ALA 14 N -0.79 -2.16 -0.45 1.58 0.00 -0.05 -0.87 121.76 119.01 3dku s ALA 14 Ca 0.07 2.30 -0.01 0.00 0.00 0.00 0.00 51.96 54.32 3dku s ALA 14 Cb -0.09 -1.80 0.00 0.00 0.00 0.00 0.00 23.12 21.24 3dku s ALA 14 CO 0.02 -0.87 0.33 -0.85 0.00 0.00 0.00 175.76 174.39 3dku n GLU 15 N 5.21 -0.86 -0.04 0.00 0.28 -1.26 -0.75 120.64 123.22 3dku n GLU 15 Ca -0.12 0.42 0.00 0.00 -0.16 0.00 0.00 57.16 57.29 3dku n GLU 15 Cb 0.51 -1.21 0.00 0.00 1.43 0.00 0.00 31.44 32.17 3dku n GLU 15 CO 0.00 0.00 0.00 0.41 -0.16 0.00 0.00 177.13 177.38 3dku n GLY 16 N -1.10 1.66 3.09 -1.84 0.00 -1.26 -5.00 105.19 100.74 3dku n GLY 16 Ca -0.18 0.00 -0.14 0.00 0.00 0.00 0.00 46.02 45.70 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 -0.42 0.60 -0.06 1.61 -0.14 0.07 -4.62 119.74 116.79 3dku s LYS 17 Ca 0.00 -0.80 0.04 0.00 -1.36 0.00 0.00 55.97 53.85 3dku s LYS 17 Cb 0.00 -0.43 -0.02 0.00 -1.68 0.00 0.00 37.83 35.69 3dku s LYS 17 CO 0.00 0.09 -0.15 -0.06 -0.76 0.00 0.00 175.35 174.46 3dku s PHE 18 N -1.33 2.68 -0.22 3.18 0.08 0.23 -0.87 117.98 121.73 3dku s PHE 18 Ca -0.08 -0.24 -0.22 0.00 0.12 0.00 0.00 56.93 56.51 3dku s PHE 18 Cb -0.10 -1.64 -0.02 0.00 -0.57 0.00 0.00 43.02 40.69 3dku s PHE 18 CO 0.01 0.12 0.69 -1.17 -0.10 0.00 0.00 175.22 174.77 3dku s LEU 19 N -0.60 4.10 0.25 -0.37 2.96 -0.20 -0.63 118.68 124.20 3dku s LEU 19 Ca 0.09 0.86 0.12 0.00 -0.22 0.00 0.00 54.13 54.97 3dku s LEU 19 Cb -0.11 -2.97 -0.05 0.00 0.50 0.00 0.00 46.19 43.56 3dku s LEU 19 CO 0.01 -0.37 -0.21 0.54 -1.32 0.00 0.00 176.35 175.00 3dku s VAL 20 N 2.33 2.41 0.12 1.68 0.11 -0.76 -4.48 120.40 121.81 3dku s VAL 20 Ca 0.30 -2.31 0.08 0.00 -2.93 0.00 0.00 61.98 57.12 3dku s VAL 20 Cb -0.16 -2.24 -0.04 0.00 -1.53 0.00 0.00 36.38 32.42 3dku s VAL 20 CO 0.09 -0.34 -0.19 0.68 -3.33 0.00 0.00 175.10 172.01 3dku s VAL 21 N -2.32 1.67 -0.20 2.04 -7.23 1.00 -2.06 120.40 113.31 3dku s VAL 21 Ca 0.27 -1.62 -0.04 0.00 -1.81 0.00 0.00 61.98 58.78 3dku s VAL 21 Cb -0.06 -1.59 -0.02 0.00 0.56 0.00 0.00 36.38 35.28 3dku s VAL 21 CO 0.13 -0.15 -0.04 -0.70 -0.31 0.00 0.00 175.10 174.04 3dku s GLU 22 N -2.14 3.50 0.13 4.82 2.12 -0.79 -0.74 118.70 125.60 3dku s GLU 22 Ca 0.08 -0.58 0.09 0.00 0.36 0.00 0.00 54.97 54.92 3dku s GLU 22 Cb -0.09 -2.98 -0.04 0.00 0.26 0.00 0.00 34.13 31.28 3dku s GLU 22 CO 0.05 -0.02 -0.22 -1.21 -0.54 0.00 0.00 175.26 173.31 3dku s GLU 23 N 1.05 1.26 -0.20 4.30 2.02 0.66 0.40 118.70 128.19 3dku s GLU 23 Ca 0.01 -1.29 -0.08 0.00 0.02 0.00 0.00 54.97 53.62 3dku s GLU 23 Cb -0.15 -1.54 -0.04 0.00 0.10 0.00 0.00 34.13 32.50 3dku s GLU 23 CO 0.01 0.35 0.09 0.99 0.02 0.00 0.00 175.26 176.72 3dku s THR 24 N -1.37 4.99 0.00 3.63 2.01 -1.26 0.38 115.64 124.02 3dku s THR 24 Ca 0.11 0.04 0.00 0.00 0.31 0.00 0.00 61.69 62.16 3dku s THR 24 Cb -0.09 -3.27 0.00 0.00 0.01 0.00 0.00 72.50 69.15 3dku s THR 24 CO 0.06 0.43 0.00 -0.38 -0.69 0.00 0.00 174.62 174.04 3dku n ILE 25 N 3.69 0.00 -2.37 1.82 -0.00 -0.28 -4.82 119.36 117.40 3dku n ILE 25 Ca -0.16 0.04 -0.33 0.00 -0.00 0.00 0.00 62.75 62.30 3dku n ILE 25 Cb 0.52 -0.83 0.01 0.00 -0.00 0.00 0.00 39.64 39.34 3dku n ILE 25 CO 0.00 0.00 0.00 0.59 -0.00 0.00 0.00 176.55 177.14 3dku n ASN 26 N -1.45 5.97 0.00 4.38 5.03 -1.26 -4.67 115.26 123.26 3dku n ASN 26 Ca 0.00 -3.75 0.00 0.00 0.87 0.00 0.00 54.58 51.70 3dku n ASN 26 Cb 0.00 -0.77 0.00 0.00 -1.02 0.00 0.00 39.78 37.99 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 -0.42 0.79 3.41 7.41 0.00 -1.26 -5.05 105.19 110.08 3dku n GLY 27 Ca 0.44 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 46.11 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 -0.30 3.54 -0.07 1.61 2.20 -1.26 -5.08 119.74 120.38 3dku s LYS 28 Ca 0.00 -0.56 -0.30 0.00 -0.36 0.00 0.00 55.97 54.75 3dku s LYS 28 Cb 0.00 -3.00 -0.03 0.00 -1.51 0.00 0.00 37.83 33.29 3dku s LYS 28 CO 0.00 0.00 1.22 0.00 -0.36 0.00 0.00 175.35 176.22 3dku s ALA 29 N 0.99 3.53 0.05 3.13 0.00 -1.26 -1.13 121.76 127.06 3dku s ALA 29 Ca 0.01 0.61 0.04 0.00 0.00 0.00 0.00 51.96 52.62 3dku s ALA 29 Cb -0.14 -3.54 -0.02 0.00 0.00 0.00 0.00 23.12 19.41 3dku s ALA 29 CO 0.01 -0.83 -0.12 -0.51 0.00 0.00 0.00 175.76 174.31 3dku s LEU 30 N 2.43 2.23 -0.08 0.00 1.02 0.16 -4.92 118.68 119.52 3dku s LEU 30 Ca 0.56 -0.53 -0.05 0.00 0.02 0.00 0.00 54.13 54.13 3dku s LEU 30 Cb -0.25 -0.43 -0.04 0.00 0.02 0.00 0.00 46.19 45.50 3dku s LEU 30 CO 0.21 -0.08 0.15 0.26 0.02 0.00 0.00 176.35 176.91 3dku s TRP 31 N -1.14 3.57 0.17 0.29 0.51 -0.48 -0.25 118.94 121.62 3dku s TRP 31 Ca -0.03 0.46 -0.06 0.00 -2.12 0.00 0.00 56.10 54.35 3dku s TRP 31 Cb -0.09 -1.90 -0.02 0.00 -0.81 0.00 0.00 33.47 30.65 3dku s TRP 31 CO 0.01 0.70 0.23 1.21 -0.51 0.00 0.00 176.95 178.60 3dku s ASN 32 N -1.33 0.10 0.71 2.95 2.47 0.08 -0.24 114.94 119.68 3dku s ASN 32 Ca 0.19 -1.04 -0.13 0.00 0.42 0.00 0.00 52.86 52.29 3dku s ASN 32 Cb -0.12 0.41 0.03 0.00 -1.45 0.00 0.00 41.25 40.12 3dku s ASN 32 CO 0.09 -0.88 1.12 -1.10 -3.72 0.00 0.00 177.10 172.61 3dku s GLN 33 N -4.03 2.49 -0.11 0.43 1.11 -1.26 -0.00 119.66 118.28 3dku s GLN 33 Ca 0.23 1.37 -0.29 0.00 0.01 0.00 0.00 55.36 56.69 3dku s GLN 33 Cb 0.04 -1.91 -0.07 0.00 -1.01 0.00 0.00 33.01 30.06 3dku s GLN 33 CO 0.04 -1.49 2.12 -2.30 0.01 0.00 0.00 175.29 173.66 3dku n PRO 34 N -2.85 2.34 -4.53 2.91 -0.02 -1.25 -4.70 135.00 126.89 3dku n PRO 34 Ca 0.10 0.75 -0.26 0.00 -2.02 0.00 0.00 63.50 62.08 3dku n PRO 34 Cb 0.52 -3.14 -0.09 0.00 -0.02 0.00 0.00 33.50 30.77 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 6.71 2.94 0.00 3.55 0.00 -1.26 -1.77 121.76 131.92 3dku s ALA 35 Ca 0.96 -1.34 0.00 0.00 0.00 0.00 0.00 51.96 51.58 3dku s ALA 35 Cb -0.38 0.63 0.00 0.00 0.00 0.00 0.00 23.12 23.37 3dku s ALA 35 CO 0.38 -0.29 0.00 0.41 0.00 0.00 0.00 175.76 176.26 3dku n GLY 36 N -0.90 1.29 3.82 0.00 0.00 0.50 -4.88 105.19 105.03 3dku n GLY 36 Ca -0.07 -0.90 -0.37 0.00 0.00 0.00 0.00 46.02 44.69 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 3.68 0.30 1.61 3.76 -1.26 -0.20 115.29 121.18 3dku s HIS 37 Ca 0.00 1.24 -0.29 0.00 -0.15 0.00 0.00 55.06 55.86 3dku s HIS 37 Cb 0.00 -2.50 -0.10 0.00 1.11 0.00 0.00 32.58 31.09 3dku s HIS 37 CO 0.00 0.44 1.26 -1.17 -0.85 0.00 0.00 174.74 174.42 3dku s LEU 38 N -1.71 4.46 0.35 0.89 2.96 0.81 -4.86 118.68 121.58 3dku s LEU 38 Ca 0.37 2.54 0.08 0.00 -0.22 0.00 0.00 54.13 56.90 3dku s LEU 38 Cb -0.17 -3.64 -0.04 0.00 0.50 0.00 0.00 46.19 42.84 3dku s LEU 38 CO 0.20 -0.43 0.19 -1.61 -1.32 0.00 0.00 176.35 173.37 3dku s GLU 39 N -1.45 2.41 0.57 1.98 2.02 -1.26 -4.93 118.70 118.04 3dku s GLU 39 Ca 0.49 -1.55 -0.21 0.00 0.02 0.00 0.00 54.97 53.72 3dku s GLU 39 Cb -0.37 -2.21 -0.04 0.00 0.10 0.00 0.00 34.13 31.61 3dku s GLU 39 CO 0.48 0.06 1.32 0.00 0.02 0.00 0.00 175.26 177.13 3dku s ALA 40 N -2.44 2.69 -1.52 5.21 0.00 -1.26 -2.94 121.76 121.50 3dku s ALA 40 Ca 0.39 1.26 -0.13 0.00 0.00 0.00 0.00 51.96 53.48 3dku s ALA 40 Cb -0.02 -3.55 0.09 0.00 0.00 0.00 0.00 23.12 19.64 3dku s ALA 40 CO 0.24 -1.38 0.88 -0.25 0.00 0.00 0.00 175.76 175.24 3dku n ASP 41 N -1.27 -4.63 -4.13 0.00 10.43 -1.26 -4.94 116.55 110.75 3dku n ASP 41 Ca 0.12 -0.72 -0.24 0.00 2.57 0.00 0.00 54.79 56.52 3dku n ASP 41 Cb 0.46 -3.72 -0.16 0.00 1.84 0.00 0.00 41.12 39.55 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 -6.52 1.45 0.50 -1.24 2.12 -1.15 -5.06 118.70 108.81 3dku s GLU 42 Ca 0.62 -0.56 -0.20 0.00 0.36 0.00 0.00 54.97 55.19 3dku s GLU 42 Cb -0.31 -1.34 -0.08 0.00 0.26 0.00 0.00 34.13 32.66 3dku s GLU 42 CO 0.76 0.28 1.04 -0.08 -0.54 0.00 0.00 175.26 176.73 3dku s THR 43 N -0.16 3.80 0.24 -1.70 -1.32 -1.26 -4.85 115.64 110.39 3dku s THR 43 Ca 0.01 1.09 -0.05 0.00 -1.21 0.00 0.00 61.69 61.53 3dku s THR 43 Cb -0.09 -3.45 0.21 0.00 -1.51 0.00 0.00 72.50 67.67 3dku s THR 43 CO 0.01 -0.27 1.84 -0.07 -2.21 0.00 0.00 174.62 173.91 3dku h LEU 44 N 1.43 0.80 -0.33 9.08 3.38 -1.98 -2.25 115.31 125.44 3dku h LEU 44 Ca -0.49 0.02 -0.17 0.00 0.09 0.00 0.00 57.88 57.33 3dku h LEU 44 Cb 1.22 -0.14 -0.00 0.00 0.09 0.00 0.00 40.66 41.82 3dku h LEU 44 CO 0.59 0.50 -0.44 -0.37 0.09 0.00 0.00 178.44 178.81 3dku h VAL 45 N 0.93 1.28 -0.49 1.22 -1.51 -1.93 -1.90 116.25 113.85 3dku h VAL 45 Ca 0.37 -1.62 0.10 0.00 -1.23 0.00 0.00 66.70 64.32 3dku h VAL 45 Cb 0.20 1.52 -0.10 0.00 -2.13 0.00 0.00 31.29 30.78 3dku h VAL 45 CO -0.18 0.53 -0.21 -0.33 -1.23 0.00 0.00 177.57 176.16 3dku h GLU 46 N 0.68 -0.09 -0.91 5.19 5.08 -1.93 0.80 114.58 123.40 3dku h GLU 46 Ca 0.04 0.01 0.00 0.00 -1.00 0.00 0.00 59.36 58.41 3dku h GLU 46 Cb 1.05 0.02 -0.04 0.00 0.50 0.00 0.00 28.75 30.27 3dku h GLU 46 CO 0.10 -0.06 0.58 0.00 -1.00 0.00 0.00 179.01 178.63 3dku h ALA 47 N 1.25 1.31 0.13 3.43 0.00 -1.07 0.14 119.26 124.44 3dku h ALA 47 Ca 0.23 -0.08 -0.01 0.00 0.00 0.00 0.00 54.91 55.05 3dku h ALA 47 Cb 0.45 -0.37 0.00 0.00 0.00 0.00 0.00 17.79 17.88 3dku h ALA 47 CO -0.55 0.62 -0.06 0.00 0.00 0.00 0.00 179.25 179.26 3dku h ALA 48 N 1.39 -0.17 -0.43 0.00 0.00 -0.45 -0.71 119.26 118.90 3dku h ALA 48 Ca 0.33 -0.09 0.08 0.00 0.00 0.00 0.00 54.91 55.23 3dku h ALA 48 Cb -0.10 0.07 -0.08 0.00 0.00 0.00 0.00 17.79 17.68 3dku h ALA 48 CO -0.07 -0.53 -0.05 0.00 0.00 0.00 0.00 179.25 178.60 3dku h ALA 49 N 0.56 0.35 -0.02 0.00 0.00 -0.39 -2.26 119.26 117.50 3dku h ALA 49 Ca -0.02 0.14 -0.00 0.00 0.00 0.00 0.00 54.91 55.03 3dku h ALA 49 Cb 0.24 0.26 -0.00 0.00 0.00 0.00 0.00 17.79 18.29 3dku h ALA 49 CO 0.03 -0.42 0.00 -0.09 0.00 0.00 0.00 179.25 178.77 3dku h ARG 50 N 0.06 0.02 0.00 0.00 2.43 -0.53 -2.40 114.38 113.97 3dku h ARG 50 Ca 0.21 -0.01 -0.08 0.00 -0.81 0.00 0.00 59.98 59.30 3dku h ARG 50 Cb 0.32 -0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 29.85 3dku h ARG 50 CO -0.39 0.23 -0.36 1.05 -1.51 0.00 0.00 179.97 178.98 3dku h GLU 51 N -0.18 0.00 -0.47 0.20 -0.00 -1.10 0.30 114.58 113.32 3dku h GLU 51 Ca 0.01 0.00 -0.09 0.00 -0.00 0.00 0.00 59.36 59.27 3dku h GLU 51 Cb 0.21 0.00 -0.02 0.00 -0.00 0.00 0.00 28.75 28.95 3dku h GLU 51 CO -0.00 0.36 -0.06 1.25 -0.00 0.00 0.00 179.01 180.57 3dku h LEU 52 N 0.00 0.87 -0.05 3.06 5.85 -1.19 -0.62 115.31 123.23 3dku h LEU 52 Ca -0.00 -0.34 -0.01 0.00 0.84 0.00 0.00 57.88 58.37 3dku h LEU 52 Cb 0.81 -0.24 -0.00 0.00 0.37 0.00 0.00 40.66 41.60 3dku h LEU 52 CO 0.05 1.00 -0.01 -0.25 -0.34 0.00 0.00 178.44 178.88 3dku h TRP 53 N 0.72 0.11 -0.38 1.25 7.01 -0.80 -0.89 115.95 122.98 3dku h TRP 53 Ca 0.13 -0.02 0.10 0.00 2.11 0.00 0.00 58.89 61.21 3dku h TRP 53 Cb 0.59 -0.03 -0.02 0.00 -2.10 0.00 0.00 29.16 27.60 3dku h TRP 53 CO 0.04 0.43 0.27 0.93 -2.79 0.00 0.00 178.44 177.33 3dku h GLU 54 N -0.24 0.04 0.00 2.65 5.08 -0.29 0.67 114.58 122.49 3dku h GLU 54 Ca 0.01 -0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.37 3dku h GLU 54 Cb 0.40 -0.01 0.00 0.00 0.50 0.00 0.00 28.75 29.64 3dku h GLU 54 CO 0.00 0.02 -1.78 0.39 -1.00 0.00 0.00 179.01 176.65 3dku n GLU 55 N -4.43 0.60 0.00 2.33 1.02 -0.25 -0.87 120.64 119.03 3dku n GLU 55 Ca 0.06 -0.16 0.00 0.00 -0.02 0.00 0.00 57.16 57.04 3dku n GLU 55 Cb 0.43 -1.47 0.00 0.00 -0.02 0.00 0.00 31.44 30.38 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 -2.09 0.00 -0.17 2.62 -2.24 -0.35 -4.09 114.28 107.96 3dku n THR 56 Ca -0.03 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.75 3dku n THR 56 Cb 0.49 0.88 0.00 0.00 -2.10 0.00 0.00 70.33 69.60 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 0.00 1.94 3.78 3.38 0.00 0.22 0.43 105.19 114.93 3dku n GLY 57 Ca 0.00 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.61 3dku n GLY 57 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3dku s ILE 58 N -2.62 2.29 -0.46 -0.61 1.01 -1.26 -4.89 121.20 114.66 3dku s ILE 58 Ca 0.00 0.29 -0.02 0.00 0.00 0.00 0.00 60.65 60.92 3dku s ILE 58 Cb 0.00 -3.18 0.12 0.00 0.01 0.00 0.00 42.46 39.41 3dku s ILE 58 CO 0.00 0.07 0.25 -0.55 0.00 0.00 0.00 174.94 174.71 3dku s SER 59 N -0.27 5.17 -0.11 3.58 0.15 -1.26 -3.52 113.70 117.44 3dku s SER 59 Ca 0.51 -2.28 -0.16 0.00 0.70 0.00 0.00 55.95 54.72 3dku s SER 59 Cb -0.44 -1.81 0.04 0.00 -1.71 0.00 0.00 66.02 62.10 3dku s SER 59 CO 0.60 -0.48 0.41 0.00 1.20 0.00 0.00 173.24 174.97 3dku s ALA 60 N 0.77 -1.03 0.29 5.45 0.00 -1.26 -5.14 121.76 120.84 3dku s ALA 60 Ca 0.11 0.97 -0.27 0.00 0.00 0.00 0.00 51.96 52.77 3dku s ALA 60 Cb -0.22 -0.43 -0.09 0.00 0.00 0.00 0.00 23.12 22.37 3dku s ALA 60 CO -0.04 -0.23 0.92 -0.65 0.00 0.00 0.00 175.76 175.76 3dku s GLN 61 N -0.31 4.63 0.62 0.00 -1.52 -1.26 -4.60 119.66 117.22 3dku s GLN 61 Ca -0.05 1.33 -0.19 0.00 -1.95 0.00 0.00 55.36 54.50 3dku s GLN 61 Cb -0.03 -2.95 -0.02 0.00 -0.22 0.00 0.00 33.01 29.78 3dku s GLN 61 CO 0.02 0.36 1.25 -0.35 -0.25 0.00 0.00 175.29 176.33 3dku n PRO 62 N 0.86 1.17 -0.02 2.91 -0.04 -1.26 -4.92 135.00 133.70 3dku n PRO 62 Ca 0.00 0.45 -0.03 0.00 -0.04 0.00 0.00 63.50 63.89 3dku n PRO 62 Cb 0.49 -2.48 -0.03 0.00 -0.04 0.00 0.00 33.50 31.45 3dku n PRO 62 CO 0.00 0.00 0.00 1.04 -0.04 0.00 0.00 175.50 176.50 3dku n GLN 63 N -1.60 1.78 -3.84 0.54 6.02 -0.56 -5.03 117.38 114.68 3dku n GLN 63 Ca 0.15 0.01 -0.12 0.00 -0.01 0.00 0.00 57.00 57.03 3dku n GLN 63 Cb 0.47 -1.10 -0.10 0.00 1.02 0.00 0.00 30.24 30.54 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 -2.09 -0.03 -0.29 1.08 3.76 -1.04 -4.80 115.29 111.87 3dku s HIS 64 Ca -0.04 0.00 -0.21 0.00 -0.15 0.00 0.00 55.06 54.66 3dku s HIS 64 Cb 0.01 -0.01 -0.01 0.00 1.11 0.00 0.00 32.58 33.69 3dku s HIS 64 CO 0.13 -0.29 0.66 0.12 -0.85 0.00 0.00 174.74 174.50 3dku s PHE 65 N -1.25 3.23 -0.04 1.40 5.36 -0.68 -0.64 117.98 125.36 3dku s PHE 65 Ca -0.13 0.67 -0.25 0.00 -0.96 0.00 0.00 56.93 56.26 3dku s PHE 65 Cb -0.07 -3.00 -0.20 0.00 -0.34 0.00 0.00 43.02 39.42 3dku s PHE 65 CO 0.02 -0.46 1.10 0.82 -1.46 0.00 0.00 175.22 175.25 3dku h ILE 66 N 5.52 1.28 0.00 3.12 2.04 -1.55 0.57 117.51 128.50 3dku h ILE 66 Ca -0.26 -1.28 0.00 0.00 1.00 0.00 0.00 64.86 64.32 3dku h ILE 66 Cb 1.11 2.10 0.00 0.00 -0.74 0.00 0.00 36.82 39.30 3dku h ILE 66 CO 0.81 0.31 0.00 -1.14 0.00 0.00 0.00 178.15 178.13 3dku n ARG 67 N -4.85 0.00 -4.30 2.37 0.63 -1.14 -4.55 116.66 104.82 3dku n ARG 67 Ca -0.09 0.00 -0.35 0.00 -0.92 0.00 0.00 57.85 56.50 3dku n ARG 67 Cb 0.29 0.00 -0.10 0.00 0.45 0.00 0.00 32.46 33.10 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 3.29 -0.14 -0.14 -2.45 -1.26 -1.03 119.30 115.56 3dku s MET 68 Ca 0.00 -0.41 -0.04 0.00 -1.25 0.00 0.00 55.69 54.00 3dku s MET 68 Cb 0.00 -2.90 -0.03 0.00 1.25 0.00 0.00 34.83 33.15 3dku s MET 68 CO 0.00 0.55 -0.01 -1.01 1.05 0.00 0.00 175.02 175.60 3dku s HIS 69 N -0.46 3.09 -0.26 4.11 3.76 -0.11 -4.96 115.29 120.46 3dku s HIS 69 Ca 0.08 -0.11 -0.09 0.00 -0.15 0.00 0.00 55.06 54.79 3dku s HIS 69 Cb -0.12 -1.93 -0.03 0.00 1.11 0.00 0.00 32.58 31.60 3dku s HIS 69 CO 0.02 0.12 0.11 -1.14 -0.85 0.00 0.00 174.74 173.00 3dku s GLN 70 N 0.05 3.74 0.19 1.40 0.74 -1.26 -0.20 119.66 124.32 3dku s GLN 70 Ca 0.01 -0.44 -0.09 0.00 0.05 0.00 0.00 55.36 54.89 3dku s GLN 70 Cb -0.13 -3.44 -0.01 0.00 1.10 0.00 0.00 33.01 30.53 3dku s GLN 70 CO 0.02 -0.20 0.32 1.67 -0.55 0.00 0.00 175.29 176.55 3dku s TRP 71 N 1.66 0.45 -0.22 1.67 1.48 -0.94 -5.02 118.94 118.02 3dku s TRP 71 Ca 0.07 -0.80 0.01 0.00 -1.06 0.00 0.00 56.10 54.31 3dku s TRP 71 Cb -0.15 -0.04 0.03 0.00 -1.16 0.00 0.00 33.47 32.15 3dku s TRP 71 CO 0.06 -0.78 -0.13 0.42 -4.06 0.00 0.00 176.95 172.46 3dku s ILE 72 N -4.00 2.37 0.80 0.66 1.01 -1.26 -1.11 121.20 119.67 3dku s ILE 72 Ca 0.20 -1.16 -0.11 0.00 0.00 0.00 0.00 60.65 59.59 3dku s ILE 72 Cb 0.03 -2.18 0.07 0.00 0.01 0.00 0.00 42.46 40.39 3dku s ILE 72 CO 0.03 0.27 1.09 0.00 0.00 0.00 0.00 174.94 176.33 3dku s ALA 73 N 1.25 2.09 0.24 9.38 0.00 0.89 -4.86 121.76 130.75 3dku s ALA 73 Ca -0.01 0.19 -0.06 0.00 0.00 0.00 0.00 51.96 52.08 3dku s ALA 73 Cb -0.16 -3.25 0.34 0.00 0.00 0.00 0.00 23.12 20.05 3dku s ALA 73 CO -0.08 -1.90 1.82 -1.35 0.00 0.00 0.00 175.76 174.25 3dku h PRO 74 N -1.22 0.79 0.00 0.00 0.11 -2.00 0.21 132.00 129.88 3dku h PRO 74 Ca -0.45 -0.05 0.00 0.00 0.11 0.00 0.00 66.00 65.61 3dku h PRO 74 Cb 1.24 -0.18 0.00 0.00 0.11 0.00 0.00 31.00 32.17 3dku h PRO 74 CO 0.52 0.52 0.00 -0.40 -0.21 0.00 0.00 178.00 178.43 3dku n ASP 75 N -4.72 0.00 0.00 -2.05 3.85 -1.26 -4.81 116.55 107.56 3dku n ASP 75 Ca 0.12 -0.12 0.00 0.00 -0.71 0.00 0.00 54.79 54.08 3dku n ASP 75 Cb 0.22 -0.13 0.00 0.00 -1.35 0.00 0.00 41.12 39.86 3dku n ASP 75 CO 0.00 0.00 0.00 1.17 -1.01 0.00 0.00 177.20 177.36 3dku n LYS 76 N -1.13 0.00 -1.68 0.11 3.00 0.73 -5.04 118.16 114.15 3dku n LYS 76 Ca 0.07 0.00 -0.45 0.00 -0.00 0.00 0.00 58.31 57.92 3dku n LYS 76 Cb 0.06 -0.81 -0.04 0.00 0.00 0.00 0.00 35.03 34.23 3dku n LYS 76 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 177.40 179.81 3dku n THR 77 N -2.00 0.03 -2.88 3.15 -1.04 -1.26 -4.56 114.28 105.73 3dku n THR 77 Ca 0.00 -0.00 -0.41 0.00 -2.04 0.00 0.00 64.05 61.59 3dku n THR 77 Cb 0.00 -1.62 -0.04 0.00 -1.82 0.00 0.00 70.33 66.85 3dku n THR 77 CO 0.00 0.00 0.00 -2.16 -0.64 0.00 0.00 175.07 172.27 3dku s PRO 78 N 1.08 4.32 -0.00 -2.82 0.04 -1.26 -0.08 135.00 136.28 3dku s PRO 78 Ca 0.79 1.05 0.08 0.00 0.04 0.00 0.00 61.00 62.95 3dku s PRO 78 Cb -0.65 -3.56 -0.02 0.00 0.04 0.00 0.00 34.50 30.31 3dku s PRO 78 CO 0.37 -0.30 -0.24 -0.06 0.04 0.00 0.00 177.00 176.82 3dku s PHE 79 N 2.04 2.10 -0.34 0.56 0.08 -0.27 -1.50 117.98 120.65 3dku s PHE 79 Ca 0.39 -0.40 -0.06 0.00 0.12 0.00 0.00 56.93 56.98 3dku s PHE 79 Cb -0.17 -1.33 0.04 0.00 -0.57 0.00 0.00 43.02 41.00 3dku s PHE 79 CO 0.13 0.00 0.11 -0.51 -0.10 0.00 0.00 175.22 174.86 3dku s LEU 80 N -0.73 4.36 -0.34 -0.37 1.02 0.38 -2.21 118.68 120.79 3dku s LEU 80 Ca 0.09 -1.17 -0.07 0.00 0.02 0.00 0.00 54.13 53.00 3dku s LEU 80 Cb -0.09 -1.87 0.04 0.00 0.02 0.00 0.00 46.19 44.29 3dku s LEU 80 CO -0.00 -0.34 0.12 -0.60 0.02 0.00 0.00 176.35 175.55 3dku s ARG 81 N 1.40 2.64 -0.16 1.70 3.52 0.72 -0.14 118.95 128.64 3dku s ARG 81 Ca -0.01 -1.17 -0.16 0.00 -0.13 0.00 0.00 55.73 54.26 3dku s ARG 81 Cb -0.20 -3.49 -0.04 0.00 -1.56 0.00 0.00 34.95 29.66 3dku s ARG 81 CO 0.03 -0.67 0.41 -0.06 -0.81 0.00 0.00 175.30 174.20 3dku s PHE 82 N 1.42 3.45 -0.06 5.12 0.40 0.10 -0.93 117.98 127.48 3dku s PHE 82 Ca -0.01 0.73 0.03 0.00 -0.60 0.00 0.00 56.93 57.07 3dku s PHE 82 Cb -0.19 -2.50 -0.03 0.00 0.51 0.00 0.00 43.02 40.81 3dku s PHE 82 CO 0.03 0.12 -0.13 -1.17 0.70 0.00 0.00 175.22 174.77 3dku s LEU 83 N 0.84 2.83 0.26 -0.37 2.96 -0.20 -1.39 118.68 123.61 3dku s LEU 83 Ca 0.21 -0.16 0.06 0.00 -0.22 0.00 0.00 54.13 54.02 3dku s LEU 83 Cb -0.14 -1.58 -0.05 0.00 0.50 0.00 0.00 46.19 44.91 3dku s LEU 83 CO 0.08 0.34 -0.05 -0.36 -1.32 0.00 0.00 176.35 175.04 3dku s PHE 84 N -0.71 1.81 -0.08 5.38 0.40 -0.69 -1.62 117.98 122.48 3dku s PHE 84 Ca 0.11 -0.74 0.04 0.00 -0.60 0.00 0.00 56.93 55.74 3dku s PHE 84 Cb -0.11 -1.02 -0.00 0.00 0.51 0.00 0.00 43.02 42.40 3dku s PHE 84 CO 0.01 0.20 -0.22 0.00 0.70 0.00 0.00 175.22 175.91 3dku s ALA 85 N -3.12 1.95 -0.03 5.36 0.00 0.19 -0.99 121.76 125.13 3dku s ALA 85 Ca 0.28 -0.87 -0.01 0.00 0.00 0.00 0.00 51.96 51.36 3dku s ALA 85 Cb 0.04 -0.70 0.03 0.00 0.00 0.00 0.00 23.12 22.48 3dku s ALA 85 CO 0.10 0.29 0.05 0.42 0.00 0.00 0.00 175.76 176.62 3dku s ILE 86 N 0.23 -0.08 -0.10 0.00 1.01 -0.55 -1.50 121.20 120.21 3dku s ILE 86 Ca -0.13 0.30 0.00 0.00 0.00 0.00 0.00 60.65 60.83 3dku s ILE 86 Cb -0.16 -0.11 -0.02 0.00 0.01 0.00 0.00 42.46 42.18 3dku s ILE 86 CO 0.06 0.13 -0.11 -1.61 0.00 0.00 0.00 174.94 173.41 3dku s GLU 87 N 1.53 3.09 0.12 2.79 2.02 -1.26 -0.10 118.70 126.90 3dku s GLU 87 Ca -0.03 -0.64 0.05 0.00 0.02 0.00 0.00 54.97 54.37 3dku s GLU 87 Cb -0.13 -2.60 -0.04 0.00 0.10 0.00 0.00 34.13 31.46 3dku s GLU 87 CO -0.03 0.41 0.04 -0.51 0.02 0.00 0.00 175.26 175.19 3dku s LEU 88 N -0.14 3.56 0.24 1.80 1.43 -0.05 -4.96 118.68 120.57 3dku s LEU 88 Ca 0.00 -0.19 -0.05 0.00 -1.03 0.00 0.00 54.13 52.87 3dku s LEU 88 Cb -0.13 -2.24 0.37 0.00 0.03 0.00 0.00 46.19 44.21 3dku s LEU 88 CO 0.03 0.13 1.82 -0.33 0.23 0.00 0.00 176.35 178.24 3dku h GLU 89 N 3.03 0.82 -3.86 1.70 4.39 -2.00 -3.40 114.58 115.27 3dku h GLU 89 Ca -0.47 -0.05 -0.11 0.00 0.34 0.00 0.00 59.36 59.06 3dku h GLU 89 Cb 1.18 -0.19 -0.16 0.00 -0.10 0.00 0.00 28.75 29.48 3dku h GLU 89 CO 0.61 0.54 -0.50 -0.65 -1.16 0.00 0.00 179.01 177.85 3dku s GLN 90 N -6.04 0.66 0.01 2.33 -0.21 -1.26 -4.39 119.66 110.76 3dku s GLN 90 Ca -0.12 -0.87 -0.30 0.00 0.02 0.00 0.00 55.36 54.08 3dku s GLN 90 Cb 0.19 0.26 -0.07 0.00 1.00 0.00 0.00 33.01 34.38 3dku s GLN 90 CO 0.78 -0.17 1.67 0.42 -2.12 0.00 0.00 175.29 175.87 3dku s ILE 91 N -3.11 3.29 0.26 1.08 1.01 -1.26 -4.95 121.20 117.52 3dku s ILE 91 Ca -0.01 0.56 0.07 0.00 0.00 0.00 0.00 60.65 61.28 3dku s ILE 91 Cb 0.02 -3.36 -0.04 0.00 0.01 0.00 0.00 42.46 39.09 3dku s ILE 91 CO -0.07 -0.03 0.17 0.00 0.00 0.00 0.00 174.94 175.02 3dku s PRO 93 N -3.83 1.37 0.01 0.00 0.02 -1.26 -5.02 135.00 126.29 3dku s PRO 93 Ca 0.33 1.48 -0.13 0.00 0.02 0.00 0.00 61.00 62.71 3dku s PRO 93 Cb -0.07 -1.77 0.02 0.00 0.02 0.00 0.00 34.50 32.69 3dku s PRO 93 CO 0.24 -2.36 0.27 -0.08 -0.33 0.00 0.00 177.00 174.75 3dku s THR 94 N -2.66 0.07 -0.30 0.99 -1.32 -1.26 -4.83 115.64 106.34 3dku s THR 94 Ca 0.66 -0.59 -0.17 0.00 -1.21 0.00 0.00 61.69 60.38 3dku s THR 94 Cb -0.22 -0.69 0.19 0.00 -1.51 0.00 0.00 72.50 70.27 3dku s THR 94 CO 0.57 -0.33 1.17 -1.58 -2.21 0.00 0.00 174.62 172.24 3dku s GLN 95 N -1.72 0.15 0.55 7.08 -0.44 0.17 -5.00 119.66 120.44 3dku s GLN 95 Ca -0.11 0.29 -0.17 0.00 -2.50 0.00 0.00 55.36 52.86 3dku s GLN 95 Cb -0.04 0.08 -0.06 0.00 -1.64 0.00 0.00 33.01 31.35 3dku s GLN 95 CO 0.01 -0.04 1.04 -1.25 0.50 0.00 0.00 175.29 175.56 3dku s PRO 96 N 1.48 3.56 -0.35 1.67 0.04 -1.26 -1.72 135.00 138.41 3dku s PRO 96 Ca -0.06 1.22 0.06 0.00 0.04 0.00 0.00 61.00 62.26 3dku s PRO 96 Cb -0.03 -2.07 0.44 0.00 0.04 0.00 0.00 34.50 32.89 3dku s PRO 96 CO -0.13 -0.61 1.15 0.72 0.04 0.00 0.00 177.00 178.17 3dku n HIS 97 N -1.63 3.01 -3.30 0.56 8.25 -0.05 -4.89 115.22 117.17 3dku n HIS 97 Ca 0.09 -2.60 -0.06 0.00 -0.26 0.00 0.00 57.72 54.89 3dku n HIS 97 Cb 0.53 -0.23 -0.06 0.00 1.12 0.00 0.00 29.99 31.35 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 -3.57 -0.13 0.44 0.41 3.68 -1.18 -4.88 116.67 111.44 3dku s ASP 98 Ca 0.49 0.33 0.27 0.00 2.13 0.00 0.00 52.55 55.77 3dku s ASP 98 Cb 0.41 1.36 1.32 0.00 -1.45 0.00 0.00 42.92 44.56 3dku s ASP 98 CO -0.06 -0.29 1.71 0.28 0.13 0.00 0.00 175.17 176.94 3dku h SER 99 N 8.14 0.28 0.99 -0.34 0.02 -1.94 0.03 113.55 120.73 3dku h SER 99 Ca -0.19 0.09 0.00 0.00 -0.84 0.00 0.00 61.79 60.85 3dku h SER 99 Cb 1.15 0.06 0.00 0.00 0.14 0.00 0.00 62.40 63.75 3dku h SER 99 CO 0.27 -0.04 0.00 0.44 -1.14 0.00 0.00 176.83 176.36 3dku h ASP 100 N 0.20 0.00 -3.35 3.07 5.19 -1.97 -3.41 116.42 116.15 3dku h ASP 100 Ca 0.70 0.00 -0.57 0.00 -0.62 0.00 0.00 57.03 56.54 3dku h ASP 100 Cb 2.14 0.00 -0.06 0.00 0.18 0.00 0.00 39.33 41.59 3dku h ASP 100 CO -0.29 0.00 0.21 -0.63 -3.12 0.00 0.00 179.24 175.41 3dku s ILE 101 N -3.59 4.98 0.02 0.35 -1.09 -0.01 -4.09 121.20 117.76 3dku s ILE 101 Ca 0.02 1.50 0.10 0.00 -2.23 0.00 0.00 60.65 60.05 3dku s ILE 101 Cb 0.09 -4.07 -0.15 0.00 -1.58 0.00 0.00 42.46 36.74 3dku s ILE 101 CO 0.52 0.15 1.17 0.44 -1.23 0.00 0.00 174.94 175.98 3dku h ASP 102 N 7.07 0.00 0.00 3.58 3.32 -0.30 -3.47 116.42 126.62 3dku h ASP 102 Ca -0.35 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.70 3dku h ASP 102 Cb 1.17 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.72 3dku h ASP 102 CO 0.79 0.87 0.00 0.00 -1.72 0.00 0.00 179.24 179.17 3dku s ARG 105 N -1.78 0.73 -0.17 0.00 1.70 -0.87 -5.02 118.95 113.54 3dku s ARG 105 Ca 0.04 -0.27 -0.17 0.00 -0.47 0.00 0.00 55.73 54.86 3dku s ARG 105 Cb -0.10 0.32 -0.04 0.00 -0.57 0.00 0.00 34.95 34.56 3dku s ARG 105 CO 0.03 -0.21 0.43 -1.58 -1.08 0.00 0.00 175.30 172.89 3dku s TRP 106 N -1.71 3.43 0.05 5.89 0.52 -1.26 -1.82 118.94 124.04 3dku s TRP 106 Ca -0.11 0.72 -0.09 0.00 0.02 0.00 0.00 56.10 56.64 3dku s TRP 106 Cb -0.04 -2.53 0.00 0.00 -1.15 0.00 0.00 33.47 29.75 3dku s TRP 106 CO 0.02 0.06 0.19 0.54 0.02 0.00 0.00 176.95 177.79 3dku s VAL 107 N 1.05 0.12 0.52 4.03 0.11 0.20 -4.86 120.40 121.56 3dku s VAL 107 Ca 0.22 -0.96 -0.09 0.00 -2.93 0.00 0.00 61.98 58.21 3dku s VAL 107 Cb -0.15 -1.01 -0.05 0.00 -1.53 0.00 0.00 36.38 33.64 3dku s VAL 107 CO 0.08 -0.53 0.88 -0.94 -3.33 0.00 0.00 175.10 171.26 3dku s SER 108 N -2.27 6.33 0.15 3.54 1.04 -1.26 0.77 113.70 122.00 3dku s SER 108 Ca -0.03 1.19 -0.27 0.00 0.48 0.00 0.00 55.95 57.32 3dku s SER 108 Cb 0.00 -2.36 -0.00 0.00 0.10 0.00 0.00 66.02 63.76 3dku s SER 108 CO -0.06 -0.64 1.58 0.00 0.98 0.00 0.00 173.24 175.10 3dku h ALA 109 N 0.30 -0.43 -0.39 5.32 0.00 -1.96 -1.39 119.26 120.70 3dku h ALA 109 Ca -0.46 0.06 0.09 0.00 0.00 0.00 0.00 54.91 54.60 3dku h ALA 109 Cb 1.19 0.87 -0.02 0.00 0.00 0.00 0.00 17.79 19.84 3dku h ALA 109 CO 0.62 -0.86 0.27 1.05 0.00 0.00 0.00 179.25 180.33 3dku h GLU 110 N -0.34 0.13 -0.25 0.00 9.09 -1.97 -0.35 114.58 120.89 3dku h GLU 110 Ca 0.13 -0.01 -0.15 0.00 0.05 0.00 0.00 59.36 59.39 3dku h GLU 110 Cb 0.58 -0.03 -0.01 0.00 -1.65 0.00 0.00 28.75 27.65 3dku h GLU 110 CO -0.56 0.09 -0.46 1.49 0.05 0.00 0.00 179.01 179.63 3dku h GLU 111 N 0.14 0.64 0.35 1.06 4.81 -1.63 0.19 114.58 120.13 3dku h GLU 111 Ca 0.18 -0.35 -0.02 0.00 -0.13 0.00 0.00 59.36 59.04 3dku h GLU 111 Cb 0.55 0.02 0.00 0.00 0.63 0.00 0.00 28.75 29.96 3dku h GLU 111 CO -0.02 0.96 -0.17 0.82 -0.73 0.00 0.00 179.01 179.87 3dku h ILE 112 N 0.51 0.30 -1.06 2.32 2.04 -0.78 -2.32 117.51 118.52 3dku h ILE 112 Ca 0.03 -0.72 0.28 0.00 1.00 0.00 0.00 64.86 65.45 3dku h ILE 112 Cb 0.99 0.48 -0.09 0.00 -0.74 0.00 0.00 36.82 37.47 3dku h ILE 112 CO 0.09 0.07 0.69 -0.07 0.00 0.00 0.00 178.15 178.94 3dku h LEU 113 N -1.04 0.36 -0.06 1.44 4.07 -1.07 -1.15 115.31 117.87 3dku h LEU 113 Ca -0.05 0.07 0.00 0.00 0.08 0.00 0.00 57.88 57.98 3dku h LEU 113 Cb 0.48 0.01 0.00 0.00 1.08 0.00 0.00 40.66 42.23 3dku h LEU 113 CO 0.08 0.07 -0.48 0.00 -1.08 0.00 0.00 178.44 177.03 3dku n GLN 114 N -4.55 0.10 -1.41 1.13 10.64 0.64 -4.98 117.38 118.95 3dku n GLN 114 Ca 0.25 -0.06 -0.31 0.00 -1.83 0.00 0.00 57.00 55.06 3dku n GLN 114 Cb 0.94 -1.50 0.08 0.00 -0.86 0.00 0.00 30.24 28.90 3dku n GLN 114 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.06 175.23 3dku s ALA 115 N -2.94 2.38 -0.27 2.61 0.00 -0.44 -4.99 121.76 118.11 3dku s ALA 115 Ca 0.13 0.12 0.12 0.00 0.00 0.00 0.00 51.96 52.32 3dku s ALA 115 Cb 0.18 -3.21 0.47 0.00 0.00 0.00 0.00 23.12 20.55 3dku s ALA 115 CO 0.68 -1.58 1.17 -1.13 0.00 0.00 0.00 175.76 174.90 3dku n SER 116 N -3.38 3.79 -1.87 0.00 3.41 -1.26 -4.74 113.62 109.56 3dku n SER 116 Ca 0.08 -3.32 -0.01 0.00 -0.26 0.00 0.00 58.87 55.36 3dku n SER 116 Cb 0.54 -0.39 0.02 0.00 -0.26 0.00 0.00 64.21 64.12 3dku n SER 116 CO 0.00 0.00 0.00 -0.46 -0.16 0.00 0.00 175.04 174.42 3dku n ASN 117 N -0.68 0.16 -4.80 4.04 2.04 -1.26 -5.11 115.26 109.65 3dku n ASN 117 Ca 0.32 -2.04 -0.37 0.00 -0.44 0.00 0.00 54.58 52.05 3dku n ASN 117 Cb 0.91 -0.01 -0.06 0.00 -2.53 0.00 0.00 39.78 38.10 3dku n ASN 117 CO 0.00 0.00 0.00 -0.76 -0.44 0.00 0.00 177.26 176.06 3dku s LEU 118 N -1.58 4.38 0.27 -4.53 1.43 -1.26 -1.38 118.68 116.00 3dku s LEU 118 Ca 0.19 1.59 -0.02 0.00 -1.03 0.00 0.00 54.13 54.86 3dku s LEU 118 Cb 0.28 -3.69 0.60 0.00 0.03 0.00 0.00 46.19 43.41 3dku s LEU 118 CO -0.09 0.03 1.65 -0.09 0.23 0.00 0.00 176.35 178.07 3dku h ARG 119 N 3.47 0.18 -3.33 1.70 9.65 -0.92 -3.45 114.38 121.68 3dku h ARG 119 Ca -0.47 -0.01 -0.01 0.00 -1.10 0.00 0.00 59.98 58.39 3dku h ARG 119 Cb 1.19 -0.04 -0.08 0.00 -1.39 0.00 0.00 29.97 29.65 3dku h ARG 119 CO 0.65 0.12 0.04 -1.54 2.80 0.00 0.00 179.97 182.04 3dku s SER 120 N -5.14 -0.21 0.00 -3.80 1.04 -1.26 -5.00 113.70 99.33 3dku s SER 120 Ca -0.13 -0.66 0.18 0.00 0.48 0.00 0.00 55.95 55.83 3dku s SER 120 Cb 0.24 0.62 0.94 0.00 0.10 0.00 0.00 66.02 67.92 3dku s SER 120 CO 0.76 -1.16 1.55 -0.81 0.98 0.00 0.00 173.24 174.57 3dku n PRO 121 N -0.38 0.29 0.22 4.02 -0.04 -1.26 -2.56 135.00 135.28 3dku n PRO 121 Ca -0.06 0.10 0.08 0.00 -0.04 0.00 0.00 63.50 63.59 3dku n PRO 121 Cb 0.61 -1.50 0.50 0.00 -0.04 0.00 0.00 33.50 33.08 3dku n PRO 121 CO 0.00 0.00 0.00 -0.07 -0.04 0.00 0.00 175.50 175.39 3dku h LEU 122 N 0.00 0.00 0.43 1.53 3.38 -1.97 -2.26 115.31 116.42 3dku h LEU 122 Ca 0.00 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 57.96 3dku h LEU 122 Cb 0.16 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 40.89 3dku h LEU 122 CO 0.00 0.25 -0.39 0.58 0.09 0.00 0.00 178.44 178.98 3dku h VAL 123 N 0.00 0.00 -0.26 1.22 2.07 -1.86 0.30 116.25 117.72 3dku h VAL 123 Ca -0.00 0.00 0.06 0.00 0.82 0.00 0.00 66.70 67.58 3dku h VAL 123 Cb 0.62 0.00 -0.07 0.00 -1.52 0.00 0.00 31.29 30.32 3dku h VAL 123 CO 0.03 0.00 -0.17 0.00 0.02 0.00 0.00 177.57 177.45 3dku h ALA 124 N -1.16 0.01 0.00 1.67 0.00 -1.72 -2.34 119.26 115.73 3dku h ALA 124 Ca -0.06 0.10 -0.02 0.00 0.00 0.00 0.00 54.91 54.93 3dku h ALA 124 Cb 0.68 0.39 -0.00 0.00 0.00 0.00 0.00 17.79 18.86 3dku h ALA 124 CO -0.02 -0.58 -0.11 0.93 0.00 0.00 0.00 179.25 179.47 3dku h GLU 125 N -0.15 0.00 -0.64 0.00 4.39 -1.29 -1.32 114.58 115.57 3dku h GLU 125 Ca 0.14 0.00 -0.00 0.00 0.34 0.00 0.00 59.36 59.84 3dku h GLU 125 Cb 0.37 0.00 -0.03 0.00 -0.10 0.00 0.00 28.75 28.99 3dku h GLU 125 CO -0.36 0.11 0.38 0.77 -1.16 0.00 0.00 179.01 178.75 3dku h SER 126 N 0.00 0.77 -0.38 1.42 0.02 -0.37 -1.47 113.55 113.55 3dku h SER 126 Ca -0.00 -0.06 -0.01 0.00 -0.84 0.00 0.00 61.79 60.88 3dku h SER 126 Cb 0.25 -0.20 -0.02 0.00 0.14 0.00 0.00 62.40 62.58 3dku h SER 126 CO 0.01 0.61 0.21 0.40 -1.14 0.00 0.00 176.83 176.92 3dku h ILE 127 N 0.87 1.15 -0.55 3.27 5.03 -1.17 -1.65 117.51 124.46 3dku h ILE 127 Ca 0.23 -0.39 0.07 0.00 -0.12 0.00 0.00 64.86 64.65 3dku h ILE 127 Cb -0.02 0.71 -0.03 0.00 -3.03 0.00 0.00 36.82 34.45 3dku h ILE 127 CO -0.04 0.15 0.37 0.03 -0.68 0.00 0.00 178.15 177.98 3dku h ARG 128 N 0.49 0.44 0.00 2.37 3.08 -1.16 0.40 114.38 120.00 3dku h ARG 128 Ca 0.13 -0.03 -0.18 0.00 0.07 0.00 0.00 59.98 59.97 3dku h ARG 128 Cb 0.06 -0.10 -0.03 0.00 0.08 0.00 0.00 29.97 29.99 3dku h ARG 128 CO -0.02 0.29 -0.87 0.00 -1.07 0.00 0.00 179.97 178.30 3dku h TYR 130 N 0.00 0.67 -0.04 0.00 3.20 -0.23 -3.03 116.97 117.54 3dku h TYR 130 Ca -0.01 -0.11 -0.08 0.00 3.14 0.00 0.00 58.73 61.67 3dku h TYR 130 Cb 1.55 -0.18 -0.01 0.00 1.54 0.00 0.00 36.73 39.63 3dku h TYR 130 CO 0.00 0.71 -0.36 1.96 -1.64 0.00 0.00 178.16 178.83 3dku h GLN 131 N 0.44 0.08 0.00 1.82 4.20 -0.06 0.22 115.11 121.81 3dku h GLN 131 Ca 0.10 -0.03 0.00 0.00 0.06 0.00 0.00 58.65 58.78 3dku h GLN 131 Cb 0.43 -0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.20 3dku h GLN 131 CO 0.01 0.43 0.00 -1.13 -0.67 0.00 0.00 178.83 177.48 3dku n SER 132 N -4.10 0.37 -0.85 1.46 3.41 0.26 -4.82 113.62 109.37 3dku n SER 132 Ca -0.02 0.62 -0.11 0.00 -0.26 0.00 0.00 58.87 59.10 3dku n SER 132 Cb 0.41 -0.69 -0.05 0.00 -0.26 0.00 0.00 64.21 63.63 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 -0.47 1.14 3.70 5.00 0.00 0.07 -4.97 105.19 109.65 3dku n GLY 133 Ca 0.01 -0.17 -0.42 0.00 0.00 0.00 0.00 46.02 45.45 3dku n GLY 133 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 3dku s GLN 134 N -2.79 4.15 -0.20 1.61 0.74 -1.20 -4.99 119.66 116.99 3dku s GLN 134 Ca 0.00 2.53 -0.08 0.00 0.05 0.00 0.00 55.36 57.85 3dku s GLN 134 Cb 0.00 -3.46 0.08 0.00 1.10 0.00 0.00 33.01 30.73 3dku s GLN 134 CO 0.00 -0.78 0.44 1.03 -0.55 0.00 0.00 175.29 175.43 3dku s ARG 135 N 2.29 0.37 0.24 1.67 1.81 -1.26 -4.56 118.95 119.51 3dku s ARG 135 Ca 0.77 0.99 0.02 0.00 -1.72 0.00 0.00 55.73 55.80 3dku s ARG 135 Cb -0.45 0.24 -0.05 0.00 -0.45 0.00 0.00 34.95 34.23 3dku s ARG 135 CO 0.34 -0.22 0.04 0.71 -0.68 0.00 0.00 175.30 175.50 3dku s TYR 136 N 2.20 1.53 -0.05 -0.53 2.02 0.20 -4.94 117.35 117.78 3dku s TYR 136 Ca -0.05 -1.04 -0.30 0.00 -0.37 0.00 0.00 57.07 55.32 3dku s TYR 136 Cb -0.11 -0.90 -0.04 0.00 -0.40 0.00 0.00 41.96 40.51 3dku s TYR 136 CO -0.13 -0.17 1.39 -2.14 -1.57 0.00 0.00 175.55 172.92 3dku s PRO 137 N -3.94 4.26 0.42 -1.71 0.02 -1.26 -1.68 135.00 131.11 3dku s PRO 137 Ca 0.32 1.90 0.34 0.00 0.02 0.00 0.00 61.00 63.58 3dku s PRO 137 Cb 0.07 -3.69 1.39 0.00 0.02 0.00 0.00 34.50 32.29 3dku s PRO 137 CO 0.10 -0.64 1.37 1.28 -0.33 0.00 0.00 177.00 178.78 3dku n LEU 138 N 5.95 0.12 -0.17 -5.54 4.77 -1.26 -0.67 117.00 120.20 3dku n LEU 138 Ca 0.14 1.10 0.15 0.00 -0.03 0.00 0.00 56.01 57.36 3dku n LEU 138 Cb 0.44 -0.54 0.76 0.00 -2.33 0.00 0.00 43.42 41.75 3dku n LEU 138 CO 0.58 -1.16 0.99 -0.62 -1.33 0.00 0.00 177.39 175.85 3dku n GLU 139 N -4.19 1.13 0.04 3.23 -0.58 -1.26 -2.29 120.64 116.72 3dku n GLU 139 Ca 0.37 -0.33 0.11 0.00 -0.42 0.00 0.00 57.16 56.89 3dku n GLU 139 Cb 1.52 -1.49 0.46 0.00 -0.57 0.00 0.00 31.44 31.35 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 -0.64 0.07 -0.61 3.49 0.00 0.15 -2.81 117.12 116.77 3dku n MET 140 Ca 0.21 0.19 0.05 0.00 0.00 0.00 0.00 57.70 58.15 3dku n MET 140 Cb 0.22 -1.61 0.10 0.00 0.00 0.00 0.00 33.22 31.93 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 -1.74 1.18 -2.20 3.17 -5.35 -0.97 -5.10 119.36 108.34 3dku n ILE 141 Ca 0.05 -1.79 -0.26 0.00 -0.27 0.00 0.00 62.75 60.47 3dku n ILE 141 Cb 0.28 0.18 0.06 0.00 -1.74 0.00 0.00 39.64 38.42 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 -2.39 1.67 0.94 3.28 0.00 -1.12 -4.82 107.32 104.88 3dku s GLY 142 Ca 0.27 -0.86 -0.13 0.00 0.00 0.00 0.00 44.72 44.01 3dku s GLY 142 CO -0.05 -0.47 1.14 0.51 0.00 0.00 0.00 173.10 174.24 3dku s ASP 143 N -4.48 3.20 -0.20 1.64 -4.77 -1.26 -5.06 116.67 105.73 3dku s ASP 143 Ca 0.59 0.93 -0.09 0.00 -3.30 0.00 0.00 52.55 50.68 3dku s ASP 143 Cb -0.11 -1.46 0.08 0.00 -1.09 0.00 0.00 42.92 40.34 3dku s ASP 143 CO 0.45 -2.74 0.45 0.12 0.70 0.00 0.00 175.17 174.15 3dku s PHE 144 N -3.26 -0.75 -0.71 2.11 5.36 -1.26 -4.94 117.98 114.53 3dku s PHE 144 Ca 0.65 1.50 -0.12 0.00 -0.96 0.00 0.00 56.93 57.99 3dku s PHE 144 Cb -0.14 0.34 0.02 0.00 -0.34 0.00 0.00 43.02 42.89 3dku s PHE 144 CO 0.54 -0.43 0.62 0.09 -1.46 0.00 0.00 175.22 174.58 3dku n ASN 145 N 4.79 -5.09 0.17 6.13 3.02 -1.26 -4.89 115.26 118.12 3dku n ASN 145 Ca -0.16 -0.70 -0.07 0.00 -0.03 0.00 0.00 54.58 53.61 3dku n ASN 145 Cb 0.53 -1.71 -0.03 0.00 -0.61 0.00 0.00 39.78 37.96 3dku n ASN 145 CO 0.00 0.00 0.00 -0.25 -2.62 0.00 0.00 177.26 174.39 3dku h TRP 146 N 0.48 -0.44 -3.11 3.10 -0.00 -2.04 -3.49 115.95 110.46 3dku h TRP 146 Ca -0.61 -0.01 -0.62 0.00 -0.00 0.00 0.00 58.89 57.65 3dku h TRP 146 Cb 1.40 0.14 -0.41 0.00 -0.00 0.00 0.00 29.16 30.29 3dku h TRP 146 CO 0.16 -0.27 -0.65 -1.25 -0.00 0.00 0.00 178.44 176.43 3dku s PRO 147 N -3.18 2.00 0.00 2.65 0.04 -1.26 -5.15 135.00 130.10 3dku s PRO 147 Ca -0.07 -2.81 0.00 0.00 0.04 0.00 0.00 61.00 58.16 3dku s PRO 147 Cb 0.01 -3.06 0.00 0.00 0.04 0.00 0.00 34.50 31.49 3dku s PRO 147 CO 0.21 -1.22 0.33 1.19 0.04 0.00 0.00 177.00 177.55