==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-OCT-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 28-AUG-12 4GTB . COMPND 2 MOLECULE: THYMIDYLATE SYNTHASE THYX; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMOTOGA MARITIMA; . AUTHOR I.I.MATHEWS,S.A.LESLEY,A.KOHEN . 211 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12334.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 151 71.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 31 14.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 8 3.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 23 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 82 38.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 1 0 0 1 0 1 1 1 0 0 1 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 1 0 0 2 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 1 A M 0 0 84 0, 0.0 12,-2.7 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 118.5 -40.6 -3.8 5.9 2 2 A K E -A 12 0A 113 10,-0.2 2,-0.4 8,-0.0 10,-0.2 -0.997 360.0-169.5-129.5 139.0 -38.6 -6.6 7.6 3 3 A I E -A 11 0A 21 8,-3.0 8,-2.0 -2,-0.4 2,-0.3 -0.993 19.9-130.5-133.2 124.9 -35.4 -6.1 9.5 4 4 A D E -A 10 0A 130 -2,-0.4 2,-0.4 6,-0.2 6,-0.3 -0.604 27.0-169.8 -72.7 139.7 -33.0 -8.9 10.8 5 5 A I E > -A 9 0A 9 4,-1.5 4,-1.8 -2,-0.3 3,-0.2 -0.986 48.9 -19.7-134.1 139.8 -32.0 -8.5 14.4 6 6 A L T 4 S- 0 0 40 -2,-0.4 89,-0.0 1,-0.2 58,-0.0 -0.287 110.8 -45.7 58.7-150.4 -29.3 -10.4 16.4 7 7 A D T 4 S+ 0 0 71 1,-0.1 -1,-0.2 89,-0.0 88,-0.1 0.832 136.3 1.9 -83.8 -37.8 -28.2 -13.7 14.9 8 8 A K T 4 S+ 0 0 75 -3,-0.2 -2,-0.2 55,-0.1 -1,-0.1 0.280 105.6 105.3-132.6 2.1 -31.7 -15.2 14.1 9 9 A G E < -A 5 0A 3 -4,-1.8 -4,-1.5 53,-0.0 2,-0.3 -0.239 39.7-177.6 -84.8 173.4 -34.3 -12.5 15.0 10 10 A F E -AB 4 63A 23 53,-1.7 53,-2.5 -6,-0.3 2,-0.4 -0.980 22.9-147.2-159.9 163.8 -36.4 -10.1 13.1 11 11 A V E +AB 3 62A 0 -8,-2.0 -8,-3.0 -2,-0.3 2,-0.4 -0.991 24.4 179.5-128.4 129.6 -39.0 -7.4 13.2 12 12 A E E -AB 2 61A 68 49,-2.3 49,-2.6 -2,-0.4 2,-0.6 -0.999 27.9-129.4-131.3 134.1 -41.5 -7.2 10.4 13 13 A L E + B 0 60A 23 -12,-2.7 47,-0.3 -2,-0.4 3,-0.1 -0.765 26.1 177.1 -79.9 122.1 -44.4 -4.7 9.9 14 14 A V E - 0 0 65 45,-2.9 2,-0.3 -2,-0.6 46,-0.2 0.810 62.3 -19.0 -90.1 -41.1 -47.6 -6.7 9.3 15 15 A D E - B 0 59A 104 44,-1.7 44,-2.8 2,-0.0 -1,-0.4 -0.984 54.0-159.2-162.5 164.6 -50.1 -3.9 9.1 16 16 A V E - B 0 58A 45 -2,-0.3 2,-0.5 42,-0.2 42,-0.2 -0.983 7.5-151.2-151.7 144.8 -50.6 -0.2 10.0 17 17 A M E - B 0 57A 116 40,-3.0 40,-2.1 -2,-0.3 2,-0.0 -0.991 61.5 -13.3-117.6 122.5 -53.6 2.0 10.4 18 18 A G - 0 0 30 -2,-0.5 2,-0.2 38,-0.2 38,-0.1 -0.202 58.9-134.3 90.6-178.3 -53.4 5.7 9.7 19 19 A N >> - 0 0 71 36,-0.1 3,-1.4 175,-0.0 4,-0.9 -0.820 51.4 -55.5-158.7-167.9 -50.5 8.1 9.2 20 20 A D H >> S+ 0 0 10 173,-0.4 4,-1.4 1,-0.3 3,-0.5 0.849 131.8 56.2 -54.1 -39.7 -49.4 11.5 10.3 21 21 A L H 3> S+ 0 0 54 1,-0.2 4,-2.8 2,-0.2 -1,-0.3 0.746 93.3 68.4 -70.8 -20.6 -52.7 13.0 9.1 22 22 A S H <> S+ 0 0 22 -3,-1.4 4,-2.1 2,-0.2 -1,-0.2 0.882 103.8 45.7 -60.4 -38.8 -54.7 10.6 11.3 23 23 A A H S+ 0 0 146 -4,-2.8 5,-2.3 2,-0.2 4,-1.4 0.837 113.6 49.1 -66.2 -49.6 -57.6 14.9 11.9 26 26 A A H <5S+ 0 0 32 -4,-2.1 3,-0.4 2,-0.2 -2,-0.2 0.930 113.5 49.3 -57.8 -47.5 -58.3 13.1 15.2 27 27 A A H <5S+ 0 0 39 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.880 118.9 37.5 -57.9 -42.1 -56.9 16.3 17.0 28 28 A R H <5S- 0 0 115 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.643 101.8-131.1 -81.1 -16.8 -59.1 18.6 14.8 29 29 A V T <5 - 0 0 123 -4,-1.4 2,-0.2 -3,-0.4 -3,-0.2 0.960 43.7-159.0 56.5 52.3 -62.2 16.2 14.8 30 30 A S < 0 0 60 -5,-2.3 -1,-0.2 1,-0.2 -5,-0.0 -0.408 360.0 360.0 -75.1 131.3 -62.1 16.8 11.1 31 31 A F 0 0 260 -2,-0.2 -1,-0.2 -3,-0.1 -2,-0.0 0.507 360.0 360.0 -74.3 360.0 -64.9 16.3 8.7 32 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 33 37 A D > 0 0 108 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 165.6 -52.3 22.6 4.1 34 38 A E H > + 0 0 132 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.800 360.0 57.1 -60.8 -34.9 -49.2 20.5 4.7 35 39 A E H > S+ 0 0 157 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.958 113.9 39.5 -58.5 -49.6 -47.3 23.4 6.2 36 40 A R H > S+ 0 0 170 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.866 113.0 54.3 -72.5 -32.2 -50.0 23.8 8.8 37 41 A D H X S+ 0 0 23 -4,-2.6 4,-2.0 2,-0.2 -1,-0.2 0.925 111.5 45.4 -68.1 -43.7 -50.5 20.1 9.4 38 42 A R H X S+ 0 0 98 -4,-2.2 4,-2.4 2,-0.2 5,-0.2 0.924 110.9 53.6 -62.5 -42.8 -46.8 19.6 10.1 39 43 A H H X S+ 0 0 113 -4,-2.0 4,-2.4 -5,-0.2 -2,-0.2 0.911 107.7 51.5 -59.4 -38.8 -46.9 22.7 12.4 40 44 A L H X S+ 0 0 34 -4,-2.3 4,-3.0 2,-0.2 5,-0.2 0.917 107.8 51.7 -63.2 -45.8 -49.8 21.1 14.3 41 45 A I H X S+ 0 0 0 -4,-2.0 4,-2.1 2,-0.2 -2,-0.2 0.944 111.4 46.4 -55.9 -47.2 -47.9 17.9 14.8 42 46 A E H X S+ 0 0 55 -4,-2.4 4,-3.0 1,-0.2 5,-0.2 0.912 112.0 53.3 -61.9 -39.3 -44.9 19.8 16.2 43 47 A Y H X S+ 0 0 97 -4,-2.4 4,-2.2 -5,-0.2 6,-0.3 0.951 109.3 46.8 -60.6 -50.3 -47.2 21.8 18.4 44 48 A L H X>S+ 0 0 10 -4,-3.0 5,-2.3 1,-0.2 4,-0.7 0.908 115.8 46.0 -59.2 -42.4 -48.9 18.7 19.9 45 49 A M H ><5S+ 0 0 10 -4,-2.1 3,-0.7 -5,-0.2 -2,-0.2 0.928 111.9 48.7 -70.5 -44.8 -45.5 17.0 20.5 46 50 A K H 3<5S+ 0 0 121 -4,-3.0 -2,-0.2 1,-0.2 -1,-0.2 0.865 117.5 43.5 -67.4 -27.6 -43.8 20.1 22.0 47 51 A H H 3<5S- 0 0 96 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.414 113.3-110.7-100.6 2.0 -46.8 20.7 24.4 48 52 A G T <<5 + 0 0 42 -3,-0.7 2,-1.5 -4,-0.7 -3,-0.2 0.685 64.9 146.6 83.2 19.8 -47.4 17.1 25.5 49 53 A H < + 0 0 77 -5,-2.3 -1,-0.2 -6,-0.3 4,-0.2 -0.643 15.9 153.7 -87.9 83.8 -50.8 16.7 23.7 50 54 A E > + 0 0 84 -2,-1.5 3,-1.3 1,-0.2 4,-0.3 0.613 41.8 84.8 -92.6 -21.4 -50.2 13.0 23.0 51 55 A T G > S+ 0 0 83 1,-0.2 3,-2.1 2,-0.2 4,-0.3 0.850 80.9 66.3 -56.6 -31.9 -53.7 11.5 22.7 52 56 A P G > S+ 0 0 11 0, 0.0 3,-1.3 0, 0.0 -1,-0.2 0.832 94.7 60.3 -60.1 -26.2 -54.0 12.4 19.0 53 57 A F G X S+ 0 0 0 -3,-1.3 3,-1.3 1,-0.3 107,-0.9 0.609 84.1 78.3 -78.0 -8.7 -51.2 9.9 18.2 54 58 A E G < S+ 0 0 75 -3,-2.1 -1,-0.3 -4,-0.3 -3,-0.1 0.640 80.4 69.9 -68.5 -15.9 -53.2 7.0 19.7 55 59 A H G < S+ 0 0 104 -3,-1.3 2,-0.5 -4,-0.3 -1,-0.2 0.324 83.9 79.6 -85.9 3.1 -55.2 7.0 16.4 56 60 A I < - 0 0 0 -3,-1.3 104,-2.3 -38,-0.1 2,-0.4 -0.976 67.2-176.5-108.0 124.9 -52.1 5.6 14.5 57 61 A V E -BC 17 159A 34 -40,-2.1 -40,-3.0 -2,-0.5 2,-0.3 -0.964 10.9-167.0-132.3 139.9 -51.8 1.9 15.1 58 62 A F E -BC 16 158A 0 100,-2.5 100,-2.4 -2,-0.4 2,-0.4 -0.933 9.2-156.2-118.3 148.7 -49.1 -0.7 14.0 59 63 A T E -BC 15 157A 27 -44,-2.8 -45,-2.9 -2,-0.3 -44,-1.7 -0.997 19.0-175.4-121.8 126.7 -49.0 -4.5 14.0 60 64 A F E -BC 13 156A 0 96,-2.7 96,-2.4 -2,-0.4 2,-0.5 -0.836 22.2-145.1-112.4 151.6 -45.5 -6.1 14.1 61 65 A H E -BC 12 155A 27 -49,-2.6 -49,-2.3 -2,-0.3 2,-0.4 -0.992 29.0-171.4-112.9 122.2 -44.4 -9.8 13.9 62 66 A V E -BC 11 154A 0 92,-2.9 92,-2.4 -2,-0.5 2,-0.5 -0.959 21.3-164.7-123.2 132.5 -41.3 -10.2 16.1 63 67 A K E +BC 10 153A 26 -53,-2.5 -53,-1.7 -2,-0.4 90,-0.2 -0.989 35.8 143.7-114.7 116.6 -38.8 -13.1 16.5 64 68 A A E - C 0 152A 0 88,-1.9 88,-2.8 -2,-0.5 -2,-0.0 -0.986 52.5 -89.6-151.0 154.3 -36.8 -12.6 19.6 65 69 A P E >> - C 0 151A 0 0, 0.0 4,-2.4 0, 0.0 3,-0.9 -0.313 43.6-110.7 -65.0 153.8 -35.2 -14.5 22.5 66 70 A I H 3> S+ 0 0 50 84,-2.4 4,-2.9 1,-0.3 5,-0.2 0.881 116.3 57.3 -53.8 -43.2 -37.4 -15.1 25.6 67 71 A F H 3> S+ 0 0 28 81,-2.2 4,-1.0 1,-0.2 -1,-0.3 0.846 110.5 45.2 -62.7 -29.9 -35.3 -12.8 27.8 68 72 A V H <> S+ 0 0 0 -3,-0.9 4,-2.6 80,-0.3 3,-0.3 0.908 112.2 50.9 -72.5 -46.5 -36.0 -9.9 25.3 69 73 A A H X S+ 0 0 4 -4,-2.4 4,-2.9 1,-0.2 -2,-0.2 0.873 104.4 59.2 -60.9 -36.3 -39.7 -10.8 25.0 70 74 A R H < S+ 0 0 156 -4,-2.9 4,-0.3 -5,-0.2 -1,-0.2 0.898 110.4 41.7 -59.6 -41.3 -39.9 -10.8 28.9 71 75 A Q H >< S+ 0 0 47 -4,-1.0 3,-1.4 -3,-0.3 4,-0.2 0.929 115.3 50.3 -70.4 -46.5 -38.8 -7.2 28.9 72 76 A W H >< S+ 0 0 0 -4,-2.6 3,-1.9 1,-0.3 -2,-0.2 0.897 102.5 59.6 -59.6 -41.9 -41.0 -6.2 25.9 73 77 A F T 3< S+ 0 0 60 -4,-2.9 -1,-0.3 1,-0.3 -2,-0.2 0.535 84.1 80.8 -74.7 -3.6 -44.2 -7.7 27.3 74 78 A R T < + 0 0 185 -3,-1.4 2,-1.2 -4,-0.3 -1,-0.3 0.668 68.9 94.6 -67.3 -17.6 -43.9 -5.4 30.3 75 79 A H < + 0 0 13 -3,-1.9 -1,-0.1 -4,-0.2 87,-0.0 -0.688 57.0 179.3 -77.3 95.4 -45.4 -2.8 28.0 76 80 A R + 0 0 218 -2,-1.2 2,-1.8 1,-0.2 -1,-0.2 0.644 61.4 79.1 -76.7 -27.2 -49.0 -3.3 29.0 77 81 A I S S+ 0 0 119 -3,-0.1 82,-0.3 85,-0.1 2,-0.3 -0.569 91.9 60.3 -87.9 73.8 -50.7 -0.7 26.7 78 82 A A S S- 0 0 25 -2,-1.8 2,-0.4 80,-0.1 80,-0.2 -0.951 82.8-103.8 179.9 173.8 -50.5 -2.9 23.7 79 83 A S E -D 157 0A 73 78,-2.4 78,-2.2 -2,-0.3 2,-0.3 -0.966 31.5-173.3-127.4 139.3 -51.7 -6.3 22.5 80 84 A Y E -D 156 0A 48 -2,-0.4 2,-0.3 76,-0.2 76,-0.2 -0.971 16.9-179.9-133.3 142.7 -49.7 -9.6 22.2 81 85 A N E -D 155 0A 133 74,-1.7 74,-2.6 -2,-0.3 2,-0.3 -0.930 22.3-175.3-140.3 126.1 -50.1 -13.1 20.8 82 86 A E E -D 154 0A 83 -2,-0.3 72,-0.2 72,-0.2 -2,-0.0 -0.871 32.5 -95.0-124.7 148.4 -47.1 -15.4 21.3 83 87 A L - 0 0 75 70,-2.3 2,-0.5 -2,-0.3 70,-0.1 -0.347 46.6-131.4 -54.9 138.8 -46.1 -18.9 20.3 84 88 A S > - 0 0 33 1,-0.1 4,-1.3 68,-0.1 -1,-0.1 -0.871 20.6-162.7-108.4 130.2 -46.9 -21.4 23.1 85 89 A G T 4 S+ 0 0 7 -2,-0.5 58,-0.2 2,-0.2 5,-0.1 0.491 97.6 56.7 -80.5 -6.9 -44.6 -24.1 24.6 86 90 A R T 4 S+ 0 0 121 54,-0.1 54,-0.4 3,-0.1 -1,-0.2 0.818 115.4 35.7 -81.2 -40.2 -47.7 -25.8 26.0 87 91 A Y T 4 S+ 0 0 183 52,-0.1 2,-0.3 53,-0.1 -2,-0.2 0.608 120.0 32.7 -97.0 -14.7 -49.3 -26.1 22.6 88 92 A S S < S- 0 0 40 -4,-1.3 2,-0.4 51,-0.0 -1,-0.1 -0.961 80.2-102.4-139.3 158.1 -46.3 -26.8 20.2 89 93 A K - 0 0 83 -2,-0.3 2,-0.3 1,-0.0 -3,-0.1 -0.672 48.3-126.6 -71.9 128.3 -42.9 -28.4 20.1 90 94 A L - 0 0 25 -2,-0.4 2,-0.1 -5,-0.1 62,-0.1 -0.614 21.9-115.8 -85.4 139.7 -40.4 -25.5 20.3 91 95 A S - 0 0 81 -2,-0.3 2,-1.6 60,-0.2 60,-0.2 -0.452 23.3-108.6 -77.7 148.9 -37.7 -25.2 17.6 92 96 A Y S S+ 0 0 107 -2,-0.1 2,-0.3 58,-0.1 -1,-0.1 -0.639 71.7 128.6 -77.0 88.1 -34.0 -25.5 18.2 93 97 A E + 0 0 65 -2,-1.6 58,-3.0 58,-0.1 2,-0.3 -0.866 29.1 171.5-148.6 118.2 -33.1 -21.8 17.8 94 98 A F B -E 150 0B 4 -2,-0.3 2,-0.7 56,-0.3 56,-0.2 -0.946 36.3-114.8-130.8 144.5 -31.1 -19.9 20.4 95 99 A Y - 0 0 10 54,-2.6 54,-0.0 -2,-0.3 -89,-0.0 -0.710 30.8-172.0 -75.6 115.8 -29.5 -16.5 20.6 96 100 A I - 0 0 30 -2,-0.7 19,-0.1 23,-0.0 -89,-0.0 -0.954 24.7-125.2-110.6 114.6 -25.8 -16.9 20.8 97 101 A P - 0 0 24 0, 0.0 21,-0.1 0, 0.0 5,-0.0 -0.258 22.7-117.0 -56.9 145.6 -24.0 -13.6 21.5 98 102 A S > - 0 0 51 1,-0.1 3,-1.6 17,-0.0 4,-0.3 -0.374 27.8-110.5 -72.7 157.6 -21.4 -12.5 19.0 99 103 A P G > S+ 0 0 53 0, 0.0 3,-1.2 0, 0.0 -1,-0.1 0.824 118.8 65.0 -60.5 -25.9 -17.8 -12.2 20.5 100 104 A E G > S+ 0 0 119 1,-0.2 3,-1.7 2,-0.2 -2,-0.0 0.623 80.9 81.3 -67.8 -18.0 -18.2 -8.4 20.1 101 105 A R G < S+ 0 0 60 -3,-1.6 -1,-0.2 1,-0.3 76,-0.1 0.770 92.1 48.6 -60.4 -25.8 -21.0 -8.4 22.6 102 106 A L G X S+ 0 0 43 -3,-1.2 3,-1.7 -4,-0.3 -1,-0.3 0.220 77.3 134.8-101.4 15.7 -18.4 -8.5 25.4 103 107 A E T < S+ 0 0 141 -3,-1.7 3,-0.1 1,-0.2 -3,-0.0 -0.459 70.3 33.2 -65.8 132.1 -16.3 -5.6 24.0 104 108 A G T 3 S+ 0 0 84 1,-0.2 2,-0.5 -2,-0.2 -1,-0.2 -0.152 101.1 96.4 108.6 -35.9 -15.5 -3.2 27.0 105 109 A Y < - 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