==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-JUN-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 16-MAY-11 3S1T . COMPND 2 MOLECULE: ASPARTOKINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR L.SCHULDT,J.MUELLER-DIECKMANN,M.S.WEISS . 327 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14508.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 241 73.7 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 . 91 27.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.6 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 . 16 4.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 27 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 85 26.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.8 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 2 0 0 0 0 1 1 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 . 0 2 2 1 3 0 4 2 0 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 0 0 0 2 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 3 A D 0 0 178 0, 0.0 2,-0.1 0, 0.0 102,-0.1 0.000 360.0 360.0 360.0 149.4 22.0 40.9 41.1 2 4 A P - 0 0 29 0, 0.0 2,-0.6 0, 0.0 100,-0.2 -0.412 360.0-132.4 -73.2 147.9 23.4 40.5 37.6 3 5 A I E -A 101 0A 109 98,-2.3 98,-2.6 -2,-0.1 2,-0.5 -0.936 21.7-168.0-104.0 118.5 26.4 38.2 37.2 4 6 A L E +A 100 0A 43 -2,-0.6 96,-0.3 96,-0.2 3,-0.1 -0.949 12.5 171.2-115.4 122.6 29.1 39.9 35.1 5 7 A T E - 0 0 94 94,-2.5 2,-0.3 -2,-0.5 95,-0.2 0.676 51.3 -21.1-109.3 -23.4 31.9 37.6 33.9 6 8 A G E -A 99 0A 18 93,-1.4 93,-2.7 150,-0.1 2,-0.5 -0.989 41.0-120.5-175.5 164.6 34.1 39.4 31.5 7 9 A V E -A 98 0A 22 -2,-0.3 2,-0.3 91,-0.2 91,-0.2 -0.992 34.4-169.9-119.5 120.5 34.8 42.2 29.0 8 10 A A E -A 97 0A 35 89,-2.2 89,-2.7 -2,-0.5 2,-0.3 -0.771 2.7-170.9-109.2 151.7 35.8 40.9 25.5 9 11 A H E -A 96 0A 96 -2,-0.3 2,-0.3 87,-0.2 87,-0.2 -0.995 7.1-172.5-144.7 150.2 37.2 42.8 22.7 10 12 A D E +A 95 0A 47 85,-2.3 85,-2.5 -2,-0.3 3,-0.2 -0.982 15.5 174.4-145.5 126.6 37.9 42.1 19.0 11 13 A R + 0 0 105 -2,-0.3 82,-0.1 83,-0.2 -1,-0.1 0.149 66.9 89.1-116.3 21.4 39.7 44.3 16.4 12 14 A S S S+ 0 0 61 83,-0.1 53,-2.6 80,-0.1 54,-0.3 0.416 72.4 87.7 -94.0 -2.0 39.5 41.7 13.6 13 15 A E E -H 64 0B 2 80,-0.3 80,-0.7 51,-0.3 2,-0.3 -0.551 53.5-156.5-107.8 160.7 36.2 42.7 12.1 14 16 A A E -H 63 0B 0 49,-2.6 49,-1.9 -2,-0.2 2,-0.4 -0.906 19.6-128.9-124.2 159.5 34.7 45.0 9.5 15 17 A K E -HI 62 90B 14 75,-2.6 75,-2.4 -2,-0.3 2,-0.5 -0.930 16.2-166.4-109.6 134.3 31.2 46.4 9.3 16 18 A V E -HI 61 89B 0 45,-2.9 45,-2.6 -2,-0.4 2,-0.5 -0.980 6.1-166.6-119.3 127.5 29.1 46.2 6.1 17 19 A T E -HI 60 88B 2 71,-2.6 71,-2.3 -2,-0.5 2,-0.7 -0.975 12.7-155.4-120.6 123.6 25.9 48.3 5.9 18 20 A I E -HI 59 87B 0 41,-3.4 41,-2.3 -2,-0.5 2,-0.4 -0.858 26.1-155.8 -92.9 112.6 23.3 47.8 3.2 19 21 A V E + I 0 86B 6 67,-2.9 66,-2.6 -2,-0.7 67,-1.3 -0.784 59.3 11.6 -99.9 138.4 21.6 51.2 3.1 20 22 A G E S+ 0 0 6 -2,-0.4 -1,-0.2 64,-0.2 38,-0.2 0.858 71.2 169.2 74.7 39.2 18.1 52.0 1.9 21 23 A L E -H 57 0B 0 36,-2.8 36,-2.6 -3,-0.4 -1,-0.2 -0.687 42.8-107.7 -83.0 132.9 16.6 48.6 1.7 22 24 A P E -H 56 0B 21 0, 0.0 2,-1.9 0, 0.0 34,-0.3 -0.310 24.0-129.3 -59.0 135.5 12.8 48.5 1.2 23 25 A D S S+ 0 0 27 32,-2.9 33,-0.1 4,-0.1 259,-0.1 -0.493 71.9 113.4 -88.8 67.3 11.1 47.5 4.4 24 26 A I S > S- 0 0 88 -2,-1.9 3,-1.5 305,-0.1 4,-0.3 -0.943 77.5 -77.8-137.9 149.6 9.0 44.9 2.6 25 27 A P T 3 S+ 0 0 47 0, 0.0 257,-0.1 0, 0.0 252,-0.0 -0.171 109.7 25.7 -57.1 144.5 9.0 41.1 2.7 26 28 A G T 3> S+ 0 0 18 255,-0.3 4,-1.4 303,-0.3 -3,-0.1 0.229 90.3 98.9 95.8 -14.7 11.8 39.2 0.9 27 29 A Y H <> S+ 0 0 64 -3,-1.5 4,-1.7 302,-0.4 5,-0.1 0.924 82.9 46.8 -76.1 -41.7 14.4 41.9 1.0 28 30 A A H > S+ 0 0 0 301,-2.9 4,-2.9 -4,-0.3 5,-0.3 0.922 109.7 58.7 -63.5 -36.3 16.5 40.7 3.9 29 31 A A H > S+ 0 0 9 300,-0.6 4,-2.5 244,-0.3 5,-0.2 0.899 104.3 49.4 -57.6 -43.8 16.4 37.3 2.4 30 32 A K H X S+ 0 0 102 -4,-1.4 4,-1.7 2,-0.2 -1,-0.2 0.888 111.9 48.9 -64.3 -40.2 18.0 38.6 -0.8 31 33 A V H X S+ 0 0 0 -4,-1.7 4,-2.1 1,-0.2 -2,-0.2 0.962 116.2 40.9 -63.7 -51.6 20.8 40.3 1.2 32 34 A F H X S+ 0 0 1 -4,-2.9 4,-2.8 1,-0.2 238,-0.3 0.836 111.6 54.7 -73.7 -31.2 21.6 37.2 3.3 33 35 A R H X S+ 0 0 66 -4,-2.5 4,-2.9 -5,-0.3 -1,-0.2 0.904 109.1 50.7 -65.1 -36.3 21.3 34.7 0.5 34 36 A A H X S+ 0 0 3 -4,-1.7 4,-1.6 -5,-0.2 -2,-0.2 0.937 112.1 45.8 -65.4 -43.9 23.9 36.8 -1.4 35 37 A V H <>S+ 0 0 0 -4,-2.1 5,-1.8 1,-0.2 -2,-0.2 0.914 113.7 49.1 -65.7 -41.4 26.2 36.8 1.5 36 38 A A H ><5S+ 0 0 17 -4,-2.8 3,-1.9 230,-0.2 -2,-0.2 0.901 108.1 54.9 -61.6 -43.4 25.7 33.0 2.1 37 39 A D H 3<5S+ 0 0 103 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.845 105.4 52.9 -60.0 -33.3 26.4 32.4 -1.7 38 40 A A T 3<5S- 0 0 37 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.451 112.8-124.2 -80.5 -2.6 29.7 34.2 -1.3 39 41 A D T < 5 + 0 0 131 -3,-1.9 2,-0.6 1,-0.2 -3,-0.2 0.875 56.1 155.1 62.2 39.4 30.5 31.9 1.6 40 42 A V < - 0 0 2 -5,-1.8 2,-0.3 30,-0.1 -1,-0.2 -0.891 38.6-138.1-101.6 118.3 31.1 34.8 4.0 41 43 A N - 0 0 59 -2,-0.6 23,-0.5 224,-0.1 2,-0.4 -0.587 19.2-152.6 -75.0 136.7 30.6 34.1 7.7 42 44 A I - 0 0 8 221,-0.5 21,-0.2 -2,-0.3 223,-0.2 -0.895 16.8-177.3-118.2 138.8 28.7 36.8 9.5 43 45 A D + 0 0 29 19,-2.7 2,-0.2 -2,-0.4 -1,-0.2 0.818 68.0 24.0 -95.3 -91.0 29.0 37.7 13.2 44 46 A M - 0 0 10 243,-0.0 18,-1.9 2,-0.0 2,-0.4 -0.585 63.4-169.9 -79.2 142.6 26.7 40.5 14.3 45 47 A V E +J 61 0B 2 -2,-0.2 243,-1.2 243,-0.2 2,-0.4 -0.994 10.6 173.7-129.6 130.6 23.5 41.2 12.3 46 48 A L E +JK 60 287B 0 14,-2.7 14,-3.1 -2,-0.4 2,-0.3 -0.998 12.3 167.0-140.5 131.7 21.5 44.3 13.1 47 49 A Q E -JK 59 286B 0 239,-2.0 239,-2.0 -2,-0.4 12,-0.1 -0.946 14.3-165.6-140.5 120.9 18.4 45.9 11.4 48 50 A N - 0 0 8 10,-0.5 10,-0.2 -2,-0.3 158,-0.1 -0.367 38.2 -70.8 -94.0 178.6 16.5 48.7 13.1 49 51 A V - 0 0 11 -2,-0.1 2,-0.2 8,-0.1 -1,-0.2 -0.320 37.4-128.4 -74.5 154.6 13.0 49.9 12.0 50 52 A S - 0 0 28 234,-0.2 2,-0.3 7,-0.1 7,-0.2 -0.516 22.0-137.9 -80.6 168.8 12.0 51.9 9.0 51 53 A K >> - 0 0 75 5,-0.6 4,-2.2 -2,-0.2 3,-1.0 -0.891 23.9-108.7-125.8 163.1 9.9 55.0 9.3 52 54 A V T 34 S+ 0 0 148 -2,-0.3 -1,-0.0 1,-0.2 -2,-0.0 0.731 104.8 78.0 -62.3 -25.2 7.0 56.1 7.1 53 55 A E T 34 S- 0 0 179 1,-0.2 -1,-0.2 2,-0.1 -3,-0.0 0.880 120.9 -0.6 -60.7 -42.2 9.0 58.9 5.5 54 56 A D T <4 S- 0 0 100 -3,-1.0 -1,-0.2 2,-0.2 -2,-0.2 0.546 84.4-133.6-120.0 -8.7 11.0 56.6 3.1 55 57 A G < + 0 0 31 -4,-2.2 -32,-2.9 1,-0.2 2,-0.3 0.694 69.9 109.5 62.5 22.4 9.8 53.1 3.9 56 58 A K E -H 22 0B 85 -5,-0.4 -5,-0.6 -34,-0.3 2,-0.3 -0.831 43.4-176.0-126.0 158.1 13.3 51.9 4.0 57 59 A T E -H 21 0B 12 -36,-2.6 -36,-2.8 -2,-0.3 2,-0.3 -0.878 22.8-113.2-140.2-177.7 15.8 50.7 6.5 58 60 A D E - 0 0 12 -2,-0.3 -10,-0.5 -38,-0.2 2,-0.5 -0.873 14.0-151.6-117.5 148.5 19.4 49.5 6.7 59 61 A I E -HJ 18 47B 0 -41,-2.3 -41,-3.4 -2,-0.3 2,-0.4 -0.988 15.3-172.3-116.2 128.8 20.9 46.2 7.5 60 62 A T E +HJ 17 46B 0 -14,-3.1 -14,-2.7 -2,-0.5 2,-0.3 -0.935 7.0 172.0-112.9 143.4 24.4 46.0 9.1 61 63 A F E -HJ 16 45B 0 -45,-2.6 -45,-2.9 -2,-0.4 2,-0.3 -0.980 21.2-137.5-138.1 160.8 26.5 42.9 9.7 62 64 A T E +H 15 0B 0 -18,-1.9 -19,-2.7 -2,-0.3 2,-0.3 -0.817 27.7 159.4-108.3 157.6 30.0 42.3 10.9 63 65 A C E -H 14 0B 0 -49,-1.9 -49,-2.6 -2,-0.3 -21,-0.1 -0.937 50.0 -59.7-159.9 173.4 32.5 39.8 9.4 64 66 A S E >> -H 13 0B 41 -23,-0.5 4,-1.5 -2,-0.3 3,-1.1 -0.405 44.3-124.9 -65.4 144.2 36.2 39.3 9.4 65 67 A R T 34 S+ 0 0 68 -53,-2.6 3,-0.2 1,-0.3 -1,-0.1 0.865 108.9 63.0 -55.6 -34.9 38.2 42.1 7.8 66 68 A D T 34 S+ 0 0 144 -54,-0.3 -1,-0.3 1,-0.2 4,-0.2 0.827 113.1 30.9 -58.6 -34.9 39.8 39.6 5.5 67 69 A V T X> S+ 0 0 45 -3,-1.1 4,-1.9 1,-0.1 3,-0.5 0.503 91.9 97.5-107.5 -5.7 36.4 38.7 3.8 68 70 A G H 3X S+ 0 0 0 -4,-1.5 4,-2.6 1,-0.2 3,-0.3 0.914 83.5 49.7 -48.3 -50.1 34.7 42.1 4.1 69 71 A P H 3> S+ 0 0 72 0, 0.0 4,-2.6 0, 0.0 -1,-0.2 0.854 107.8 54.6 -65.1 -28.8 35.5 43.2 0.6 70 72 A A H <> S+ 0 0 54 -3,-0.5 4,-1.8 2,-0.2 -2,-0.2 0.902 108.7 48.6 -68.0 -37.2 34.3 39.9 -0.8 71 73 A A H X S+ 0 0 0 -4,-1.9 4,-2.4 -3,-0.3 5,-0.2 0.917 112.5 49.0 -64.9 -45.2 30.9 40.5 0.9 72 74 A V H X S+ 0 0 33 -4,-2.6 4,-3.1 1,-0.2 5,-0.2 0.934 111.8 47.3 -59.7 -48.5 30.8 44.1 -0.4 73 75 A E H X S+ 0 0 143 -4,-2.6 4,-2.0 2,-0.2 -1,-0.2 0.888 110.4 52.9 -66.7 -33.3 31.6 43.1 -4.0 74 76 A K H X S+ 0 0 66 -4,-1.8 4,-0.5 -5,-0.2 -1,-0.2 0.964 113.6 42.8 -64.6 -46.5 29.0 40.3 -3.9 75 77 A L H >< S+ 0 0 0 -4,-2.4 3,-1.5 1,-0.2 -2,-0.2 0.916 112.7 53.1 -63.6 -44.3 26.3 42.7 -2.7 76 78 A D H >< S+ 0 0 76 -4,-3.1 3,-1.6 1,-0.3 4,-0.3 0.874 103.4 57.3 -59.6 -35.7 27.4 45.4 -5.2 77 79 A S H 3< S+ 0 0 67 -4,-2.0 -1,-0.3 1,-0.3 -2,-0.2 0.681 114.4 39.0 -70.0 -13.6 27.1 42.9 -8.0 78 80 A L T S+ 0 0 110 -3,-1.6 4,-2.3 1,-0.3 5,-0.4 0.862 79.2 43.5 -63.7 -33.1 22.6 46.0 -6.2 80 82 A N H 4 S+ 0 0 132 -4,-0.3 -1,-0.3 2,-0.2 -2,-0.1 0.815 113.0 51.5 -83.5 -26.8 19.9 46.2 -8.8 81 83 A E H 4 S+ 0 0 114 -3,-0.1 -2,-0.2 1,-0.1 -1,-0.2 0.875 119.5 36.7 -63.9 -42.9 18.4 42.7 -7.9 82 84 A I H < S- 0 0 3 -4,-2.7 -2,-0.2 -7,-0.2 -3,-0.2 0.882 98.5-140.4 -85.5 -41.1 18.3 43.6 -4.3 83 85 A G < + 0 0 37 -4,-2.3 -3,-0.1 -5,-0.3 -4,-0.1 0.608 44.7 144.1 94.7 16.6 17.3 47.3 -4.6 84 86 A F - 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