==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 19-MAR-09 3GOS . COMPND 2 MOLECULE: 2,3,4,5-TETRAHYDROPYRIDINE-2,6-DICARBOXYLATE N- . SOURCE 2 ORGANISM_SCIENTIFIC: YERSINIA PESTIS; . AUTHOR R.ZHANG,N.MALTSEVA,K.KWON,W.ANDERSON,A.JOACHIMIAK,CENTER FOR . 822 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 29936.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 630 76.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 159 19.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 96 11.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 0.7 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 . 6 0.7 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 . 2 0.2 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 . 84 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 94 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 142 17.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 0.6 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 0 1 1 3 1 1 0 0 3 0 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 45 6 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 . 6 5 1 4 2 0 0 0 3 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 . 3 0 0 0 6 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 Q > 0 0 125 0, 0.0 4,-3.1 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 -68.1 -2.5 -9.1 -0.4 2 0 A S H > + 0 0 86 2,-0.2 4,-2.3 3,-0.2 5,-0.1 0.854 360.0 47.0 -58.3 -37.9 -5.8 -8.7 -2.1 3 1 A M H > S+ 0 0 55 2,-0.2 4,-2.2 1,-0.2 -1,-0.1 0.864 110.5 49.7 -69.5 -38.2 -6.3 -7.2 1.4 4 2 A Q H > S+ 0 0 114 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.929 112.0 48.5 -61.4 -45.6 -3.0 -5.3 1.0 5 3 A Q H X S+ 0 0 121 -4,-3.1 4,-2.2 1,-0.2 -2,-0.2 0.925 111.1 50.7 -61.1 -39.4 -4.2 -4.1 -2.4 6 4 A L H X S+ 0 0 14 -4,-2.3 4,-2.4 1,-0.2 -1,-0.2 0.927 108.9 51.3 -64.8 -42.4 -7.5 -3.0 -0.8 7 5 A Q H X S+ 0 0 59 -4,-2.2 4,-2.7 1,-0.2 -1,-0.2 0.910 108.6 52.1 -65.4 -39.5 -5.8 -1.1 1.9 8 6 A N H X S+ 0 0 86 -4,-2.4 4,-2.5 2,-0.2 5,-0.3 0.929 107.9 50.1 -62.3 -44.0 -3.6 0.7 -0.6 9 7 A V H X S+ 0 0 52 -4,-2.2 4,-2.6 1,-0.2 -2,-0.2 0.958 113.9 46.8 -57.3 -46.2 -6.7 1.9 -2.6 10 8 A I H X S+ 0 0 0 -4,-2.4 4,-2.8 1,-0.2 -2,-0.2 0.904 113.7 46.8 -59.7 -50.1 -8.3 3.1 0.6 11 9 A E H X S+ 0 0 59 -4,-2.7 4,-2.1 2,-0.2 -1,-0.2 0.859 112.7 49.2 -64.2 -37.2 -5.2 4.9 1.8 12 10 A T H X S+ 0 0 87 -4,-2.5 4,-1.5 2,-0.2 -2,-0.2 0.933 112.8 47.7 -65.8 -48.5 -4.5 6.6 -1.6 13 11 A A H < S+ 0 0 3 -4,-2.6 3,-0.5 -5,-0.3 -2,-0.2 0.940 110.1 52.7 -56.1 -42.7 -8.1 7.7 -1.7 14 12 A F H >< S+ 0 0 15 -4,-2.8 3,-1.6 1,-0.2 4,-0.2 0.911 103.5 59.3 -60.8 -40.0 -7.8 9.0 1.9 15 13 A E H 3< S+ 0 0 79 -4,-2.1 3,-0.3 1,-0.3 -1,-0.2 0.854 116.2 31.5 -55.8 -39.7 -4.7 11.0 0.8 16 14 A R T >< S+ 0 0 97 -4,-1.5 3,-1.8 -3,-0.5 -1,-0.3 0.008 80.0 126.6-111.8 33.6 -6.6 12.9 -1.8 17 15 A R G X + 0 0 89 -3,-1.6 3,-1.8 1,-0.3 -1,-0.2 0.790 63.8 69.2 -61.0 -30.3 -10.0 13.0 0.1 18 16 A A G 3 S+ 0 0 85 1,-0.3 -1,-0.3 -3,-0.3 -2,-0.1 0.801 100.9 49.5 -58.7 -26.5 -10.2 16.7 -0.2 19 17 A D G < S+ 0 0 105 -3,-1.8 2,-0.5 2,-0.0 -1,-0.3 0.526 96.9 89.6 -84.2 -6.9 -10.7 16.1 -4.0 20 18 A I < + 0 0 4 -3,-1.8 3,-0.0 -4,-0.3 -7,-0.0 -0.842 45.9 156.9-109.6 131.3 -13.4 13.6 -3.5 21 19 A T >> - 0 0 54 -2,-0.5 4,-1.9 50,-0.1 3,-0.5 -0.873 56.4-101.9-139.1 166.4 -17.1 14.3 -3.3 22 20 A P T 34 S+ 0 0 37 0, 0.0 51,-0.1 0, 0.0 49,-0.1 0.880 122.5 56.2 -62.4 -30.0 -20.3 12.3 -3.9 23 21 A A T 34 S+ 0 0 96 1,-0.2 -3,-0.1 49,-0.1 48,-0.1 0.805 119.3 24.3 -68.4 -35.8 -20.5 14.2 -7.1 24 22 A N T <4 S+ 0 0 89 -3,-0.5 -1,-0.2 -5,-0.1 47,-0.1 0.369 82.0 132.7-114.9 -2.1 -17.1 13.2 -8.5 25 23 A V < - 0 0 12 -4,-1.9 2,-0.2 46,-0.1 -5,-0.0 -0.303 50.8-134.9 -55.4 133.7 -16.3 10.0 -6.8 26 24 A D > - 0 0 59 1,-0.1 4,-2.4 4,-0.0 5,-0.2 -0.478 16.5-113.5 -91.9 159.1 -15.0 7.4 -9.3 27 25 A T H > S+ 0 0 101 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.843 112.8 55.3 -67.0 -29.4 -16.2 3.8 -9.3 28 26 A V H > S+ 0 0 98 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.975 113.3 43.0 -63.4 -52.4 -12.8 2.2 -8.4 29 27 A T H > S+ 0 0 7 1,-0.2 4,-2.1 2,-0.2 -2,-0.2 0.892 116.0 48.1 -57.5 -48.4 -12.7 4.4 -5.2 30 28 A R H X S+ 0 0 91 -4,-2.4 4,-2.6 2,-0.2 5,-0.2 0.889 109.4 52.6 -57.4 -46.3 -16.3 3.8 -4.5 31 29 A E H X S+ 0 0 117 -4,-2.6 4,-2.5 -5,-0.2 -2,-0.2 0.924 110.4 47.3 -62.5 -43.5 -16.1 0.0 -4.9 32 30 A A H X S+ 0 0 3 -4,-2.2 4,-2.0 2,-0.2 -1,-0.2 0.914 114.1 46.3 -63.5 -46.4 -13.1 -0.3 -2.5 33 31 A I H X S+ 0 0 0 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.957 115.4 46.2 -57.0 -52.6 -14.7 1.8 0.2 34 32 A T H X S+ 0 0 58 -4,-2.6 4,-2.4 1,-0.2 -2,-0.2 0.892 109.7 54.8 -63.4 -37.2 -18.0 0.0 -0.1 35 33 A H H X S+ 0 0 65 -4,-2.5 4,-2.1 -5,-0.2 -1,-0.2 0.900 107.5 49.9 -63.2 -40.2 -16.3 -3.4 -0.1 36 34 A V H X S+ 0 0 0 -4,-2.0 4,-2.0 2,-0.2 -1,-0.2 0.899 109.4 51.0 -63.7 -45.3 -14.5 -2.5 3.2 37 35 A I H X S+ 0 0 14 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.908 109.4 52.0 -59.8 -40.1 -17.8 -1.5 4.8 38 36 A D H X S+ 0 0 64 -4,-2.4 4,-1.5 1,-0.2 6,-0.2 0.896 109.5 48.5 -61.4 -40.0 -19.3 -4.8 3.6 39 37 A L H <>S+ 0 0 35 -4,-2.1 6,-1.8 1,-0.2 5,-1.3 0.827 112.0 49.0 -69.0 -35.9 -16.5 -6.7 5.2 40 38 A L H ><5S+ 0 0 4 -4,-2.0 3,-0.7 4,-0.2 -1,-0.2 0.864 107.1 57.2 -68.8 -34.6 -17.0 -4.7 8.4 41 39 A D H 3<5S+ 0 0 4 -4,-2.2 78,-0.4 1,-0.2 -2,-0.2 0.886 111.8 40.5 -68.4 -29.2 -20.7 -5.4 8.3 42 40 A T T 3<5S- 0 0 68 -4,-1.5 -1,-0.2 -5,-0.1 -2,-0.2 0.450 111.7-115.5 -97.2 -4.4 -20.1 -9.2 8.3 43 41 A G T < 5S+ 0 0 21 -3,-0.7 -3,-0.2 -4,-0.5 -4,-0.1 0.459 82.1 123.9 80.3 9.1 -17.3 -9.2 10.8 44 42 A A S S-A 54 0A 71 3,-3.5 3,-1.8 -2,-0.7 -2,-0.0 -0.981 70.0 -7.5-124.2 129.4 -3.6 -9.8 18.6 52 50 A D T 3 S- 0 0 160 -2,-0.5 -1,-0.2 1,-0.3 3,-0.1 0.922 133.5 -56.7 49.2 44.3 -1.1 -11.7 20.6 53 51 A G T 3 S+ 0 0 44 -3,-0.2 2,-0.3 1,-0.1 -1,-0.3 0.525 121.2 95.4 68.5 6.8 -3.2 -10.4 23.6 54 52 A Q E < S-A 51 0A 143 -3,-1.8 -3,-3.5 -5,-0.0 2,-0.4 -0.961 78.7-106.8-125.4 154.5 -2.9 -6.6 22.7 55 53 A W E -A 50 0A 53 -2,-0.3 2,-0.4 -5,-0.3 -5,-0.3 -0.625 30.6-165.3 -84.9 132.4 -5.4 -4.5 20.8 56 54 A V E -A 49 0A 60 -7,-3.4 -7,-2.0 -2,-0.4 2,-0.5 -0.901 7.3-149.9-116.1 134.6 -4.4 -3.5 17.4 57 55 A T E -A 48 0A 42 -2,-0.4 2,-1.1 -9,-0.2 -9,-0.2 -0.938 5.6-145.6-113.8 133.3 -6.2 -0.7 15.6 58 56 A H >> - 0 0 44 -11,-3.2 3,-1.7 -2,-0.5 4,-1.3 -0.742 14.5-175.4-103.1 91.9 -6.5 -0.7 11.8 59 57 A Q H 3> S+ 0 0 69 -2,-1.1 4,-2.5 1,-0.3 3,-0.3 0.862 80.8 61.5 -54.6 -40.0 -6.4 2.9 10.9 60 58 A W H 3> S+ 0 0 17 1,-0.3 4,-1.6 2,-0.2 -1,-0.3 0.788 100.7 54.9 -63.1 -28.1 -7.0 2.2 7.3 61 59 A L H <> S+ 0 0 1 -3,-1.7 4,-2.2 2,-0.2 -1,-0.3 0.897 107.7 49.3 -67.2 -39.8 -10.4 0.7 8.3 62 60 A K H X S+ 0 0 0 -4,-1.3 4,-2.9 -3,-0.3 -2,-0.2 0.876 108.7 53.4 -60.4 -40.6 -11.2 4.0 10.0 63 61 A K H X S+ 0 0 32 -4,-2.5 4,-3.2 1,-0.2 -1,-0.2 0.890 108.9 49.8 -63.4 -37.6 -10.2 5.8 6.9 64 62 A A H X S+ 0 0 0 -4,-1.6 4,-1.6 -5,-0.2 -2,-0.2 0.900 111.5 47.1 -67.6 -41.6 -12.6 3.6 4.9 65 63 A V H X S+ 0 0 0 -4,-2.2 4,-1.0 2,-0.2 3,-0.4 0.952 114.3 47.1 -64.6 -49.5 -15.4 4.3 7.3 66 64 A L H >X S+ 0 0 29 -4,-2.9 4,-1.5 1,-0.3 3,-1.2 0.947 112.7 50.0 -55.0 -48.5 -14.7 8.1 7.2 67 65 A L H 3X S+ 0 0 0 -4,-3.2 4,-2.4 1,-0.3 -1,-0.3 0.745 98.9 66.2 -62.7 -36.2 -14.4 8.0 3.5 68 66 A S H 3< S+ 0 0 10 -4,-1.6 4,-0.4 -3,-0.4 -1,-0.3 0.756 104.8 46.1 -58.4 -28.5 -17.8 6.1 3.3 69 67 A F H X< S+ 0 0 35 -3,-1.2 3,-0.9 -4,-1.0 -2,-0.2 0.936 112.4 49.0 -73.0 -50.1 -19.4 9.3 4.6 70 68 A R H 3< S+ 0 0 101 -4,-1.5 -2,-0.2 1,-0.2 -3,-0.1 0.865 111.7 47.4 -57.5 -40.0 -17.5 11.7 2.3 71 69 A I T 3< S+ 0 0 3 -4,-2.4 2,-0.5 -50,-0.1 -1,-0.2 0.561 102.5 74.3 -89.4 -6.7 -18.3 9.8 -0.9 72 70 A N < - 0 0 54 -3,-0.9 2,-0.1 -4,-0.4 15,-0.1 -0.907 69.0-138.7-111.5 135.1 -22.0 9.3 -0.4 73 71 A D - 0 0 107 -2,-0.5 13,-0.1 -51,-0.1 2,-0.1 -0.403 32.4-100.3 -72.0 150.6 -24.9 11.7 -0.6 74 72 A N - 0 0 32 -2,-0.1 2,-0.3 11,-0.1 13,-0.3 -0.443 40.3-161.7 -65.7 152.0 -27.7 11.8 1.9 75 73 A Q E -B 86 0B 126 11,-2.3 11,-1.9 -2,-0.1 2,-0.2 -0.985 25.1-103.5-133.6 144.7 -30.8 10.1 0.7 76 74 A V E -B 85 0B 27 -2,-0.3 2,-0.5 9,-0.2 9,-0.3 -0.511 34.1-160.5 -64.7 132.7 -34.4 10.4 1.9 77 75 A M E -B 84 0B 24 7,-2.1 7,-2.8 -2,-0.2 2,-0.3 -0.986 15.0-132.8-117.0 115.9 -35.3 7.3 4.0 78 76 A E E +B 83 0B 100 -2,-0.5 5,-0.2 5,-0.2 3,-0.1 -0.496 26.4 177.5 -67.7 129.3 -39.1 6.6 4.4 79 77 A G E > -B 82 0B 2 3,-2.0 2,-1.1 -2,-0.3 3,-0.8 -0.043 39.2-118.2-128.2 38.5 -39.9 5.9 8.1 80 78 A A T 3 S+ 0 0 50 1,-0.3 -1,-0.2 272,-0.0 271,-0.2 -0.559 107.3 24.0 64.7 -94.5 -43.7 5.4 8.3 81 79 A E T 3 S+ 0 0 18 -2,-1.1 -1,-0.3 269,-0.1 2,-0.3 0.620 137.8 15.4 -73.9 -19.5 -44.6 8.3 10.6 82 80 A T E < S-B 79 0B 0 -3,-0.8 -3,-2.0 282,-0.1 2,-0.4 -0.805 71.7-128.1-141.8 176.2 -41.5 10.4 9.7 83 81 A R E -B 78 0B 60 -2,-0.3 2,-0.2 -5,-0.2 -5,-0.2 -0.976 15.9-152.7-132.6 149.9 -38.8 10.5 7.1 84 82 A Y E -B 77 0B 5 -7,-2.8 -7,-2.1 -2,-0.4 2,-0.3 -0.626 4.7-156.3-113.8 172.0 -35.1 10.6 7.5 85 83 A Y E +BC 76 379B 16 294,-2.2 294,-2.1 -9,-0.3 2,-0.3 -0.753 38.6 124.0-153.9 101.0 -32.3 12.0 5.4 86 84 A D E -B 75 0B 0 -11,-1.9 -11,-2.3 -2,-0.3 -2,-0.1 -0.936 56.2-125.8-156.9 171.1 -28.9 10.5 5.8 87 85 A K S S+ 0 0 43 -2,-0.3 -13,-0.0 -13,-0.3 -11,-0.0 0.447 80.1 84.9-111.0 -0.4 -26.1 8.9 3.9 88 86 A V S S- 0 0 4 -13,-0.1 -1,-0.1 -16,-0.0 -13,-0.0 -0.932 74.4-129.5-109.8 119.4 -25.5 5.6 5.8 89 87 A P - 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