==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 27-DEC-00 1HSK . COMPND 2 MOLECULE: UDP-N-ACETYLENOLPYRUVOYLGLUCOSAMINE REDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR T.E.BENSON,M.S.HARRIS,G.H.CHOI,J.I.CIALDELLA,J.T.HERBERG, . 303 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14704.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 217 71.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 15 5.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 55 18.2 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 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 1.3 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 . 17 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 36 11.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 76 25.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 2.3 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 2 0 0 2 0 0 1 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 1 2 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 . 3 4 1 1 3 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 ANTIPARALLEL BRIDGES PER LADDER . 3 0 2 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 15 A N > 0 0 119 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 -18.4 200.3 143.2 184.2 2 16 A K H > + 0 0 177 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.926 360.0 53.9 -53.0 -43.6 200.3 140.5 186.9 3 17 A D H > S+ 0 0 126 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.832 108.1 45.9 -60.9 -42.5 198.7 143.1 189.1 4 18 A I H > S+ 0 0 29 2,-0.2 4,-3.4 -3,-0.2 5,-0.2 0.930 112.6 50.7 -69.6 -46.4 195.9 144.0 186.8 5 19 A Y H X S+ 0 0 72 -4,-2.4 4,-2.1 1,-0.2 -2,-0.2 0.926 111.8 47.5 -57.0 -48.4 195.0 140.4 186.1 6 20 A Q H X S+ 0 0 113 -4,-2.6 4,-0.6 -5,-0.2 -1,-0.2 0.890 114.3 48.0 -61.1 -40.5 194.9 139.6 189.8 7 21 A A H >X S+ 0 0 24 -4,-1.9 3,-1.5 2,-0.2 4,-1.0 0.942 109.4 50.7 -65.9 -49.7 192.8 142.7 190.5 8 22 A L H >X S+ 0 0 0 -4,-3.4 4,-2.2 1,-0.3 3,-0.7 0.871 106.4 57.2 -56.4 -37.6 190.4 141.9 187.7 9 23 A Q H 3< S+ 0 0 65 -4,-2.1 -1,-0.3 1,-0.3 -2,-0.2 0.718 101.8 55.4 -67.5 -20.6 190.0 138.5 189.1 10 24 A Q H << S+ 0 0 156 -3,-1.5 -1,-0.3 -4,-0.6 -2,-0.2 0.746 114.6 41.4 -80.7 -23.6 188.9 140.0 192.4 11 25 A L H << S+ 0 0 76 -4,-1.0 -2,-0.2 -3,-0.7 -3,-0.1 0.755 119.5 21.2 -96.2 -29.9 186.2 141.9 190.5 12 26 A I S < S- 0 0 9 -4,-2.2 -1,-0.2 37,-0.1 5,-0.1 -0.989 93.1 -74.6-144.4 152.9 184.7 139.4 188.0 13 27 A P > - 0 0 53 0, 0.0 3,-1.7 0, 0.0 4,-0.1 -0.158 45.8-131.6 -45.9 126.3 184.4 135.7 187.4 14 28 A N G > S+ 0 0 74 1,-0.3 3,-2.2 -5,-0.2 -4,-0.0 0.798 99.2 63.1 -52.4 -41.4 187.8 134.5 186.1 15 29 A E G 3 S+ 0 0 136 1,-0.3 -1,-0.3 3,-0.0 25,-0.0 0.677 94.1 65.9 -63.3 -14.3 186.7 132.5 183.1 16 30 A K G < S+ 0 0 33 -3,-1.7 24,-2.3 23,-0.1 2,-0.5 0.457 88.8 81.9 -86.6 0.7 185.4 135.7 181.6 17 31 A I E < -A 39 0A 10 -3,-2.2 2,-0.4 22,-0.2 22,-0.2 -0.927 57.0-175.4-111.8 120.3 188.9 137.1 181.4 18 32 A K E -A 38 0A 72 20,-2.1 20,-2.8 -2,-0.5 2,-0.4 -0.902 14.8-145.9-110.9 140.5 191.2 136.1 178.4 19 33 A V E S-A 37 0A 48 -2,-0.4 18,-0.2 1,-0.2 17,-0.2 -0.877 71.6 -3.9-113.2 142.1 194.8 137.3 178.4 20 34 A D E S+ 0 0 91 16,-2.3 -1,-0.2 -2,-0.4 16,-0.2 0.940 87.7 177.9 45.5 55.4 197.0 138.3 175.4 21 35 A E E -A 35 0A 29 14,-2.1 14,-1.9 -3,-0.3 2,-0.2 -0.808 31.3-123.1 -97.5 120.5 194.1 137.3 173.2 22 36 A P E > -A 34 0A 38 0, 0.0 3,-0.8 0, 0.0 12,-0.3 -0.424 15.2-156.4 -61.9 123.1 194.4 137.7 169.4 23 37 A L G >> S+ 0 0 0 10,-2.8 3,-2.1 1,-0.2 4,-1.9 0.692 81.3 81.4 -75.2 -20.2 191.5 139.9 168.2 24 38 A K G 34 S+ 0 0 109 8,-1.5 -1,-0.2 1,-0.3 9,-0.1 0.773 82.7 66.0 -57.0 -25.2 191.6 138.6 164.7 25 39 A R G <4 S+ 0 0 164 -3,-0.8 -1,-0.3 1,-0.2 -2,-0.2 0.762 114.4 28.1 -68.2 -23.4 189.6 135.6 165.9 26 40 A Y T <4 S+ 0 0 53 -3,-2.1 -2,-0.2 -4,-0.2 -1,-0.2 0.665 92.9 99.9-114.6 -20.4 186.7 137.9 166.6 27 41 A T >< - 0 0 2 -4,-1.9 3,-1.4 4,-0.3 40,-0.3 -0.432 69.3-130.6 -74.2 145.5 186.7 140.9 164.2 28 42 A Y T 3 S+ 0 0 68 38,-1.3 193,-0.4 1,-0.3 40,-0.2 0.781 112.7 50.7 -61.8 -28.0 184.5 141.0 161.2 29 43 A T T 3 S- 0 0 1 38,-0.8 -1,-0.3 191,-0.2 193,-0.1 0.545 110.1-127.1 -86.2 -8.6 187.5 141.9 159.1 30 44 A K S < S+ 0 0 109 -3,-1.4 2,-0.3 1,-0.2 -6,-0.2 0.921 70.8 109.5 62.1 46.3 189.5 139.0 160.6 31 45 A T + 0 0 1 -8,-0.2 -4,-0.3 237,-0.1 -1,-0.2 -0.932 27.5 97.5-143.5 165.5 192.4 141.2 161.7 32 46 A G - 0 0 0 -2,-0.3 -8,-1.5 -3,-0.1 42,-0.2 -0.063 49.9-115.1 123.8 136.5 193.9 142.5 164.9 33 47 A G - 0 0 5 40,-2.3 -10,-2.8 1,-0.2 43,-0.2 0.108 57.0 -43.0 -83.3-160.5 196.6 141.8 167.3 34 48 A N E -A 22 0A 66 40,-0.4 43,-2.3 -12,-0.3 2,-0.6 -0.408 42.8-145.5 -72.1 140.2 196.6 140.7 171.0 35 49 A A E -Ab 21 77A 0 -14,-1.9 -14,-2.1 41,-0.2 -15,-0.4 -0.922 13.4-140.9-102.7 124.2 194.4 142.3 173.6 36 50 A D E S+ 0 0 16 41,-2.0 -16,-2.3 -2,-0.6 2,-0.4 0.944 92.8 9.2 -49.6 -49.4 196.2 142.4 176.9 37 51 A F E -Ab 19 80A 4 42,-1.3 44,-3.1 -18,-0.2 2,-0.6 -0.999 68.2-169.2-136.0 128.6 192.9 141.6 178.5 38 52 A Y E -Ab 18 81A 6 -20,-2.8 -20,-2.1 -2,-0.4 2,-0.4 -0.944 15.1-167.9-121.0 105.0 189.7 140.5 176.6 39 53 A I E -Ab 17 82A 1 42,-3.1 44,-3.1 -2,-0.6 -22,-0.2 -0.828 15.0-169.2-103.1 131.2 186.7 140.5 178.9 40 54 A T - 0 0 32 -24,-2.3 44,-0.1 -2,-0.4 2,-0.1 -0.784 17.3-171.0-116.4 84.7 183.4 138.9 178.1 41 55 A P - 0 0 2 0, 0.0 45,-0.3 0, 0.0 46,-0.1 -0.376 20.1-164.0 -74.5 155.5 180.9 140.1 180.8 42 56 A T S S+ 0 0 70 1,-0.1 2,-0.3 45,-0.1 46,-0.1 0.390 73.0 49.8-115.2 -3.1 177.4 138.6 181.0 43 57 A K S > S- 0 0 104 1,-0.1 4,-1.2 44,-0.1 3,-0.4 -0.964 75.6-126.1-138.7 154.2 176.1 141.4 183.3 44 58 A N H > S+ 0 0 50 -2,-0.3 4,-2.3 1,-0.2 3,-0.4 0.891 110.1 59.7 -62.0 -41.7 176.0 145.2 183.5 45 59 A E H > S+ 0 0 121 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.834 102.4 53.6 -57.2 -34.6 177.5 145.1 187.0 46 60 A E H > S+ 0 0 10 -3,-0.4 4,-1.9 2,-0.2 -1,-0.2 0.860 107.3 49.8 -69.8 -36.1 180.6 143.4 185.6 47 61 A V H X S+ 0 0 0 -4,-1.2 4,-2.5 -3,-0.4 -2,-0.2 0.919 112.3 49.0 -67.3 -42.5 181.0 146.1 183.0 48 62 A Q H X S+ 0 0 49 -4,-2.3 4,-2.8 1,-0.2 5,-0.3 0.924 109.3 51.1 -61.2 -48.6 180.7 148.7 185.7 49 63 A A H X S+ 0 0 30 -4,-2.5 4,-1.9 1,-0.2 -1,-0.2 0.888 113.5 45.3 -58.0 -41.9 183.3 147.0 188.0 50 64 A V H X S+ 0 0 2 -4,-1.9 4,-2.5 2,-0.2 -1,-0.2 0.916 114.4 46.9 -70.1 -44.2 185.8 146.8 185.2 51 65 A V H X S+ 0 0 2 -4,-2.5 4,-2.4 2,-0.2 -2,-0.2 0.905 112.6 49.5 -65.2 -42.3 185.4 150.3 184.0 52 66 A K H X S+ 0 0 112 -4,-2.8 4,-2.6 -5,-0.2 -1,-0.2 0.949 112.5 48.7 -60.9 -48.2 185.5 151.8 187.5 53 67 A Y H X S+ 0 0 27 -4,-1.9 4,-1.9 -5,-0.3 -2,-0.2 0.914 112.2 47.3 -57.7 -47.6 188.7 149.8 188.2 54 68 A A H <>S+ 0 0 1 -4,-2.5 5,-2.9 1,-0.2 -1,-0.2 0.885 111.5 51.9 -63.2 -39.1 190.4 150.9 185.0 55 69 A Y H ><5S+ 0 0 120 -4,-2.4 3,-1.3 3,-0.2 -2,-0.2 0.939 108.8 50.5 -62.3 -47.4 189.4 154.5 185.6 56 70 A Q H 3<5S+ 0 0 120 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.854 119.7 35.3 -59.2 -38.9 190.9 154.4 189.1 57 71 A N T 3<5S- 0 0 85 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.142 111.0-116.5-104.4 18.5 194.2 153.0 187.9 58 72 A E T < 5 + 0 0 179 -3,-1.3 -3,-0.2 1,-0.2 -4,-0.1 0.834 57.3 157.7 50.7 42.1 194.3 154.9 184.6 59 73 A I < - 0 0 22 -5,-2.9 -1,-0.2 -6,-0.2 -2,-0.1 -0.842 43.7-119.7 -97.2 124.0 194.1 151.8 182.4 60 74 A P - 0 0 85 0, 0.0 20,-2.4 0, 0.0 2,-0.4 -0.353 27.0-154.7 -62.7 142.4 192.7 152.4 178.9 61 75 A V E -c 80 0A 18 18,-0.2 2,-0.5 20,-0.1 20,-0.2 -0.974 5.9-161.5-123.0 134.1 189.5 150.5 178.0 62 76 A T E -c 81 0A 24 18,-2.8 20,-2.5 -2,-0.4 2,-0.5 -0.968 10.2-148.3-116.6 123.1 188.4 149.6 174.5 63 77 A Y E -c 82 0A 39 -2,-0.5 2,-0.4 18,-0.2 20,-0.2 -0.823 21.1-170.8 -94.9 130.3 184.8 148.7 173.9 64 78 A L E +c 83 0A 7 18,-2.6 20,-2.3 -2,-0.5 21,-0.3 -0.931 21.4 169.6-129.0 146.4 184.1 146.1 171.2 65 79 A G S S- 0 0 17 -2,-0.4 20,-0.2 18,-0.2 -1,-0.1 0.233 75.8 -39.8-112.3-122.4 181.2 144.7 169.2 66 80 A N S S- 0 0 52 -39,-0.1 -38,-1.3 18,-0.1 62,-0.1 0.483 74.9-121.3 -89.9 -3.3 181.7 142.5 166.2 67 81 A G + 0 0 4 -40,-0.3 -38,-0.8 -39,-0.1 3,-0.4 0.852 68.9 135.4 68.1 35.7 184.5 144.6 164.8 68 82 A S S S+ 0 0 27 1,-0.2 155,-0.8 -40,-0.2 -1,-0.1 0.437 72.1 41.3 -94.0 0.5 182.7 145.4 161.5 69 83 A N S S+ 0 0 51 153,-0.1 227,-0.5 226,-0.0 2,-0.3 -0.107 105.9 54.0-141.6 44.6 183.6 149.1 161.7 70 84 A I E -d 296 0B 22 -3,-0.4 2,-0.4 225,-0.1 227,-0.2 -0.952 63.9-132.4-160.4 169.1 187.3 149.4 162.8 71 85 A I E -d 297 0B 0 225,-1.3 227,-2.6 -2,-0.3 2,-0.6 -0.987 18.7-156.8-133.9 118.9 190.7 148.2 161.9 72 86 A I E -d 298 0B 1 -2,-0.4 197,-0.2 225,-0.2 227,-0.2 -0.892 22.3-120.3-102.3 122.2 192.8 146.9 164.8 73 87 A R > - 0 0 42 225,-3.1 -40,-2.3 -2,-0.6 3,-2.2 -0.130 22.4-111.8 -58.3 152.7 196.6 146.9 164.2 74 88 A E T 3 S+ 0 0 50 1,-0.3 -40,-0.4 -42,-0.2 227,-0.2 0.575 113.1 70.5 -63.4 -9.7 198.6 143.7 164.3 75 89 A G T 3 S- 0 0 20 225,-2.0 -1,-0.3 1,-0.3 226,-0.2 0.614 100.1-140.9 -82.3 -11.8 200.3 144.9 167.4 76 90 A G < - 0 0 0 -3,-2.2 224,-2.7 224,-0.4 2,-0.4 -0.406 27.8 -54.3 86.2-164.3 197.0 144.5 169.3 77 91 A I E -b 35 0A 8 -43,-2.3 -41,-2.0 222,-0.2 2,-0.3 -0.970 41.1-137.4-123.5 128.0 195.5 146.7 172.0 78 92 A R E S+ 0 0 94 -2,-0.4 2,-0.3 -43,-0.2 221,-0.1 -0.596 71.6 8.6 -79.2 137.8 197.2 147.8 175.2 79 93 A G E S- 0 0 9 -2,-0.3 -42,-1.3 -18,-0.1 2,-0.5 -0.686 109.3 -14.8 100.2-151.0 195.0 147.7 178.3 80 94 A I E -bc 37 61A 0 -20,-2.4 -18,-2.8 -2,-0.3 2,-0.5 -0.834 47.2-166.3-103.4 130.9 191.5 146.2 178.7 81 95 A V E -bc 38 62A 0 -44,-3.1 -42,-3.1 -2,-0.5 2,-0.6 -0.964 7.7-161.5-113.7 119.1 189.2 145.3 175.9 82 96 A I E -bc 39 63A 1 -20,-2.5 -18,-2.6 -2,-0.5 2,-0.5 -0.909 3.9-156.7-104.1 119.2 185.6 144.6 176.9 83 97 A S E - c 0 64A 1 -44,-3.1 3,-0.4 -2,-0.6 -18,-0.2 -0.831 5.7-166.1 -94.2 127.6 183.5 142.6 174.4 84 98 A L > + 0 0 10 -20,-2.3 3,-1.9 -2,-0.5 18,-0.2 0.372 56.7 111.5 -94.5 5.7 179.8 143.3 174.8 85 99 A L T 3 S+ 0 0 49 -21,-0.3 -1,-0.2 1,-0.3 19,-0.1 0.601 72.2 55.6 -56.0 -16.2 178.8 140.3 172.6 86 100 A S T 3 S+ 0 0 52 -3,-0.4 2,-2.7 -45,-0.3 -1,-0.3 0.646 80.9 85.9 -92.9 -16.3 177.3 138.3 175.5 87 101 A L < + 0 0 10 -3,-1.9 15,-2.5 1,-0.2 16,-0.8 -0.526 61.4 142.1 -79.1 72.6 174.9 141.0 176.6 88 102 A D + 0 0 108 -2,-2.7 -1,-0.2 14,-0.3 16,-0.1 0.494 9.4 133.4-102.9 4.3 172.6 139.5 174.0 89 103 A H - 0 0 71 -3,-0.2 11,-2.8 10,-0.1 2,-0.3 -0.024 27.8-174.0 -54.9 153.2 169.0 139.6 175.2 90 104 A I E +E 99 0C 38 9,-0.2 2,-0.4 2,-0.0 9,-0.2 -0.932 10.4 174.8-147.8 117.9 166.1 140.8 172.9 91 105 A E E -E 98 0C 123 7,-2.4 7,-2.7 -2,-0.3 2,-0.4 -0.990 14.7-152.5-133.5 141.6 162.6 141.2 174.5 92 106 A V E +E 97 0C 29 -2,-0.4 2,-0.3 5,-0.2 5,-0.2 -0.899 12.2 179.4-117.1 142.5 159.4 142.5 173.1 93 107 A S E > -E 96 0C 90 3,-3.1 3,-2.7 -2,-0.4 2,-0.6 -0.858 65.8 -62.4-141.6 101.0 156.4 144.1 174.9 94 108 A D T 3 S- 0 0 137 -2,-0.3 97,-0.0 1,-0.3 -1,-0.0 -0.443 123.6 -10.8 60.5-107.4 153.6 145.2 172.6 95 109 A D T 3 S+ 0 0 59 -2,-0.6 97,-3.1 -3,-0.1 2,-0.3 0.385 121.4 90.8-102.4 2.1 155.2 147.9 170.4 96 110 A A E < -EF 93 191C 31 -3,-2.7 -3,-3.1 95,-0.2 2,-0.4 -0.786 51.3-171.9-104.2 144.4 158.4 148.1 172.4 97 111 A I E -EF 92 190C 0 93,-2.2 93,-3.2 -2,-0.3 2,-0.4 -0.998 2.7-167.6-133.3 134.0 161.6 146.2 172.0 98 112 A I E -EF 91 189C 54 -7,-2.7 -7,-2.4 -2,-0.4 2,-0.3 -0.947 10.8-179.0-120.2 144.3 164.7 146.1 174.3 99 113 A A E -EF 90 188C 0 89,-2.4 89,-2.4 -2,-0.4 -9,-0.2 -0.995 28.0-116.6-147.9 139.0 168.0 144.6 173.3 100 114 A G E > - 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