==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 12-JUL-00 1FA8 . COMPND 2 MOLECULE: GLYOXALASE I; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR M.M.HE,S.L.CLUGSTON,J.F.HONEK,B.W.MATTHEWS . 256 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13004.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 183 71.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 23 9.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 76 29.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 1.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.8 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 . 26 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 10 3.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 36 14.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 3.1 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 1 3 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 0 0 0 6 2 2 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 . 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 1 A M 0 0 90 0, 0.0 2,-0.3 0, 0.0 208,-0.1 0.000 360.0 360.0 360.0 149.3 6.3 40.3 38.1 2 2 A R - 0 0 68 206,-0.3 206,-2.5 173,-0.0 2,-0.6 -0.990 360.0 -97.5-156.9 160.8 7.0 38.0 35.3 3 3 A L E +A 207 0A 13 -2,-0.3 204,-0.2 180,-0.3 180,-0.2 -0.717 37.8 179.8 -81.2 116.7 7.8 34.4 34.4 4 4 A L E - 0 0 24 202,-2.7 50,-2.3 -2,-0.6 2,-0.3 0.947 50.5 -37.0 -85.5 -57.2 11.5 34.3 33.9 5 5 A H E -Ab 206 54A 8 201,-1.1 201,-2.9 48,-0.3 2,-0.5 -0.990 39.8-120.7-163.5 168.8 12.3 30.7 33.0 6 6 A T E -Ab 205 55A 0 48,-1.5 50,-2.8 -2,-0.3 2,-0.5 -0.985 31.5-144.3-116.8 124.7 11.6 27.0 33.4 7 7 A M E +Ab 204 56A 13 197,-3.5 196,-2.1 -2,-0.5 197,-1.2 -0.842 19.2 179.7 -99.4 129.9 14.5 24.9 34.6 8 8 A L E -Ab 202 57A 0 48,-2.6 50,-2.4 -2,-0.5 2,-0.4 -0.968 24.9-129.5-124.6 139.0 15.1 21.4 33.3 9 9 A R E - b 0 58A 68 192,-1.7 2,-0.3 -2,-0.4 50,-0.2 -0.742 29.1-166.6 -89.7 137.5 17.9 19.0 34.2 10 10 A V - 0 0 0 48,-3.2 50,-0.5 -2,-0.4 3,-0.2 -0.898 27.7-140.7-125.3 154.4 19.6 17.4 31.2 11 11 A G S S+ 0 0 6 -2,-0.3 2,-0.3 1,-0.3 51,-0.1 0.612 96.2 26.6 -85.4 -13.9 22.0 14.5 30.8 12 12 A D > - 0 0 70 1,-0.1 4,-2.1 46,-0.1 -1,-0.3 -0.833 65.8-161.4-153.3 105.0 24.1 16.2 28.2 13 13 A L H > S+ 0 0 24 -2,-0.3 4,-3.1 1,-0.2 5,-0.2 0.932 91.3 43.1 -53.2 -58.4 24.4 20.0 28.0 14 14 A Q H > S+ 0 0 104 1,-0.2 4,-3.4 2,-0.2 5,-0.2 0.907 111.3 55.5 -59.0 -43.1 25.7 20.4 24.5 15 15 A R H > S+ 0 0 103 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.909 112.2 44.3 -57.1 -40.8 23.3 17.9 23.1 16 16 A S H X S+ 0 0 0 -4,-2.1 4,-2.5 2,-0.2 5,-0.3 0.936 112.1 51.1 -68.7 -46.6 20.4 19.9 24.7 17 17 A I H X S+ 0 0 9 -4,-3.1 4,-2.5 1,-0.2 5,-0.4 0.937 109.4 52.2 -54.9 -48.0 21.8 23.2 23.5 18 18 A D H X>S+ 0 0 55 -4,-3.4 4,-1.7 1,-0.2 5,-0.9 0.905 110.8 47.8 -55.3 -45.3 22.1 21.8 20.0 19 19 A F H X>S+ 0 0 5 -4,-1.8 5,-1.9 -5,-0.2 4,-1.1 0.957 113.8 43.4 -61.6 -55.1 18.5 20.6 20.0 20 20 A Y H <5S+ 0 0 2 -4,-2.5 6,-2.9 3,-0.2 -1,-0.2 0.863 125.6 34.0 -61.7 -35.9 16.9 23.8 21.3 21 21 A T H X5S+ 0 0 26 -4,-2.5 4,-1.3 -5,-0.3 -3,-0.2 0.967 126.9 30.5 -83.8 -65.9 18.9 26.0 19.0 22 22 A K H <5S+ 0 0 141 -4,-1.7 -3,-0.2 -5,-0.4 -2,-0.1 0.843 133.6 30.3 -65.5 -37.3 19.5 24.1 15.8 23 23 A V T <> +C 39 0A 39 5,-2.7 5,-1.5 -2,-0.3 4,-1.3 -0.794 10.9 176.1-132.7 91.1 30.0 26.3 38.7 35 35 A P T 45S+ 0 0 93 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 0.865 79.2 59.7 -60.6 -39.0 33.1 24.4 39.6 36 36 A E T 45S+ 0 0 145 1,-0.2 -2,-0.0 -3,-0.1 0, 0.0 0.923 120.0 25.2 -57.0 -48.5 32.3 24.5 43.3 37 37 A Y T 45S- 0 0 126 2,-0.1 -1,-0.2 -3,-0.1 24,-0.1 0.418 108.1-120.6 -99.2 0.6 29.1 22.5 42.9 38 38 A K T <5 + 0 0 132 -4,-1.3 23,-1.9 1,-0.2 2,-0.3 0.949 66.7 115.3 60.3 61.0 30.0 20.8 39.7 39 39 A Y E < -CD 34 60A 62 -5,-1.5 -5,-2.7 21,-0.3 2,-0.4 -0.985 48.0-145.9-153.8 157.9 27.3 21.9 37.3 40 40 A S E -CD 33 59A 4 19,-3.0 19,-2.9 -2,-0.3 2,-0.3 -0.978 14.0-154.3-129.3 140.0 26.9 23.9 34.1 41 41 A L E -CD 32 58A 22 -9,-3.0 -9,-2.0 -2,-0.4 2,-0.4 -0.883 9.6-176.3-118.4 149.5 24.0 26.1 33.0 42 42 A A E -CD 31 57A 0 15,-2.1 15,-3.8 -2,-0.3 2,-0.5 -0.996 10.7-155.8-143.8 134.5 22.6 27.1 29.7 43 43 A F E +CD 30 56A 8 -13,-2.8 -14,-2.8 -2,-0.4 -13,-1.1 -0.953 16.8 179.0-113.1 121.9 19.8 29.5 28.9 44 44 A V E +CD 28 55A 0 11,-2.5 11,-3.1 -2,-0.5 2,-0.3 -0.951 14.3 130.5-124.4 145.4 18.0 29.2 25.6 45 45 A G E -C 27 0A 3 -18,-1.7 -18,-2.9 -2,-0.4 9,-0.1 -0.963 60.1 -97.9-170.3-176.2 15.1 31.1 24.2 46 46 A Y S S+ 0 0 44 7,-0.4 8,-0.1 -2,-0.3 -18,-0.1 0.512 99.4 5.0 -97.1 -8.6 13.5 33.1 21.4 47 47 A G S S- 0 0 11 6,-0.2 -20,-0.1 -20,-0.1 5,-0.1 -0.924 100.3 -48.5-160.4 178.6 14.4 36.6 22.7 48 48 A P >> - 0 0 64 0, 0.0 4,-1.7 0, 0.0 3,-1.6 -0.255 44.5-125.3 -62.8 143.9 16.2 38.4 25.5 49 49 A E T 34 S+ 0 0 50 1,-0.3 5,-0.1 2,-0.2 -3,-0.0 0.801 108.4 66.3 -55.9 -32.1 15.7 37.3 29.1 50 50 A T T 34 S+ 0 0 105 1,-0.2 -1,-0.3 3,-0.0 3,-0.1 0.788 112.3 31.0 -61.5 -29.5 14.8 40.9 29.9 51 51 A E T <4 S+ 0 0 129 -3,-1.6 2,-0.3 1,-0.2 -2,-0.2 0.636 122.7 19.9-106.4 -20.3 11.7 40.7 27.7 52 52 A E S < S- 0 0 51 -4,-1.7 -1,-0.2 -5,-0.1 2,-0.2 -0.973 76.0 -89.7-151.6 167.9 10.5 37.1 27.9 53 53 A A + 0 0 5 -2,-0.3 -7,-0.4 80,-0.2 80,-0.3 -0.459 45.3 178.9 -73.6 144.1 10.5 33.7 29.6 54 54 A V E -b 5 0A 1 -50,-2.3 -48,-1.5 -2,-0.2 2,-0.4 -0.692 29.3 -96.5-132.6-172.8 13.2 31.2 28.5 55 55 A I E -bD 6 44A 1 -11,-3.1 -11,-2.5 -50,-0.2 2,-0.6 -0.927 24.3-152.8-113.3 135.9 14.4 27.8 29.3 56 56 A E E -bD 7 43A 15 -50,-2.8 -48,-2.6 -2,-0.4 2,-0.5 -0.935 10.1-159.7-109.4 119.0 17.3 27.0 31.7 57 57 A L E -bD 8 42A 0 -15,-3.8 -15,-2.1 -2,-0.6 2,-0.5 -0.861 6.0-161.9-100.8 127.8 19.2 23.8 31.1 58 58 A T E -bD 9 41A 9 -50,-2.4 -48,-3.2 -2,-0.5 2,-0.5 -0.944 8.1-172.3-116.6 128.9 21.1 22.3 33.9 59 59 A Y E - D 0 40A 55 -19,-2.9 -19,-3.0 -2,-0.5 2,-0.6 -0.975 9.6-156.9-120.3 120.5 23.9 19.8 33.6 60 60 A N E > - D 0 39A 46 -2,-0.5 3,-2.7 -50,-0.5 -21,-0.3 -0.869 37.1-103.2 -96.4 119.4 25.3 18.2 36.7 61 61 A W T 3 S+ 0 0 103 -23,-1.9 3,-0.1 -2,-0.6 -1,-0.0 -0.159 102.8 6.3 -47.2 121.2 28.8 16.9 36.0 62 62 A G T 3 S+ 0 0 65 1,-0.2 2,-0.7 -51,-0.1 -1,-0.3 0.415 100.7 114.1 88.0 -2.4 28.8 13.1 35.6 63 63 A V < + 0 0 55 -3,-2.7 -3,-0.4 1,-0.1 -1,-0.2 -0.902 28.1 161.3-105.0 110.3 25.0 12.9 35.8 64 64 A D + 0 0 114 -2,-0.7 2,-0.3 1,-0.1 -53,-0.3 0.395 58.6 43.5-111.0 5.0 23.5 11.7 32.5 65 65 A K - 0 0 159 -55,-0.1 2,-0.3 -54,-0.1 -1,-0.1 -0.996 54.9-179.2-152.0 144.0 20.1 10.5 33.5 66 66 A Y - 0 0 35 -2,-0.3 2,-0.7 51,-0.2 135,-0.1 -0.824 36.6-101.3-132.6 173.2 17.2 11.5 35.8 67 67 A E - 0 0 146 -2,-0.3 133,-2.5 1,-0.2 134,-1.7 -0.894 26.6-158.5-102.6 111.5 13.8 10.3 36.8 68 68 A L - 0 0 66 -2,-0.7 4,-0.4 131,-0.2 134,-0.3 0.819 24.3-165.4 -56.6 -39.8 11.1 12.1 34.8 69 69 A G - 0 0 29 1,-0.2 129,-0.2 2,-0.1 -1,-0.1 -0.214 31.0 -93.1 77.5-175.2 8.3 11.4 37.2 70 70 A T S S+ 0 0 62 127,-2.8 128,-0.2 69,-0.0 -1,-0.2 0.391 106.2 71.8-121.3 -1.3 4.6 11.9 36.5 71 71 A A S S+ 0 0 5 126,-1.8 68,-2.2 -3,-0.2 127,-0.2 0.949 76.5 79.0 -80.1 -56.3 4.1 15.4 37.7 72 72 A Y E -H 138 0B 9 -4,-0.4 66,-0.2 126,-0.3 125,-0.1 -0.338 57.1-174.2 -59.9 129.6 5.8 17.6 35.1 73 73 A G E - 0 0 3 64,-2.1 47,-0.4 1,-0.3 2,-0.3 0.925 34.6 -87.1 -90.1 -79.1 3.8 18.0 31.9 74 74 A H E -H 137 0B 14 63,-1.2 63,-3.4 45,-0.1 2,-0.4 -0.976 26.1 -95.9-177.5-177.1 5.6 19.8 29.2 75 75 A I E -Hi 136 121B 3 45,-1.3 47,-2.7 -2,-0.3 2,-0.4 -0.981 30.5-149.4-123.1 133.4 6.5 23.1 27.6 76 76 A A E -Hi 135 122B 0 59,-2.7 58,-2.5 -2,-0.4 59,-1.4 -0.896 15.9-175.9-107.0 138.9 4.5 24.4 24.7 77 77 A L E -Hi 133 123B 0 45,-2.9 47,-2.8 -2,-0.4 56,-0.2 -0.958 27.8-115.7-130.2 150.1 6.1 26.5 22.0 78 78 A S E - i 0 124B 8 54,-2.6 2,-0.4 -2,-0.3 47,-0.2 -0.588 34.2-156.4 -81.9 147.9 4.7 28.3 19.0 79 79 A V - 0 0 8 45,-2.1 47,-0.5 -2,-0.2 3,-0.4 -0.992 22.3-147.8-131.3 139.7 5.9 27.0 15.7 80 80 A D S S+ 0 0 126 -2,-0.4 2,-0.3 1,-0.3 -1,-0.1 0.916 98.2 10.0 -66.0 -43.9 6.2 28.6 12.3 81 81 A N > - 0 0 78 1,-0.1 4,-3.0 2,-0.0 -1,-0.3 -0.843 65.2-171.1-142.8 99.2 5.6 25.3 10.5 82 82 A A H > S+ 0 0 0 -3,-0.4 4,-2.6 -2,-0.3 5,-0.2 0.932 88.9 47.9 -54.8 -53.2 4.5 22.3 12.6 83 83 A A H > S+ 0 0 54 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.957 114.7 46.6 -53.8 -53.0 4.8 19.8 9.9 84 84 A E H > S+ 0 0 87 1,-0.2 4,-2.5 2,-0.2 5,-0.3 0.933 110.7 52.7 -58.0 -45.1 8.3 21.0 8.9 85 85 A A H X S+ 0 0 10 -4,-3.0 4,-2.6 1,-0.2 -1,-0.2 0.894 105.4 55.0 -59.4 -39.7 9.4 21.1 12.6 86 86 A C H X S+ 0 0 1 -4,-2.6 4,-3.3 2,-0.2 -1,-0.2 0.926 109.0 48.0 -59.8 -42.9 8.3 17.5 13.1 87 87 A E H X S+ 0 0 91 -4,-1.9 4,-2.5 2,-0.2 -2,-0.2 0.965 111.8 48.5 -61.9 -50.8 10.5 16.4 10.2 88 88 A K H < S+ 0 0 82 -4,-2.5 -1,-0.2 1,-0.2 6,-0.2 0.908 115.9 44.4 -55.8 -41.9 13.5 18.3 11.4 89 89 A I H ><>S+ 0 0 0 -4,-2.6 3,-2.4 -5,-0.3 5,-1.9 0.957 107.9 59.2 -67.2 -46.8 13.0 16.9 14.8 90 90 A R H 3<5S+ 0 0 88 -4,-3.3 3,-0.3 1,-0.3 -2,-0.2 0.879 114.1 36.4 -46.4 -48.4 12.4 13.5 13.4 91 91 A Q T 3<5S+ 0 0 149 -4,-2.5 -1,-0.3 1,-0.2 -2,-0.2 -0.048 110.9 64.8-100.6 32.7 15.8 13.4 11.8 92 92 A N T < 5S- 0 0 91 -3,-2.4 -1,-0.2 2,-0.2 -2,-0.1 -0.192 123.1 -70.1-151.7 53.8 17.6 15.3 14.5 93 93 A G T 5S+ 0 0 65 -3,-0.3 2,-0.2 1,-0.2 -3,-0.1 0.375 100.2 106.8 77.5 0.2 17.8 13.3 17.7 94 94 A G < - 0 0 8 -5,-1.9 2,-0.4 -6,-0.2 -1,-0.2 -0.565 59.5-131.7-110.5 172.7 14.1 13.7 18.6 95 95 A N E -J 114 0B 91 19,-1.1 19,-1.8 -2,-0.2 2,-0.8 -0.976 12.0-141.5-122.4 132.8 10.9 11.6 18.7 96 96 A V E +J 113 0B 25 -2,-0.4 17,-0.3 17,-0.2 3,-0.2 -0.815 23.2 172.3 -96.9 105.7 7.5 12.7 17.3 97 97 A T E S+ 0 0 79 15,-1.2 2,-0.3 -2,-0.8 16,-0.2 0.711 75.9 25.7 -85.7 -20.4 4.8 11.5 19.6 98 98 A R E S-J 112 0B 81 14,-2.2 14,-2.0 3,-0.0 -1,-0.3 -0.840 85.3-132.6-148.0 103.8 2.0 13.2 17.9 99 99 A E E - 0 0 96 -2,-0.3 11,-0.2 -3,-0.2 2,-0.1 -0.129 41.5 -84.1 -53.1 150.5 2.3 14.1 14.2 100 100 A A E S+ 0 0 33 -18,-0.1 11,-0.2 -17,-0.1 -1,-0.2 -0.349 74.3 124.6 -61.5 132.1 1.3 17.6 13.1 101 101 A G E -J 110 0B 15 9,-2.1 9,-2.5 -3,-0.1 3,-0.1 -0.932 63.4 -62.0-178.9 161.0 -2.4 18.0 12.6 102 102 A P E -J 109 0B 76 0, 0.0 7,-0.3 0, 0.0 6,-0.2 -0.170 60.6-105.4 -54.9 142.1 -5.4 20.0 13.6 103 103 A V > - 0 0 51 5,-2.6 3,-2.3 1,-0.1 2,-0.2 -0.314 46.2 -83.5 -68.4 154.5 -6.3 19.8 17.2 104 104 A K T 3 S+ 0 0 138 1,-0.3 -1,-0.1 -3,-0.1 3,-0.1 -0.406 117.5 6.6 -62.0 121.5 -9.3 17.7 18.3 105 105 A G T 3 S+ 0 0 93 1,-0.3 -1,-0.3 -2,-0.2 2,-0.2 0.553 128.7 62.0 82.2 7.8 -12.4 19.8 17.9 106 106 A G S < S- 0 0 39 -3,-2.3 -1,-0.3 2,-0.1 3,-0.0 -0.615 76.7-122.6-140.7-160.1 -10.5 22.6 16.2 107 107 A T + 0 0 121 -2,-0.2 -1,-0.1 -3,-0.1 -3,-0.1 0.506 67.2 116.5-127.2 -25.6 -8.3 23.7 13.3 108 108 A T - 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