==== 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 1FA7 . 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) . 12866.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 182 71.1 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 . 24 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 11 4.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 37 14.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 2.7 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 1 3 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 94 0, 0.0 2,-0.3 0, 0.0 208,-0.1 0.000 360.0 360.0 360.0 173.9 31.1 40.6 14.5 2 2 A R - 0 0 68 206,-0.3 206,-2.5 173,-0.0 2,-0.7 -0.998 360.0 -96.1-160.1 162.8 31.8 38.1 11.8 3 3 A L E +A 207 0A 4 -2,-0.3 180,-0.2 180,-0.3 204,-0.2 -0.734 38.9 178.7 -82.9 114.7 32.6 34.6 10.9 4 4 A L E - 0 0 24 202,-2.6 50,-1.9 -2,-0.7 2,-0.3 0.927 50.3 -33.4 -83.6 -55.0 36.4 34.5 10.3 5 5 A H E -Ab 206 54A 8 201,-0.9 201,-2.8 48,-0.3 2,-0.5 -0.990 42.7-119.6-162.9 169.0 37.2 30.9 9.4 6 6 A T E -Ab 205 55A 0 48,-1.7 50,-2.8 -2,-0.3 2,-0.5 -0.986 29.9-144.3-119.3 123.4 36.6 27.3 9.8 7 7 A M E +Ab 204 56A 11 197,-3.9 196,-2.2 -2,-0.5 197,-0.9 -0.816 21.5 174.0 -95.6 130.2 39.5 25.2 11.2 8 8 A L E -Ab 202 57A 2 48,-2.9 50,-2.3 -2,-0.5 2,-0.4 -0.995 27.7-130.1-131.6 134.8 40.1 21.6 9.9 9 9 A R E - b 0 58A 50 192,-2.0 2,-0.3 -2,-0.4 50,-0.2 -0.723 28.1-160.5 -87.6 135.8 42.9 19.3 10.7 10 10 A V - 0 0 0 48,-3.1 50,-0.4 -2,-0.4 3,-0.2 -0.814 25.1-137.2-116.7 155.5 44.6 17.7 7.7 11 11 A G S S+ 0 0 5 -2,-0.3 2,-0.3 1,-0.3 51,-0.1 0.699 97.4 19.6 -79.9 -21.8 46.8 14.7 7.2 12 12 A D > - 0 0 73 1,-0.1 4,-1.6 46,-0.1 -1,-0.3 -0.884 66.4-156.5-153.8 113.8 49.1 16.4 4.8 13 13 A L H > S+ 0 0 21 -2,-0.3 4,-2.9 1,-0.2 3,-0.2 0.931 92.4 45.0 -57.8 -58.8 49.4 20.2 4.5 14 14 A Q H > S+ 0 0 111 1,-0.2 4,-3.1 2,-0.2 5,-0.2 0.900 111.3 54.0 -57.1 -42.1 50.7 20.6 1.0 15 15 A R H > S+ 0 0 101 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.894 111.8 47.2 -60.0 -35.8 48.3 18.1 -0.4 16 16 A S H X S+ 0 0 0 -4,-1.6 4,-2.3 2,-0.2 5,-0.3 0.933 111.2 48.5 -70.8 -47.3 45.5 20.1 1.2 17 17 A I H X S+ 0 0 8 -4,-2.9 4,-2.4 1,-0.2 5,-0.4 0.985 110.3 53.8 -55.1 -53.8 46.8 23.4 -0.1 18 18 A D H X>S+ 0 0 65 -4,-3.1 4,-1.5 1,-0.2 5,-0.7 0.833 111.4 44.8 -46.0 -46.0 47.1 21.9 -3.5 19 19 A F H X>S+ 0 0 9 -4,-1.7 5,-2.2 -5,-0.2 4,-1.6 0.969 113.8 45.8 -67.3 -56.3 43.5 20.7 -3.5 20 20 A Y H <5S+ 0 0 3 -4,-2.3 6,-2.8 3,-0.2 -2,-0.2 0.811 127.1 30.5 -57.5 -33.3 41.8 23.9 -2.2 21 21 A T H X5S+ 0 0 28 -4,-2.4 4,-1.3 -5,-0.3 -3,-0.2 0.927 126.5 34.7 -90.9 -66.3 43.8 26.0 -4.6 22 22 A K H <5S+ 0 0 145 -4,-1.5 -3,-0.2 -5,-0.4 -2,-0.1 0.765 133.5 28.2 -65.4 -26.3 44.6 24.1 -7.7 23 23 A V T <> +C 39 0A 46 5,-3.3 5,-1.5 -2,-0.4 4,-1.3 -0.824 9.5 179.0-122.9 91.2 54.9 26.4 15.2 35 35 A P T >45S+ 0 0 86 0, 0.0 3,-0.7 0, 0.0 -1,-0.2 0.943 80.1 57.7 -55.5 -48.3 58.0 24.6 16.2 36 36 A E T 345S+ 0 0 108 1,-0.3 -2,-0.1 2,-0.1 0, 0.0 0.920 119.2 28.0 -48.0 -57.0 57.1 24.6 20.0 37 37 A Y T 345S- 0 0 144 2,-0.1 -1,-0.3 23,-0.0 -3,-0.0 0.448 108.1-121.5 -89.8 1.0 53.8 22.7 19.5 38 38 A K T <<5 + 0 0 137 -4,-1.3 23,-1.8 -3,-0.7 2,-0.3 0.927 67.9 115.5 60.7 53.0 54.9 20.8 16.4 39 39 A Y E < -CD 34 60A 60 -5,-1.5 -5,-3.3 21,-0.3 2,-0.3 -0.986 47.9-148.5-150.4 156.7 52.3 22.0 13.9 40 40 A S E -CD 33 59A 14 19,-3.4 19,-3.2 -2,-0.3 2,-0.3 -0.937 12.4-158.2-127.1 146.7 51.8 24.0 10.7 41 41 A L E -CD 32 58A 18 -9,-4.0 -9,-2.7 -2,-0.3 2,-0.3 -0.947 10.1-178.0-130.1 154.0 49.0 26.1 9.5 42 42 A A E -CD 31 57A 0 15,-2.0 15,-2.8 -2,-0.3 2,-0.6 -0.982 14.3-150.8-148.9 129.2 47.7 27.4 6.2 43 43 A F E -CD 30 56A 5 -13,-3.7 -14,-2.5 -2,-0.3 -13,-1.3 -0.906 18.4-175.6-105.7 121.4 44.8 29.6 5.5 44 44 A V E +CD 28 55A 0 11,-2.3 11,-2.8 -2,-0.6 2,-0.3 -0.915 16.6 132.7-117.1 144.1 43.1 29.2 2.1 45 45 A G E -C 27 0A 3 -18,-2.2 -18,-2.6 -2,-0.4 9,-0.1 -0.993 59.2-104.3-173.5 174.6 40.3 31.2 0.6 46 46 A Y S S+ 0 0 39 7,-0.3 8,-0.1 -2,-0.3 -1,-0.1 0.581 98.3 6.1 -87.5 -15.5 38.7 33.1 -2.2 47 47 A G S S- 0 0 3 6,-0.2 2,-0.1 -20,-0.1 -20,-0.1 -0.860 100.0 -49.9-151.9-174.7 39.4 36.6 -0.8 48 48 A P >> - 0 0 54 0, 0.0 4,-2.1 0, 0.0 3,-2.0 -0.431 43.4-127.5 -69.2 137.8 41.1 38.5 1.9 49 49 A E T 34 S+ 0 0 46 1,-0.3 5,-0.1 2,-0.2 -3,-0.0 0.785 108.4 65.4 -52.7 -31.8 40.5 37.3 5.5 50 50 A T T 34 S+ 0 0 104 1,-0.2 -1,-0.3 3,-0.0 3,-0.1 0.751 112.8 30.2 -63.1 -28.2 39.6 40.9 6.4 51 51 A E T <4 S+ 0 0 126 -3,-2.0 2,-0.3 1,-0.2 -2,-0.2 0.693 123.4 21.4-107.2 -25.1 36.6 40.7 4.1 52 52 A E S < S- 0 0 49 -4,-2.1 2,-0.2 130,-0.1 -1,-0.2 -0.922 76.7 -88.7-145.3 172.4 35.5 37.1 4.2 53 53 A A + 0 0 3 -2,-0.3 80,-0.4 80,-0.2 -7,-0.3 -0.528 46.5 176.9 -76.6 141.2 35.4 33.7 5.9 54 54 A V E -b 5 0A 1 -50,-1.9 -48,-1.7 -2,-0.2 2,-0.4 -0.677 29.5 -96.3-133.0-174.6 38.2 31.4 4.9 55 55 A I E -bD 6 44A 2 -11,-2.8 -11,-2.3 -50,-0.2 2,-0.6 -0.937 22.2-155.8-114.4 137.1 39.5 27.9 5.8 56 56 A E E -bD 7 43A 17 -50,-2.8 -48,-2.9 -2,-0.4 2,-0.5 -0.956 10.8-164.6-111.7 115.4 42.3 27.2 8.3 57 57 A L E -bD 8 42A 0 -15,-2.8 -15,-2.0 -2,-0.6 2,-0.4 -0.872 4.9-161.6-101.2 133.8 44.0 23.9 7.7 58 58 A T E -bD 9 41A 9 -50,-2.3 -48,-3.1 -2,-0.5 2,-0.5 -0.969 7.5-170.1-120.3 134.2 46.1 22.5 10.5 59 59 A Y E - D 0 40A 57 -19,-3.2 -19,-3.4 -2,-0.4 2,-0.7 -0.979 8.7-156.9-126.6 116.6 48.8 19.9 10.2 60 60 A N E > - D 0 39A 43 -2,-0.5 3,-2.6 -50,-0.4 -21,-0.3 -0.823 37.2-104.8 -92.5 116.6 50.3 18.4 13.3 61 61 A W T 3 S+ 0 0 92 -23,-1.8 3,-0.1 -2,-0.7 -1,-0.1 -0.161 103.1 11.7 -45.4 128.9 53.7 17.1 12.5 62 62 A G T 3 S+ 0 0 65 1,-0.2 2,-0.6 -51,-0.1 -1,-0.3 0.456 100.5 112.6 81.8 2.9 53.7 13.3 12.2 63 63 A V < + 0 0 53 -3,-2.6 -3,-0.3 1,-0.1 -1,-0.2 -0.923 28.2 160.6-113.1 113.4 50.0 13.1 12.3 64 64 A D + 0 0 118 -2,-0.6 2,-0.3 1,-0.2 -53,-0.2 0.490 60.0 43.8-109.6 -3.9 48.5 11.9 9.0 65 65 A K - 0 0 164 -55,-0.1 2,-0.2 -54,-0.1 -1,-0.2 -1.000 54.0-178.4-147.3 144.5 45.0 10.8 10.1 66 66 A Y - 0 0 33 -2,-0.3 2,-0.7 51,-0.2 3,-0.1 -0.767 36.5-101.9-129.0 175.1 42.1 11.9 12.3 67 67 A E - 0 0 140 -2,-0.2 133,-1.9 1,-0.2 134,-1.8 -0.911 25.6-160.3-106.0 112.2 38.8 10.6 13.4 68 68 A L - 0 0 77 -2,-0.7 4,-0.4 131,-0.2 134,-0.3 0.813 24.3-169.8 -60.9 -36.9 36.1 12.4 11.4 69 69 A G - 0 0 27 1,-0.2 129,-0.2 2,-0.1 -1,-0.1 -0.108 33.9 -87.7 70.6-174.9 33.3 11.6 13.8 70 70 A T S S+ 0 0 62 127,-2.0 128,-0.2 69,-0.0 -1,-0.2 0.371 107.0 70.5-116.9 1.5 29.6 12.1 13.1 71 71 A A S S+ 0 0 5 126,-1.8 68,-2.2 -3,-0.2 127,-0.1 0.931 76.1 81.4 -85.6 -51.2 29.0 15.7 14.2 72 72 A Y E -H 138 0B 8 -4,-0.4 66,-0.2 125,-0.3 125,-0.1 -0.323 55.8-174.9 -59.6 133.7 30.8 17.8 11.6 73 73 A G E - 0 0 5 64,-2.1 47,-0.4 1,-0.3 2,-0.3 0.875 35.5 -88.0 -92.2 -81.0 28.8 18.3 8.5 74 74 A H E -H 137 0B 11 63,-1.0 63,-3.6 45,-0.1 2,-0.4 -0.970 26.2 -95.7-176.0-177.7 30.6 20.1 5.7 75 75 A I E -Hi 136 121B 4 45,-1.4 47,-2.2 -2,-0.3 2,-0.4 -0.980 31.1-146.6-120.7 132.4 31.6 23.3 4.2 76 76 A A E -Hi 135 122B 0 59,-2.8 58,-2.3 -2,-0.4 59,-1.2 -0.885 15.8-170.1-103.2 133.4 29.5 24.7 1.3 77 77 A L E -Hi 133 123B 1 45,-2.9 47,-2.7 -2,-0.4 2,-0.3 -0.923 26.3-118.1-120.1 145.8 31.3 26.7 -1.4 78 78 A S E - i 0 124B 12 54,-3.0 2,-0.4 -2,-0.3 54,-0.3 -0.667 37.9-155.2 -79.0 139.4 29.8 28.7 -4.2 79 79 A V - 0 0 14 45,-3.1 3,-0.3 -2,-0.3 47,-0.3 -0.935 23.2-150.8-122.8 143.0 31.0 27.2 -7.6 80 80 A D S S+ 0 0 124 -2,-0.4 2,-0.3 1,-0.3 -1,-0.1 0.950 96.3 5.0 -69.7 -47.3 31.4 28.7 -11.1 81 81 A N > - 0 0 81 1,-0.1 4,-2.8 2,-0.0 -1,-0.3 -0.855 65.4-171.9-140.7 97.2 30.7 25.4 -12.9 82 82 A A H > S+ 0 0 0 -2,-0.3 4,-2.6 -3,-0.3 5,-0.2 0.925 87.5 53.1 -57.1 -47.6 29.8 22.6 -10.7 83 83 A A H > S+ 0 0 52 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.947 113.1 43.3 -52.2 -54.4 29.9 20.0 -13.5 84 84 A E H > S+ 0 0 93 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.912 110.7 54.2 -59.9 -47.5 33.5 21.1 -14.4 85 85 A A H X S+ 0 0 14 -4,-2.8 4,-3.5 1,-0.2 5,-0.2 0.907 106.0 53.9 -56.1 -41.5 34.7 21.3 -10.8 86 86 A C H X S+ 0 0 1 -4,-2.6 4,-2.8 -5,-0.2 -1,-0.2 0.916 109.1 49.1 -58.0 -43.6 33.5 17.7 -10.3 87 87 A E H X S+ 0 0 86 -4,-1.7 4,-3.0 2,-0.2 5,-0.2 0.952 113.2 45.4 -60.8 -50.2 35.5 16.7 -13.3 88 88 A K H X S+ 0 0 79 -4,-2.8 4,-1.0 1,-0.2 -2,-0.2 0.932 114.8 48.2 -58.1 -47.8 38.6 18.5 -11.9 89 89 A I H < S+ 0 0 0 -4,-3.5 3,-0.3 -5,-0.2 -1,-0.2 0.892 113.1 50.6 -59.7 -39.2 38.0 17.1 -8.5 90 90 A R H >< S+ 0 0 98 -4,-2.8 3,-1.2 -5,-0.2 -2,-0.2 0.957 113.7 40.1 -63.9 -55.7 37.6 13.7 -10.1 91 91 A Q H 3< S+ 0 0 133 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.484 110.7 61.6 -75.9 -2.9 40.7 13.6 -12.2 92 92 A N T 3< S- 0 0 84 -4,-1.0 2,-0.5 -3,-0.3 -1,-0.3 0.157 122.3 -93.3-110.1 19.2 42.7 15.2 -9.5 93 93 A G S < S+ 0 0 62 -3,-1.2 -3,-0.1 1,-0.3 -4,-0.1 -0.508 88.0 110.9 110.1 -64.1 42.3 12.4 -6.9 94 94 A G - 0 0 11 -2,-0.5 -1,-0.3 -6,-0.1 2,-0.3 0.238 64.1-113.7 -41.9 164.7 39.3 13.6 -4.8 95 95 A N E -J 114 0B 92 19,-0.8 19,-2.1 20,-0.2 2,-0.7 -0.780 8.6-140.9-108.5 151.7 35.9 11.8 -4.9 96 96 A V E +J 113 0B 24 -2,-0.3 17,-0.3 17,-0.2 3,-0.2 -0.925 20.1 176.0-110.9 105.9 32.6 13.0 -6.2 97 97 A T E S+ 0 0 73 15,-1.2 2,-0.3 -2,-0.7 16,-0.2 0.634 77.1 25.5 -85.9 -13.7 29.9 11.8 -3.8 98 98 A R E S-J 112 0B 78 14,-2.2 14,-1.8 3,-0.0 -1,-0.3 -0.807 85.0-132.4-152.2 103.8 27.1 13.6 -5.6 99 99 A E E - 0 0 96 -2,-0.3 11,-0.2 -3,-0.2 -16,-0.1 -0.204 41.9 -85.0 -55.9 146.9 27.4 14.4 -9.3 100 100 A A E S+ 0 0 30 -18,-0.2 11,-0.2 -17,-0.1 -1,-0.1 -0.249 74.6 122.9 -56.2 134.7 26.5 17.9 -10.4 101 101 A G E -J 110 0B 16 9,-1.3 9,-3.1 -3,-0.1 2,-0.1 -0.936 64.6 -63.3 179.7 168.1 22.8 18.3 -10.9 102 102 A P E -J 109 0B 79 0, 0.0 7,-0.3 0, 0.0 6,-0.2 -0.383 60.6-104.0 -68.3 146.7 19.8 20.4 -9.8 103 103 A V > - 0 0 53 5,-2.1 3,-2.2 1,-0.1 5,-0.1 -0.441 46.8 -83.6 -73.0 144.6 18.8 20.0 -6.2 104 104 A K T 3 S+ 0 0 128 1,-0.3 -1,-0.1 -2,-0.2 3,-0.1 -0.176 116.8 6.3 -49.3 127.2 15.8 17.9 -5.4 105 105 A G T 3 S+ 0 0 93 1,-0.3 -1,-0.3 -3,-0.1 2,-0.2 0.718 127.8 68.5 68.7 22.5 12.7 20.0 -5.7 106 106 A G S < S- 0 0 37 -3,-2.2 -1,-0.3 2,-0.1 3,-0.0 -0.757 77.0-125.0-148.0-165.4 14.7 22.8 -7.2 107 107 A T + 0 0 123 -2,-0.2 2,-0.1 -3,-0.1 -1,-0.1 0.581 67.0 113.8-123.5 -28.6 16.7 24.1 -10.1 108 108 A T - 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