==== 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 1FA5 . 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) . 12794.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 185 72.3 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 . 25 9.8 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 . 38 14.8 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 0 4 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 0.000 360.0 360.0 360.0 147.8 33.5 40.6 32.1 2 2 A R - 0 0 73 206,-0.2 206,-2.3 173,-0.0 2,-0.6 -0.988 360.0-102.4-152.7 159.6 32.8 38.3 34.9 3 3 A L E +A 207 0A 10 -2,-0.3 204,-0.2 180,-0.3 180,-0.2 -0.753 38.8 178.9 -83.3 116.1 32.2 34.7 35.8 4 4 A L E - 0 0 22 202,-2.8 50,-1.9 -2,-0.6 2,-0.3 0.914 48.8 -34.5 -86.2 -55.1 28.4 34.5 36.4 5 5 A H E -Ab 206 54A 9 201,-0.9 201,-3.0 48,-0.3 2,-0.4 -0.980 41.0-123.0-164.5 168.5 27.5 30.9 37.3 6 6 A T E -Ab 205 55A 1 48,-1.5 50,-2.5 -2,-0.3 2,-0.5 -0.984 30.2-142.1-119.8 128.3 28.2 27.2 36.8 7 7 A M E +Ab 204 56A 11 197,-4.1 196,-2.3 -2,-0.4 197,-1.0 -0.860 19.5 179.6-102.6 131.7 25.3 25.1 35.7 8 8 A L E -Ab 202 57A 1 48,-2.4 50,-2.2 -2,-0.5 2,-0.4 -0.987 24.4-131.7-126.8 135.2 24.7 21.5 37.0 9 9 A R E - b 0 58A 69 192,-1.8 2,-0.3 -2,-0.4 50,-0.2 -0.726 29.2-164.5 -87.8 134.4 21.9 19.2 36.0 10 10 A V - 0 0 0 48,-3.0 50,-0.4 -2,-0.4 3,-0.2 -0.873 27.4-137.4-122.3 155.7 20.2 17.6 39.0 11 11 A G S S+ 0 0 5 -2,-0.3 2,-0.3 1,-0.3 51,-0.1 0.650 96.7 24.0 -82.8 -17.2 17.9 14.7 39.5 12 12 A D > - 0 0 71 1,-0.1 4,-2.0 46,-0.1 -1,-0.3 -0.846 66.0-158.2-154.3 108.4 15.6 16.4 42.0 13 13 A L H > S+ 0 0 22 -2,-0.3 4,-2.6 1,-0.2 5,-0.2 0.924 92.3 42.7 -53.1 -57.6 15.3 20.2 42.2 14 14 A Q H > S+ 0 0 114 1,-0.2 4,-3.4 2,-0.2 5,-0.2 0.907 111.1 55.8 -60.3 -42.5 14.0 20.6 45.7 15 15 A R H > S+ 0 0 99 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.892 111.5 44.9 -57.5 -39.8 16.4 18.1 47.1 16 16 A S H X S+ 0 0 0 -4,-2.0 4,-2.9 2,-0.2 5,-0.3 0.921 112.7 50.0 -70.6 -43.8 19.3 20.0 45.6 17 17 A I H X S+ 0 0 9 -4,-2.6 4,-2.7 1,-0.2 5,-0.4 0.941 109.9 51.7 -56.7 -49.3 18.0 23.4 46.8 18 18 A D H X>S+ 0 0 58 -4,-3.4 4,-1.7 1,-0.2 5,-0.9 0.901 112.0 47.8 -53.5 -45.5 17.6 21.9 50.2 19 19 A F H X>S+ 0 0 6 -4,-1.7 5,-2.0 -5,-0.2 4,-1.2 0.960 113.5 43.6 -62.7 -56.4 21.2 20.8 50.2 20 20 A Y H <5S+ 0 0 3 -4,-2.9 6,-2.7 3,-0.2 -2,-0.2 0.885 126.1 32.9 -58.9 -39.9 22.8 24.0 48.9 21 21 A T H X5S+ 0 0 24 -4,-2.7 4,-1.4 -5,-0.3 -3,-0.2 0.975 126.7 32.7 -81.4 -64.7 20.8 26.2 51.2 22 22 A K H <5S+ 0 0 144 -4,-1.7 -3,-0.2 -5,-0.4 -2,-0.1 0.867 132.9 28.9 -63.4 -40.2 20.1 24.2 54.4 23 23 A V T <> +C 39 0A 36 5,-3.0 4,-1.5 -2,-0.3 5,-1.5 -0.830 10.3 178.8-133.4 93.5 9.9 26.4 31.4 35 35 A P T 45S+ 0 0 91 0, 0.0 -1,-0.1 0, 0.0 5,-0.0 0.875 79.8 58.0 -59.8 -42.7 6.7 24.6 30.5 36 36 A E T 45S+ 0 0 102 1,-0.2 -2,-0.1 2,-0.1 0, 0.0 0.962 120.9 26.5 -54.5 -55.7 7.5 24.6 26.8 37 37 A Y T 45S- 0 0 148 2,-0.1 -1,-0.2 -4,-0.0 -3,-0.0 0.505 107.0-123.2 -90.7 -1.9 10.7 22.7 27.2 38 38 A K T <5 + 0 0 132 -4,-1.5 23,-1.6 1,-0.2 2,-0.3 0.974 65.5 115.4 62.6 59.6 9.8 21.0 30.4 39 39 A Y E < -CD 34 60A 66 -5,-1.5 -5,-3.0 21,-0.3 2,-0.3 -0.976 46.7-148.9-154.0 156.4 12.5 22.0 32.8 40 40 A S E -CD 33 59A 4 19,-2.9 19,-3.2 -2,-0.3 2,-0.4 -0.956 13.0-157.1-128.4 145.8 12.9 24.0 36.1 41 41 A L E -CD 32 58A 18 -9,-3.5 -9,-2.4 -2,-0.3 2,-0.4 -0.940 8.6-172.6-127.2 153.5 15.8 26.1 37.3 42 42 A A E -CD 31 57A 0 15,-2.2 15,-3.6 -2,-0.4 2,-0.5 -0.991 11.1-152.7-143.7 131.9 17.1 27.3 40.6 43 43 A F E -CD 30 56A 6 -13,-2.7 -14,-3.0 -2,-0.4 -13,-1.0 -0.922 17.8-178.9-106.1 124.3 19.9 29.7 41.3 44 44 A V E +CD 28 55A 0 11,-2.9 11,-3.6 -2,-0.5 2,-0.3 -0.955 14.4 135.9-124.7 143.4 21.7 29.3 44.6 45 45 A G E -C 27 0A 0 -18,-1.8 -18,-2.6 -2,-0.4 9,-0.1 -0.970 57.7-106.9-167.6 179.8 24.6 31.4 45.9 46 46 A Y S S+ 0 0 32 7,-0.4 8,-0.1 -2,-0.3 -18,-0.1 0.544 98.4 6.8 -97.7 -12.1 26.1 33.2 48.8 47 47 A G S S- 0 0 3 6,-0.2 -1,-0.1 -20,-0.1 5,-0.1 -0.943 100.9 -49.8-158.6 175.3 25.4 36.7 47.5 48 48 A P >> - 0 0 58 0, 0.0 4,-1.9 0, 0.0 3,-1.6 -0.195 43.8-126.1 -58.0 141.5 23.6 38.6 44.7 49 49 A E T 34 S+ 0 0 49 1,-0.3 5,-0.1 2,-0.2 -3,-0.0 0.738 108.2 64.7 -57.4 -26.9 24.2 37.5 41.2 50 50 A T T 34 S+ 0 0 108 1,-0.2 -1,-0.3 3,-0.0 3,-0.1 0.780 114.7 30.2 -68.9 -24.3 25.1 41.1 40.3 51 51 A E T <4 S+ 0 0 129 -3,-1.6 2,-0.3 1,-0.2 -2,-0.2 0.653 122.0 25.2-109.1 -23.9 28.1 40.8 42.5 52 52 A E S < S- 0 0 53 -4,-1.9 2,-0.2 -5,-0.1 -1,-0.2 -0.954 74.5 -94.1-146.6 167.7 29.2 37.2 42.5 53 53 A A + 0 0 4 -2,-0.3 -7,-0.4 80,-0.2 80,-0.4 -0.483 46.9 175.6 -74.4 143.1 29.3 33.8 40.8 54 54 A V E -b 5 0A 0 -50,-1.9 -48,-1.5 -2,-0.2 2,-0.5 -0.732 30.5 -92.4-137.2-173.0 26.6 31.4 41.8 55 55 A I E -bD 6 44A 1 -11,-3.6 -11,-2.9 -2,-0.2 2,-0.6 -0.930 23.7-157.5-112.7 131.3 25.2 28.0 41.0 56 56 A E E -bD 7 43A 14 -50,-2.5 -48,-2.4 -2,-0.5 2,-0.5 -0.914 11.4-161.8-105.1 116.0 22.5 27.3 38.4 57 57 A L E -bD 8 42A 0 -15,-3.6 -15,-2.2 -2,-0.6 2,-0.5 -0.862 3.7-160.7-101.6 131.4 20.6 24.0 39.1 58 58 A T E -bD 9 41A 9 -50,-2.2 -48,-3.0 -2,-0.5 2,-0.5 -0.946 7.7-171.1-117.1 129.5 18.6 22.5 36.2 59 59 A Y E - D 0 40A 56 -19,-3.2 -19,-2.9 -2,-0.5 2,-0.6 -0.970 9.0-157.3-121.6 115.6 15.9 20.0 36.6 60 60 A N E > - D 0 39A 46 -2,-0.5 3,-2.7 -50,-0.4 -21,-0.3 -0.823 36.2-106.5 -90.9 117.1 14.5 18.3 33.5 61 61 A W T 3 S+ 0 0 97 -23,-1.6 3,-0.1 -2,-0.6 -1,-0.1 -0.210 102.5 9.8 -48.2 121.5 11.0 17.0 34.2 62 62 A G T 3 S+ 0 0 67 1,-0.2 2,-0.6 -51,-0.1 -1,-0.3 0.464 101.8 111.0 87.9 1.7 11.0 13.3 34.5 63 63 A V < + 0 0 55 -3,-2.7 -3,-0.3 1,-0.1 -1,-0.2 -0.932 28.6 161.0-112.1 115.7 14.8 13.0 34.4 64 64 A D + 0 0 118 -2,-0.6 2,-0.3 1,-0.2 -53,-0.2 0.397 59.5 43.5-115.7 6.5 16.4 11.9 37.7 65 65 A K - 0 0 153 -55,-0.1 2,-0.3 -54,-0.1 -1,-0.2 -0.997 53.7-178.9-152.7 145.0 19.8 10.7 36.6 66 66 A Y - 0 0 37 -2,-0.3 2,-0.7 51,-0.2 3,-0.1 -0.822 37.9-100.9-132.7 173.7 22.7 11.7 34.3 67 67 A E - 0 0 135 -2,-0.3 133,-2.0 1,-0.1 134,-1.5 -0.883 28.5-156.5 -98.9 112.5 26.1 10.4 33.3 68 68 A L - 0 0 74 -2,-0.7 4,-0.4 131,-0.2 134,-0.3 0.804 23.9-161.4 -61.7 -31.8 28.7 12.3 35.3 69 69 A G - 0 0 29 1,-0.2 129,-0.2 2,-0.1 -1,-0.1 -0.167 28.8 -96.0 75.8-176.4 31.5 11.7 32.8 70 70 A T S S+ 0 0 76 127,-2.6 128,-0.2 69,-0.0 -1,-0.2 0.349 106.1 72.7-122.5 1.9 35.2 12.1 33.7 71 71 A A S S+ 0 0 5 126,-1.7 68,-2.1 -3,-0.2 127,-0.2 0.954 76.8 76.9 -81.3 -58.8 35.7 15.6 32.5 72 72 A Y E -H 138 0B 10 -4,-0.4 66,-0.2 126,-0.3 125,-0.1 -0.296 57.8-175.2 -58.6 131.3 34.0 17.8 35.1 73 73 A G E - 0 0 4 64,-1.9 47,-0.4 1,-0.3 2,-0.3 0.896 34.7 -81.4 -93.6 -80.3 35.9 18.1 38.3 74 74 A H E -H 137 0B 10 63,-0.9 63,-3.3 45,-0.1 2,-0.4 -0.965 27.2-100.2-172.2-177.3 34.2 20.0 41.1 75 75 A I E -Hi 136 121B 2 45,-1.3 47,-2.8 -2,-0.3 2,-0.4 -0.984 29.4-146.8-124.9 134.4 33.3 23.3 42.6 76 76 A A E -Hi 135 122B 0 59,-2.6 58,-2.2 -2,-0.4 59,-1.2 -0.872 15.8-173.7-104.5 137.1 35.3 24.7 45.5 77 77 A L E -Hi 133 123B 1 45,-2.9 47,-2.8 -2,-0.4 56,-0.2 -0.966 28.1-116.4-127.5 144.9 33.6 26.7 48.2 78 78 A S E - i 0 124B 5 54,-2.8 2,-0.4 -2,-0.4 47,-0.2 -0.547 35.4-152.8 -75.2 146.3 35.1 28.6 51.1 79 79 A V - 0 0 13 45,-2.5 3,-0.3 -2,-0.2 47,-0.1 -0.986 19.8-150.8-127.1 136.8 33.8 27.1 54.4 80 80 A D S S+ 0 0 129 -2,-0.4 2,-0.3 1,-0.3 -1,-0.1 0.917 96.4 7.7 -66.4 -44.4 33.4 28.8 57.8 81 81 A N > - 0 0 79 1,-0.1 4,-2.7 2,-0.0 -1,-0.3 -0.837 66.9-170.2-143.1 99.2 34.1 25.6 59.7 82 82 A A H > S+ 0 0 0 -3,-0.3 4,-2.3 -2,-0.3 5,-0.2 0.884 87.3 50.1 -56.9 -47.0 35.2 22.6 57.7 83 83 A A H > S+ 0 0 55 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.961 114.1 44.9 -58.4 -52.1 34.9 20.0 60.4 84 84 A E H > S+ 0 0 97 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.918 110.2 54.6 -59.4 -45.1 31.4 21.1 61.3 85 85 A A H X S+ 0 0 11 -4,-2.7 4,-3.2 1,-0.2 -1,-0.2 0.894 105.6 53.4 -56.1 -42.7 30.3 21.3 57.6 86 86 A C H X S+ 0 0 2 -4,-2.3 4,-3.1 2,-0.2 -1,-0.2 0.894 109.9 48.7 -59.2 -39.6 31.4 17.7 57.1 87 87 A E H X S+ 0 0 88 -4,-1.7 4,-2.5 2,-0.2 -2,-0.2 0.966 111.4 47.4 -64.9 -52.3 29.2 16.8 60.1 88 88 A K H X S+ 0 0 81 -4,-2.9 4,-0.6 1,-0.2 6,-0.2 0.928 114.9 48.1 -54.0 -45.4 26.2 18.6 58.8 89 89 A I H ><>S+ 0 0 0 -4,-3.2 5,-2.1 -5,-0.2 3,-1.3 0.938 108.1 54.0 -61.1 -46.8 26.8 17.0 55.4 90 90 A R H ><5S+ 0 0 81 -4,-3.1 3,-0.5 1,-0.3 -1,-0.2 0.925 117.2 37.2 -51.8 -49.1 27.2 13.6 56.8 91 91 A Q H 3<5S+ 0 0 131 -4,-2.5 -1,-0.3 1,-0.2 -2,-0.2 0.398 113.1 60.8 -85.2 -0.6 23.9 13.9 58.6 92 92 A N T <<5S- 0 0 90 -3,-1.3 -1,-0.2 -4,-0.6 -2,-0.2 -0.073 123.1 -75.3-125.9 43.0 22.2 15.8 55.8 93 93 A G T < 5S+ 0 0 63 -3,-0.5 -3,-0.1 1,-0.3 2,-0.1 0.298 96.5 104.5 92.2 -9.7 22.2 13.6 52.7 94 94 A G < - 0 0 8 -5,-2.1 2,-0.4 -6,-0.2 -1,-0.3 -0.448 60.7-127.6-101.8 178.3 25.8 14.0 51.6 95 95 A N E -J 114 0B 86 19,-1.2 19,-2.0 -2,-0.1 2,-0.7 -0.946 13.3-138.4-120.8 142.0 28.9 11.9 51.6 96 96 A V E +J 113 0B 26 -2,-0.4 17,-0.3 17,-0.2 3,-0.2 -0.905 23.4 174.2-103.4 113.7 32.3 13.0 53.0 97 97 A T E S+ 0 0 74 15,-1.9 2,-0.3 -2,-0.7 16,-0.2 0.627 75.7 24.0 -93.5 -14.7 35.0 11.8 50.6 98 98 A R E S-J 112 0B 79 14,-1.9 14,-1.6 0, 0.0 -1,-0.3 -0.817 86.4-129.9-152.9 102.9 37.9 13.5 52.4 99 99 A E E - 0 0 105 -2,-0.3 11,-0.2 -3,-0.2 -16,-0.1 -0.135 41.4 -84.2 -53.2 150.7 37.5 14.3 56.0 100 100 A A E S+ 0 0 32 -18,-0.2 11,-0.2 -17,-0.1 -1,-0.1 -0.317 75.2 118.1 -60.5 134.7 38.4 17.9 57.1 101 101 A G E -J 110 0B 14 9,-1.8 9,-2.4 -3,-0.1 3,-0.1 -0.889 67.1 -54.9 172.5 158.5 42.1 18.4 57.7 102 102 A P E -J 109 0B 79 0, 0.0 7,-0.3 0, 0.0 6,-0.1 -0.099 62.6-110.8 -46.2 140.2 45.2 20.3 56.6 103 103 A V > - 0 0 53 5,-2.5 3,-1.8 1,-0.2 2,-0.1 -0.364 48.3 -75.3 -73.6 159.0 45.8 19.9 52.9 104 104 A K T 3 S+ 0 0 132 1,-0.3 -1,-0.2 -3,-0.1 3,-0.1 -0.298 119.6 4.2 -58.1 126.5 48.9 17.9 51.9 105 105 A G T 3 S+ 0 0 90 1,-0.3 -1,-0.3 -3,-0.1 2,-0.2 0.812 126.9 70.6 68.7 29.3 52.0 19.9 52.4 106 106 A G S < S- 0 0 38 -3,-1.8 -1,-0.3 2,-0.1 3,-0.0 -0.851 75.5-125.6-154.7-169.7 50.0 22.7 54.0 107 107 A T + 0 0 124 -2,-0.2 2,-0.1 -5,-0.1 -1,-0.1 0.559 68.7 112.2-121.4 -23.8 48.0 24.0 56.9 108 108 A T - 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