==== 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 11-JUL-00 1F9Z . 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) . 12904.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 184 71.9 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 . 77 30.1 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 . 10 3.9 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 5 3 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 95 0, 0.0 2,-0.3 0, 0.0 208,-0.1 0.000 360.0 360.0 360.0 156.6 31.1 40.9 14.4 2 2 A R - 0 0 76 206,-0.1 206,-2.4 173,-0.0 2,-0.7 -0.975 360.0-105.2-150.0 161.1 31.9 38.5 11.7 3 3 A L E -A 207 0A 8 -2,-0.3 204,-0.3 180,-0.3 180,-0.2 -0.808 36.4-177.0 -88.1 117.1 32.7 34.9 10.9 4 4 A L E - 0 0 22 202,-2.9 50,-1.9 -2,-0.7 2,-0.3 0.894 49.1 -34.9 -84.4 -48.7 36.4 34.7 10.3 5 5 A H E -Ab 206 54A 7 201,-1.2 201,-3.0 48,-0.3 2,-0.4 -0.985 40.5-121.0-166.8 170.8 37.2 31.1 9.3 6 6 A T E -Ab 205 55A 1 48,-1.5 50,-2.7 -2,-0.3 2,-0.4 -0.989 30.6-146.2-122.7 126.5 36.6 27.4 9.8 7 7 A M E -Ab 204 56A 11 197,-3.2 196,-2.2 -2,-0.4 197,-0.8 -0.869 17.4-179.8-104.4 135.0 39.6 25.3 10.9 8 8 A L E -Ab 202 57A 1 48,-2.6 50,-2.2 -2,-0.4 2,-0.4 -0.990 25.1-129.3-130.3 138.3 40.1 21.8 9.7 9 9 A R E - b 0 58A 69 192,-1.8 2,-0.3 -2,-0.4 50,-0.2 -0.752 29.7-165.8 -90.7 134.0 42.9 19.4 10.7 10 10 A V - 0 0 0 48,-2.9 50,-0.4 -2,-0.4 3,-0.2 -0.852 26.9-136.3-120.7 155.9 44.6 17.8 7.6 11 11 A G S S+ 0 0 7 -2,-0.3 2,-0.3 1,-0.3 51,-0.1 0.560 96.7 22.1 -85.3 -10.2 47.0 14.8 7.2 12 12 A D > - 0 0 73 1,-0.1 4,-2.0 46,-0.1 -1,-0.3 -0.833 67.0-155.8-158.1 109.2 49.3 16.5 4.7 13 13 A L H > S+ 0 0 21 -2,-0.3 4,-3.0 1,-0.2 5,-0.2 0.938 92.9 45.4 -56.5 -52.7 49.5 20.3 4.5 14 14 A Q H > S+ 0 0 104 1,-0.2 4,-3.6 2,-0.2 5,-0.2 0.913 109.4 55.4 -61.6 -41.1 50.8 20.6 1.0 15 15 A R H > S+ 0 0 104 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.913 112.2 44.9 -56.7 -41.9 48.3 18.1 -0.4 16 16 A S H X S+ 0 0 0 -4,-2.0 4,-2.8 2,-0.2 5,-0.3 0.926 112.6 49.3 -69.4 -42.5 45.6 20.2 1.1 17 17 A I H X S+ 0 0 8 -4,-3.0 4,-2.6 1,-0.2 5,-0.5 0.966 110.0 52.3 -60.2 -49.0 47.0 23.5 -0.1 18 18 A D H X>S+ 0 0 61 -4,-3.6 4,-1.8 1,-0.2 5,-0.9 0.909 112.6 46.7 -50.6 -45.8 47.3 22.0 -3.6 19 19 A F H X>S+ 0 0 13 -4,-1.9 5,-2.1 -5,-0.2 4,-1.2 0.965 113.2 44.3 -64.4 -55.4 43.7 20.9 -3.5 20 20 A Y H <5S+ 0 0 2 -4,-2.8 6,-2.5 3,-0.2 -1,-0.2 0.903 126.1 31.6 -60.1 -40.2 42.1 24.1 -2.2 21 21 A T H X5S+ 0 0 24 -4,-2.6 4,-1.2 -5,-0.3 -2,-0.2 0.970 127.5 34.4 -82.1 -59.4 44.1 26.4 -4.5 22 22 A K H <5S+ 0 0 141 -4,-1.8 -3,-0.2 -5,-0.5 -2,-0.1 0.888 131.0 28.4 -66.4 -42.8 44.7 24.3 -7.7 23 23 A V T <> +C 39 0A 42 5,-2.9 5,-1.5 -2,-0.4 4,-1.0 -0.872 11.6 178.3-129.2 91.8 54.8 26.6 15.4 35 35 A P T 45S+ 0 0 90 0, 0.0 3,-0.5 0, 0.0 -1,-0.1 0.905 77.0 61.0 -63.3 -38.8 58.0 24.8 16.3 36 36 A E T 45S+ 0 0 110 1,-0.2 -2,-0.0 -3,-0.1 0, 0.0 0.926 119.6 25.5 -55.1 -47.2 57.2 24.8 20.0 37 37 A Y T 45S- 0 0 139 2,-0.1 -1,-0.2 -3,-0.0 24,-0.1 0.363 108.5-120.6-102.6 8.1 54.0 22.8 19.6 38 38 A K T <5 + 0 0 131 -4,-1.0 23,-1.9 -3,-0.5 2,-0.3 0.934 66.7 112.4 55.9 62.5 55.0 21.0 16.4 39 39 A Y E < -CD 34 60A 59 -5,-1.5 -5,-2.9 21,-0.3 2,-0.3 -0.979 47.9-145.0-156.2 159.7 52.3 22.1 13.9 40 40 A S E -CD 33 59A 5 19,-3.2 19,-3.4 -2,-0.3 2,-0.3 -0.934 12.2-157.7-129.3 150.0 51.9 24.1 10.7 41 41 A L E -CD 32 58A 20 -9,-2.9 -9,-2.2 -2,-0.3 2,-0.4 -0.949 8.2-175.1-127.8 151.6 49.1 26.2 9.5 42 42 A A E -CD 31 57A 0 15,-2.2 15,-3.5 -2,-0.3 2,-0.5 -0.995 12.6-151.7-145.1 135.6 47.9 27.5 6.2 43 43 A F E -CD 30 56A 6 -13,-3.0 -14,-2.6 -2,-0.4 -13,-1.2 -0.936 17.6-177.7-107.6 127.2 45.0 29.8 5.4 44 44 A V E +CD 28 55A 0 11,-2.4 11,-2.5 -2,-0.5 2,-0.3 -0.940 15.9 135.9-123.2 145.3 43.3 29.4 2.0 45 45 A G E -C 27 0A 0 -18,-2.1 -18,-2.8 -2,-0.4 9,-0.1 -0.993 57.6-107.2-172.0 177.8 40.5 31.6 0.6 46 46 A Y S S+ 0 0 32 7,-0.4 8,-0.1 -2,-0.3 -1,-0.1 0.509 97.9 3.9 -97.7 -8.3 38.9 33.5 -2.2 47 47 A G S S- 0 0 3 6,-0.2 -20,-0.1 -20,-0.1 -1,-0.1 -0.937 100.5 -48.9-160.9 178.4 39.5 36.9 -0.9 48 48 A P >> - 0 0 56 0, 0.0 4,-2.3 0, 0.0 3,-1.9 -0.309 41.2-128.0 -64.5 139.3 41.3 38.7 2.0 49 49 A E T 34 S+ 0 0 52 1,-0.3 5,-0.1 2,-0.2 -20,-0.0 0.753 109.5 63.6 -53.1 -28.6 40.7 37.6 5.6 50 50 A T T 34 S+ 0 0 105 1,-0.2 -1,-0.3 3,-0.1 3,-0.1 0.830 113.4 30.8 -68.9 -28.7 39.9 41.2 6.3 51 51 A E T <4 S+ 0 0 134 -3,-1.9 2,-0.3 1,-0.2 -2,-0.2 0.695 124.4 12.5-101.7 -25.9 36.9 41.1 4.1 52 52 A E S < S- 0 0 49 -4,-2.3 -1,-0.2 -48,-0.1 2,-0.2 -0.959 76.9 -80.8-151.6 172.8 35.7 37.5 4.2 53 53 A A + 0 0 6 -2,-0.3 80,-0.4 80,-0.2 -7,-0.4 -0.436 45.0 175.6 -74.8 142.5 35.7 34.1 5.8 54 54 A V E -b 5 0A 0 -50,-1.9 -48,-1.5 -2,-0.2 2,-0.4 -0.671 30.7 -95.7-133.4-172.8 38.4 31.6 4.9 55 55 A I E -bD 6 44A 1 -11,-2.5 -11,-2.4 -50,-0.2 2,-0.6 -0.948 22.8-153.6-114.9 133.0 39.7 28.1 5.8 56 56 A E E -bD 7 43A 18 -50,-2.7 -48,-2.6 -2,-0.4 2,-0.5 -0.913 11.7-160.2-103.3 120.2 42.4 27.4 8.3 57 57 A L E -bD 8 42A 0 -15,-3.5 -15,-2.2 -2,-0.6 2,-0.4 -0.907 5.7-162.3-103.3 128.9 44.3 24.2 7.6 58 58 A T E -bD 9 41A 9 -50,-2.2 -48,-2.9 -2,-0.5 2,-0.5 -0.947 8.1-172.9-117.3 128.4 46.2 22.6 10.5 59 59 A Y E - D 0 40A 56 -19,-3.4 -19,-3.2 -2,-0.4 2,-0.6 -0.982 10.2-156.2-123.3 118.0 48.9 20.0 10.2 60 60 A N E > - D 0 39A 44 -2,-0.5 3,-2.7 -50,-0.4 -21,-0.3 -0.831 37.1-102.9 -93.0 120.3 50.3 18.5 13.3 61 61 A W T 3 S+ 0 0 105 -23,-1.9 3,-0.1 -2,-0.6 -1,-0.1 -0.137 102.9 7.4 -47.3 123.2 53.8 17.1 12.6 62 62 A G T 3 S+ 0 0 71 1,-0.2 2,-0.7 -51,-0.1 -1,-0.3 0.510 99.0 115.2 85.6 0.2 53.7 13.4 12.2 63 63 A V < + 0 0 53 -3,-2.7 -3,-0.3 1,-0.1 -1,-0.2 -0.904 28.1 164.4-109.6 114.9 50.0 13.0 12.3 64 64 A D + 0 0 123 -2,-0.7 2,-0.3 1,-0.1 -53,-0.2 0.487 60.4 39.4-106.0 -2.2 48.5 11.8 9.0 65 65 A K - 0 0 156 -55,-0.1 2,-0.2 -54,-0.1 -1,-0.1 -0.998 53.2-177.7-149.1 147.8 45.0 10.8 10.1 66 66 A Y - 0 0 40 -2,-0.3 2,-0.7 51,-0.2 -55,-0.0 -0.812 37.3-102.3-133.7 175.7 42.1 11.9 12.3 67 67 A E - 0 0 141 -2,-0.2 133,-2.0 1,-0.1 134,-1.4 -0.912 27.1-156.7-104.0 114.4 38.7 10.5 13.3 68 68 A L - 0 0 65 -2,-0.7 4,-0.4 131,-0.2 134,-0.3 0.817 24.0-163.4 -62.5 -32.7 36.1 12.4 11.3 69 69 A G - 0 0 31 1,-0.2 129,-0.2 2,-0.1 -1,-0.1 -0.242 29.8 -92.6 76.6-173.8 33.2 11.8 13.7 70 70 A T S S+ 0 0 74 127,-2.9 128,-0.2 69,-0.0 -1,-0.2 0.387 106.0 71.4-124.4 -0.0 29.6 12.2 12.9 71 71 A A S S+ 0 0 5 126,-1.7 68,-2.3 -3,-0.2 127,-0.1 0.932 76.8 78.1 -82.9 -57.0 29.0 15.7 14.1 72 72 A Y E -H 138 0B 10 -4,-0.4 66,-0.2 126,-0.3 125,-0.1 -0.377 56.0-176.7 -61.4 134.6 30.8 17.9 11.5 73 73 A G E - 0 0 4 64,-2.3 47,-0.5 1,-0.3 2,-0.3 0.902 36.2 -81.2 -95.6 -78.6 28.9 18.3 8.3 74 74 A H E -H 137 0B 13 63,-1.0 63,-3.2 45,-0.1 2,-0.4 -0.974 25.9 -97.7-173.6-179.5 30.7 20.3 5.6 75 75 A I E -Hi 136 121B 4 45,-1.3 47,-2.5 -2,-0.3 2,-0.5 -0.962 32.3-149.2-118.5 136.8 31.7 23.5 4.1 76 76 A A E -Hi 135 122B 0 59,-2.9 58,-3.3 -2,-0.4 59,-1.2 -0.931 14.3-172.6-110.3 136.2 29.7 24.9 1.2 77 77 A L E -Hi 133 123B 1 45,-2.8 47,-2.8 -2,-0.5 56,-0.2 -0.939 29.3-117.0-124.1 148.5 31.4 27.0 -1.4 78 78 A S E - i 0 124B 11 54,-2.8 2,-0.4 -2,-0.3 47,-0.2 -0.591 38.7-156.5 -75.8 142.2 29.9 29.0 -4.3 79 79 A V - 0 0 14 45,-2.0 3,-0.3 -2,-0.2 47,-0.3 -0.977 20.1-144.8-124.4 141.8 31.3 27.4 -7.5 80 80 A D S S+ 0 0 124 -2,-0.4 2,-0.3 1,-0.3 -1,-0.1 0.936 95.6 7.2 -68.2 -42.3 31.7 29.0 -11.0 81 81 A N > - 0 0 83 1,-0.1 4,-2.4 2,-0.0 -1,-0.3 -0.840 66.3-168.2-144.1 97.3 30.9 25.8 -12.8 82 82 A A H > S+ 0 0 0 -3,-0.3 4,-2.5 -2,-0.3 5,-0.2 0.898 86.6 50.8 -53.6 -49.5 29.8 22.8 -10.8 83 83 A A H > S+ 0 0 53 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.953 111.9 46.9 -57.1 -50.4 30.1 20.1 -13.5 84 84 A E H > S+ 0 0 90 2,-0.2 4,-3.8 1,-0.2 5,-0.3 0.906 109.4 54.0 -60.4 -41.4 33.6 21.1 -14.4 85 85 A A H X S+ 0 0 8 -4,-2.4 4,-4.0 1,-0.2 5,-0.3 0.953 106.8 52.1 -59.8 -44.5 34.7 21.2 -10.7 86 86 A C H X S+ 0 0 1 -4,-2.5 4,-2.8 1,-0.2 -1,-0.2 0.927 112.4 46.9 -56.1 -42.1 33.4 17.7 -10.3 87 87 A E H X S+ 0 0 92 -4,-2.3 4,-2.6 2,-0.2 5,-0.4 0.960 114.2 44.8 -65.0 -49.9 35.5 16.8 -13.3 88 88 A K H X S+ 0 0 72 -4,-3.8 4,-1.6 1,-0.2 6,-0.2 0.958 115.7 49.3 -56.6 -47.5 38.6 18.6 -12.1 89 89 A I H <>S+ 0 0 0 -4,-4.0 5,-1.7 -5,-0.3 -1,-0.2 0.917 113.2 45.7 -57.3 -46.2 38.0 17.1 -8.7 90 90 A R H ><5S+ 0 0 90 -4,-2.8 3,-1.5 -5,-0.3 -1,-0.2 0.943 113.8 45.4 -62.8 -54.6 37.6 13.6 -10.0 91 91 A Q H 3<5S+ 0 0 145 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.714 103.7 66.4 -65.3 -20.8 40.5 13.5 -12.4 92 92 A N T 3<5S- 0 0 91 -4,-1.6 -1,-0.3 -5,-0.4 -2,-0.2 0.102 127.6-101.5 -88.5 24.6 42.5 15.1 -9.7 93 93 A G T < 5S+ 0 0 66 -3,-1.5 -3,-0.2 1,-0.2 -2,-0.1 0.084 82.8 128.4 81.3 -20.2 42.0 11.8 -7.8 94 94 A G < - 0 0 21 -5,-1.7 2,-0.4 -6,-0.2 -1,-0.2 0.286 59.4-107.0 -56.2-178.6 39.2 13.1 -5.5 95 95 A N E -J 114 0B 95 19,-0.9 19,-2.2 -3,-0.1 2,-0.7 -0.965 16.0-155.2-120.7 133.3 35.8 11.7 -4.9 96 96 A V E +J 113 0B 24 -2,-0.4 17,-0.3 17,-0.2 3,-0.2 -0.946 14.5 177.0-105.9 117.4 32.5 13.1 -6.2 97 97 A T E S+ 0 0 75 15,-1.7 2,-0.3 -2,-0.7 16,-0.2 0.634 74.6 27.8 -94.6 -18.4 29.7 12.0 -3.9 98 98 A R E S-J 112 0B 77 14,-2.2 14,-1.8 -12,-0.0 -1,-0.3 -0.873 84.9-133.7-145.1 108.0 26.9 13.8 -5.6 99 99 A E E - 0 0 103 -2,-0.3 11,-0.2 -3,-0.2 -16,-0.1 -0.224 41.9 -83.2 -59.2 151.2 27.2 14.5 -9.3 100 100 A A E S+ 0 0 33 -18,-0.2 11,-0.2 -17,-0.1 -1,-0.1 -0.249 75.1 117.5 -58.1 136.5 26.4 18.1 -10.3 101 101 A G E -J 110 0B 14 9,-1.9 9,-2.3 -3,-0.1 6,-0.1 -0.910 65.7 -58.9 171.0 159.8 22.7 18.7 -10.8 102 102 A P E -J 109 0B 84 0, 0.0 7,-0.2 0, 0.0 2,-0.1 -0.183 59.4-111.4 -53.6 140.3 19.7 20.6 -9.8 103 103 A V > - 0 0 56 5,-2.3 3,-2.4 1,-0.1 5,-0.1 -0.480 48.2 -75.6 -76.3 151.1 18.8 20.1 -6.2 104 104 A K T 3 S- 0 0 130 1,-0.3 -1,-0.1 -2,-0.1 3,-0.1 -0.167 116.5 -1.9 -48.9 116.4 15.6 18.2 -5.3 105 105 A G T 3 S+ 0 0 91 1,-0.3 -1,-0.3 -3,-0.1 2,-0.1 0.274 125.8 78.2 84.9 -12.5 12.6 20.3 -5.9 106 106 A G S < S- 0 0 37 -3,-2.4 -1,-0.3 2,-0.1 3,-0.0 -0.272 75.0-129.6-112.6-161.7 14.7 23.3 -6.9 107 107 A T + 0 0 124 -3,-0.1 2,-0.1 -2,-0.1 -3,-0.1 0.539 66.1 112.1-125.7 -24.0 16.7 24.6 -9.8 108 108 A T - 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