==== 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 1FA6 . 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) . 12736.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 187 73.0 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 . 29 11.3 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 . 36 14.1 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 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 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 92 0, 0.0 2,-0.3 0, 0.0 208,-0.1 0.000 360.0 360.0 360.0 163.6 5.9 41.0 37.6 2 2 A R - 0 0 62 206,-0.1 206,-2.6 173,-0.0 2,-0.6 -0.992 360.0-100.7-156.9 161.9 6.6 38.5 34.9 3 3 A L E -A 207 0A 4 -2,-0.3 204,-0.2 180,-0.3 180,-0.2 -0.766 37.0-178.4 -85.9 119.1 7.4 34.9 34.2 4 4 A L E - 0 0 23 202,-2.9 50,-2.1 -2,-0.6 2,-0.3 0.910 49.1 -33.4 -86.6 -51.8 11.1 34.8 33.5 5 5 A H E -Ab 206 54A 8 201,-1.2 201,-2.8 48,-0.3 2,-0.4 -0.990 40.6-120.3-165.0 171.4 11.9 31.2 32.6 6 6 A T E -Ab 205 55A 0 48,-1.6 50,-2.6 -2,-0.3 2,-0.5 -0.993 29.4-145.4-122.5 125.1 11.4 27.5 33.1 7 7 A M E +Ab 204 56A 11 197,-3.7 196,-2.2 -2,-0.4 197,-0.9 -0.857 18.5 179.1-101.0 129.3 14.3 25.4 34.3 8 8 A L E -Ab 202 57A 1 48,-2.7 50,-2.5 -2,-0.5 2,-0.4 -0.973 24.5-130.6-125.6 139.4 14.8 21.9 33.0 9 9 A R E - b 0 58A 70 192,-1.9 2,-0.3 -2,-0.4 50,-0.2 -0.759 28.8-166.1 -91.3 137.3 17.6 19.5 34.0 10 10 A V - 0 0 0 48,-3.1 50,-0.5 -2,-0.4 3,-0.2 -0.869 28.3-137.9-123.7 157.9 19.3 17.8 31.0 11 11 A G S S+ 0 0 5 -2,-0.3 2,-0.3 1,-0.3 51,-0.1 0.624 96.9 24.4 -84.6 -17.0 21.7 14.9 30.6 12 12 A D > - 0 0 69 1,-0.1 4,-2.2 46,-0.1 -1,-0.3 -0.810 65.2-159.0-154.1 105.5 24.0 16.6 28.0 13 13 A L H > S+ 0 0 19 -2,-0.3 4,-2.7 1,-0.2 3,-0.2 0.943 92.8 43.3 -49.6 -63.4 24.2 20.4 27.8 14 14 A Q H > S+ 0 0 106 1,-0.2 4,-3.2 2,-0.2 5,-0.3 0.918 110.8 55.4 -53.1 -48.2 25.5 20.7 24.3 15 15 A R H > S+ 0 0 104 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.935 112.1 45.0 -49.0 -47.2 23.1 18.2 22.9 16 16 A S H X S+ 0 0 0 -4,-2.2 4,-2.5 -3,-0.2 5,-0.3 0.887 111.7 50.9 -64.5 -43.7 20.3 20.3 24.4 17 17 A I H X S+ 0 0 8 -4,-2.7 4,-2.5 1,-0.2 5,-0.4 0.950 108.8 51.9 -59.7 -49.1 21.7 23.5 23.2 18 18 A D H X>S+ 0 0 55 -4,-3.2 4,-1.3 -5,-0.2 5,-0.9 0.867 111.6 48.6 -54.6 -40.5 22.0 22.1 19.7 19 19 A F H X>S+ 0 0 4 -4,-1.7 5,-1.9 -5,-0.3 4,-1.5 0.982 112.4 43.6 -65.6 -61.0 18.4 21.0 19.8 20 20 A Y H <5S+ 0 0 2 -4,-2.5 6,-2.9 3,-0.2 -2,-0.2 0.846 126.7 32.5 -56.1 -36.1 16.8 24.2 21.0 21 21 A T H X5S+ 0 0 24 -4,-2.5 4,-1.7 -5,-0.3 -3,-0.2 0.962 126.8 32.7 -84.9 -67.4 18.8 26.4 18.7 22 22 A K H <5S+ 0 0 143 -4,-1.3 -3,-0.2 -5,-0.4 -2,-0.1 0.853 132.0 30.3 -60.0 -42.1 19.5 24.4 15.5 23 23 A V T <> +C 39 0A 44 5,-2.6 5,-1.5 -2,-0.4 4,-1.1 -0.821 9.2 176.8-125.7 87.6 29.6 26.7 38.6 35 35 A P T >45S+ 0 0 93 0, 0.0 3,-0.6 0, 0.0 -1,-0.2 0.919 77.9 61.1 -57.5 -42.2 32.8 24.9 39.6 36 36 A E T 345S+ 0 0 105 1,-0.2 -2,-0.0 -3,-0.1 -3,-0.0 0.920 118.1 26.4 -50.0 -53.3 31.9 24.9 43.3 37 37 A Y T 345S- 0 0 147 2,-0.1 -1,-0.2 -3,-0.1 24,-0.1 0.381 108.3-120.6 -95.3 3.4 28.6 22.9 42.8 38 38 A K T <<5 + 0 0 133 -4,-1.1 23,-1.8 -3,-0.6 2,-0.3 0.940 67.7 115.8 58.8 57.0 29.7 21.1 39.7 39 39 A Y E < -CD 34 60A 61 -5,-1.5 -5,-2.6 21,-0.3 2,-0.3 -0.988 48.0-145.6-151.6 156.3 27.1 22.2 37.2 40 40 A S E -CD 33 59A 5 19,-3.5 19,-3.4 -2,-0.3 2,-0.3 -0.948 11.7-157.4-126.0 145.9 26.6 24.2 34.0 41 41 A L E -CD 32 58A 19 -9,-2.5 -9,-2.6 -2,-0.3 2,-0.3 -0.922 8.3-176.6-123.7 149.2 23.8 26.4 32.8 42 42 A A E -CD 31 57A 0 15,-1.8 15,-3.3 -2,-0.3 2,-0.5 -0.984 13.1-151.4-145.7 129.5 22.6 27.6 29.4 43 43 A F E -CD 30 56A 6 -13,-3.1 -14,-3.0 -2,-0.3 -13,-1.1 -0.910 16.8-176.5-104.9 122.1 19.8 30.0 28.6 44 44 A V E +CD 28 55A 0 11,-2.5 11,-2.8 -2,-0.5 2,-0.3 -0.924 14.8 139.3-119.6 143.9 18.0 29.5 25.3 45 45 A G E -C 27 0A 2 -18,-2.0 -18,-2.6 -2,-0.4 9,-0.1 -0.989 56.0-113.8-168.2 174.9 15.2 31.7 23.9 46 46 A Y S S+ 0 0 33 7,-0.4 8,-0.1 -2,-0.3 -1,-0.1 0.545 99.3 9.0 -94.2 -14.7 13.5 33.5 21.0 47 47 A G S S- 0 0 5 6,-0.2 2,-0.1 -20,-0.1 -20,-0.1 -0.888 101.5 -55.6-151.7-179.6 14.2 36.9 22.4 48 48 A P >> - 0 0 63 0, 0.0 4,-2.3 0, 0.0 3,-2.0 -0.427 42.6-125.3 -70.6 140.4 16.0 38.7 25.1 49 49 A E T 34 S+ 0 0 48 1,-0.3 5,-0.1 2,-0.2 -20,-0.0 0.746 109.1 64.5 -51.8 -32.7 15.4 37.7 28.7 50 50 A T T 34 S+ 0 0 105 1,-0.2 -1,-0.3 3,-0.1 3,-0.1 0.779 114.1 30.5 -65.4 -27.2 14.6 41.2 29.6 51 51 A E T <4 S+ 0 0 129 -3,-2.0 2,-0.3 1,-0.2 -2,-0.2 0.763 123.5 17.5-103.7 -32.8 11.6 41.1 27.3 52 52 A E S < S- 0 0 48 -4,-2.3 -1,-0.2 130,-0.1 2,-0.1 -0.911 77.9 -84.1-142.8 170.9 10.4 37.5 27.4 53 53 A A + 0 0 5 -2,-0.3 80,-0.4 80,-0.2 -7,-0.4 -0.410 46.1 178.7 -71.7 143.3 10.3 34.1 29.0 54 54 A V E -b 5 0A 2 -50,-2.1 -48,-1.6 -2,-0.1 2,-0.4 -0.715 28.5 -98.4-134.3-176.6 13.1 31.7 28.2 55 55 A I E -bD 6 44A 2 -11,-2.8 -11,-2.5 -2,-0.2 2,-0.6 -0.940 22.4-153.3-113.3 133.9 14.4 28.2 29.0 56 56 A E E -bD 7 43A 16 -50,-2.6 -48,-2.7 -2,-0.4 2,-0.5 -0.914 11.2-158.7-105.8 118.9 17.1 27.5 31.6 57 57 A L E -bD 8 42A 0 -15,-3.3 -15,-1.8 -2,-0.6 2,-0.5 -0.879 4.9-160.8-102.8 126.2 19.0 24.3 30.9 58 58 A T E -bD 9 41A 8 -50,-2.5 -48,-3.1 -2,-0.5 2,-0.5 -0.923 8.5-174.6-112.8 125.1 20.9 22.7 33.8 59 59 A Y E - D 0 40A 56 -19,-3.4 -19,-3.5 -2,-0.5 2,-0.6 -0.971 9.6-158.6-120.0 114.5 23.7 20.2 33.4 60 60 A N E > - D 0 39A 43 -2,-0.5 3,-2.7 -50,-0.5 -21,-0.3 -0.847 36.9-103.7 -93.4 118.0 25.1 18.6 36.6 61 61 A W T 3 S+ 0 0 100 -23,-1.8 3,-0.1 -2,-0.6 -1,-0.1 -0.133 103.1 7.2 -45.2 123.0 28.6 17.3 35.9 62 62 A G T 3 S+ 0 0 71 1,-0.2 2,-0.6 -51,-0.1 -1,-0.3 0.439 101.0 115.0 83.6 -2.0 28.6 13.5 35.5 63 63 A V < + 0 0 54 -3,-2.7 -3,-0.3 1,-0.1 -1,-0.2 -0.897 27.9 161.8-105.3 113.7 24.7 13.3 35.6 64 64 A D + 0 0 120 -2,-0.6 2,-0.3 1,-0.1 -53,-0.2 0.437 59.5 38.7-111.0 1.0 23.3 12.1 32.3 65 65 A K - 0 0 157 -55,-0.1 2,-0.3 -54,-0.1 -1,-0.1 -0.999 54.2-178.8-152.6 149.3 19.8 11.0 33.3 66 66 A Y - 0 0 38 -2,-0.3 2,-0.7 51,-0.2 -55,-0.0 -0.832 37.9 -98.7-136.7 175.1 16.9 12.0 35.6 67 67 A E - 0 0 140 -2,-0.3 133,-2.4 1,-0.1 134,-1.6 -0.897 27.4-158.5-102.4 113.7 13.5 10.7 36.6 68 68 A L - 0 0 73 -2,-0.7 4,-0.4 131,-0.2 134,-0.3 0.808 24.5-164.1 -61.7 -34.5 10.9 12.6 34.6 69 69 A G - 0 0 32 1,-0.2 129,-0.2 2,-0.1 -1,-0.1 -0.178 30.9 -91.5 75.4-175.3 8.0 11.9 37.0 70 70 A T S S+ 0 0 77 127,-2.3 128,-0.2 69,-0.0 -1,-0.2 0.354 106.9 71.4-118.7 -1.5 4.3 12.3 36.2 71 71 A A S S+ 0 0 5 126,-1.6 68,-2.1 -3,-0.2 127,-0.1 0.945 76.3 77.3 -82.9 -57.3 3.8 15.9 37.4 72 72 A Y E -H 138 0B 9 -4,-0.4 66,-0.2 126,-0.3 125,-0.1 -0.338 56.4-176.0 -59.9 136.0 5.6 18.1 34.9 73 73 A G E - 0 0 4 64,-2.2 47,-0.4 1,-0.3 2,-0.3 0.867 36.1 -82.2 -96.8 -78.5 3.6 18.5 31.6 74 74 A H E -H 137 0B 8 63,-1.0 63,-3.4 45,-0.1 2,-0.4 -0.983 26.7 -96.0-174.4-177.3 5.4 20.4 29.0 75 75 A I E -Hi 136 121B 2 45,-1.3 47,-2.2 -2,-0.3 2,-0.4 -0.985 31.7-146.6-122.0 130.0 6.4 23.7 27.4 76 76 A A E -Hi 135 122B 0 59,-3.0 58,-3.0 -2,-0.4 59,-1.3 -0.850 17.1-174.3-101.0 135.0 4.3 25.1 24.6 77 77 A L E -Hi 133 123B 1 45,-3.0 47,-2.8 -2,-0.4 2,-0.3 -0.979 28.2-119.4-127.8 142.4 6.1 27.1 21.9 78 78 A S E - i 0 124B 8 54,-2.9 2,-0.4 -2,-0.4 54,-0.3 -0.593 36.8-156.7 -75.4 137.7 4.6 29.1 19.0 79 79 A V - 0 0 17 45,-2.5 3,-0.3 -2,-0.3 47,-0.2 -0.947 22.0-145.2-122.1 143.1 6.0 27.5 15.8 80 80 A D S S+ 0 0 126 -2,-0.4 2,-0.3 1,-0.3 -1,-0.1 0.936 96.8 6.3 -66.8 -45.5 6.5 29.0 12.3 81 81 A N > - 0 0 79 1,-0.1 4,-2.8 2,-0.0 -1,-0.3 -0.853 65.4-169.3-144.3 99.3 5.7 25.8 10.5 82 82 A A H > S+ 0 0 0 -2,-0.3 4,-2.4 -3,-0.3 5,-0.2 0.927 88.3 50.0 -54.8 -52.6 4.6 22.9 12.6 83 83 A A H > S+ 0 0 52 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.941 113.2 47.6 -54.7 -47.1 4.8 20.3 9.9 84 84 A E H > S+ 0 0 86 1,-0.2 4,-2.8 2,-0.2 5,-0.3 0.939 108.2 53.4 -62.1 -45.9 8.3 21.4 9.0 85 85 A A H X S+ 0 0 10 -4,-2.8 4,-3.2 1,-0.3 -1,-0.2 0.913 107.2 53.6 -55.4 -41.6 9.5 21.5 12.6 86 86 A C H X S+ 0 0 1 -4,-2.4 4,-2.5 2,-0.2 -1,-0.3 0.855 109.4 48.1 -60.5 -38.2 8.3 17.9 13.0 87 87 A E H X S+ 0 0 92 -4,-1.7 4,-1.3 -3,-0.3 -2,-0.2 0.978 112.9 46.9 -66.4 -52.6 10.3 16.9 10.0 88 88 A K H < S+ 0 0 73 -4,-2.8 3,-0.4 1,-0.2 -2,-0.2 0.894 114.0 49.8 -53.0 -44.1 13.4 18.7 11.3 89 89 A I H >< S+ 0 0 0 -4,-3.2 3,-1.9 -5,-0.3 -1,-0.2 0.950 105.1 55.9 -61.6 -49.8 12.8 17.1 14.7 90 90 A R H 3< S+ 0 0 102 -4,-2.5 3,-0.2 1,-0.3 4,-0.2 0.708 114.4 39.6 -56.0 -26.7 12.4 13.6 13.3 91 91 A Q T 3< S+ 0 0 148 -4,-1.3 -1,-0.3 -3,-0.4 -2,-0.2 0.237 111.3 58.4-112.0 15.3 15.8 13.7 11.6 92 92 A N S < S- 0 0 81 -3,-1.9 -1,-0.2 -4,-0.2 -2,-0.1 -0.249 126.4 -64.7-139.9 52.2 17.7 15.5 14.3 93 93 A G S S+ 0 0 54 -3,-0.2 2,-0.3 1,-0.2 -3,-0.1 0.994 99.1 101.0 65.6 68.0 17.6 13.5 17.5 94 94 A G - 0 0 18 -4,-0.2 2,-0.3 -5,-0.1 -1,-0.2 -0.983 58.0-128.7-171.7 162.0 13.9 13.6 18.4 95 95 A N E -J 114 0B 95 19,-0.7 19,-2.1 -2,-0.3 2,-0.7 -0.893 14.1-142.8-118.8 147.1 10.5 11.9 18.4 96 96 A V E +J 113 0B 22 -2,-0.3 17,-0.3 17,-0.2 3,-0.2 -0.951 19.7 175.8-113.3 109.5 7.2 13.2 17.1 97 97 A T E S+ 0 0 75 15,-1.3 2,-0.3 -2,-0.7 16,-0.2 0.594 76.8 27.6 -89.5 -13.9 4.5 12.0 19.5 98 98 A R E S-J 112 0B 77 14,-1.9 14,-1.9 0, 0.0 -1,-0.3 -0.799 85.8-132.2-152.4 102.1 1.8 13.9 17.7 99 99 A E E - 0 0 100 -2,-0.3 11,-0.2 -3,-0.2 -16,-0.1 -0.123 41.8 -84.5 -53.0 149.4 2.1 14.7 14.0 100 100 A A E S+ 0 0 32 -18,-0.1 11,-0.2 -17,-0.1 -1,-0.2 -0.344 75.5 123.6 -59.6 130.1 1.3 18.2 12.9 101 101 A G E -J 110 0B 16 9,-2.0 9,-1.8 -3,-0.1 3,-0.1 -0.903 63.3 -63.5 177.6 153.4 -2.4 18.7 12.4 102 102 A P E -J 109 0B 81 0, 0.0 2,-0.3 0, 0.0 7,-0.2 -0.016 61.3-102.2 -44.0 149.0 -5.4 20.7 13.4 103 103 A V > - 0 0 52 5,-1.7 3,-3.2 1,-0.1 5,-0.1 -0.550 45.4 -88.2 -79.5 139.3 -6.4 20.4 17.0 104 104 A K T 3 S+ 0 0 130 1,-0.3 -1,-0.1 -2,-0.3 3,-0.1 -0.232 117.1 6.6 -49.6 117.4 -9.4 18.2 17.9 105 105 A G T 3 S+ 0 0 94 1,-0.3 -1,-0.3 -3,-0.1 2,-0.2 0.602 127.7 69.1 82.3 14.2 -12.5 20.4 17.5 106 106 A G S < S- 0 0 38 -3,-3.2 -1,-0.3 2,-0.1 3,-0.0 -0.622 75.2-127.0-140.2-161.7 -10.4 23.3 16.1 107 107 A T + 0 0 122 -2,-0.2 -1,-0.1 -3,-0.1 -3,-0.1 0.521 68.3 111.6-127.6 -28.5 -8.4 24.5 13.2 108 108 A T - 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