==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 23-SEP-05 2C21 . COMPND 2 MOLECULE: TRYPANOTHIONE-DEPENDENT GLYOXALASE I; . SOURCE 2 ORGANISM_SCIENTIFIC: LEISHMANIA MAJOR; . AUTHOR A.ARIZA,T.J.VICKERS,N.GREIG,K.A.ARMOUR,I.M.EGGLESTON,A.H.FAI . 834 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 38228.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 604 72.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 73 8.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 216 25.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 12 1.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 6 0.7 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 . 48 5.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 45 5.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 179 21.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 30 3.6 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 11 0 0 0 1 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 0 11 1 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 6 0 6 12 6 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 6 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 3 A S 0 0 119 0, 0.0 2,-0.3 0, 0.0 220,-0.1 0.000 360.0 360.0 360.0 126.2 52.2 -18.7 25.1 2 4 A R - 0 0 83 218,-0.1 2,-0.3 164,-0.1 218,-0.2 -0.932 360.0-170.9-135.6 158.5 49.6 -15.9 24.6 3 5 A R E -A 219 0A 55 216,-1.6 216,-3.0 -2,-0.3 2,-0.4 -0.994 31.4-112.4-153.4 139.3 45.9 -15.7 24.1 4 6 A M E +A 218 0A 5 190,-0.3 214,-0.2 -2,-0.3 190,-0.2 -0.647 36.4 179.9 -66.6 121.4 43.2 -13.2 23.2 5 7 A L E - 0 0 4 212,-3.1 50,-2.3 -2,-0.4 2,-0.3 0.873 48.2 -31.6 -98.2 -45.9 41.1 -13.0 26.4 6 8 A H E -Ab 217 55A 0 211,-1.1 211,-2.7 48,-0.3 2,-0.4 -0.989 41.0-124.3-165.2 168.5 38.3 -10.5 25.7 7 9 A T E -Ab 216 56A 0 48,-1.5 50,-2.7 -2,-0.3 2,-0.4 -0.989 28.7-147.1-121.2 134.2 37.0 -7.4 24.0 8 10 A M E +Ab 215 57A 10 207,-3.3 206,-2.4 -2,-0.4 207,-1.0 -0.883 18.8 173.4-109.0 133.5 35.6 -4.5 26.0 9 11 A I E -Ab 213 58A 2 48,-2.5 50,-1.9 -2,-0.4 2,-0.4 -0.961 28.7-125.1-129.3 148.8 32.8 -2.2 25.0 10 12 A R E - b 0 59A 70 202,-1.6 2,-0.3 -2,-0.3 50,-0.2 -0.779 29.1-165.0 -95.4 141.1 31.1 0.5 27.2 11 13 A V - 0 0 0 48,-2.5 50,-0.4 -2,-0.4 3,-0.2 -0.930 25.0-140.6-130.7 149.4 27.3 0.3 27.5 12 14 A G S S+ 0 0 2 -2,-0.3 2,-0.3 53,-0.3 51,-0.1 0.712 91.7 21.6 -79.1 -22.8 24.6 2.7 28.7 13 15 A D > - 0 0 67 1,-0.1 4,-1.9 2,-0.0 -1,-0.2 -0.898 59.2-160.3-155.9 106.7 22.4 0.2 30.5 14 16 A L H > S+ 0 0 25 -2,-0.3 4,-3.1 1,-0.2 5,-0.3 0.924 91.3 56.7 -57.2 -49.1 23.6 -3.2 31.9 15 17 A D H > S+ 0 0 126 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.930 111.2 41.9 -52.5 -50.3 20.1 -4.7 32.1 16 18 A R H > S+ 0 0 98 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.869 116.3 48.5 -70.3 -33.0 19.3 -4.1 28.5 17 19 A S H X S+ 0 0 0 -4,-1.9 4,-2.7 2,-0.2 5,-0.3 0.935 111.8 48.8 -70.4 -45.2 22.7 -5.2 27.2 18 20 A I H X S+ 0 0 24 -4,-3.1 4,-2.3 1,-0.2 5,-0.4 0.899 109.9 53.1 -59.3 -41.6 22.7 -8.4 29.3 19 21 A K H X>S+ 0 0 109 -4,-2.1 4,-2.0 -5,-0.3 5,-0.8 0.920 111.8 46.0 -59.1 -46.8 19.2 -9.2 28.0 20 22 A F H X>S+ 0 0 10 -4,-1.9 4,-1.5 3,-0.2 5,-1.4 0.961 115.0 43.4 -59.4 -55.8 20.4 -8.8 24.4 21 23 A Y H <5S+ 0 0 2 -4,-2.7 6,-2.4 3,-0.2 -2,-0.2 0.829 124.3 36.1 -69.8 -29.7 23.6 -10.9 24.7 22 24 A T H X5S+ 0 0 39 -4,-2.3 4,-1.7 -5,-0.3 -3,-0.2 0.957 128.1 29.5 -81.9 -61.2 22.0 -13.6 26.7 23 25 A E H <5S+ 0 0 107 -4,-2.0 -3,-0.2 -5,-0.4 -2,-0.2 0.883 131.8 33.4 -73.1 -39.9 18.4 -13.9 25.3 24 26 A R T <>> +C 40 0A 28 5,-3.0 5,-1.3 -2,-0.4 3,-1.3 -0.709 1.2 178.1-126.1 80.2 33.1 -0.7 42.2 36 38 A P G >45S+ 0 0 74 0, 0.0 3,-0.9 0, 0.0 -1,-0.1 0.843 81.0 55.1 -52.6 -39.6 30.6 1.8 43.7 37 39 A E G 345S+ 0 0 170 1,-0.3 -2,-0.0 2,-0.1 0, 0.0 0.767 114.1 40.2 -68.2 -27.8 33.4 4.2 44.9 38 40 A D G <45S- 0 0 106 -3,-1.3 -1,-0.3 2,-0.2 3,-0.1 0.308 111.5-124.8 -99.9 4.1 34.8 4.4 41.4 39 41 A K T <<5 + 0 0 137 -3,-0.9 23,-2.1 -4,-0.6 2,-0.3 0.860 68.7 106.2 58.8 44.5 31.3 4.5 39.9 40 42 A Y E < -CD 35 61A 61 -5,-1.3 -5,-3.0 21,-0.2 2,-0.4 -0.994 46.7-161.0-149.3 160.0 31.6 1.6 37.5 41 43 A T E -CD 34 60A 14 19,-2.0 19,-2.9 -2,-0.3 2,-0.4 -0.997 8.9-156.2-136.6 135.3 30.6 -2.1 36.9 42 44 A L E -CD 33 59A 23 -9,-2.9 -9,-2.7 -2,-0.4 2,-0.4 -0.917 7.0-170.8-109.7 141.8 32.1 -4.7 34.7 43 45 A V E -CD 32 58A 0 15,-2.3 15,-3.1 -2,-0.4 2,-0.5 -0.997 8.2-155.7-131.8 128.0 30.2 -7.8 33.3 44 46 A F E +CD 31 57A 5 -13,-2.6 -14,-3.2 -2,-0.4 -13,-1.3 -0.914 19.1 173.5-105.5 125.5 31.9 -10.6 31.5 45 47 A L E +CD 29 56A 0 11,-3.0 11,-3.3 -2,-0.5 2,-0.3 -0.957 9.9 131.1-129.4 150.5 29.7 -12.7 29.1 46 48 A G E -C 28 0A 0 -18,-1.9 -18,-2.6 -2,-0.3 9,-0.1 -0.979 63.9 -89.8-175.0-174.8 30.5 -15.4 26.7 47 49 A Y S S+ 0 0 57 7,-0.3 95,-0.1 -2,-0.3 8,-0.1 0.393 108.7 5.6 -94.2 0.3 29.9 -18.8 25.3 48 50 A G S S- 0 0 8 -20,-0.1 -20,-0.1 6,-0.1 -1,-0.1 -0.961 97.8 -64.8-167.9 170.4 32.2 -20.4 27.8 49 51 A P >> - 0 0 34 0, 0.0 3,-1.7 0, 0.0 4,-1.2 -0.265 47.1-111.3 -63.7 154.8 34.4 -19.5 30.8 50 52 A E T 34 S+ 0 0 4 1,-0.3 5,-0.1 2,-0.2 216,-0.1 0.769 114.5 68.2 -55.5 -25.7 37.3 -17.1 30.5 51 53 A M T 34 S+ 0 0 64 1,-0.2 -1,-0.3 215,-0.1 215,-0.1 0.768 119.8 15.9 -68.5 -26.4 39.6 -20.1 31.1 52 54 A S T <4 S+ 0 0 87 -3,-1.7 2,-0.3 1,-0.0 -1,-0.2 0.330 123.7 54.1-126.4 3.8 38.7 -21.7 27.8 53 55 A S S < S- 0 0 27 -4,-1.2 2,-0.5 -5,-0.1 -1,-0.0 -0.941 71.7-120.0-142.0 157.3 37.0 -18.9 25.8 54 56 A T - 0 0 13 -2,-0.3 -7,-0.3 90,-0.2 90,-0.3 -0.887 48.4-171.5 -98.4 126.1 37.5 -15.4 24.5 55 57 A V E -b 6 0A 0 -50,-2.3 -48,-1.5 -2,-0.5 2,-0.4 -0.453 24.4-102.6-119.1-178.1 34.7 -13.3 26.0 56 58 A L E -bD 7 45A 1 -11,-3.3 -11,-3.0 -50,-0.2 2,-0.5 -0.937 25.4-158.8-111.7 132.2 32.9 -10.0 26.0 57 59 A E E -bD 8 44A 11 -50,-2.7 -48,-2.5 -2,-0.4 2,-0.5 -0.969 4.1-163.1-112.3 122.7 33.4 -7.4 28.7 58 60 A L E -bD 9 43A 0 -15,-3.1 -15,-2.3 -2,-0.5 2,-0.5 -0.904 2.4-161.0-102.8 133.4 30.8 -4.7 29.3 59 61 A T E -bD 10 42A 11 -50,-1.9 -48,-2.5 -2,-0.5 2,-0.5 -0.968 3.2-167.1-112.6 125.5 31.7 -1.6 31.3 60 62 A Y E - D 0 41A 54 -19,-2.9 -19,-2.0 -2,-0.5 2,-0.6 -0.972 6.3-157.1-109.1 123.3 29.0 0.6 32.8 61 63 A N E > - D 0 40A 53 -2,-0.5 3,-2.4 -50,-0.4 -21,-0.2 -0.915 36.6-102.9 -96.9 124.3 29.9 4.0 34.1 62 64 A Y T 3 S+ 0 0 81 -23,-2.1 3,-0.1 -2,-0.6 -50,-0.0 -0.161 101.9 4.1 -52.7 124.7 27.3 5.2 36.6 63 65 A G T 3 S+ 0 0 63 1,-0.2 2,-0.7 -51,-0.1 -1,-0.3 0.489 96.6 116.9 80.2 4.3 24.9 7.7 35.1 64 66 A V < + 0 0 59 -3,-2.4 -3,-0.3 -53,-0.1 -1,-0.2 -0.933 32.9 167.6-103.6 111.1 26.3 7.5 31.6 65 67 A T + 0 0 93 -2,-0.7 2,-0.3 1,-0.1 -53,-0.3 0.428 53.1 39.7-110.2 -3.8 23.4 6.1 29.5 66 68 A S - 0 0 89 -55,-0.1 2,-0.4 -54,-0.1 -1,-0.1 -0.997 53.5-165.2-148.6 146.9 24.5 6.6 25.9 67 69 A Y - 0 0 30 -2,-0.3 2,-0.3 46,-0.3 -55,-0.1 -0.996 13.9-144.4-129.6 132.7 27.6 6.3 23.8 68 70 A K - 0 0 179 -2,-0.4 143,-0.4 46,-0.0 2,-0.3 -0.742 26.0-126.3 -91.1 151.5 28.2 7.7 20.3 69 71 A H - 0 0 66 -2,-0.3 2,-0.1 141,-0.1 140,-0.0 -0.773 10.0-147.8-109.8 141.9 30.3 5.7 17.9 70 72 A D - 0 0 25 -2,-0.3 139,-0.1 1,-0.0 -1,-0.0 -0.354 28.1-119.5 -83.5 173.9 33.4 6.4 15.8 71 73 A E S S+ 0 0 158 137,-0.3 138,-0.1 -2,-0.1 3,-0.1 -0.175 98.9 78.6-107.1 37.4 34.0 4.7 12.4 72 74 A A S S+ 0 0 0 136,-0.2 78,-1.7 135,-0.1 137,-0.1 0.807 76.5 65.6-105.6 -66.8 37.2 3.1 13.8 73 75 A Y E -H 149 0B 16 76,-0.2 76,-0.2 1,-0.1 -1,-0.1 -0.336 67.4-167.7 -59.2 139.7 36.1 0.2 15.8 74 76 A G E - 0 0 3 74,-2.3 42,-0.4 1,-0.3 2,-0.3 0.897 30.4 -84.5 -97.0 -79.6 34.5 -2.4 13.6 75 77 A H E -H 148 0B 9 73,-1.0 73,-3.3 40,-0.1 2,-0.4 -0.967 26.3 -97.4-174.7 173.5 32.6 -5.2 15.3 76 78 A I E -Hi 147 117B 4 40,-1.1 42,-2.8 -2,-0.3 2,-0.4 -0.909 35.4-144.3-107.1 147.9 32.8 -8.6 16.9 77 79 A A E -Hi 146 118B 0 69,-2.7 68,-2.6 -2,-0.4 69,-1.1 -0.934 10.4-163.5-115.3 138.0 31.9 -11.7 14.8 78 80 A I E -Hi 144 119B 0 40,-2.8 42,-2.4 -2,-0.4 2,-0.5 -0.985 14.8-135.5-124.8 128.8 30.1 -14.7 16.1 79 81 A G E +Hi 143 120B 0 64,-2.9 64,-1.5 -2,-0.4 2,-0.2 -0.739 32.6 171.0 -84.7 126.2 30.0 -18.1 14.4 80 82 A V E - i 0 121B 3 40,-3.1 42,-2.4 -2,-0.5 43,-0.4 -0.708 40.9-125.7-127.6 174.9 26.5 -19.7 14.3 81 83 A E S S+ 0 0 144 1,-0.3 2,-0.3 -2,-0.2 40,-0.1 0.720 100.0 22.7 -91.0 -30.1 24.8 -22.7 12.6 82 84 A D > + 0 0 82 1,-0.1 4,-1.5 38,-0.1 -1,-0.3 -0.864 56.7 178.2-147.8 102.6 21.9 -20.8 11.0 83 85 A V H > S+ 0 0 2 21,-0.6 4,-2.9 -2,-0.3 5,-0.2 0.922 85.6 51.4 -70.9 -44.0 22.2 -17.1 10.2 84 86 A K H > S+ 0 0 145 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.934 110.3 49.0 -61.7 -45.7 18.8 -16.8 8.6 85 87 A E H > S+ 0 0 128 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.886 114.0 46.5 -63.3 -39.2 17.0 -18.5 11.5 86 88 A L H X S+ 0 0 6 -4,-1.5 4,-3.0 2,-0.2 -1,-0.2 0.945 110.4 51.3 -65.5 -50.9 18.8 -16.2 14.0 87 89 A V H X S+ 0 0 0 -4,-2.9 4,-3.3 1,-0.2 -2,-0.2 0.873 110.4 50.3 -57.6 -42.5 18.1 -13.0 12.0 88 90 A A H X S+ 0 0 52 -4,-2.6 4,-2.5 2,-0.2 -1,-0.2 0.974 110.6 48.7 -53.6 -60.2 14.5 -13.9 11.8 89 91 A D H X S+ 0 0 60 -4,-2.4 4,-0.9 1,-0.2 -2,-0.2 0.893 113.6 48.4 -49.1 -42.7 14.4 -14.5 15.6 90 92 A M H ><>S+ 0 0 0 -4,-3.0 5,-1.8 1,-0.2 3,-1.4 0.962 107.8 52.3 -61.2 -53.2 16.2 -11.2 16.1 91 93 A R H ><5S+ 0 0 130 -4,-3.3 3,-1.4 1,-0.3 -1,-0.2 0.831 103.3 60.7 -55.7 -33.7 13.8 -9.2 13.8 92 94 A K H 3<5S+ 0 0 169 -4,-2.5 -1,-0.3 1,-0.3 -2,-0.2 0.847 105.6 47.5 -58.3 -35.4 10.9 -10.7 15.9 93 95 A H T <<5S- 0 0 87 -3,-1.4 -1,-0.3 -4,-0.9 -2,-0.2 0.080 122.1-105.5 -99.4 25.3 12.4 -8.9 18.9 94 96 A D T < 5 + 0 0 140 -3,-1.4 -3,-0.2 1,-0.2 -2,-0.1 0.681 64.0 157.9 62.0 24.6 12.8 -5.6 17.2 95 97 A V < - 0 0 14 -5,-1.8 -1,-0.2 -6,-0.1 2,-0.1 -0.671 49.3-110.7 -78.0 125.9 16.6 -5.9 16.9 96 98 A P - 0 0 78 0, 0.0 14,-1.9 0, 0.0 2,-0.7 -0.370 26.4-153.4 -60.4 129.8 17.9 -3.7 14.0 97 99 A I E +J 109 0B 36 12,-0.2 12,-0.2 1,-0.2 3,-0.1 -0.916 15.9 178.1-106.3 107.6 19.1 -5.7 11.1 98 100 A D E + 0 0 96 10,-1.7 2,-0.3 -2,-0.7 11,-0.2 0.866 68.0 2.1 -79.7 -36.1 21.7 -3.7 9.2 99 101 A Y E +J 108 0B 104 9,-1.7 9,-2.8 2,-0.0 2,-0.3 -0.993 55.1 173.4-153.7 144.3 22.6 -6.3 6.5 100 102 A E E -J 107 0B 72 -2,-0.3 7,-0.2 7,-0.3 2,-0.1 -0.879 21.5-145.5-153.2 115.8 21.5 -9.8 5.6 101 103 A D - 0 0 22 5,-2.0 3,-0.2 -2,-0.3 -2,-0.0 -0.350 21.4-119.9 -79.7 166.5 22.7 -11.6 2.4 102 104 A E S S+ 0 0 198 1,-0.2 -1,-0.1 2,-0.1 -18,-0.0 0.771 106.6 59.3 -71.7 -29.0 20.6 -14.0 0.3 103 105 A S S S- 0 0 98 3,-0.1 -1,-0.2 1,-0.1 -19,-0.1 0.777 103.3-121.2 -78.5 -28.0 22.9 -17.0 0.8 104 106 A G S S+ 0 0 21 2,-0.3 -21,-0.6 -3,-0.2 -20,-0.2 0.509 81.6 112.2 95.4 10.5 22.8 -17.2 4.7 105 107 A F S S+ 0 0 54 1,-0.2 16,-2.4 15,-0.1 2,-0.3 0.868 78.1 13.9 -78.8 -38.0 26.6 -16.7 5.1 106 108 A M E + K 0 120B 43 14,-0.2 -5,-2.0 2,-0.0 2,-0.3 -0.986 54.0 166.5-148.3 142.9 26.6 -13.3 6.8 107 109 A A E -JK 100 119B 0 12,-1.8 12,-2.6 -2,-0.3 2,-0.4 -0.975 22.0-140.4-150.0 159.4 24.4 -10.7 8.5 108 110 A F E +JK 99 118B 35 -9,-2.8 -9,-1.7 -2,-0.3 -10,-1.7 -0.997 21.3 177.9-123.2 129.3 25.0 -7.6 10.6 109 111 A V E -JK 97 117B 0 8,-2.3 8,-2.6 -2,-0.4 2,-0.4 -0.838 22.8-126.7-123.1 163.1 22.8 -6.7 13.6 110 112 A V E - 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