==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE, HYDROLASE 10-OCT-06 2IOB . COMPND 2 MOLECULE: BIFUNCTIONAL GLUTATHIONYLSPERMIDINE . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR C.H.PAI,B.Y.CHIANG,T.P.KO,C.C.CHOU,C.M.CHONG,F.J.YEN, . 1153 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 47294.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 750 65.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 40 3.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 228 19.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 8 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 13 1.1 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 . 4 0.3 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 . 98 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 136 11.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 218 18.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 0.8 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 2 6 2 1 1 2 4 2 0 2 0 0 1 1 0 0 0 0 0 0 0 0 1 1 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 4 2 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 0 PARALLEL BRIDGES PER LADDER . 12 8 3 14 6 2 2 0 2 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 . 4 5 5 0 2 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 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 12 A F 0 0 68 0, 0.0 2,-1.2 0, 0.0 15,-0.2 0.000 360.0 360.0 360.0-144.3 48.3 -27.6 17.3 2 13 A G + 0 0 35 13,-0.1 2,-0.4 16,-0.1 15,-0.2 0.108 360.0 161.4 -25.8 61.3 44.8 -26.2 18.0 3 14 A T E -A 16 0A 69 -2,-1.2 13,-2.3 13,-0.5 2,-0.6 -0.724 42.8-120.6 -97.0 138.4 43.0 -29.5 18.5 4 15 A L E +A 15 0A 45 -2,-0.4 11,-0.2 11,-0.2 3,-0.1 -0.626 30.9 177.3 -75.0 119.2 39.6 -29.6 20.2 5 16 A L E - 0 0 7 9,-3.4 139,-3.5 -2,-0.6 2,-0.3 0.621 53.7 -75.5 -99.1 -13.6 40.0 -31.9 23.2 6 17 A G E -A 14 0A 18 8,-0.9 8,-3.4 137,-0.2 -1,-0.4 -0.932 53.0 -76.1 148.3-165.6 36.5 -31.6 24.7 7 18 A Y E -A 13 0A 8 141,-0.4 6,-0.2 -2,-0.3 3,-0.1 -0.958 23.0-141.1-132.3 148.0 34.4 -29.0 26.6 8 19 A A E >> -A 12 0A 0 4,-3.2 4,-1.4 -2,-0.3 3,-1.1 -0.565 58.2 -61.9 -93.8 168.5 34.2 -27.8 30.2 9 20 A P T 34 S+ 0 0 4 0, 0.0 3,-0.3 0, 0.0 -1,-0.2 -0.159 123.4 39.3 -52.0 144.9 30.8 -27.1 31.7 10 21 A G T 34 S- 0 0 2 1014,-2.4 1014,-0.1 1,-0.2 1017,-0.1 0.381 130.5 -73.9 95.1 -0.6 28.8 -24.3 29.9 11 22 A G T <4 S+ 0 0 1 -3,-1.1 2,-0.6 1015,-0.2 -1,-0.2 0.770 81.8 159.2 84.9 25.8 29.9 -25.4 26.5 12 23 A V E < -A 8 0A 0 -4,-1.4 -4,-3.2 -3,-0.3 -1,-0.2 -0.742 36.0-131.3 -90.3 118.6 33.5 -24.0 26.9 13 24 A A E -A 7 0A 4 -2,-0.6 2,-0.6 -6,-0.2 -6,-0.3 -0.377 9.1-149.1 -73.0 136.2 35.9 -25.6 24.4 14 25 A I E -A 6 0A 1 -8,-3.4 -9,-3.4 -2,-0.1 -8,-0.9 -0.917 20.7-171.5-103.3 119.4 39.3 -27.0 25.6 15 26 A Y E -A 4 0A 55 -2,-0.6 123,-0.7 -11,-0.2 2,-0.4 -0.848 22.4-122.6-112.4 150.8 42.0 -26.8 22.9 16 27 A S E -A 3 0A 5 -13,-2.3 -13,-0.5 -2,-0.3 2,-0.3 -0.741 15.4-152.4 -90.6 138.6 45.5 -28.2 22.7 17 28 A S + 0 0 5 -2,-0.4 2,-1.3 29,-0.2 -1,-0.1 -0.394 28.4 160.6-107.4 54.7 48.2 -25.6 22.3 18 29 A D + 0 0 72 -2,-0.3 3,-0.2 1,-0.2 -16,-0.1 -0.615 6.0 170.8 -76.8 95.3 51.0 -27.7 20.5 19 30 A Y > + 0 0 87 -2,-1.3 3,-0.8 1,-0.2 -1,-0.2 0.999 54.7 86.8 -66.1 -66.3 53.1 -24.9 19.0 20 31 A S T 3 S+ 0 0 106 1,-0.3 2,-1.0 -19,-0.0 -1,-0.2 0.417 70.9 75.1 6.4 -72.0 56.0 -27.0 17.8 21 32 A S T 3 S+ 0 0 81 -3,-0.2 -1,-0.3 2,-0.0 2,-0.3 0.384 105.9 13.2 -40.6 1.2 54.5 -27.9 14.4 22 33 A L S < S- 0 0 131 -2,-1.0 5,-0.1 -3,-0.8 -3,-0.0 -0.957 94.4 -27.8-164.5-174.6 55.2 -24.4 13.1 23 34 A D - 0 0 61 -2,-0.3 4,-0.4 1,-0.1 -1,-0.1 0.106 25.7-161.5 -46.1 149.0 56.8 -20.9 13.1 24 35 A P S > S+ 0 0 96 0, 0.0 4,-1.4 0, 0.0 3,-0.3 0.844 91.6 57.7 -94.1 -54.1 58.0 -19.0 16.2 25 36 A Q H > S+ 0 0 149 1,-0.2 4,-1.1 2,-0.2 5,-0.1 0.854 116.1 36.3 -44.2 -44.9 58.1 -15.6 14.5 26 37 A E H > S+ 0 0 93 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.736 100.1 70.7 -88.8 -24.9 54.5 -15.8 13.5 27 38 A Y H 4 S+ 0 0 25 -4,-0.4 -1,-0.2 -3,-0.3 -2,-0.2 0.909 109.3 40.2 -57.9 -38.2 52.9 -17.6 16.5 28 39 A E H < S+ 0 0 123 -4,-1.4 -2,-0.2 1,-0.1 5,-0.1 0.998 124.4 29.8 -70.7 -71.5 53.4 -14.4 18.4 29 40 A D H < S+ 0 0 106 -4,-1.1 2,-0.2 3,-0.1 -2,-0.2 0.690 90.8 101.9 -66.0 -29.3 52.6 -11.6 16.0 30 41 A D >< - 0 0 63 -4,-2.1 3,-2.1 1,-0.2 4,-0.1 -0.436 67.2-141.1 -67.3 129.4 50.0 -13.2 13.7 31 42 A A G > S+ 0 0 51 1,-0.3 3,-1.7 -2,-0.2 -1,-0.2 0.705 95.9 79.0 -58.9 -19.6 46.4 -12.1 14.6 32 43 A V G 3 S+ 0 0 88 1,-0.3 -1,-0.3 3,-0.0 -5,-0.1 0.679 89.9 53.4 -66.3 -13.8 45.4 -15.7 13.9 33 44 A F G < S+ 0 0 32 -3,-2.1 12,-2.7 -7,-0.2 2,-0.6 0.308 84.7 98.5-102.6 7.6 46.7 -16.7 17.3 34 45 A R E < -B 44 0B 39 -3,-1.7 2,-0.4 10,-0.2 10,-0.2 -0.875 67.5-144.4 -99.4 120.5 44.7 -14.2 19.2 35 46 A S E +B 43 0B 5 8,-3.2 7,-2.9 -2,-0.6 8,-1.3 -0.702 25.9 171.8 -86.9 133.0 41.6 -15.7 20.7 36 47 A Y E -B 41 0B 54 -2,-0.4 2,-0.5 5,-0.2 5,-0.2 -0.946 30.2-149.4-137.6 158.7 38.4 -13.5 20.9 37 48 A I E > S-B 40 0B 38 3,-1.9 3,-2.7 -2,-0.3 2,-0.3 -0.968 78.9 -46.7-131.7 109.3 34.8 -13.8 21.6 38 49 A D T 3 S- 0 0 122 -2,-0.5 -2,-0.0 1,-0.3 0, 0.0 -0.482 125.9 -25.5 62.3-121.4 32.8 -11.4 19.6 39 50 A D T 3 S+ 0 0 94 -2,-0.3 2,-0.5 -3,-0.1 -1,-0.3 0.365 114.0 104.0-104.1 9.1 34.9 -8.3 20.2 40 51 A E E < S-B 37 0B 29 -3,-2.7 -3,-1.9 1,-0.0 2,-0.3 -0.802 70.6-126.4 -99.1 123.1 36.5 -9.1 23.5 41 52 A Y E +B 36 0B 38 -2,-0.5 -5,-0.2 -5,-0.2 -2,-0.1 -0.505 29.8 175.7 -66.8 120.8 40.1 -10.3 23.6 42 53 A M E - 0 0 0 -7,-2.9 2,-0.3 -2,-0.3 -6,-0.2 0.892 44.4 -87.3 -89.7 -55.3 40.4 -13.6 25.4 43 54 A G E -B 35 0B 1 -8,-1.3 -8,-3.2 10,-0.1 2,-0.5 -0.980 54.0 -39.3 172.5-162.2 44.0 -14.6 25.1 44 55 A H E > S-B 34 0B 29 -2,-0.3 3,-3.0 -10,-0.2 2,-0.4 -0.822 79.4 -82.9 -94.9 128.1 46.8 -16.3 23.2 45 56 A K T 3 S- 0 0 53 -12,-2.7 3,-0.1 -2,-0.5 -43,-0.1 -0.649 103.3 -6.1 -75.7 134.9 45.7 -19.6 21.6 46 57 A W T 3 S+ 0 0 28 -2,-0.4 -1,-0.3 1,-0.2 92,-0.2 -0.413 92.5 131.7-124.2 70.1 45.7 -21.9 23.2 47 58 A Q <> - 0 0 52 -3,-3.0 4,-2.1 90,-0.1 -1,-0.2 -0.166 62.7-109.2 -78.8 169.2 47.2 -21.1 26.6 48 59 A C H > S+ 0 0 10 1,-0.2 4,-1.8 2,-0.2 89,-0.2 0.917 118.7 49.3 -62.5 -45.3 46.2 -21.7 30.2 49 60 A V H > S+ 0 0 13 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.883 108.8 54.6 -63.1 -36.2 45.5 -18.0 30.8 50 61 A E H > S+ 0 0 0 -6,-0.3 4,-2.5 1,-0.2 5,-0.2 0.926 106.2 49.8 -65.7 -44.4 43.4 -17.9 27.7 51 62 A F H X S+ 0 0 1 -4,-2.1 4,-2.1 1,-0.2 -1,-0.2 0.874 110.4 51.3 -63.5 -35.2 41.2 -20.8 28.8 52 63 A A H X S+ 0 0 0 -4,-1.8 4,-2.0 2,-0.2 -1,-0.2 0.871 111.4 45.3 -70.0 -38.4 40.6 -19.2 32.2 53 64 A R H X S+ 0 0 7 -4,-2.0 4,-2.6 2,-0.2 -2,-0.2 0.937 116.3 46.5 -70.7 -45.9 39.5 -15.8 30.9 54 65 A R H X S+ 0 0 10 -4,-2.5 4,-2.4 -5,-0.2 5,-0.3 0.873 110.9 51.5 -67.3 -33.3 37.3 -17.4 28.2 55 66 A F H X S+ 0 0 0 -4,-2.1 4,-2.0 -5,-0.2 5,-0.3 0.967 114.6 43.0 -65.2 -48.7 35.7 -19.8 30.7 56 67 A L H X>S+ 0 0 4 -4,-2.0 4,-2.5 -5,-0.2 6,-1.3 0.869 116.2 50.4 -62.2 -34.7 34.9 -17.0 33.1 57 68 A F H X5S+ 0 0 14 -4,-2.6 4,-1.5 4,-0.3 -2,-0.2 0.955 113.2 40.5 -69.2 -56.1 33.7 -14.8 30.2 58 69 A L H <5S+ 0 0 26 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.861 125.2 38.4 -61.8 -39.6 31.3 -17.2 28.5 59 70 A N H <5S+ 0 0 6 -4,-2.0 -2,-0.2 -5,-0.3 -1,-0.2 0.820 138.5 6.5 -85.5 -33.4 29.9 -18.5 31.8 60 71 A Y H <5S- 0 0 51 -4,-2.5 -3,-0.2 -5,-0.3 -2,-0.2 0.498 91.7-116.4-127.3 -10.4 29.8 -15.4 34.0 61 72 A G S < S- 0 0 48 1,-0.1 3,-2.9 -20,-0.0 4,-0.5 -0.976 77.1-123.4-131.5 136.3 52.2 -15.3 33.5 70 81 A A G > S+ 0 0 1 -2,-0.4 3,-1.7 1,-0.3 4,-0.5 0.727 106.3 62.3 -36.5 -41.9 49.6 -17.4 35.3 71 82 A W G > S+ 0 0 57 47,-2.0 3,-0.9 1,-0.3 -1,-0.3 0.780 93.6 63.9 -65.4 -24.0 51.3 -17.1 38.7 72 83 A E G X S+ 0 0 4 -3,-2.9 3,-1.5 46,-0.3 4,-0.3 0.727 83.2 76.6 -72.0 -19.1 50.7 -13.4 38.7 73 84 A I G X S+ 0 0 0 -3,-1.7 3,-2.4 -4,-0.5 -1,-0.2 0.888 83.3 67.6 -57.5 -33.6 47.0 -14.0 38.7 74 85 A F G < S+ 0 0 19 -3,-0.9 -1,-0.3 -4,-0.5 -2,-0.2 0.759 93.9 57.7 -57.4 -26.4 47.3 -14.8 42.4 75 86 A S G < S+ 0 0 16 -3,-1.5 -1,-0.3 -4,-0.3 2,-0.2 0.498 84.5 104.7 -83.5 -2.9 48.2 -11.2 43.1 76 87 A L < - 0 0 7 -3,-2.4 3,-0.0 -4,-0.3 -3,-0.0 -0.563 47.8-170.6 -83.1 143.0 45.0 -9.8 41.6 77 88 A R + 0 0 43 -2,-0.2 13,-2.1 14,-0.0 2,-0.3 0.138 63.3 38.3-117.6 18.8 42.2 -8.5 43.9 78 89 A F E - D 0 89C 6 11,-0.3 2,-0.3 102,-0.0 -13,-0.3 -0.992 59.8-140.9-158.4 160.5 39.3 -8.0 41.5 79 90 A L E - D 0 88C 9 9,-2.3 9,-3.5 -2,-0.3 2,-0.6 -0.921 27.4-123.3-119.3 150.9 37.6 -9.4 38.4 80 91 A R E -CD 63 87C 23 -17,-2.9 -17,-2.3 -2,-0.3 2,-0.7 -0.869 10.3-148.0 -98.1 120.4 36.2 -7.2 35.6 81 92 A E E >> -CD 62 86C 51 5,-3.0 4,-0.9 -2,-0.6 5,-0.7 -0.771 20.1-152.2 -80.0 112.9 32.4 -7.6 34.8 82 93 A V T >45S+ 0 0 9 -21,-2.0 3,-0.6 -2,-0.7 -1,-0.2 0.923 79.1 57.3 -60.1 -50.6 32.6 -6.8 31.1 83 94 A V T 345S+ 0 0 38 -22,-0.4 -1,-0.2 1,-0.3 216,-0.1 0.876 128.6 14.0 -50.5 -49.4 29.2 -5.3 30.2 84 95 A N T 345S- 0 0 50 -3,-0.1 -1,-0.3 2,-0.0 -2,-0.2 0.237 100.9-120.7-107.1 2.5 29.3 -2.5 32.7 85 96 A D T <<5 + 0 0 4 -4,-0.9 -3,-0.2 -3,-0.6 180,-0.1 0.803 49.1 173.2 56.7 31.8 33.0 -2.6 33.5 86 97 A N E < -D 81 0C 59 -5,-0.7 -5,-3.0 1,-0.1 2,-0.7 -0.428 31.8-131.0 -71.4 148.0 32.2 -3.3 37.3 87 98 A I E -D 80 0C 45 -7,-0.2 -7,-0.2 -2,-0.1 -1,-0.1 -0.909 25.5-162.4 -99.1 112.6 35.2 -4.1 39.5 88 99 A L E -D 79 0C 30 -9,-3.5 -9,-2.3 -2,-0.7 93,-0.1 -0.856 23.8-109.7-102.4 131.8 34.2 -7.2 41.5 89 100 A P E -D 78 0C 43 0, 0.0 2,-0.4 0, 0.0 92,-0.4 -0.323 33.3-166.3 -62.4 136.8 36.2 -8.0 44.6 90 101 A L - 0 0 1 -13,-2.1 2,-0.3 90,-0.2 90,-0.2 -0.997 2.2-159.5-123.8 128.0 38.4 -11.1 44.2 91 102 A Q E -E 179 0D 19 88,-3.1 88,-2.3 -2,-0.4 2,-0.4 -0.825 5.6-145.3-110.3 150.4 40.0 -12.9 47.2 92 103 A A E -E 178 0D 0 96,-0.4 96,-2.9 -2,-0.3 86,-0.2 -0.946 12.2-172.0-115.1 135.0 43.0 -15.3 47.4 93 104 A F E -E 177 0D 0 84,-2.5 84,-1.8 -2,-0.4 94,-0.1 -0.983 22.6-125.3-128.6 131.8 43.3 -18.2 49.8 94 105 A P E > -E 176 0D 45 0, 0.0 3,-1.2 0, 0.0 82,-0.3 -0.344 39.6 -87.7 -72.8 160.5 46.4 -20.3 50.2 95 106 A N T 3 S+ 0 0 46 80,-1.4 69,-0.2 79,-0.4 81,-0.0 -0.473 120.6 40.2 -62.4 141.3 46.4 -24.1 49.8 96 107 A G T 3 S+ 0 0 26 67,-2.0 -1,-0.3 1,-0.2 68,-0.2 0.574 87.9 152.5 93.4 10.0 45.5 -25.4 53.3 97 108 A S B < -F 163 0D 3 -3,-1.2 66,-3.2 66,-0.6 -1,-0.2 -0.344 57.0-134.1 -79.0 152.5 43.0 -22.7 54.0 98 109 A P S S+ 0 0 55 0, 0.0 2,-0.8 0, 0.0 -1,-0.1 0.655 96.1 83.9 -73.3 -16.3 39.9 -22.9 56.3 99 110 A R S S- 0 0 66 87,-0.2 -2,-0.2 -5,-0.1 64,-0.1 -0.824 84.7-140.8 -87.6 112.4 38.2 -21.2 53.2 100 111 A A - 0 0 23 -2,-0.8 62,-0.0 1,-0.1 64,-0.0 -0.400 19.2 -98.7 -75.9 152.5 37.3 -24.2 51.0 101 112 A P - 0 0 7 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.342 40.8-153.0 -66.5 146.1 37.5 -24.1 47.2 102 113 A V > - 0 0 51 76,-0.1 3,-1.5 24,-0.0 2,-0.2 -0.786 28.9 -88.0-116.1 165.7 34.2 -23.4 45.4 103 114 A A T 3 S+ 0 0 20 916,-0.3 22,-0.2 -2,-0.3 918,-0.1 -0.555 117.5 29.0 -70.1 134.6 33.0 -24.4 41.9 104 115 A G T 3 S+ 0 0 14 20,-3.4 -1,-0.2 1,-0.3 21,-0.1 0.240 88.8 139.8 97.9 -11.6 34.1 -21.7 39.5 105 116 A A < - 0 0 2 -3,-1.5 19,-2.3 19,-0.2 2,-0.5 -0.240 56.7-117.3 -67.0 149.9 37.2 -20.7 41.5 106 117 A L E -GH 123 178D 4 72,-1.5 72,-2.3 17,-0.2 2,-0.6 -0.783 26.1-156.2 -86.1 131.7 40.5 -19.9 39.8 107 118 A L E -GH 122 177D 0 15,-3.1 15,-2.3 -2,-0.5 2,-0.4 -0.969 12.8-164.1-113.5 118.3 43.2 -22.3 40.9 108 119 A I E -GH 121 176D 0 68,-2.7 68,-1.7 -2,-0.6 67,-1.4 -0.866 12.0-158.7-112.3 137.3 46.7 -20.9 40.5 109 120 A W E -GH 120 174D 0 11,-2.9 11,-1.7 -2,-0.4 65,-0.2 -0.898 19.2-133.7-105.3 137.6 50.1 -22.7 40.5 110 121 A D - 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