==== 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 2IO8 . 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, . 1193 8 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 46903.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 772 64.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 40 3.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 240 20.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 10 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 14 1.2 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 . 1 0.1 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 . 99 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 143 12.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 220 18.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 0.7 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 3 3 2 0 2 2 8 0 0 2 0 0 2 0 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 . 7 8 6 18 4 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 4 4 2 2 1 1 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 10 A A 0 0 54 0, 0.0 19,-0.4 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 169.9 -4.5 -35.6 1.5 2 11 A P > - 0 0 98 0, 0.0 3,-1.5 0, 0.0 18,-0.3 0.023 360.0 -79.4 -48.7 161.5 -7.5 -33.3 0.9 3 12 A F T 3 S+ 0 0 72 17,-0.4 16,-0.2 1,-0.2 18,-0.1 -0.486 116.9 16.4 -66.1 130.2 -6.9 -29.5 0.8 4 13 A G T 3 S+ 0 0 28 14,-3.3 -1,-0.2 1,-0.3 2,-0.2 0.492 84.9 140.8 88.7 1.2 -6.7 -28.2 4.4 5 14 A T < - 0 0 46 -3,-1.5 13,-2.5 131,-0.1 2,-0.3 -0.588 58.3-111.6 -80.9 142.2 -6.1 -31.4 6.2 6 15 A L E +A 17 0A 28 -2,-0.2 11,-0.2 11,-0.2 3,-0.1 -0.613 33.1 179.6 -74.3 128.6 -3.7 -31.2 9.1 7 16 A L E - 0 0 2 9,-2.8 132,-2.2 1,-0.4 2,-0.3 0.480 56.0 -76.2-105.8 -12.4 -0.4 -33.1 8.3 8 17 A G E -A 16 0A 7 8,-0.7 8,-2.5 130,-0.1 -1,-0.4 -0.955 53.7 -68.6 147.0-162.7 1.3 -32.3 11.6 9 18 A Y E -A 15 0A 6 134,-0.4 6,-0.3 -2,-0.3 3,-0.1 -0.959 21.4-140.2-135.7 147.6 3.2 -29.6 13.4 10 19 A A E >> -A 14 0A 0 4,-3.3 3,-1.5 -2,-0.3 4,-1.4 -0.485 61.3 -55.6 -92.1 170.3 6.4 -27.6 13.2 11 20 A P T 34 S+ 0 0 17 0, 0.0 3,-0.4 0, 0.0 -1,-0.2 -0.083 127.4 26.9 -47.7 142.0 8.3 -26.7 16.4 12 21 A G T 34 S- 0 0 1 1028,-0.7 1028,-0.1 1030,-0.3 1031,-0.1 0.465 132.6 -71.1 81.1 1.3 6.3 -24.8 19.0 13 22 A G T <4 S+ 0 0 6 -3,-1.5 2,-0.8 1,-0.2 1048,-0.2 0.828 77.9 159.0 86.0 33.0 3.0 -26.3 17.7 14 23 A V E < -A 10 0A 1 -4,-1.4 -4,-3.3 -3,-0.4 -1,-0.2 -0.809 38.3-129.0 -95.7 109.8 2.6 -24.6 14.3 15 24 A A E -A 9 0A 6 -2,-0.8 2,-0.5 -6,-0.3 -6,-0.3 -0.185 13.4-153.2 -57.4 147.1 0.3 -26.6 12.2 16 25 A I E -A 8 0A 0 -8,-2.5 -9,-2.8 116,-0.0 -8,-0.7 -0.990 18.4-165.9-124.0 114.6 1.3 -27.6 8.6 17 26 A Y E -A 6 0A 61 -2,-0.5 2,-0.2 -11,-0.2 -11,-0.2 -0.704 25.4-101.7-106.5 158.6 -1.7 -28.2 6.3 18 27 A S - 0 0 0 -13,-2.5 -14,-3.3 -2,-0.3 118,-0.1 -0.536 24.6-164.1 -74.4 136.8 -2.2 -29.8 2.9 19 28 A S + 0 0 3 113,-0.3 2,-1.2 -2,-0.2 -16,-0.2 -0.129 35.6 140.9-114.6 37.6 -2.4 -27.3 0.1 20 29 A D - 0 0 69 -19,-0.4 -17,-0.4 -18,-0.3 -2,-0.1 -0.668 31.8-168.5 -85.3 98.3 -3.8 -29.6 -2.6 21 30 A Y 0 0 102 -2,-1.2 -1,-0.2 1,-0.1 -18,-0.0 0.647 360.0 360.0 -59.7 -18.5 -6.4 -27.4 -4.4 22 31 A S 0 0 130 -3,-0.1 -1,-0.1 -20,-0.0 -2,-0.0 0.973 360.0 360.0 -72.0 360.0 -7.8 -30.4 -6.3 23 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 24 40 A D > 0 0 124 0, 0.0 3,-1.3 0, 0.0 4,-0.2 0.000 360.0 360.0 360.0 120.5 -14.9 -15.0 -2.8 25 41 A D G > + 0 0 63 1,-0.3 3,-1.0 2,-0.1 4,-0.4 0.236 360.0 109.1 -67.6 19.4 -11.4 -16.4 -2.1 26 42 A A G > + 0 0 18 1,-0.3 3,-0.8 2,-0.2 -1,-0.3 0.784 68.5 59.3 -66.5 -30.3 -12.0 -14.7 1.2 27 43 A V G < S+ 0 0 103 -3,-1.3 -1,-0.3 1,-0.2 -2,-0.1 0.674 99.3 62.8 -71.4 -15.1 -12.2 -18.1 2.9 28 44 A F G < S+ 0 0 61 -3,-1.0 12,-2.8 -4,-0.2 -1,-0.2 0.686 80.0 95.7 -82.4 -20.6 -8.7 -18.5 1.5 29 45 A R E < -B 39 0B 68 -3,-0.8 2,-0.5 -4,-0.4 10,-0.2 -0.485 65.3-151.8 -69.2 139.2 -7.3 -15.6 3.6 30 46 A S E +B 38 0B 7 8,-2.5 7,-3.2 -2,-0.2 8,-1.3 -0.970 21.5 168.1-119.2 123.1 -5.7 -16.9 6.7 31 47 A Y E -B 36 0B 78 -2,-0.5 2,-0.4 5,-0.2 5,-0.2 -0.747 30.3-151.1-122.7 173.0 -5.5 -14.7 9.8 32 48 A I E > S-B 35 0B 32 3,-1.5 3,-2.3 -2,-0.2 2,-0.2 -0.886 80.7 -43.8-144.7 104.7 -4.7 -15.1 13.5 33 49 A D T 3 S- 0 0 101 -2,-0.4 -2,-0.0 1,-0.3 855,-0.0 -0.475 126.6 -22.8 66.9-131.2 -6.7 -12.4 15.2 34 50 A D T 3 S+ 0 0 99 -2,-0.2 2,-0.6 -3,-0.1 -1,-0.3 0.397 115.2 106.9 -90.4 1.2 -6.3 -9.3 13.1 35 51 A E E < -B 32 0B 17 -3,-2.3 -3,-1.5 2,-0.0 2,-0.4 -0.757 64.3-140.5 -93.6 124.1 -3.1 -10.4 11.5 36 52 A Y E +B 31 0B 61 -2,-0.6 -5,-0.2 -5,-0.2 3,-0.1 -0.628 22.8 175.4 -75.9 126.1 -3.0 -11.6 7.9 37 53 A M E - 0 0 0 -7,-3.2 2,-0.3 -2,-0.4 11,-0.3 0.754 47.2 -90.5-102.0 -39.2 -0.7 -14.6 7.6 38 54 A G E -B 30 0B 2 -8,-1.3 -8,-2.5 10,-0.1 2,-0.4 -0.982 54.6 -37.8 157.9-163.8 -1.2 -15.5 4.0 39 55 A H E > S-B 29 0B 68 -2,-0.3 3,-2.8 -10,-0.2 6,-0.4 -0.760 80.0 -76.0 -94.7 133.0 -3.2 -17.5 1.4 40 56 A K T 3 S- 0 0 57 -12,-2.8 3,-0.1 -2,-0.4 -21,-0.0 -0.607 105.7 -10.1 -71.5 133.3 -4.2 -21.0 2.5 41 57 A W T 3 S+ 0 0 27 -2,-0.3 -1,-0.3 1,-0.2 -37,-0.1 -0.328 90.9 133.6-127.4 71.7 -2.1 -23.0 2.5 42 58 A Q <> - 0 0 62 -3,-2.8 4,-1.9 1,-0.1 -1,-0.2 -0.263 63.7-108.5 -79.9 165.1 1.0 -21.7 0.7 43 59 A C H > S+ 0 0 11 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.856 120.1 51.9 -60.0 -36.5 4.6 -21.8 1.7 44 60 A V H > S+ 0 0 23 2,-0.2 4,-2.4 1,-0.2 5,-0.3 0.899 105.2 55.3 -68.2 -41.4 4.6 -18.0 2.5 45 61 A E H > S+ 0 0 0 -6,-0.4 4,-2.1 1,-0.2 -2,-0.2 0.907 111.0 45.4 -57.2 -44.0 1.5 -18.4 4.8 46 62 A F H X S+ 0 0 0 -4,-1.9 4,-2.7 2,-0.2 5,-0.2 0.943 111.1 51.9 -66.4 -46.2 3.3 -21.1 6.9 47 63 A A H X S+ 0 0 0 -4,-2.1 4,-2.1 1,-0.2 -2,-0.2 0.929 114.9 41.9 -54.3 -50.2 6.6 -19.1 7.1 48 64 A R H X S+ 0 0 8 -4,-2.4 4,-2.4 -11,-0.3 -1,-0.2 0.882 114.2 50.6 -66.4 -43.9 4.8 -16.0 8.4 49 65 A R H X S+ 0 0 14 -4,-2.1 4,-2.5 -5,-0.3 5,-0.2 0.878 110.6 51.0 -63.5 -37.8 2.5 -17.9 10.8 50 66 A F H X S+ 0 0 0 -4,-2.7 4,-2.0 1,-0.2 5,-0.3 0.931 113.2 44.6 -65.1 -45.7 5.5 -19.7 12.2 51 67 A L H X S+ 0 0 6 -4,-2.1 4,-1.7 -5,-0.2 6,-1.5 0.866 115.7 47.6 -68.3 -35.5 7.4 -16.4 12.8 52 68 A F H X S+ 0 0 3 -4,-2.4 4,-1.4 4,-0.3 -2,-0.2 0.951 115.1 44.0 -70.2 -48.1 4.3 -14.7 14.3 53 69 A L H < S+ 0 0 22 -4,-2.5 -2,-0.2 -5,-0.2 -1,-0.2 0.855 125.1 30.8 -66.2 -39.0 3.4 -17.5 16.6 54 70 A N H < S+ 0 0 4 -4,-2.0 827,-0.3 -5,-0.2 -1,-0.2 0.758 138.2 15.5 -94.3 -27.1 6.9 -18.2 18.0 55 71 A Y H < S- 0 0 63 -4,-1.7 -3,-0.2 -5,-0.3 -2,-0.2 0.353 91.6-121.4-129.8 1.6 8.6 -14.8 17.8 56 72 A G S < S+ 0 0 5 -4,-1.4 21,-1.8 -5,-0.3 22,-0.5 0.802 74.4 111.4 62.7 28.1 5.9 -12.3 17.4 57 73 A V E -C 76 0C 10 -6,-1.5 2,-0.3 19,-0.2 -2,-0.2 -0.886 42.2-172.3-129.8 164.4 7.3 -10.9 14.1 58 74 A V E -C 75 0C 8 17,-1.8 17,-2.9 -2,-0.3 2,-0.3 -0.982 19.3-129.5-150.1 156.1 6.2 -10.9 10.5 59 75 A F - 0 0 3 -2,-0.3 15,-0.1 15,-0.2 3,-0.1 -0.833 41.5 -93.7-106.8 152.1 7.6 -10.0 7.1 60 76 A T - 0 0 16 -2,-0.3 -1,-0.1 13,-0.3 193,-0.1 -0.015 51.7 -74.4 -59.7 166.0 5.6 -7.8 4.6 61 77 A D - 0 0 52 191,-0.1 2,-0.3 188,-0.0 -1,-0.2 -0.328 54.4-172.5 -60.1 136.3 3.4 -8.9 1.9 62 78 A V - 0 0 20 1,-0.1 3,-0.1 -3,-0.1 -18,-0.0 -0.944 28.5-136.9-131.3 153.2 5.4 -10.3 -1.1 63 79 A G S S+ 0 0 54 -2,-0.3 2,-0.3 1,-0.3 -1,-0.1 0.947 90.2 13.3 -75.3 -49.2 4.2 -11.3 -4.5 64 80 A M S > S- 0 0 56 1,-0.1 3,-1.3 51,-0.0 4,-0.3 -0.917 76.8-116.5-127.3 154.9 6.4 -14.4 -4.7 65 81 A A G > S+ 0 0 3 48,-0.5 3,-2.0 -2,-0.3 4,-0.4 0.861 109.7 65.3 -54.7 -43.7 8.4 -16.3 -2.1 66 82 A W G > S+ 0 0 40 47,-1.9 3,-1.0 1,-0.3 -1,-0.3 0.788 91.1 68.0 -56.0 -24.1 11.7 -15.6 -3.7 67 83 A E G X S+ 0 0 26 -3,-1.3 3,-1.8 46,-0.2 4,-0.4 0.754 78.4 76.9 -68.4 -22.4 11.2 -11.9 -3.0 68 84 A I G X S+ 0 0 0 -3,-2.0 3,-1.7 -4,-0.3 -1,-0.2 0.845 83.4 68.4 -56.1 -31.8 11.6 -12.4 0.8 69 85 A F G < S+ 0 0 24 -3,-1.0 -1,-0.3 -4,-0.4 -2,-0.2 0.747 95.4 54.2 -62.1 -24.1 15.4 -12.7 0.2 70 86 A S G < S+ 0 0 24 -3,-1.8 -1,-0.3 -4,-0.2 -2,-0.2 0.537 86.7 106.3 -85.7 -9.5 15.5 -9.0 -0.7 71 87 A L < - 0 0 7 -3,-1.7 3,-0.1 -4,-0.4 -12,-0.0 -0.408 45.2-174.9 -72.8 146.1 13.8 -7.9 2.5 72 88 A R + 0 0 37 -2,-0.1 13,-1.5 1,-0.1 2,-0.3 0.151 60.7 46.2-129.8 19.2 15.9 -6.2 5.2 73 89 A F E - D 0 84C 14 11,-0.3 2,-0.3 13,-0.0 -13,-0.3 -0.989 56.7-150.5-155.1 159.5 13.5 -5.8 8.1 74 90 A L E - D 0 83C 7 9,-2.4 9,-3.3 -2,-0.3 2,-0.5 -0.946 23.3-126.4-126.7 149.2 10.8 -7.6 10.1 75 91 A R E -CD 58 82C 23 -17,-2.9 -17,-1.8 -2,-0.3 2,-0.8 -0.847 13.6-141.4 -98.0 130.3 7.8 -6.0 11.8 76 92 A E E >>> -CD 57 81C 37 5,-3.8 3,-1.1 -2,-0.5 5,-1.1 -0.819 12.8-155.0 -91.3 114.9 7.3 -6.7 15.5 77 93 A V G >45S+ 0 0 7 -21,-1.8 3,-0.7 -2,-0.8 -1,-0.2 0.905 83.2 63.0 -55.9 -51.8 3.6 -7.1 15.9 78 94 A V G 345S+ 0 0 41 -22,-0.5 -1,-0.2 1,-0.2 -21,-0.1 0.628 126.3 10.4 -53.5 -16.9 3.2 -6.2 19.6 79 95 A N G <45S- 0 0 61 -3,-1.1 -1,-0.2 2,-0.1 -2,-0.2 0.260 96.5-112.8-149.7 16.7 4.5 -2.6 19.0 80 96 A D T <<5 + 0 0 16 -4,-1.0 -3,-0.2 -3,-0.7 2,-0.1 0.786 65.6 157.7 50.3 28.7 4.7 -2.0 15.3 81 97 A N E < -D 76 0C 46 -5,-1.1 -5,-3.8 182,-0.1 2,-0.6 -0.469 39.3-130.3 -80.6 155.0 8.4 -1.9 15.8 82 98 A I E -D 75 0C 34 -7,-0.2 -7,-0.2 -2,-0.1 -1,-0.0 -0.931 21.2-164.5-115.5 116.1 10.8 -2.6 12.9 83 99 A L E -D 74 0C 29 -9,-3.3 -9,-2.4 -2,-0.6 2,-0.2 -0.710 24.3-108.3-101.6 147.2 13.7 -5.1 13.4 84 100 A P E -D 73 0C 45 0, 0.0 2,-0.4 0, 0.0 -11,-0.3 -0.503 30.9-167.2 -73.4 139.0 16.8 -5.5 11.2 85 101 A L - 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