==== 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 ISOMERASE 09-NOV-95 1OTF . COMPND 2 MOLECULE: 4-OXALOCROTONATE TAUTOMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS SP.; . AUTHOR H.S.SUBRAMANYA,D.I.ROPER,Z.DAUTER,E.J.DODSON,G.J.DAVIES,K.S. . 354 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14980.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 291 82.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 48 13.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 60 16.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 1.7 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 . 36 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 37 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 104 29.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.7 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 0 0 0 0 0 0 0 0 0 0 6 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 PARALLEL BRIDGES PER LADDER . 0 6 6 0 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 0 3 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 2 A P 0 0 32 0, 0.0 38,-2.2 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 137.6 2.2 2.0 -23.3 2 3 A I E -aB 39 186A 3 184,-1.7 184,-3.0 36,-0.2 2,-0.4 -0.948 360.0-163.7-123.7 144.8 5.2 2.3 -21.0 3 4 A A E -aB 40 185A 0 36,-1.6 38,-2.7 -2,-0.4 2,-0.5 -0.998 5.1-158.9-129.0 134.6 6.3 0.2 -18.0 4 5 A Q E -aB 41 184A 1 180,-2.9 180,-3.0 -2,-0.4 2,-0.5 -0.981 13.5-159.8-114.8 119.7 8.9 1.4 -15.5 5 6 A L E -aB 42 183A 0 36,-3.3 38,-3.5 -2,-0.5 2,-0.7 -0.856 5.3-158.8-102.7 127.3 10.4 -1.6 -13.6 6 7 A Y E +aB 43 182A 7 176,-3.1 176,-2.1 -2,-0.5 2,-0.3 -0.885 25.7 164.4-106.4 106.7 12.1 -1.0 -10.2 7 8 A I E -a 44 0A 0 36,-1.9 38,-1.9 -2,-0.7 2,-0.3 -0.868 37.8-111.0-124.7 156.3 14.5 -3.9 -9.6 8 9 A I E -a 45 0A 35 -2,-0.3 3,-0.3 36,-0.2 36,-0.0 -0.686 47.8 -92.0 -85.6 144.2 17.4 -4.4 -7.1 9 10 A E S S+ 0 0 109 36,-2.8 -1,-0.1 -2,-0.3 38,-0.1 -0.027 93.6 63.4 -49.9 162.0 20.9 -4.5 -8.5 10 11 A G + 0 0 72 1,-0.4 2,-0.2 -3,-0.1 -1,-0.2 0.420 57.0 129.7 112.0 -10.8 22.6 -7.7 -9.5 11 12 A R - 0 0 55 -3,-0.3 -1,-0.4 1,-0.1 200,-0.0 -0.565 59.0-110.2 -82.6 146.3 20.7 -9.3 -12.4 12 13 A T > - 0 0 75 -2,-0.2 4,-2.2 1,-0.1 5,-0.2 -0.291 23.3-108.6 -69.8 166.9 22.8 -10.3 -15.4 13 14 A D H > S+ 0 0 104 1,-0.2 4,-1.9 2,-0.2 5,-0.2 0.819 121.7 51.3 -60.8 -43.8 22.7 -8.6 -18.8 14 15 A E H > S+ 0 0 151 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.913 108.9 51.2 -61.8 -44.3 20.9 -11.6 -20.3 15 16 A Q H > S+ 0 0 63 2,-0.2 4,-2.7 1,-0.2 -2,-0.2 0.918 110.0 48.5 -60.5 -44.6 18.3 -11.5 -17.4 16 17 A K H X S+ 0 0 18 -4,-2.2 4,-2.6 2,-0.2 5,-0.2 0.926 111.6 49.9 -60.1 -46.5 17.5 -7.8 -18.0 17 18 A E H X S+ 0 0 67 -4,-1.9 4,-2.3 2,-0.2 -2,-0.2 0.930 112.9 47.3 -52.2 -47.7 17.2 -8.3 -21.8 18 19 A T H X S+ 0 0 42 -4,-2.5 4,-3.1 2,-0.2 5,-0.2 0.959 110.4 52.6 -61.9 -50.5 14.8 -11.3 -21.1 19 20 A L H X S+ 0 0 0 -4,-2.7 4,-2.7 1,-0.2 5,-0.4 0.926 109.4 48.9 -48.1 -47.6 12.8 -9.1 -18.6 20 21 A I H X S+ 0 0 0 -4,-2.6 4,-2.1 1,-0.2 -1,-0.2 0.946 114.1 47.1 -62.1 -45.5 12.4 -6.4 -21.1 21 22 A R H X S+ 0 0 84 -4,-2.3 4,-2.2 -5,-0.2 -2,-0.2 0.941 114.7 42.5 -63.3 -50.9 11.2 -8.9 -23.7 22 23 A Q H X S+ 0 0 61 -4,-3.1 4,-2.0 1,-0.2 -1,-0.2 0.853 115.1 49.5 -69.8 -32.2 8.7 -10.7 -21.6 23 24 A V H X S+ 0 0 0 -4,-2.7 4,-2.0 -5,-0.2 -1,-0.2 0.866 111.1 50.4 -68.4 -43.0 7.3 -7.6 -20.0 24 25 A S H X S+ 0 0 0 -4,-2.1 4,-2.3 -5,-0.4 -2,-0.2 0.915 110.9 49.2 -61.8 -45.4 6.9 -6.0 -23.4 25 26 A E H X S+ 0 0 99 -4,-2.2 4,-2.6 1,-0.2 -1,-0.2 0.900 108.3 53.4 -57.1 -48.8 5.1 -9.1 -24.7 26 27 A A H X S+ 0 0 6 -4,-2.0 4,-1.8 2,-0.2 -1,-0.2 0.814 111.3 46.1 -57.9 -40.1 2.8 -9.2 -21.7 27 28 A M H X S+ 0 0 0 -4,-2.0 4,-1.8 2,-0.2 6,-0.3 0.896 112.5 49.5 -69.7 -46.3 1.7 -5.5 -22.2 28 29 A A H X>S+ 0 0 8 -4,-2.3 5,-1.3 -5,-0.2 4,-0.8 0.952 114.8 45.2 -55.5 -51.6 1.2 -6.0 -26.0 29 30 A N H ><5S+ 0 0 107 -4,-2.6 3,-0.9 1,-0.2 -2,-0.2 0.992 117.9 40.3 -58.7 -61.1 -0.9 -9.1 -25.4 30 31 A S H 3<5S+ 0 0 12 -4,-1.8 -1,-0.2 1,-0.2 169,-0.2 0.733 123.4 38.2 -57.4 -34.7 -3.2 -7.8 -22.6 31 32 A L H 3<5S- 0 0 13 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.408 103.6-125.9 -98.7 -8.3 -3.7 -4.3 -23.9 32 33 A D T <<5 + 0 0 152 -3,-0.9 -3,-0.2 -4,-0.8 -4,-0.1 0.943 60.5 143.5 55.0 52.1 -4.0 -5.4 -27.5 33 34 A A < - 0 0 17 -5,-1.3 -1,-0.2 -6,-0.3 2,-0.2 -0.920 60.5 -94.1-117.1 145.2 -1.2 -3.0 -28.6 34 35 A P > - 0 0 55 0, 0.0 3,-2.6 0, 0.0 4,-0.5 -0.410 31.0-131.1 -53.8 126.1 1.4 -3.5 -31.3 35 36 A L G > S+ 0 0 69 1,-0.3 3,-1.3 -2,-0.2 138,-0.1 0.800 102.7 67.8 -50.6 -32.4 4.6 -4.8 -29.6 36 37 A E G 3 S+ 0 0 150 1,-0.2 -1,-0.3 136,-0.1 137,-0.1 0.659 96.3 53.4 -66.7 -18.1 6.6 -2.2 -31.5 37 38 A R G < S+ 0 0 158 -3,-2.6 -1,-0.2 135,-0.1 2,-0.2 0.613 82.6 107.3 -91.2 -7.6 5.1 0.7 -29.5 38 39 A V < - 0 0 0 -3,-1.3 135,-2.4 -4,-0.5 2,-0.4 -0.462 49.7-166.2 -72.1 134.2 5.8 -0.7 -26.1 39 40 A R E -aC 2 172A 16 -38,-2.2 -36,-1.6 -2,-0.2 2,-0.4 -0.984 1.8-168.1-122.0 136.8 8.6 1.1 -24.1 40 41 A V E -aC 3 171A 0 131,-1.3 131,-3.7 -2,-0.4 2,-0.5 -0.987 2.6-166.9-129.9 123.0 10.2 -0.4 -21.0 41 42 A L E -aC 4 170A 2 -38,-2.7 -36,-3.3 -2,-0.4 2,-0.6 -0.974 9.2-151.8-103.7 131.4 12.4 1.4 -18.6 42 43 A I E -a 5 0A 1 127,-2.9 2,-0.6 -2,-0.5 -36,-0.2 -0.903 7.5-168.5 -99.3 125.5 14.5 -0.5 -15.9 43 44 A T E -a 6 0A 17 -38,-3.5 -36,-1.9 -2,-0.6 2,-0.3 -0.940 14.1-166.8-109.5 104.1 15.2 1.6 -12.8 44 45 A E E +a 7 0A 59 -2,-0.6 -36,-0.2 -38,-0.2 -38,-0.1 -0.691 8.6 178.2 -95.7 141.8 17.9 -0.4 -10.8 45 46 A M E -a 8 0A 8 -38,-1.9 -36,-2.8 -2,-0.3 238,-0.1 -0.992 34.5 -93.5-143.6 155.9 18.8 0.3 -7.2 46 47 A P > - 0 0 35 0, 0.0 3,-2.7 0, 0.0 4,-0.2 -0.339 44.1-109.2 -63.0 153.5 21.1 -1.1 -4.4 47 48 A K G > S+ 0 0 109 1,-0.3 3,-1.2 2,-0.2 10,-0.5 0.815 119.0 56.9 -59.8 -26.8 19.5 -3.5 -2.1 48 49 A N G 3 S+ 0 0 24 1,-0.3 -1,-0.3 9,-0.2 -40,-0.0 0.285 90.7 69.1 -93.6 11.8 19.6 -0.9 0.6 49 50 A H G < S+ 0 0 8 -3,-2.7 233,-2.4 233,-0.1 2,-0.5 0.278 88.0 83.1 -99.7 -0.3 17.6 1.6 -1.4 50 51 A F E < -H 281 0B 25 -3,-1.2 7,-3.4 231,-0.2 2,-0.4 -0.968 65.7-163.7-109.5 119.9 14.6 -0.7 -0.9 51 52 A G E -HI 280 56B 0 229,-2.9 229,-1.5 -2,-0.5 2,-0.4 -0.841 8.9-175.8-108.3 125.3 12.6 -0.4 2.3 52 53 A I E > S-HI 279 55B 57 3,-2.6 3,-1.5 -2,-0.4 227,-0.2 -0.983 76.9 -20.3-118.3 115.0 10.2 -3.1 3.6 53 54 A G T 3 S- 0 0 20 225,-2.4 226,-0.1 -2,-0.4 223,-0.1 0.723 130.3 -45.4 56.0 31.8 8.3 -2.3 6.8 54 55 A G T 3 S+ 0 0 4 224,-0.3 -1,-0.3 1,-0.2 207,-0.1 0.344 120.7 99.3 94.5 1.9 10.8 0.4 8.0 55 56 A E E < S-I 52 0B 81 -3,-1.5 -3,-2.6 205,-0.1 -1,-0.2 -0.965 79.3-103.6-121.8 139.0 13.9 -1.6 7.2 56 57 A P E > -I 51 0B 6 0, 0.0 3,-1.5 0, 0.0 -5,-0.2 -0.151 30.6-127.8 -57.9 134.0 16.4 -1.9 4.4 57 58 A A T 3 S+ 0 0 11 -7,-3.4 -9,-0.2 -10,-0.5 -6,-0.1 0.779 113.0 60.1 -51.8 -36.5 15.8 -4.9 2.3 58 59 A S T 3 0 0 62 -8,-0.2 -1,-0.3 -11,-0.2 -10,-0.1 0.689 360.0 360.0 -62.1 -24.7 19.4 -5.9 2.8 59 60 A K < 0 0 165 -3,-1.5 -1,-0.2 0, 0.0 -2,-0.1 -0.613 360.0 360.0 76.3 360.0 18.4 -5.9 6.5 60 !* 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 61 2 B P 0 0 36 0, 0.0 38,-2.1 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 137.0 14.4 16.5 -1.7 62 3 B I E -jK 99 246B 7 184,-1.9 184,-2.6 36,-0.2 2,-0.4 -0.953 360.0-161.7-125.9 141.2 11.1 15.2 -3.2 63 4 B A E -jK 100 245B 0 36,-2.2 38,-2.4 -2,-0.4 2,-0.5 -0.988 3.5-160.6-122.1 130.6 8.8 12.3 -2.1 64 5 B Q E -jK 101 244B 0 180,-3.0 180,-3.5 -2,-0.4 2,-0.6 -0.983 14.1-159.0-109.0 121.5 6.2 10.8 -4.5 65 6 B L E -jK 102 243B 0 36,-3.6 38,-3.4 -2,-0.5 2,-0.7 -0.899 6.8-159.8-107.0 122.0 3.6 8.9 -2.4 66 7 B Y E +jK 103 242B 10 176,-2.5 176,-1.9 -2,-0.6 2,-0.3 -0.821 26.4 164.5 -95.4 104.1 1.4 6.2 -4.1 67 8 B I E -j 104 0B 2 36,-1.3 38,-2.4 -2,-0.7 2,-0.2 -0.915 37.6-109.3-128.5 154.4 -1.7 5.6 -2.0 68 9 B I E -j 105 0B 39 -2,-0.3 3,-0.3 36,-0.2 39,-0.0 -0.545 45.2 -96.5 -79.2 136.5 -5.1 3.9 -2.5 69 10 B E S S+ 0 0 111 36,-2.7 -1,-0.1 -2,-0.2 38,-0.0 -0.215 91.2 78.8 -39.7 147.8 -8.1 6.1 -2.9 70 11 B G + 0 0 71 1,-0.4 2,-0.2 -3,-0.1 -1,-0.2 0.383 57.8 115.2 131.9 -10.0 -10.2 6.6 0.3 71 12 B R - 0 0 58 -3,-0.3 -1,-0.4 1,-0.1 2,-0.2 -0.602 60.4-119.5 -95.6 160.4 -8.6 9.2 2.5 72 13 B T > - 0 0 78 -2,-0.2 4,-1.7 1,-0.1 5,-0.2 -0.480 29.0-106.7 -86.5 171.4 -10.0 12.5 3.4 73 14 B D H > S+ 0 0 103 1,-0.2 4,-1.5 2,-0.2 5,-0.1 0.811 121.2 54.6 -67.5 -25.6 -8.3 15.8 2.5 74 15 B E H > S+ 0 0 147 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.842 106.4 50.2 -80.2 -29.9 -7.3 16.2 6.3 75 16 B Q H > S+ 0 0 60 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.876 110.0 50.8 -70.2 -35.5 -5.6 12.9 6.3 76 17 B K H X S+ 0 0 11 -4,-1.7 4,-2.3 2,-0.2 -2,-0.2 0.844 108.2 52.6 -67.6 -36.2 -3.6 13.8 3.1 77 18 B E H X S+ 0 0 64 -4,-1.5 4,-2.2 2,-0.2 -1,-0.2 0.922 110.0 48.5 -68.2 -37.5 -2.5 17.1 4.7 78 19 B T H X S+ 0 0 40 -4,-1.6 4,-2.8 2,-0.2 5,-0.3 0.918 109.8 51.7 -66.3 -47.8 -1.3 15.2 7.8 79 20 B L H X S+ 0 0 0 -4,-2.0 4,-2.4 2,-0.2 5,-0.3 0.916 110.9 48.8 -55.9 -44.4 0.6 12.7 5.6 80 21 B I H X S+ 0 0 0 -4,-2.3 4,-2.0 1,-0.2 5,-0.2 0.919 113.4 46.8 -61.7 -47.4 2.2 15.6 3.8 81 22 B R H X S+ 0 0 89 -4,-2.2 4,-2.3 1,-0.2 -2,-0.2 0.933 116.6 41.9 -66.2 -45.8 3.3 17.3 7.0 82 23 B Q H X S+ 0 0 69 -4,-2.8 4,-2.2 2,-0.2 -1,-0.2 0.847 114.8 48.0 -70.3 -40.0 4.7 14.2 8.7 83 24 B V H X S+ 0 0 0 -4,-2.4 4,-1.8 -5,-0.3 -1,-0.2 0.883 112.4 51.2 -67.2 -40.6 6.5 12.8 5.7 84 25 B S H X S+ 0 0 0 -4,-2.0 4,-2.6 -5,-0.3 5,-0.3 0.956 110.6 49.4 -60.9 -50.4 8.0 16.3 5.1 85 26 B E H X S+ 0 0 91 -4,-2.3 4,-2.2 -5,-0.2 -1,-0.2 0.896 109.4 50.2 -48.8 -59.2 9.1 16.4 8.7 86 27 B A H X S+ 0 0 5 -4,-2.2 4,-2.2 1,-0.2 -1,-0.2 0.839 113.4 47.5 -51.7 -38.0 10.8 12.9 8.6 87 28 B M H X S+ 0 0 0 -4,-1.8 4,-1.6 2,-0.2 6,-0.2 0.878 111.5 48.5 -72.5 -44.2 12.6 13.9 5.4 88 29 B A H X>S+ 0 0 7 -4,-2.6 5,-1.9 1,-0.2 4,-1.0 0.947 118.2 41.6 -60.2 -43.9 13.9 17.2 6.7 89 30 B N H <5S+ 0 0 80 -4,-2.2 -2,-0.2 -5,-0.3 -1,-0.2 0.875 116.8 46.2 -77.0 -39.9 15.1 15.5 9.9 90 31 B S H <5S+ 0 0 5 -4,-2.2 169,-0.2 1,-0.2 -1,-0.2 0.724 121.8 34.2 -75.7 -32.1 16.6 12.4 8.4 91 32 B L H <5S- 0 0 4 -4,-1.6 -2,-0.2 -5,-0.2 -1,-0.2 0.421 104.3-119.5 -98.5 -11.1 18.5 14.2 5.6 92 33 B D T <5 + 0 0 127 -4,-1.0 -3,-0.2 1,-0.2 -4,-0.1 0.970 65.0 145.7 61.3 51.2 19.4 17.4 7.5 93 34 B A < - 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