==== 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 15-AUG-08 3E6Q . COMPND 2 MOLECULE: PUTATIVE 5-CARBOXYMETHYL-2-HYDROXYMUCONATE ISOMER . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA; . AUTHOR J.OSIPIUK,X.XU,H.CUI,A.SAVCHENKO,A.M.EDWARDS,A.JOACHIMIAK,MI . 1520 12 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 55704.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1159 76.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 216 14.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 275 18.1 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 . 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 . 2 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 . 166 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 130 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 352 23.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 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 0 0 0 0 0 0 0 0 0 0 12 0 0 2 10 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 0 0 0 12 0 12 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 . 11 12 11 1 12 12 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 . 12 0 0 0 12 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 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 -4 A L 0 0 162 0, 0.0 2,-0.5 0, 0.0 122,-0.1 0.000 360.0 360.0 360.0 114.7 65.7 -23.4 10.9 2 -3 A Y + 0 0 91 1432,-0.0 2,-0.3 2,-0.0 1436,-0.1 -0.881 360.0 160.0 -96.6 127.7 63.8 -22.7 14.0 3 -2 A F - 0 0 23 -2,-0.5 1434,-0.0 1,-0.1 1438,-0.0 -0.994 46.3-132.6-150.5 151.6 65.4 -24.2 17.0 4 -1 A Q - 0 0 2 -2,-0.3 -1,-0.1 2,-0.1 36,-0.0 0.891 25.4-155.6 -73.3 -40.4 65.4 -23.8 20.8 5 0 A G + 0 0 0 1,-0.2 -1,-0.1 2,-0.1 117,-0.1 0.630 54.7 101.1 71.7 15.1 69.2 -23.9 21.2 6 1 A X + 0 0 3 35,-0.0 35,-0.4 1,-0.0 -1,-0.2 -0.916 2.5 86.0-164.1 168.2 68.7 -25.0 24.9 7 2 A P - 0 0 0 0, 0.0 39,-3.0 0, 0.0 2,-0.5 0.252 48.7-159.3 -81.6 166.5 68.4 -26.4 27.5 8 3 A H E -aB 46 72A 5 64,-2.1 64,-3.2 37,-0.2 2,-0.5 -0.940 7.8-170.5-108.8 130.3 71.9 -26.5 28.9 9 4 A L E -aB 47 71A 1 37,-2.4 39,-2.2 -2,-0.5 2,-0.5 -0.986 5.2-172.5-126.6 124.7 72.6 -29.1 31.6 10 5 A V E -aB 48 70A 38 60,-2.2 60,-2.3 -2,-0.5 2,-0.5 -0.976 3.8-167.5-118.0 120.1 75.8 -29.2 33.6 11 6 A I E -aB 49 69A 0 37,-2.7 39,-2.9 -2,-0.5 2,-0.4 -0.932 3.6-169.0-106.4 129.5 76.5 -32.1 36.0 12 7 A E E -aB 50 68A 26 56,-3.3 56,-2.8 -2,-0.5 2,-0.4 -0.977 4.9-178.1-121.0 129.8 79.3 -31.8 38.5 13 8 A A E -aB 51 67A 4 37,-2.1 39,-3.0 -2,-0.4 54,-0.2 -0.987 31.1-115.6-128.7 131.6 80.5 -34.9 40.5 14 9 A T E > -a 52 0A 2 52,-2.3 3,-2.2 -2,-0.4 39,-0.2 -0.407 33.3-114.1 -62.0 149.4 83.2 -34.9 43.2 15 10 A A T 3 S+ 0 0 57 37,-2.1 -1,-0.1 1,-0.3 38,-0.1 0.717 114.1 58.0 -62.3 -24.6 86.3 -37.0 42.0 16 11 A N T 3 S+ 0 0 39 36,-0.2 2,-0.5 48,-0.2 85,-0.4 0.393 81.4 112.5 -81.7 -2.2 85.6 -39.6 44.9 17 12 A L < - 0 0 21 -3,-2.2 2,-0.4 83,-0.2 83,-0.2 -0.657 54.6-154.1 -80.3 128.1 82.1 -40.3 43.7 18 13 A R E -F 99 0B 154 81,-3.3 80,-2.5 -2,-0.5 81,-1.9 -0.845 13.7-164.8 -97.8 134.3 81.4 -43.8 42.3 19 14 A L E -F 97 0B 39 -2,-0.4 78,-0.2 78,-0.3 77,-0.1 -0.783 28.2-132.5-115.5 158.2 78.5 -44.0 39.8 20 15 A E S S+ 0 0 137 76,-3.3 2,-0.3 -2,-0.3 77,-0.1 0.547 93.6 39.5 -78.7 -14.0 76.6 -47.0 38.4 21 16 A T S S- 0 0 33 75,-0.5 -2,-0.2 1,-0.0 77,-0.1 -0.895 93.2 -96.3-131.5 161.6 77.0 -45.7 34.9 22 17 A S > - 0 0 68 -2,-0.3 4,-2.2 1,-0.1 5,-0.2 -0.343 43.0-108.2 -63.2 161.2 79.7 -44.0 32.8 23 18 A P H > S+ 0 0 49 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.897 123.2 53.8 -54.0 -40.6 79.4 -40.2 32.7 24 19 A G H > S+ 0 0 9 2,-0.2 4,-2.3 1,-0.2 5,-0.1 0.889 108.6 47.6 -64.9 -42.8 78.3 -40.6 29.1 25 20 A E H > S+ 0 0 67 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.874 110.0 52.4 -64.2 -40.5 75.5 -43.0 30.1 26 21 A L H X S+ 0 0 0 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.922 110.1 49.0 -61.7 -42.6 74.4 -40.7 32.9 27 22 A L H X S+ 0 0 0 -4,-2.5 4,-2.9 1,-0.2 -2,-0.2 0.912 110.2 51.8 -60.7 -44.0 74.2 -37.8 30.3 28 23 A E H X S+ 0 0 85 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.909 111.2 46.5 -59.6 -43.7 72.2 -40.1 28.0 29 24 A Q H X S+ 0 0 65 -4,-2.3 4,-2.1 2,-0.2 -1,-0.2 0.888 113.2 49.5 -66.6 -39.0 69.7 -40.9 30.8 30 25 A A H X S+ 0 0 0 -4,-2.4 4,-2.6 2,-0.2 -2,-0.2 0.931 112.3 47.1 -63.5 -48.0 69.4 -37.2 31.7 31 26 A N H X S+ 0 0 0 -4,-2.9 4,-3.0 1,-0.2 -2,-0.2 0.897 111.2 52.0 -62.5 -40.5 68.8 -36.1 28.1 32 27 A A H X S+ 0 0 48 -4,-2.4 4,-2.6 2,-0.2 -1,-0.2 0.901 110.6 48.5 -58.5 -44.1 66.2 -38.9 27.7 33 28 A A H X S+ 0 0 19 -4,-2.1 4,-0.7 2,-0.2 -2,-0.2 0.911 113.4 47.0 -63.9 -44.1 64.5 -37.7 30.9 34 29 A L H ><>S+ 0 0 1 -4,-2.6 3,-1.0 2,-0.2 5,-0.6 0.928 113.4 47.4 -62.8 -48.2 64.5 -34.1 29.6 35 30 A F H ><5S+ 0 0 85 -4,-3.0 3,-1.8 1,-0.2 5,-0.3 0.893 104.9 61.0 -63.1 -36.1 63.2 -35.2 26.1 36 31 A A H 3<5S+ 0 0 84 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.718 89.5 72.5 -63.1 -20.8 60.5 -37.3 27.8 37 32 A S T <<5S- 0 0 14 -3,-1.0 -1,-0.3 -4,-0.7 -2,-0.2 0.707 98.7-135.7 -60.8 -25.9 59.1 -34.0 29.4 38 33 A G T < 5S+ 0 0 25 -3,-1.8 1409,-2.0 -4,-0.3 1410,-0.4 0.501 79.8 103.3 73.3 11.3 57.8 -33.0 25.9 39 34 A Q S > - 0 0 11 -35,-0.4 3,-0.8 -2,-0.3 4,-0.6 -0.506 36.5-120.0 -71.2 147.8 63.5 -30.3 20.8 42 37 A E G >4 S+ 0 0 46 1,-0.2 3,-0.9 -2,-0.2 -1,-0.1 0.935 110.0 40.6 -57.8 -50.1 65.6 -33.5 20.6 43 38 A A G 34 S+ 0 0 25 1,-0.2 -1,-0.2 269,-0.2 -40,-0.0 0.531 104.6 69.5 -79.7 -4.9 68.8 -31.8 19.2 44 39 A D G <4 S+ 0 0 15 -3,-0.8 2,-0.7 -38,-0.1 -1,-0.2 0.614 70.9 97.5 -90.6 -17.1 68.5 -28.8 21.5 45 40 A I << - 0 0 0 -3,-0.9 267,-2.8 -4,-0.6 2,-0.6 -0.683 54.6-175.8 -78.8 113.6 69.3 -30.6 24.8 46 41 A K E +aC 8 311A 0 -39,-3.0 -37,-2.4 -2,-0.7 2,-0.3 -0.935 5.8 174.1-122.1 111.5 73.0 -30.0 25.4 47 42 A S E -aC 9 310A 0 263,-2.9 263,-2.2 -2,-0.6 2,-0.3 -0.850 10.4-178.5-122.6 150.6 74.6 -31.6 28.4 48 43 A R E -aC 10 309A 2 -39,-2.2 -37,-2.7 -2,-0.3 2,-0.4 -0.989 13.8-147.7-147.5 150.7 78.0 -32.0 29.9 49 44 A F E -aC 11 308A 15 259,-2.4 259,-0.5 -2,-0.3 2,-0.4 -0.978 14.1-172.8-121.4 131.5 79.6 -33.8 32.9 50 45 A V E -a 12 0A 45 -39,-2.9 -37,-2.1 -2,-0.4 2,-0.4 -0.991 17.9-139.4-127.1 138.2 82.6 -32.5 34.8 51 46 A T E -a 13 0A 80 -2,-0.4 2,-0.7 -39,-0.2 -37,-0.2 -0.791 19.6-136.1 -90.2 128.2 84.6 -34.2 37.6 52 47 A L E -a 14 0A 10 -39,-3.0 -37,-2.1 -2,-0.4 -36,-0.2 -0.829 20.3-175.9 -86.7 111.2 85.6 -31.8 40.4 53 48 A E S S+ 0 0 178 -2,-0.7 2,-0.4 1,-0.2 -1,-0.1 0.681 75.4 41.2 -81.3 -21.1 89.2 -32.6 41.3 54 49 A A S S+ 0 0 26 122,-0.3 122,-2.7 96,-0.0 2,-0.3 -0.936 80.1 139.2-134.4 109.0 89.4 -30.1 44.2 55 50 A Y E -G 175 0C 61 -2,-0.4 2,-0.3 120,-0.2 120,-0.3 -0.966 28.0-168.2-148.1 156.0 86.4 -30.1 46.5 56 51 A R E -G 174 0C 60 118,-2.4 118,-2.7 -2,-0.3 2,-0.6 -0.941 9.2-156.9-155.2 131.1 85.3 -29.9 50.1 57 52 A Q E -G 173 0C 10 -2,-0.3 116,-0.2 116,-0.2 5,-0.2 -0.951 66.9 -39.2-105.8 113.1 82.0 -30.4 51.8 58 53 A G S S- 0 0 0 114,-2.8 100,-0.2 -2,-0.6 112,-0.1 -0.219 77.2 -81.5 69.9-155.0 81.8 -28.6 55.1 59 54 A T S S+ 0 0 42 99,-0.1 -1,-0.2 110,-0.1 111,-0.1 0.591 86.2 109.7-120.3 -25.3 84.6 -28.4 57.5 60 55 A A S S- 0 0 34 1,-0.1 2,-2.2 109,-0.1 -3,-0.1 -0.191 79.1-111.8 -61.0 150.0 84.5 -31.7 59.4 61 56 A A S S+ 0 0 103 2,-0.1 2,-0.4 0, 0.0 -1,-0.1 -0.476 77.7 122.5 -81.6 68.7 87.3 -34.3 58.9 62 57 A V - 0 0 43 -2,-2.2 2,-0.5 -5,-0.2 -5,-0.2 -0.990 67.3-118.9-134.5 131.9 84.8 -36.6 57.2 63 58 A E + 0 0 120 -2,-0.4 39,-3.0 -7,-0.1 40,-0.5 -0.664 44.7 172.2 -75.5 126.1 85.2 -38.0 53.6 64 59 A R - 0 0 17 -2,-0.5 2,-0.3 37,-0.3 37,-0.3 -0.981 21.1-163.3-141.1 148.0 82.2 -36.9 51.6 65 60 A A - 0 0 0 35,-0.5 41,-0.9 39,-0.4 2,-0.3 -0.917 10.8-174.2-128.5 151.2 81.1 -37.0 48.0 66 61 A Y E - d 0 106A 0 -2,-0.3 -52,-2.3 39,-0.2 2,-0.4 -0.968 13.9-153.9-148.3 159.0 78.4 -35.0 46.3 67 62 A L E +Bd 13 107A 0 39,-2.3 41,-2.0 -2,-0.3 2,-0.3 -0.998 18.6 177.0-138.4 127.9 76.7 -34.7 42.9 68 63 A H E -Bd 12 108A 6 -56,-2.8 -56,-3.3 -2,-0.4 2,-0.4 -0.990 10.8-167.6-137.5 142.3 75.0 -31.5 41.5 69 64 A A E -Bd 11 109A 1 39,-2.0 41,-2.5 -2,-0.3 2,-0.5 -0.972 6.6-160.9-127.8 148.5 73.3 -30.5 38.3 70 65 A C E -Bd 10 110A 23 -60,-2.3 -60,-2.2 -2,-0.4 2,-0.6 -0.977 9.5-165.1-127.5 110.5 72.3 -27.1 37.0 71 66 A L E -Bd 9 111A 0 39,-2.8 41,-3.0 -2,-0.5 2,-0.6 -0.902 5.6-161.6 -94.7 122.8 69.6 -27.1 34.3 72 67 A S E +Bd 8 112A 12 -64,-3.2 -64,-2.1 -2,-0.6 2,-0.3 -0.938 16.3 167.9-111.5 121.1 69.3 -23.8 32.4 73 68 A I E - 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