==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-MAY-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 05-MAY-11 3RUE . COMPND 2 MOLECULE: WBGU; . SOURCE 2 ORGANISM_SCIENTIFIC: PLESIOMONAS SHIGELLOIDES; . AUTHOR V.S.BHATT,W.GUAN,P.G.WANG . 1344 8 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 55354.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 999 74.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 172 12.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 12 0.9 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 . 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 . 109 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 150 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 483 35.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 20 1.5 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 4 0 6 4 8 2 0 4 12 8 0 0 4 0 0 0 4 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 4 4 8 16 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 PARALLEL BRIDGES PER LADDER . 0 4 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 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 12 0 0 0 0 4 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 1 A Y 0 0 211 0, 0.0 2,-0.7 0, 0.0 4,-0.0 0.000 360.0 360.0 360.0 131.6 -16.8 29.2 -23.1 2 2 A M > + 0 0 42 1,-0.2 4,-3.0 2,-0.1 5,-0.1 -0.826 360.0 178.9-110.5 90.3 -15.4 29.9 -19.7 3 3 A S H > S+ 0 0 80 -2,-0.7 4,-2.8 2,-0.3 -1,-0.2 0.889 72.1 37.9 -70.3 -53.1 -18.5 31.5 -18.1 4 4 A R H > S+ 0 0 97 310,-0.4 4,-3.4 1,-0.2 -1,-0.2 0.943 120.1 52.8 -63.6 -41.1 -17.7 32.4 -14.6 5 5 A Y H > S+ 0 0 23 309,-0.3 4,-2.7 2,-0.2 -2,-0.3 0.913 108.4 48.2 -58.3 -47.5 -14.3 33.4 -15.9 6 6 A E H X S+ 0 0 84 -4,-3.0 4,-2.0 2,-0.2 -1,-0.2 0.954 112.1 50.9 -55.6 -53.4 -15.9 35.6 -18.5 7 7 A E H X S+ 0 0 97 -4,-2.8 4,-2.0 1,-0.2 -2,-0.2 0.916 110.6 48.3 -49.1 -51.9 -18.1 37.1 -15.9 8 8 A I H X S+ 0 0 15 -4,-3.4 4,-1.9 1,-0.2 -1,-0.2 0.930 109.6 52.1 -56.9 -47.7 -15.1 37.8 -13.6 9 9 A T H X S+ 0 0 20 -4,-2.7 4,-2.2 1,-0.2 -1,-0.2 0.855 106.9 53.7 -60.9 -35.1 -13.1 39.4 -16.4 10 10 A Q H X S+ 0 0 108 -4,-2.0 4,-1.0 2,-0.2 -1,-0.2 0.975 106.1 52.5 -61.1 -54.9 -16.0 41.8 -17.2 11 11 A Q H >X S+ 0 0 91 -4,-2.0 4,-2.4 1,-0.2 3,-0.6 0.876 111.3 47.5 -44.7 -47.4 -16.1 43.0 -13.6 12 12 A L H 3< S+ 0 0 4 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.906 101.4 61.3 -65.4 -45.7 -12.4 43.8 -13.7 13 13 A I H 3< S+ 0 0 74 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.725 116.1 37.1 -54.9 -19.5 -12.4 45.7 -17.0 14 14 A F H << S+ 0 0 166 -4,-1.0 -2,-0.2 -3,-0.6 -1,-0.2 0.857 125.6 32.3-100.3 -49.4 -14.9 48.1 -15.2 15 15 A S S < S- 0 0 77 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.1 -0.689 88.7-161.4-107.4 71.5 -13.7 48.3 -11.6 16 16 A P - 0 0 70 0, 0.0 2,-0.2 0, 0.0 25,-0.1 -0.195 6.1-160.5 -58.5 144.2 -9.9 47.9 -12.4 17 17 A K - 0 0 60 25,-0.0 25,-2.3 -5,-0.0 2,-0.6 -0.706 22.0-104.6-121.9 169.7 -7.7 46.9 -9.4 18 18 A T E -a 42 0A 33 -2,-0.2 75,-3.2 73,-0.2 76,-1.7 -0.890 39.7-168.8-100.2 123.8 -4.0 47.0 -8.6 19 19 A W E -ab 43 94A 0 23,-3.0 25,-2.6 -2,-0.6 2,-0.5 -0.789 15.1-149.0-111.4 152.3 -2.3 43.6 -8.8 20 20 A L E -ab 44 95A 0 74,-2.4 76,-3.2 -2,-0.3 2,-0.6 -0.975 13.0-173.6-120.2 118.6 1.2 42.4 -7.7 21 21 A I E > -ab 45 96A 0 23,-2.0 25,-2.3 -2,-0.5 3,-0.5 -0.946 4.6-165.2-110.2 114.8 2.8 39.7 -9.7 22 22 A T E 3 S+ab 46 97A 0 74,-1.6 76,-0.9 -2,-0.6 25,-0.2 -0.705 81.6 29.1 -87.9 150.5 6.1 38.3 -8.3 23 23 A G T > S+ 0 0 15 23,-1.9 3,-1.2 -2,-0.3 6,-0.7 0.823 80.4 153.9 66.9 33.7 8.1 36.2 -10.7 24 24 A V T < + 0 0 0 22,-1.4 9,-0.2 -3,-0.5 23,-0.1 0.643 65.2 50.9 -75.0 -19.3 6.6 38.5 -13.3 25 25 A A T 3 S+ 0 0 0 21,-0.2 28,-1.7 4,-0.1 -1,-0.3 0.451 96.6 91.2 -95.2 -4.9 9.4 38.1 -15.8 26 26 A G S <> S- 0 0 14 -3,-1.2 4,-1.6 26,-0.2 5,-0.2 -0.085 97.8 -91.2 -74.2-174.5 9.2 34.3 -15.5 27 27 A F H > S+ 0 0 29 2,-0.2 4,-1.9 3,-0.2 5,-0.1 0.973 122.6 32.7 -63.9 -59.0 7.1 32.1 -17.7 28 28 A I H > S+ 0 0 29 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.895 119.9 51.9 -73.0 -37.5 3.9 32.0 -15.7 29 29 A G H > S+ 0 0 1 -6,-0.7 4,-1.8 2,-0.2 -5,-0.2 0.884 108.9 49.8 -64.6 -39.5 4.2 35.5 -14.3 30 30 A S H X S+ 0 0 0 -4,-1.6 4,-2.5 -7,-0.3 -1,-0.2 0.914 109.1 52.9 -69.0 -39.1 4.8 37.0 -17.8 31 31 A N H X S+ 0 0 4 -4,-1.9 4,-2.0 1,-0.2 -2,-0.2 0.932 109.5 48.4 -54.6 -48.7 1.7 35.2 -19.0 32 32 A L H X S+ 0 0 0 -4,-2.3 4,-2.5 1,-0.2 -1,-0.2 0.852 108.9 55.1 -59.4 -35.8 -0.3 36.7 -16.1 33 33 A L H X S+ 0 0 0 -4,-1.8 4,-2.4 -9,-0.2 5,-0.3 0.951 106.0 51.2 -62.8 -48.7 1.1 40.1 -17.0 34 34 A E H X S+ 0 0 10 -4,-2.5 4,-1.9 1,-0.2 -2,-0.2 0.946 113.5 44.2 -51.3 -55.6 -0.1 39.8 -20.6 35 35 A K H X S+ 0 0 71 -4,-2.0 4,-0.8 1,-0.2 -1,-0.2 0.913 113.3 48.9 -61.0 -47.2 -3.6 38.9 -19.5 36 36 A L H <>S+ 0 0 0 -4,-2.5 5,-2.4 1,-0.2 3,-0.4 0.852 110.4 50.1 -65.6 -37.4 -4.0 41.5 -16.7 37 37 A L H ><5S+ 0 0 0 -4,-2.4 3,-1.8 1,-0.2 -1,-0.2 0.871 105.7 57.0 -66.8 -37.7 -2.7 44.5 -18.9 38 38 A K H 3<5S+ 0 0 91 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.699 104.5 53.7 -64.6 -21.5 -5.2 43.5 -21.6 39 39 A L T 3<5S- 0 0 10 -4,-0.8 -1,-0.3 -3,-0.4 -2,-0.2 0.077 120.2-114.3 -97.6 21.2 -7.9 43.9 -18.9 40 40 A N T < 5 + 0 0 54 -3,-1.8 -3,-0.2 1,-0.2 -2,-0.1 0.737 62.7 156.1 54.5 28.9 -6.6 47.4 -18.3 41 41 A Q < - 0 0 0 -5,-2.4 2,-0.6 -25,-0.1 -23,-0.2 -0.368 48.1-115.1 -78.3 161.3 -5.5 46.5 -14.7 42 42 A V E -a 18 0A 52 -25,-2.3 -23,-3.0 -2,-0.1 2,-0.4 -0.878 39.0-167.0 -95.0 126.8 -2.8 48.3 -12.8 43 43 A V E -ac 19 72A 0 28,-1.6 30,-2.7 -2,-0.6 2,-0.5 -0.948 20.0-166.4-123.7 135.7 0.1 46.0 -12.3 44 44 A I E -ac 20 73A 28 -25,-2.6 -23,-2.0 -2,-0.4 2,-0.3 -0.985 22.6-158.2-113.9 125.2 3.2 46.2 -10.1 45 45 A G E -ac 21 74A 0 28,-2.6 30,-1.5 -2,-0.5 2,-0.4 -0.829 13.6-171.8-114.6 147.0 5.8 43.6 -11.0 46 46 A L E +ac 22 75A 1 -25,-2.3 -23,-1.9 -2,-0.3 -22,-1.4 -0.995 21.0 138.4-137.5 127.4 8.6 42.1 -9.1 47 47 A D E - c 0 76A 10 28,-1.4 30,-2.2 -2,-0.4 -2,-0.0 -0.956 37.0-151.7-157.7 159.0 11.4 39.8 -10.3 48 48 A N - 0 0 27 -2,-0.3 294,-0.2 28,-0.2 293,-0.1 0.098 45.3-115.3-120.2 21.5 15.1 39.5 -9.8 49 49 A F S S+ 0 0 3 292,-0.1 5,-0.1 1,-0.1 27,-0.0 0.744 74.3 133.3 40.2 33.0 16.1 38.0 -13.2 50 50 A S S S- 0 0 19 1,-0.1 -1,-0.1 295,-0.1 296,-0.1 0.993 98.0 -13.8 -57.8 -70.7 17.2 34.8 -11.5 51 51 A T S S+ 0 0 52 49,-0.1 151,-0.1 2,-0.0 2,-0.1 0.420 125.7 94.3-112.4 -4.8 15.3 32.5 -14.0 52 52 A G - 0 0 5 -26,-0.1 2,-0.4 -25,-0.0 -26,-0.2 -0.393 64.9-137.3 -85.4 167.9 13.3 35.4 -15.4 53 53 A H > - 0 0 17 -28,-1.7 4,-1.1 1,-0.1 3,-0.5 -0.975 18.8-145.0-133.4 138.1 14.1 37.4 -18.5 54 54 A Q H > S+ 0 0 71 -2,-0.4 4,-2.5 1,-0.2 3,-0.4 0.871 106.3 61.7 -59.9 -35.8 14.0 41.1 -19.5 55 55 A Y H > S+ 0 0 57 1,-0.2 4,-2.9 2,-0.2 -1,-0.2 0.815 96.3 58.5 -63.9 -29.5 13.1 39.8 -23.0 56 56 A N H > S+ 0 0 6 -3,-0.5 4,-1.5 2,-0.2 -1,-0.2 0.865 108.1 46.0 -65.4 -37.5 9.9 38.2 -21.6 57 57 A L H X S+ 0 0 4 -4,-1.1 4,-1.8 -3,-0.4 -2,-0.2 0.932 112.0 52.3 -67.3 -45.6 8.8 41.7 -20.4 58 58 A D H X S+ 0 0 72 -4,-2.5 4,-1.1 1,-0.2 3,-0.4 0.943 106.9 51.2 -53.9 -53.0 9.8 43.1 -23.8 59 59 A E H >X S+ 0 0 47 -4,-2.9 3,-0.9 1,-0.3 4,-0.6 0.909 107.5 54.1 -54.4 -41.6 7.7 40.6 -25.7 60 60 A V H >< S+ 0 0 0 -4,-1.5 3,-1.4 1,-0.3 4,-0.3 0.890 101.3 59.3 -61.3 -36.5 4.7 41.5 -23.5 61 61 A K H >< S+ 0 0 112 -4,-1.8 3,-0.6 -3,-0.4 -1,-0.3 0.797 103.0 52.5 -63.3 -26.6 5.1 45.1 -24.3 62 62 A T H << S+ 0 0 113 -4,-1.1 -1,-0.3 -3,-0.9 -2,-0.2 0.590 104.9 57.1 -84.0 -9.8 4.6 44.3 -28.0 63 63 A L T << S+ 0 0 71 -3,-1.4 2,-0.3 -4,-0.6 -1,-0.2 0.399 104.2 55.4-100.5 1.8 1.4 42.5 -27.3 64 64 A V S < S- 0 0 18 -3,-0.6 5,-0.1 -4,-0.3 -26,-0.1 -0.974 87.9 -88.7-140.9 150.2 -0.5 45.3 -25.6 65 65 A S > - 0 0 43 -2,-0.3 4,-1.4 1,-0.1 -1,-0.1 0.022 35.6-124.4 -39.7 154.7 -1.7 48.8 -26.0 66 66 A T H > S+ 0 0 102 2,-0.2 4,-1.0 1,-0.2 -1,-0.1 0.663 115.2 52.3 -86.8 -16.0 0.8 51.5 -24.9 67 67 A E H 4 S+ 0 0 122 2,-0.2 4,-0.3 1,-0.1 -1,-0.2 0.780 109.8 50.8 -79.5 -32.4 -1.9 53.0 -22.5 68 68 A Q H >4 S+ 0 0 33 1,-0.2 3,-0.7 2,-0.2 -2,-0.2 0.867 110.6 47.9 -65.6 -39.5 -2.2 49.5 -21.2 69 69 A W H >< S+ 0 0 63 -4,-1.4 3,-2.3 1,-0.2 -2,-0.2 0.808 97.2 69.9 -73.4 -31.6 1.6 49.2 -20.7 70 70 A S T 3< S+ 0 0 92 -4,-1.0 -1,-0.2 1,-0.3 -2,-0.2 0.710 91.6 63.1 -61.1 -18.0 1.8 52.6 -18.9 71 71 A R T < S+ 0 0 99 -3,-0.7 -28,-1.6 -4,-0.3 2,-0.6 0.445 82.7 95.1 -88.2 -0.2 -0.0 51.0 -16.0 72 72 A F E < -c 43 0A 23 -3,-2.3 2,-0.7 -30,-0.2 -28,-0.2 -0.836 52.6-170.0 -96.7 119.3 2.8 48.5 -15.3 73 73 A C E -c 44 0A 68 -30,-2.7 -28,-2.6 -2,-0.6 2,-0.3 -0.908 13.7-162.1-104.6 103.1 5.3 49.5 -12.7 74 74 A F E -c 45 0A 59 -2,-0.7 2,-0.4 -30,-0.2 -28,-0.2 -0.643 4.5-166.1 -85.1 144.7 8.2 47.0 -13.0 75 75 A I E -c 46 0A 62 -30,-1.5 -28,-1.4 -2,-0.3 2,-0.8 -0.983 16.7-144.2-134.4 124.0 10.6 46.6 -10.1 76 76 A E E +c 47 0A 110 -2,-0.4 2,-0.3 -30,-0.2 -28,-0.2 -0.769 56.3 109.8 -85.3 111.9 14.0 44.8 -10.1 77 77 A G - 0 0 15 -30,-2.2 2,-0.4 -2,-0.8 -28,-0.1 -0.968 60.8 -95.1-169.6 179.9 14.2 43.3 -6.7 78 78 A D > - 0 0 14 -2,-0.3 3,-1.6 1,-0.1 7,-0.4 -0.941 6.8-152.4-122.8 130.7 14.2 40.3 -4.4 79 79 A I T 3 S+ 0 0 11 -2,-0.4 46,-0.1 1,-0.3 45,-0.1 0.661 97.7 73.9 -69.1 -12.9 11.4 38.6 -2.4 80 80 A R T 3 S+ 0 0 17 1,-0.1 2,-0.7 44,-0.1 -1,-0.3 0.640 84.5 72.1 -72.8 -16.3 14.3 37.6 -0.1 81 81 A D S X> S- 0 0 71 -3,-1.6 4,-1.7 1,-0.2 3,-0.7 -0.881 72.4-157.0-106.8 108.2 14.5 41.2 1.2 82 82 A L H 3> S+ 0 0 44 -2,-0.7 4,-1.3 1,-0.3 -1,-0.2 0.800 89.7 60.2 -54.1 -36.4 11.6 42.0 3.4 83 83 A T H >> S+ 0 0 78 2,-0.2 4,-2.0 1,-0.2 3,-0.7 0.928 104.3 49.3 -58.8 -48.0 11.8 45.7 2.8 84 84 A T H <> S+ 0 0 27 -3,-0.7 4,-2.2 1,-0.2 3,-0.3 0.966 106.0 58.6 -51.5 -54.8 11.3 45.3 -1.0 85 85 A C H 3X S+ 0 0 0 -4,-1.7 4,-0.5 -7,-0.4 -1,-0.2 0.798 108.9 45.1 -46.2 -33.7 8.3 43.1 -0.2 86 86 A E H < S+ 0 0 3 -4,-0.5 3,-3.2 -3,-0.5 -1,-0.2 0.778 71.7 125.5 -76.1 -28.2 2.6 46.0 -1.4 90 90 A K T 3< S- 0 0 152 -4,-1.0 -3,-0.0 -3,-0.4 42,-0.0 -0.050 90.2 -10.3 -39.3 114.6 1.7 49.7 -1.2 91 91 A G T 3 S+ 0 0 64 1,-0.2 -1,-0.3 41,-0.1 -73,-0.2 0.527 94.6 150.0 75.3 8.8 -1.8 50.0 -2.5 92 92 A V < - 0 0 9 -3,-3.2 -1,-0.2 1,-0.1 -73,-0.2 -0.473 25.8-177.0 -75.9 146.3 -2.1 46.5 -3.9 93 93 A D + 0 0 33 -75,-3.2 42,-2.5 1,-0.3 43,-1.4 0.814 69.6 28.8-104.0 -56.5 -5.4 44.7 -4.0 94 94 A H E -bd 19 136A 6 -76,-1.7 -74,-2.4 41,-0.2 2,-0.5 -0.912 67.3-154.1-113.7 134.0 -4.7 41.3 -5.4 95 95 A V E -bd 20 137A 0 41,-1.3 43,-2.2 -2,-0.4 2,-0.5 -0.906 8.8-174.7-106.6 130.5 -1.4 39.4 -4.9 96 96 A L E -bd 21 138A 0 -76,-3.2 -74,-1.6 -2,-0.5 2,-0.8 -0.879 12.8-163.4-120.8 97.0 -0.3 36.7 -7.4 97 97 A H E +bd 22 139A 5 41,-2.5 43,-2.2 -2,-0.5 -74,-0.1 -0.717 33.0 141.5 -85.0 110.2 2.8 35.2 -6.0 98 98 A Q + 0 0 23 -76,-0.9 2,-0.4 -2,-0.8 -75,-0.2 0.416 30.8 120.7-121.0 -7.1 4.8 33.2 -8.6 99 99 A A + 0 0 14 22,-0.1 2,-0.3 -53,-0.1 -76,-0.1 -0.491 38.4 112.0 -69.3 118.1 8.4 34.0 -7.6 100 100 A A - 0 0 23 -2,-0.4 2,-0.8 21,-0.0 -49,-0.1 -0.943 69.0-103.1-172.0 155.9 10.4 30.9 -6.7 101 101 A L - 0 0 10 -2,-0.3 17,-0.1 13,-0.2 16,-0.0 -0.837 47.4-163.2 -89.3 113.2 13.2 28.7 -7.9 102 102 A G + 0 0 28 -2,-0.8 4,-0.1 4,-0.0 16,-0.0 -0.073 37.1 80.0 -83.2-173.8 11.6 25.6 -9.5 103 103 A S > - 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