==== 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 3RUF . 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) . 54080.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 983 73.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 180 13.4 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 . 114 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 122 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 481 35.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 23 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 4 0 4 8 4 4 0 4 14 6 0 0 4 0 0 0 4 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 8 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 . 8 4 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 0 131 0, 0.0 2,-1.0 0, 0.0 3,-0.2 0.000 360.0 360.0 360.0 137.9 -17.1 28.7 -22.9 2 2 A M > + 0 0 46 1,-0.2 4,-2.5 2,-0.1 5,-0.2 -0.683 360.0 172.8-104.2 77.4 -15.4 29.6 -19.6 3 3 A S H > + 0 0 14 -2,-1.0 4,-1.7 1,-0.2 -1,-0.2 0.850 69.5 44.2 -68.7 -40.9 -18.5 31.2 -18.3 4 4 A R H > S+ 0 0 21 310,-0.4 4,-2.5 2,-0.2 5,-0.2 0.927 114.8 52.0 -65.5 -41.1 -17.6 32.0 -14.6 5 5 A Y H > S+ 0 0 23 309,-0.3 4,-2.8 1,-0.2 -2,-0.2 0.927 107.3 53.1 -61.0 -42.8 -14.2 33.3 -15.8 6 6 A E H X S+ 0 0 42 -4,-2.5 4,-1.9 1,-0.2 -1,-0.2 0.892 109.6 48.2 -55.1 -47.1 -15.9 35.6 -18.3 7 7 A E H X S+ 0 0 13 -4,-1.7 4,-2.1 2,-0.2 -2,-0.2 0.915 112.1 47.5 -59.7 -54.1 -18.1 37.1 -15.6 8 8 A I H X S+ 0 0 12 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.944 110.2 52.6 -59.7 -44.2 -15.3 37.7 -13.2 9 9 A T H X S+ 0 0 15 -4,-2.8 4,-2.2 -5,-0.2 -1,-0.2 0.901 107.8 53.3 -58.9 -36.2 -13.2 39.3 -16.0 10 10 A Q H X S+ 0 0 0 -4,-1.9 4,-1.8 1,-0.2 -1,-0.2 0.895 106.2 52.0 -62.4 -41.4 -16.1 41.6 -16.7 11 11 A Q H X S+ 0 0 36 -4,-2.1 4,-2.5 1,-0.2 -1,-0.2 0.926 110.3 49.8 -56.8 -44.2 -16.2 42.7 -13.1 12 12 A L H < S+ 0 0 4 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.865 107.0 52.4 -68.5 -39.6 -12.5 43.5 -13.3 13 13 A I H < S+ 0 0 37 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.920 114.9 42.8 -60.9 -40.8 -12.7 45.5 -16.5 14 14 A F H < S+ 0 0 70 -4,-1.8 -2,-0.2 1,-0.3 -1,-0.2 0.899 129.0 26.3 -70.5 -43.1 -15.5 47.7 -14.9 15 15 A S S < S- 0 0 42 -4,-2.5 -1,-0.3 -5,-0.2 -2,-0.1 -0.790 89.7-158.6-123.4 80.6 -14.0 48.1 -11.5 16 16 A P - 0 0 68 0, 0.0 2,-0.2 0, 0.0 -3,-0.1 -0.301 8.3-163.2 -70.1 150.4 -10.2 47.7 -12.1 17 17 A K - 0 0 59 -5,-0.1 25,-2.2 25,-0.1 2,-0.5 -0.747 24.1-102.2-120.6 174.0 -7.9 46.7 -9.2 18 18 A T E -a 42 0A 30 -2,-0.2 75,-2.7 73,-0.2 76,-2.1 -0.875 39.2-167.9 -99.9 129.3 -4.2 46.8 -8.4 19 19 A W E -ab 43 94A 0 23,-2.4 25,-3.1 -2,-0.5 2,-0.5 -0.875 13.5-150.7-115.3 143.9 -2.5 43.4 -8.7 20 20 A L E -ab 44 95A 0 74,-2.6 76,-3.2 -2,-0.3 2,-0.5 -0.974 13.0-174.3-111.1 128.4 1.0 42.2 -7.6 21 21 A I E > -ab 45 96A 0 23,-2.6 25,-2.3 -2,-0.5 3,-0.5 -0.977 5.0-164.8-116.0 124.7 2.6 39.6 -9.6 22 22 A T E 3 S+ab 46 97A 0 74,-2.1 76,-1.3 -2,-0.5 25,-0.2 -0.781 81.5 33.4 -99.0 150.7 5.9 38.1 -8.3 23 23 A G T > S+ 0 0 11 23,-2.0 3,-2.1 -2,-0.3 6,-0.5 0.712 79.0 153.0 73.8 21.6 7.9 36.1 -10.8 24 24 A V T < + 0 0 0 22,-1.1 9,-0.2 -3,-0.5 23,-0.1 0.712 64.4 53.9 -59.8 -28.5 6.4 38.5 -13.5 25 25 A A T 3 S+ 0 0 0 21,-0.2 28,-2.2 4,-0.1 -1,-0.3 0.404 98.8 84.7 -89.4 3.7 9.3 38.1 -15.9 26 26 A G S <> S- 0 0 13 -3,-2.1 4,-1.9 26,-0.2 5,-0.2 -0.149 96.5 -85.7 -91.8-166.3 9.0 34.3 -15.9 27 27 A F H > S+ 0 0 29 2,-0.2 4,-1.5 3,-0.2 5,-0.1 0.989 122.9 26.6 -68.4 -61.9 6.8 31.9 -17.8 28 28 A I H > S+ 0 0 27 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.948 122.5 54.7 -70.8 -45.0 3.5 31.9 -15.8 29 29 A G H > S+ 0 0 2 -6,-0.5 4,-2.2 1,-0.2 -5,-0.2 0.884 108.2 46.5 -56.7 -43.5 4.1 35.3 -14.4 30 30 A S H X S+ 0 0 0 -4,-1.9 4,-2.2 -7,-0.3 -1,-0.2 0.826 111.6 53.3 -73.8 -26.4 4.5 37.0 -17.7 31 31 A N H X S+ 0 0 1 -4,-1.5 4,-2.0 -5,-0.2 -1,-0.2 0.865 108.9 48.5 -68.1 -41.9 1.4 35.2 -19.0 32 32 A L H X S+ 0 0 1 -4,-2.4 4,-2.6 2,-0.2 5,-0.2 0.894 110.3 53.3 -57.6 -41.0 -0.5 36.5 -16.0 33 33 A L H X S+ 0 0 0 -4,-2.2 4,-2.5 -5,-0.2 5,-0.3 0.924 107.0 51.0 -60.7 -48.7 0.9 40.0 -16.8 34 34 A E H X S+ 0 0 12 -4,-2.2 4,-2.2 2,-0.2 -1,-0.2 0.941 113.2 44.3 -56.9 -52.7 -0.3 39.8 -20.4 35 35 A K H X S+ 0 0 67 -4,-2.0 4,-1.5 2,-0.2 -2,-0.2 0.949 113.8 48.6 -59.1 -52.5 -3.9 38.8 -19.4 36 36 A L H <>S+ 0 0 0 -4,-2.6 5,-2.8 1,-0.2 -1,-0.2 0.853 112.4 48.8 -58.9 -38.3 -4.3 41.4 -16.5 37 37 A L H ><5S+ 0 0 1 -4,-2.5 3,-2.3 -5,-0.2 -1,-0.2 0.921 106.1 56.4 -69.1 -39.3 -3.0 44.3 -18.7 38 38 A K H 3<5S+ 0 0 91 -4,-2.2 -2,-0.2 -5,-0.3 -1,-0.2 0.832 106.0 52.7 -60.8 -25.2 -5.4 43.2 -21.4 39 39 A L T 3<5S- 0 0 9 -4,-1.5 -1,-0.3 -5,-0.1 -2,-0.2 0.154 120.7-112.4 -88.0 13.9 -8.2 43.7 -18.7 40 40 A N T < 5 + 0 0 52 -3,-2.3 -3,-0.2 1,-0.2 -2,-0.1 0.705 63.0 157.8 60.5 24.9 -6.9 47.2 -18.0 41 41 A Q < - 0 0 0 -5,-2.8 2,-0.5 -25,-0.1 -23,-0.2 -0.316 47.4-118.9 -70.6 162.2 -5.7 46.2 -14.5 42 42 A V E -a 18 0A 55 -25,-2.2 -23,-2.4 30,-0.0 2,-0.4 -0.892 39.7-165.2 -96.5 128.9 -3.0 48.2 -12.7 43 43 A V E -ac 19 72A 0 28,-2.1 30,-2.5 -2,-0.5 2,-0.5 -0.990 21.3-163.3-126.9 130.9 -0.1 45.8 -12.2 44 44 A I E -ac 20 73A 25 -25,-3.1 -23,-2.6 -2,-0.4 2,-0.4 -0.944 20.2-160.6-102.3 129.1 2.9 45.9 -10.0 45 45 A G E -ac 21 74A 0 28,-2.9 30,-3.6 -2,-0.5 2,-0.4 -0.962 9.9-170.5-115.8 135.0 5.5 43.4 -11.1 46 46 A L E +ac 22 75A 2 -25,-2.3 -23,-2.0 -2,-0.4 -22,-1.1 -0.985 20.0 146.1-122.2 127.9 8.4 42.0 -8.9 47 47 A D E - c 0 76A 9 28,-1.8 30,-1.9 -2,-0.4 31,-0.1 -0.987 38.3-156.0-155.7 151.4 11.3 39.9 -10.4 48 48 A N - 0 0 51 -2,-0.3 30,-0.1 28,-0.2 28,-0.1 0.365 43.2-123.8-106.1 4.6 15.0 39.3 -9.8 49 49 A F + 0 0 46 28,-0.1 5,-0.1 4,-0.1 -2,-0.0 0.831 68.9 134.3 53.2 36.5 15.7 37.9 -13.4 50 50 A S S S- 0 0 67 1,-0.1 51,-0.1 3,-0.1 -1,-0.0 0.980 94.2 -9.6 -70.3 -70.3 17.2 34.7 -11.9 51 51 A T S S+ 0 0 60 49,-0.1 2,-0.1 2,-0.0 151,-0.1 0.520 129.2 86.0 -99.1 -11.1 15.4 32.3 -14.2 52 52 A G - 0 0 3 -26,-0.1 2,-0.4 2,-0.0 -26,-0.2 -0.419 69.6-132.8 -88.1 172.7 13.2 35.0 -15.6 53 53 A H >> - 0 0 51 -28,-2.2 3,-1.3 1,-0.1 4,-1.1 -0.962 21.1-143.3-135.7 134.8 13.9 37.4 -18.5 54 54 A Q H 3> S+ 0 0 95 -2,-0.4 4,-2.3 1,-0.2 3,-0.4 0.865 106.7 63.3 -47.4 -41.5 13.8 41.0 -19.5 55 55 A Y H 3> S+ 0 0 80 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.731 95.1 57.9 -65.9 -21.6 12.8 39.8 -23.0 56 56 A N H <> S+ 0 0 6 -3,-1.3 4,-1.4 -31,-0.2 -1,-0.2 0.888 108.1 47.6 -74.0 -36.2 9.5 38.2 -21.6 57 57 A L H X S+ 0 0 3 -4,-1.1 4,-2.2 -3,-0.4 -2,-0.2 0.910 110.5 51.6 -64.0 -46.3 8.6 41.7 -20.4 58 58 A D H X S+ 0 0 66 -4,-2.3 4,-1.2 1,-0.2 -2,-0.2 0.917 108.2 52.5 -55.9 -45.2 9.5 43.2 -23.8 59 59 A E H X S+ 0 0 43 -4,-2.1 4,-0.5 1,-0.2 3,-0.4 0.876 107.8 49.5 -60.3 -38.1 7.3 40.6 -25.5 60 60 A V H >< S+ 0 0 0 -4,-1.4 3,-1.2 1,-0.2 4,-0.3 0.872 103.7 61.6 -75.4 -34.5 4.3 41.4 -23.4 61 61 A K H >< S+ 0 0 97 -4,-2.2 3,-0.7 1,-0.2 -1,-0.2 0.849 104.0 49.1 -52.1 -36.5 4.9 45.1 -24.1 62 62 A T H 3< S+ 0 0 104 -4,-1.2 -1,-0.2 -3,-0.4 -2,-0.2 0.625 107.0 57.0 -82.8 -11.3 4.3 44.4 -27.8 63 63 A L T << S+ 0 0 67 -3,-1.2 2,-0.3 -4,-0.5 -1,-0.2 0.360 104.6 49.6-102.5 4.4 1.1 42.4 -27.1 64 64 A V S < S- 0 0 18 -3,-0.7 -26,-0.1 -4,-0.3 -30,-0.0 -0.886 90.1 -88.4-139.8 165.2 -0.9 45.1 -25.3 65 65 A S > - 0 0 40 -2,-0.3 4,-2.9 -28,-0.1 5,-0.2 -0.241 34.8-110.5 -75.7 166.0 -1.8 48.8 -25.9 66 66 A T H > S+ 0 0 113 2,-0.2 4,-2.3 1,-0.2 5,-0.1 0.919 120.7 48.2 -54.8 -48.5 0.3 51.8 -24.8 67 67 A E H 4 S+ 0 0 102 2,-0.2 4,-0.4 1,-0.2 -1,-0.2 0.881 112.3 49.7 -59.9 -41.1 -2.4 52.8 -22.2 68 68 A Q H >4 S+ 0 0 31 1,-0.2 3,-1.4 2,-0.2 -2,-0.2 0.935 111.9 47.4 -68.4 -40.6 -2.4 49.2 -21.0 69 69 A W H >< S+ 0 0 71 -4,-2.9 3,-1.7 1,-0.3 -2,-0.2 0.846 101.7 66.0 -68.9 -27.5 1.4 49.2 -20.7 70 70 A S T 3< S+ 0 0 91 -4,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.649 94.4 59.6 -67.7 -15.3 1.3 52.5 -19.0 71 71 A R T < S+ 0 0 85 -3,-1.4 -28,-2.1 -4,-0.4 2,-0.5 0.368 87.1 92.6 -94.8 2.9 -0.4 50.8 -16.0 72 72 A F E < -c 43 0A 24 -3,-1.7 2,-0.5 -30,-0.2 -28,-0.2 -0.889 52.6-172.4-101.9 121.3 2.5 48.3 -15.4 73 73 A C E -c 44 0A 69 -30,-2.5 -28,-2.9 -2,-0.5 2,-0.5 -0.966 11.3-157.1-111.7 113.8 5.2 49.3 -12.9 74 74 A F E -c 45 0A 60 -2,-0.5 2,-0.5 -30,-0.2 -28,-0.2 -0.802 6.0-167.1 -95.5 134.3 8.1 46.8 -12.9 75 75 A I E -c 46 0A 54 -30,-3.6 -28,-1.8 -2,-0.5 2,-0.6 -0.967 13.3-147.1-121.1 118.1 10.3 46.5 -9.8 76 76 A E E +c 47 0A 132 -2,-0.5 2,-0.3 -30,-0.2 -28,-0.2 -0.734 52.8 112.6 -75.7 117.3 13.5 44.6 -10.1 77 77 A G - 0 0 16 -30,-1.9 2,-0.4 -2,-0.6 -28,-0.1 -0.982 60.7 -96.5-177.9-179.0 14.0 43.1 -6.7 78 78 A D > - 0 0 36 -2,-0.3 3,-1.8 1,-0.1 7,-0.2 -0.947 11.3-144.4-131.0 128.2 14.1 40.0 -4.6 79 79 A I T 3 S+ 0 0 7 -2,-0.4 6,-0.1 1,-0.3 -1,-0.1 0.674 97.5 73.8 -63.5 -20.4 11.4 38.3 -2.6 80 80 A R T 3 S+ 0 0 100 1,-0.1 2,-0.7 44,-0.1 -1,-0.3 0.677 83.2 76.9 -61.0 -20.3 14.1 37.3 -0.1 81 81 A D <> - 0 0 72 -3,-1.8 4,-1.9 1,-0.2 3,-0.4 -0.859 68.8-160.2 -96.9 108.6 14.3 40.9 1.1 82 82 A L H > S+ 0 0 64 -2,-0.7 4,-2.8 1,-0.2 5,-0.3 0.919 89.9 58.3 -61.1 -40.7 11.3 41.7 3.4 83 83 A T H > S+ 0 0 80 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.891 105.8 48.4 -50.5 -46.7 11.7 45.5 2.8 84 84 A T H > S+ 0 0 30 -3,-0.4 4,-2.3 -6,-0.2 -1,-0.2 0.921 111.0 51.8 -61.7 -44.1 11.3 45.0 -1.0 85 85 A C H X S+ 0 0 0 -4,-1.9 4,-0.7 -7,-0.2 -2,-0.2 0.926 112.0 46.5 -59.3 -44.7 8.1 42.8 -0.3 86 86 A E H >< S+ 0 0 86 -4,-2.8 3,-0.8 1,-0.2 4,-0.5 0.918 111.3 52.3 -64.3 -44.8 6.6 45.5 1.9 87 87 A Q H >< S+ 0 0 116 -4,-2.7 3,-0.9 -5,-0.3 -1,-0.2 0.893 110.6 44.8 -57.3 -44.1 7.4 48.2 -0.5 88 88 A V H 3< S+ 0 0 5 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.608 103.7 67.5 -79.2 -10.0 5.8 46.5 -3.5 89 89 A M T X< + 0 0 2 -3,-0.8 3,-2.3 -4,-0.7 -1,-0.2 0.613 70.0 122.7 -83.4 -11.0 2.7 45.6 -1.4 90 90 A K T < S- 0 0 153 -3,-0.9 39,-0.0 -4,-0.5 -3,-0.0 -0.278 87.5 -6.8 -67.8 125.0 1.6 49.2 -1.0 91 91 A G T 3 S+ 0 0 64 1,-0.2 2,-0.3 41,-0.2 -1,-0.3 0.596 94.8 148.3 69.3 12.6 -1.9 49.7 -2.3 92 92 A V < - 0 0 7 -3,-2.3 -1,-0.2 1,-0.2 -73,-0.2 -0.591 27.8-178.3 -80.5 142.0 -2.2 46.2 -3.7 93 93 A D S S+ 0 0 38 -75,-2.7 43,-1.7 1,-0.3 42,-1.6 0.812 70.3 31.6-100.2 -43.6 -5.6 44.5 -3.8 94 94 A H E -bd 19 136A 8 -76,-2.1 -74,-2.6 41,-0.2 2,-0.5 -0.971 66.3-154.8-126.3 130.9 -4.8 41.1 -5.3 95 95 A V E -bd 20 137A 0 41,-2.3 43,-2.4 -2,-0.4 2,-0.6 -0.889 9.4-177.3-108.3 124.7 -1.6 39.0 -4.9 96 96 A L E -bd 21 138A 0 -76,-3.2 -74,-2.1 -2,-0.5 2,-0.8 -0.923 14.2-164.0-115.1 105.2 -0.5 36.5 -7.4 97 97 A H E +bd 22 139A 1 41,-2.7 43,-2.4 -2,-0.6 -74,-0.1 -0.786 32.8 141.8 -97.5 106.4 2.7 34.9 -6.1 98 98 A Q + 0 0 22 -76,-1.3 2,-0.3 -2,-0.8 -75,-0.2 0.413 30.1 122.5-115.5 -11.9 4.7 33.0 -8.7 99 99 A A + 0 0 15 22,-0.1 2,-0.3 -53,-0.1 -76,-0.1 -0.433 37.6 114.2 -63.5 119.0 8.3 33.9 -7.7 100 100 A A - 0 0 23 -2,-0.3 2,-0.7 21,-0.0 -49,-0.1 -0.944 68.1-109.0-165.8 163.0 10.3 30.7 -7.0 101 101 A L - 0 0 19 -2,-0.3 17,-0.1 13,-0.2 16,-0.1 -0.941 49.3-170.2 -98.8 107.0 13.2 28.7 -8.2 102 102 A G + 0 0 25 -2,-0.7 4,-0.1 4,-0.0 16,-0.0 0.140 32.8 93.9 -73.5-165.8 11.5 25.6 -9.6 103 103 A S > - 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