==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 07-NOV-08 2ZVI . COMPND 2 MOLECULE: 2,3-DIKETO-5-METHYLTHIOPENTYL-1-PHOSPHATE . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS; . AUTHOR H.TAMURA,T.YADANI,Y.KAI,T.INOUE,H.MATSUMURA . 1556 12 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 54651.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1111 71.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 131 8.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 97 6.2 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 . 1 0.1 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 . 111 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 162 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 505 32.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 41 2.6 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 11 8 1 3 5 12 6 3 4 4 2 0 1 3 1 3 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 5 7 20 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 PARALLEL BRIDGES PER LADDER . 0 0 0 0 4 4 1 1 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 . 0 0 0 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 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 11 A S 0 0 106 0, 0.0 68,-2.2 0, 0.0 69,-0.4 0.000 360.0 360.0 360.0 145.5 50.3 -6.9 69.2 2 12 A E E -A 68 0A 78 66,-0.2 2,-0.5 67,-0.1 102,-0.1 -0.999 360.0-141.7-147.5 146.8 47.1 -8.9 68.7 3 13 A L E -A 67 0A 0 64,-2.4 64,-2.7 -2,-0.3 2,-0.4 -0.924 19.7-145.3-107.5 125.9 43.4 -8.7 69.8 4 14 A L E -AB 66 99A 42 95,-2.3 95,-2.1 -2,-0.5 2,-0.5 -0.781 12.9-167.2 -95.0 133.7 41.7 -12.0 70.5 5 15 A A E -AB 65 98A 0 60,-2.7 60,-2.8 -2,-0.4 2,-0.5 -0.980 3.3-160.2-122.2 128.0 38.0 -12.3 69.7 6 16 A T E -AB 64 97A 16 91,-2.5 90,-2.0 -2,-0.5 91,-1.5 -0.910 13.5-176.1-109.9 133.8 35.9 -15.2 71.0 7 17 A Y E -AB 63 95A 1 56,-3.1 56,-2.6 -2,-0.5 2,-0.5 -0.910 23.3-140.7-128.5 155.7 32.6 -16.1 69.3 8 18 A L E -AB 62 94A 24 86,-2.4 86,-2.1 -2,-0.3 2,-0.6 -0.972 16.2-167.3-114.2 118.8 29.8 -18.5 69.8 9 19 A L E -AB 61 93A 8 52,-2.8 52,-2.5 -2,-0.5 84,-0.2 -0.951 5.7-160.2-107.5 119.6 28.5 -20.1 66.6 10 20 A T 0 0 0 82,-1.8 -1,-0.1 -2,-0.6 83,-0.1 0.729 360.0 360.0 -76.9 -24.8 25.2 -21.8 67.3 11 21 A E 0 0 132 81,-0.4 3,-0.1 47,-0.1 -2,-0.1 0.382 360.0 360.0-142.3 360.0 24.8 -24.2 64.4 12 ! 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 13 25 A D >> 0 0 139 0, 0.0 4,-1.6 0, 0.0 3,-1.1 0.000 360.0 360.0 360.0 28.4 32.6 -27.7 59.5 14 26 A T H 3> + 0 0 12 1,-0.3 4,-3.0 2,-0.2 5,-0.1 0.823 360.0 62.9 -59.2 -31.0 33.0 -25.0 62.2 15 27 A E H 3> S+ 0 0 104 2,-0.2 4,-2.0 1,-0.2 -1,-0.3 0.853 101.0 52.9 -61.0 -34.7 36.7 -25.2 61.6 16 28 A K H <> S+ 0 0 113 -3,-1.1 4,-2.6 2,-0.2 -2,-0.2 0.954 110.1 46.2 -64.6 -51.6 36.0 -24.0 58.1 17 29 A K H X S+ 0 0 46 -4,-1.6 4,-2.8 1,-0.2 5,-0.3 0.907 108.7 56.5 -57.6 -44.3 34.1 -21.0 59.4 18 30 A A H X S+ 0 0 0 -4,-3.0 4,-2.3 1,-0.2 -1,-0.2 0.936 110.6 43.8 -53.5 -50.8 36.8 -20.3 61.9 19 31 A E H X S+ 0 0 90 -4,-2.0 4,-3.4 2,-0.2 5,-0.4 0.929 112.3 51.9 -61.0 -48.6 39.4 -20.1 59.1 20 32 A Q H X>S+ 0 0 93 -4,-2.6 4,-1.1 1,-0.2 5,-1.0 0.895 112.9 45.1 -57.3 -41.8 37.2 -18.0 56.9 21 33 A I H X5S+ 0 0 6 -4,-2.8 4,-0.5 3,-0.2 -1,-0.2 0.886 113.8 51.0 -69.3 -37.8 36.5 -15.5 59.6 22 34 A A H <5S+ 0 0 0 -4,-2.3 24,-1.0 -5,-0.3 -2,-0.2 0.945 130.4 16.1 -64.6 -47.0 40.2 -15.5 60.5 23 35 A T H >X>S+ 0 0 22 -4,-3.4 4,-4.7 3,-0.2 3,-2.2 0.929 129.8 45.4 -91.9 -59.3 41.3 -14.8 56.9 24 36 A G H 3<5S+ 0 0 34 -4,-1.1 -3,-0.2 -5,-0.4 5,-0.2 0.813 116.8 47.5 -55.7 -32.2 38.3 -13.6 55.0 25 37 A L T 3< + 0 0 40 -2,-0.6 3,-1.0 1,-0.2 -1,-0.2 0.706 69.8 66.8 -83.2 -24.9 43.3 -15.1 50.5 31 43 A T T 3 S+ 0 0 130 1,-0.2 -1,-0.2 7,-0.0 -2,-0.1 0.596 100.6 53.4 -74.1 -9.1 43.7 -17.9 47.9 32 44 A D T 3 S+ 0 0 77 -3,-0.4 -1,-0.2 2,-0.1 -2,-0.2 0.465 84.3 109.4-102.6 -3.9 42.9 -15.4 45.2 33 45 A L S < S- 0 0 16 -3,-1.0 2,-0.1 1,-0.1 5,-0.0 -0.521 79.1-107.2 -75.4 137.0 45.6 -12.9 46.3 34 46 A P >> - 0 0 85 0, 0.0 4,-3.3 0, 0.0 3,-0.7 -0.403 33.3-111.4 -63.4 137.5 48.6 -12.5 44.0 35 47 A L H 3> S+ 0 0 141 1,-0.3 4,-2.0 2,-0.2 5,-0.1 0.812 119.1 50.3 -35.7 -46.9 51.7 -14.1 45.5 36 48 A V H 34 S+ 0 0 107 2,-0.2 -1,-0.3 1,-0.2 4,-0.2 0.939 115.0 41.1 -61.0 -49.8 53.3 -10.7 46.0 37 49 A K H X> S+ 0 0 33 -3,-0.7 4,-1.6 1,-0.2 3,-0.9 0.844 115.0 53.9 -66.6 -33.0 50.2 -9.3 47.7 38 50 A Q H 3< S+ 0 0 42 -4,-3.3 -1,-0.2 1,-0.2 -2,-0.2 0.819 105.2 54.4 -70.3 -31.2 49.9 -12.5 49.6 39 51 A E T 3< S+ 0 0 146 -4,-2.0 -1,-0.2 -5,-0.3 -2,-0.2 0.383 116.6 34.7 -86.3 2.3 53.4 -12.2 50.8 40 52 A Q T X4 S+ 0 0 77 -3,-0.9 3,-0.6 -4,-0.2 -2,-0.2 0.498 108.8 62.1-126.7 -18.6 53.0 -8.8 52.4 41 53 A M G >< S+ 0 0 9 -4,-1.6 3,-0.7 1,-0.2 4,-0.4 0.331 79.9 94.1 -89.3 6.5 49.4 -9.1 53.5 42 54 A Q G > S+ 0 0 91 1,-0.2 3,-0.9 2,-0.2 -1,-0.2 0.848 76.8 56.8 -66.6 -36.6 50.7 -11.9 55.8 43 55 A K G < S+ 0 0 121 -3,-0.6 -1,-0.2 1,-0.2 27,-0.2 0.652 108.3 49.2 -70.5 -14.5 51.2 -9.6 58.8 44 56 A H G < S+ 0 0 16 -3,-0.7 2,-0.2 -4,-0.1 -1,-0.2 0.511 86.7 111.9 -99.3 -8.8 47.5 -8.6 58.5 45 57 A K < - 0 0 50 -3,-0.9 -22,-0.2 -4,-0.4 -23,-0.1 -0.470 60.1-143.4 -70.1 128.3 46.3 -12.2 58.3 46 58 A G - 0 0 5 -24,-1.0 2,-0.3 -2,-0.2 21,-0.2 -0.271 13.5-145.7 -82.1 176.5 44.4 -13.4 61.3 47 59 A R E -C 66 0A 127 19,-1.7 19,-2.9 -2,-0.1 2,-0.4 -0.998 16.0-114.0-149.5 144.2 44.6 -16.8 62.8 48 60 A V E +C 65 0A 29 -2,-0.3 17,-0.2 17,-0.2 3,-0.1 -0.626 28.2 179.9 -75.6 126.3 42.4 -19.4 64.5 49 61 A I E - 0 0 68 15,-3.3 2,-0.3 -2,-0.4 16,-0.2 0.799 63.0 -8.9 -96.7 -36.1 43.5 -19.9 68.1 50 62 A K E -C 64 0A 105 14,-1.5 14,-2.3 2,-0.1 -1,-0.4 -0.983 43.4-163.7-164.0 149.8 40.9 -22.4 69.2 51 63 A V E +C 63 0A 27 -2,-0.3 12,-0.2 12,-0.2 2,-0.2 -0.785 24.7 166.4-140.3 90.9 37.7 -24.2 68.2 52 64 A E E C 62 0A 80 10,-2.4 10,-2.5 -2,-0.3 -2,-0.1 -0.616 360.0 360.0 -99.0 162.8 35.9 -25.8 71.1 53 65 A E 0 0 136 8,-0.3 8,-0.3 -2,-0.2 -2,-0.0 -0.937 360.0 360.0-125.2 360.0 32.4 -27.1 71.0 54 ! 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 55 70 A A 0 0 157 0, 0.0 2,-0.1 0, 0.0 4,-0.1 0.000 360.0 360.0 360.0 13.3 25.1 -27.5 76.8 56 71 A A - 0 0 62 2,-0.4 4,-0.1 1,-0.0 0, 0.0 -0.166 360.0 -91.3 -99.7-166.0 21.9 -26.7 74.9 57 72 A S S S+ 0 0 129 -2,-0.1 2,-0.2 2,-0.1 -1,-0.0 0.749 102.9 72.7 -81.3 -26.5 19.8 -28.5 72.3 58 73 A E S S- 0 0 68 1,-0.1 2,-0.9 0, 0.0 -2,-0.4 -0.616 92.9-106.9 -92.1 151.3 21.6 -26.8 69.3 59 74 A K + 0 0 124 -2,-0.2 2,-0.3 -4,-0.1 -2,-0.1 -0.666 48.9 178.1 -77.7 107.4 25.2 -27.7 68.2 60 75 A Q - 0 0 45 -2,-0.9 2,-0.4 -4,-0.1 -50,-0.2 -0.853 14.1-165.3-115.5 150.5 27.3 -24.7 69.3 61 76 A A E -A 9 0A 0 -52,-2.5 -52,-2.8 -2,-0.3 2,-0.5 -0.986 13.9-140.3-134.4 142.8 31.0 -24.1 69.0 62 77 A V E -AC 8 52A 47 -10,-2.5 -10,-2.4 -2,-0.4 2,-0.4 -0.901 24.0-173.7-104.0 128.7 33.3 -21.5 70.7 63 78 A I E -AC 7 51A 0 -56,-2.6 -56,-3.1 -2,-0.5 2,-0.5 -0.980 12.4-162.9-128.2 135.0 35.9 -20.0 68.5 64 79 A T E -AC 6 50A 21 -14,-2.3 -15,-3.3 -2,-0.4 -14,-1.5 -0.968 11.5-174.4-119.1 127.9 38.8 -17.7 69.3 65 80 A I E -AC 5 48A 0 -60,-2.8 -60,-2.7 -2,-0.5 2,-0.5 -0.957 18.0-138.7-124.5 137.5 40.6 -15.7 66.6 66 81 A A E -AC 4 47A 1 -19,-2.9 -19,-1.7 -2,-0.4 -62,-0.2 -0.829 16.3-162.6 -96.4 129.6 43.6 -13.5 66.8 67 82 A Y E -A 3 0A 0 -64,-2.7 -64,-2.4 -2,-0.5 -21,-0.1 -0.951 25.6-117.7-113.1 123.3 43.5 -10.2 64.8 68 83 A P E > -A 2 0A 20 0, 0.0 3,-2.0 0, 0.0 -66,-0.2 -0.384 21.1-138.7 -57.7 128.3 46.8 -8.4 64.1 69 84 A E G > S+ 0 0 15 -68,-2.2 3,-1.8 1,-0.3 -67,-0.1 0.797 99.0 70.8 -62.0 -26.5 46.4 -5.0 65.8 70 85 A I G 3 S+ 0 0 107 -69,-0.4 -1,-0.3 1,-0.3 -26,-0.1 0.620 83.2 77.5 -64.2 -10.2 47.9 -3.2 62.9 71 86 A N G < S+ 0 0 10 -3,-2.0 492,-0.3 -28,-0.1 2,-0.3 0.631 103.5 19.8 -74.4 -17.0 44.7 -4.1 61.1 72 87 A F S < S- 0 0 10 -3,-1.8 -1,-0.1 -4,-0.2 7,-0.1 -0.994 84.4 -97.5-152.8 155.4 42.7 -1.3 62.8 73 88 A S - 0 0 29 -2,-0.3 2,-1.8 1,-0.1 6,-0.1 -0.280 50.9 -94.6 -69.2 160.6 43.1 1.9 64.6 74 89 A Q S S+ 0 0 99 4,-0.1 2,-0.3 3,-0.0 -1,-0.1 -0.518 88.5 93.9 -81.2 76.0 43.0 1.9 68.4 75 90 A D S > S- 0 0 7 -2,-1.8 4,-2.0 1,-0.1 5,-0.1 -0.972 79.7-112.8-158.3 154.7 39.4 2.7 69.1 76 91 A I H > S+ 0 0 3 -2,-0.3 4,-2.8 1,-0.2 5,-0.4 0.885 111.4 56.3 -61.8 -41.8 36.2 0.7 69.8 77 92 A P H > S+ 0 0 1 0, 0.0 4,-1.8 0, 0.0 -1,-0.2 0.932 111.5 44.0 -57.7 -44.4 34.4 1.7 66.5 78 93 A A H > S+ 0 0 0 2,-0.2 4,-1.7 1,-0.2 -2,-0.2 0.924 114.8 51.0 -64.7 -42.9 37.3 0.4 64.4 79 94 A L H X S+ 0 0 0 -4,-2.0 4,-3.0 2,-0.2 5,-0.3 0.944 112.5 42.1 -59.2 -56.0 37.6 -2.7 66.6 80 95 A L H X S+ 0 0 14 -4,-2.8 4,-2.3 1,-0.2 -1,-0.2 0.840 113.6 53.7 -63.5 -35.6 33.9 -3.8 66.5 81 96 A T H X>S+ 0 0 2 -4,-1.8 4,-0.6 -5,-0.4 5,-0.6 0.835 114.0 43.6 -67.6 -32.9 33.7 -3.1 62.9 82 97 A T H <5S+ 0 0 3 -4,-1.7 -2,-0.2 -5,-0.2 3,-0.2 0.941 126.6 27.0 -78.6 -49.0 36.7 -5.3 62.3 83 98 A V H <5S+ 0 0 0 -4,-3.0 -3,-0.2 1,-0.2 -2,-0.2 0.630 140.8 15.7 -90.4 -15.1 35.8 -8.2 64.5 84 99 A F H <5S+ 0 0 0 -4,-2.3 570,-0.2 -5,-0.3 567,-0.2 -0.093 97.1 94.8-152.2 43.5 32.0 -8.0 64.5 85 100 A G T ><5S+ 0 0 0 -4,-0.6 566,-1.3 565,-0.2 3,-0.8 0.774 102.3 9.5 -96.5 -88.7 30.9 -5.7 61.6 86 101 A K G > S+ 0 0 4 1,-0.3 3,-2.4 -6,-0.2 -1,-0.2 0.806 86.2 71.3 -56.4 -33.4 30.4 -10.8 60.6 88 103 A S G < S+ 0 0 1 -3,-0.8 178,-0.3 1,-0.3 -1,-0.3 0.664 99.4 49.5 -60.4 -15.7 27.5 -9.8 62.9 89 104 A L G < S+ 0 0 16 -3,-1.9 2,-1.5 -4,-0.3 -1,-0.3 0.363 83.6 104.0-102.0 2.6 25.1 -10.5 60.0 90 105 A D S < S- 0 0 50 -3,-2.4 -1,-0.1 -4,-0.2 600,-0.1 -0.602 93.5 -84.2 -90.3 81.5 26.5 -13.9 59.2 91 106 A G S S- 0 0 42 -2,-1.5 2,-1.6 600,-0.3 -1,-0.1 -0.111 96.2 -7.9 57.8-154.1 24.0 -16.3 60.6 92 107 A K S S+ 0 0 69 173,-0.1 -82,-1.8 -3,-0.1 -81,-0.4 -0.572 86.5 138.2 -82.1 86.3 24.0 -17.3 64.3 93 108 A I E -B 9 0A 4 -2,-1.6 173,-0.5 -5,-0.2 2,-0.4 -0.998 28.1-172.0-133.0 128.2 27.2 -15.7 65.6 94 109 A K E -Bd 8 266A 17 -86,-2.1 -86,-2.4 -2,-0.4 2,-0.8 -0.975 24.9-129.3-124.3 132.9 27.6 -13.9 68.9 95 110 A L E +Bd 7 267A 0 171,-2.5 173,-1.8 -2,-0.4 -88,-0.2 -0.727 32.4 172.5 -81.7 110.0 30.7 -12.0 70.1 96 111 A I E - 0 0 53 -90,-2.0 2,-0.3 -2,-0.8 175,-0.3 0.763 53.7 -8.8 -91.8 -31.1 31.4 -13.4 73.5 97 112 A D E -B 6 0A 27 -91,-1.5 -91,-2.5 174,-0.1 2,-0.4 -0.999 46.2-152.4-164.8 163.8 34.7 -11.9 74.6 98 113 A L E -B 5 0A 0 -2,-0.3 2,-0.6 -93,-0.2 -93,-0.2 -0.995 5.6-159.9-144.1 134.5 37.7 -9.8 73.7 99 114 A H E -B 4 0A 88 -95,-2.1 -95,-2.3 -2,-0.4 2,-0.2 -0.965 20.4-151.6-118.9 113.0 41.2 -9.9 75.1 100 115 A F - 0 0 14 -2,-0.6 2,-0.1 -97,-0.2 -97,-0.1 -0.477 13.5-116.1 -85.3 153.9 43.1 -6.7 74.4 101 116 A S > - 0 0 16 -2,-0.2 4,-2.6 1,-0.1 5,-0.2 -0.440 32.6-107.3 -81.4 160.4 46.9 -6.2 74.0 102 117 A E H > S+ 0 0 122 1,-0.2 4,-1.1 2,-0.2 -1,-0.1 0.857 121.2 53.8 -56.9 -34.8 48.8 -4.1 76.5 103 118 A A H > S+ 0 0 11 2,-0.2 4,-0.5 1,-0.2 -1,-0.2 0.905 108.3 46.5 -67.2 -44.8 49.1 -1.5 73.7 104 119 A F H >4 S+ 0 0 0 1,-0.2 3,-2.0 2,-0.2 4,-0.3 0.932 109.6 54.8 -64.9 -43.2 45.4 -1.3 73.0 105 120 A K H >< S+ 0 0 33 -4,-2.6 3,-1.3 1,-0.3 -1,-0.2 0.806 98.8 63.5 -59.7 -27.6 44.6 -1.1 76.7 106 121 A R H 3< S+ 0 0 195 -4,-1.1 -1,-0.3 1,-0.3 -2,-0.2 0.734 100.9 51.8 -68.7 -20.3 47.0 1.9 76.8 107 122 A A T << S+ 0 0 27 -3,-2.0 -1,-0.3 -4,-0.5 -2,-0.2 0.401 97.8 80.4 -94.6 0.2 44.6 3.7 74.5 108 123 A L < - 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