==== 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 DEHYDROGENASE 20-JUL-04 1VLC . COMPND 2 MOLECULE: 3-ISOPROPYLMALATE DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMOTOGA MARITIMA; . AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) . 362 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15947.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 264 72.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 35 9.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 22 6.1 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 . 1 0.3 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 . 1 0.3 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 . 20 5.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 39 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 127 35.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 2.8 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 2 0 0 2 0 1 1 1 0 0 1 2 2 0 0 0 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 1 2 1 2 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 2 1 0 0 1 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 . 1 0 0 0 0 0 0 0 1 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 -7 A K 0 0 121 0, 0.0 2,-0.5 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 162.4 9.3 71.0 30.4 2 -6 A I - 0 0 133 1,-0.0 2,-0.8 0, 0.0 310,-0.0 -0.760 360.0-145.9 -88.9 126.9 11.3 67.8 30.8 3 -5 A H - 0 0 94 -2,-0.5 2,-0.2 309,-0.1 308,-0.1 -0.863 18.0-166.5 -95.1 109.5 13.7 67.2 28.0 4 -4 A H - 0 0 117 -2,-0.8 2,-0.3 1,-0.1 0, 0.0 -0.550 39.6 -82.0 -81.9 159.9 14.0 63.4 27.5 5 -3 A H + 0 0 164 -2,-0.2 2,-0.4 2,-0.0 -1,-0.1 -0.566 57.8 176.6 -64.1 122.7 16.7 61.9 25.4 6 -2 A H - 0 0 97 -2,-0.3 3,-0.1 305,-0.2 34,-0.0 -0.981 23.0-167.5-126.8 141.1 15.5 62.1 21.8 7 -1 A H S S+ 0 0 123 -2,-0.4 34,-3.1 1,-0.2 2,-0.5 0.521 72.5 58.8-110.5 -2.5 17.5 61.1 18.8 8 0 A H E +a 41 0A 97 32,-0.2 2,-0.3 34,-0.1 34,-0.2 -0.982 59.8 169.8-130.6 119.9 15.4 62.7 16.0 9 1 A M E -a 42 0A 5 32,-2.6 34,-3.2 -2,-0.5 2,-0.5 -0.960 22.0-144.6-126.5 144.7 14.7 66.4 15.8 10 2 A K E -a 43 0A 66 -2,-0.3 63,-2.6 32,-0.2 64,-0.9 -0.970 15.7-172.4-113.8 127.2 13.2 68.5 13.0 11 3 A I E -ab 44 74A 2 32,-2.6 34,-2.9 -2,-0.5 2,-0.6 -0.968 18.8-144.7-120.3 129.2 14.4 72.1 12.3 12 4 A A E -ab 45 75A 0 62,-2.4 64,-2.9 -2,-0.4 2,-0.6 -0.852 21.9-162.2 -86.3 115.9 12.9 74.6 9.9 13 5 A V E -ab 46 76A 0 32,-2.7 34,-2.6 -2,-0.6 64,-0.2 -0.946 13.3-179.2-107.0 120.2 15.8 76.5 8.5 14 6 A L E - b 0 77A 0 62,-3.2 64,-2.1 -2,-0.6 34,-0.1 -0.854 3.2-174.7-120.1 91.4 14.9 79.8 6.8 15 7 A P E - 0 0 24 0, 0.0 64,-1.0 0, 0.0 9,-0.2 0.743 22.1-168.8 -64.4 -29.3 18.3 81.2 5.6 16 8 A G E - b 0 79A 5 31,-0.4 64,-0.2 62,-0.2 2,-0.2 -0.476 26.3 -44.1 81.7-140.8 16.8 84.5 4.4 17 9 A D S > S- 0 0 9 62,-2.5 3,-2.2 -2,-0.2 62,-0.3 -0.762 95.0 -1.1-128.6 159.5 18.5 87.2 2.3 18 10 A G T 3> S+ 0 0 38 1,-0.3 4,-0.5 -2,-0.2 272,-0.2 -0.320 134.4 0.6 64.6-120.4 21.8 89.0 2.0 19 11 A I H 3> S+ 0 0 21 1,-0.2 4,-2.2 2,-0.1 5,-0.3 0.695 114.7 88.3 -74.4 -14.8 24.2 87.7 4.7 20 12 A G H <> S+ 0 0 0 -3,-2.2 4,-2.5 1,-0.2 5,-0.3 0.934 90.1 43.4 -47.1 -61.6 21.6 85.3 6.1 21 13 A P H > S+ 0 0 44 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.837 111.4 54.9 -55.7 -40.0 22.5 82.5 3.8 22 14 A E H X S+ 0 0 22 -4,-0.5 4,-1.3 1,-0.2 -2,-0.2 0.964 115.8 36.4 -58.5 -53.1 26.3 83.0 4.3 23 15 A V H X S+ 0 0 4 -4,-2.2 4,-2.0 1,-0.2 -1,-0.2 0.795 113.5 56.2 -74.0 -32.6 26.2 82.8 8.2 24 16 A V H X S+ 0 0 3 -4,-2.5 4,-2.4 -5,-0.3 -1,-0.2 0.896 102.6 58.5 -67.6 -40.3 23.5 80.1 8.3 25 17 A R H X S+ 0 0 145 -4,-2.0 4,-1.3 -5,-0.3 -2,-0.2 0.934 108.9 44.0 -47.4 -52.7 25.8 77.9 6.1 26 18 A E H X S+ 0 0 9 -4,-1.3 4,-2.0 1,-0.2 3,-0.3 0.915 109.9 54.7 -62.1 -39.3 28.5 78.1 8.8 27 19 A A H X S+ 0 0 0 -4,-2.0 4,-2.2 1,-0.2 -1,-0.2 0.933 108.1 51.4 -61.2 -38.0 26.1 77.5 11.6 28 20 A L H X S+ 0 0 35 -4,-2.4 4,-1.3 1,-0.3 -1,-0.2 0.783 103.5 56.6 -77.2 -23.4 25.0 74.4 9.8 29 21 A K H X S+ 0 0 77 -4,-1.3 4,-1.1 -3,-0.3 -1,-0.3 0.878 108.0 48.4 -67.7 -38.8 28.6 73.2 9.4 30 22 A V H >X S+ 0 0 0 -4,-2.0 4,-1.9 1,-0.2 3,-0.5 0.918 107.7 55.4 -65.5 -39.1 28.8 73.4 13.2 31 23 A L H 3X S+ 0 0 2 -4,-2.2 4,-2.8 1,-0.2 -1,-0.2 0.831 101.9 58.3 -60.9 -32.6 25.5 71.5 13.4 32 24 A E H 3X S+ 0 0 62 -4,-1.3 4,-2.3 2,-0.2 -1,-0.2 0.838 104.4 49.9 -63.5 -35.8 27.2 68.8 11.3 33 25 A V H - 0 0 0 -2,-0.5 3,-0.9 12,-0.1 4,-0.3 -0.958 47.3 -2.3-137.7 155.8 11.2 83.7 3.7 50 42 A G T 3> S- 0 0 0 10,-2.2 4,-2.3 -2,-0.3 3,-0.3 -0.349 127.0 -4.5 69.3-143.5 11.7 87.5 3.0 51 43 A G H 3> S+ 0 0 0 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.855 134.9 57.0 -51.5 -39.4 13.2 88.5 -0.4 52 44 A D H <> S+ 0 0 43 -3,-0.9 4,-1.4 1,-0.2 -1,-0.2 0.918 110.4 43.5 -59.4 -46.0 13.9 84.9 -1.2 53 45 A A H >>S+ 0 0 0 -3,-0.3 4,-3.2 -4,-0.3 5,-1.1 0.867 109.8 55.9 -72.5 -35.9 10.1 84.1 -0.8 54 46 A I H X5S+ 0 0 39 -4,-2.3 4,-1.6 4,-0.2 -2,-0.2 0.977 110.3 47.1 -59.2 -46.6 9.0 87.2 -2.7 55 47 A D H <5S+ 0 0 84 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.859 122.8 33.4 -60.5 -36.8 11.1 86.1 -5.7 56 48 A R H <5S+ 0 0 166 -4,-1.4 -1,-0.2 -5,-0.2 -2,-0.2 0.764 137.0 14.8 -94.9 -29.2 9.9 82.6 -5.6 57 49 A F H <5S- 0 0 78 -4,-3.2 -3,-0.2 2,-0.3 -2,-0.2 0.607 96.0-112.1-124.8 -19.7 6.3 82.9 -4.5 58 50 A G S <> - 0 0 0 0, 0.0 4,-2.0 0, 0.0 3,-0.7 -0.336 37.7-107.4 -73.3 160.7 4.1 82.1 1.8 63 55 A E H 3> S+ 0 0 123 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.839 118.3 59.3 -50.1 -41.0 1.7 79.3 2.9 64 56 A E H 3> S+ 0 0 107 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.888 107.6 45.9 -55.7 -41.8 4.4 76.7 2.2 65 57 A T H <> S+ 0 0 1 -3,-0.7 4,-2.5 1,-0.2 -2,-0.2 0.926 109.1 52.9 -73.7 -43.9 6.8 78.4 4.7 66 58 A K H X S+ 0 0 42 -4,-2.0 4,-2.6 2,-0.2 -1,-0.2 0.920 108.9 51.8 -52.5 -46.6 4.2 78.7 7.4 67 59 A K H X S+ 0 0 72 -4,-2.2 4,-1.3 1,-0.2 -2,-0.2 0.902 109.5 48.7 -60.1 -48.2 3.5 75.0 7.0 68 60 A I H X S+ 0 0 41 -4,-1.9 4,-0.8 2,-0.2 -1,-0.2 0.887 112.2 50.2 -54.0 -43.7 7.2 74.0 7.4 69 61 A C H >< S+ 0 0 0 -4,-2.5 3,-0.6 1,-0.2 -2,-0.2 0.914 111.6 46.6 -66.0 -42.7 7.5 76.3 10.4 70 62 A L H 3< S+ 0 0 94 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.681 112.6 50.3 -76.0 -16.3 4.4 74.8 12.1 71 63 A E H 3< S+ 0 0 59 -4,-1.3 -1,-0.2 -5,-0.2 -2,-0.2 0.548 97.8 83.1 -95.9 -8.3 5.6 71.2 11.4 72 64 A A S << S- 0 0 2 -4,-0.8 -61,-0.2 -3,-0.6 3,-0.1 -0.460 76.1-131.1 -92.2 167.0 9.1 71.6 12.8 73 65 A D S S+ 0 0 74 -63,-2.6 203,-0.6 1,-0.2 2,-0.3 0.714 90.5 5.4 -84.5 -29.6 10.4 71.4 16.4 74 66 A A E -bc 11 276A 0 -64,-0.9 -62,-2.4 201,-0.2 2,-0.5 -0.974 69.4-129.5-153.0 154.2 12.3 74.7 16.2 75 67 A I E -bc 12 277A 0 201,-2.6 203,-3.0 -2,-0.3 2,-0.5 -0.974 14.9-166.5-117.9 124.3 12.8 77.5 13.7 76 68 A F E -bc 13 278A 1 -64,-2.9 -62,-3.2 -2,-0.5 2,-0.4 -0.952 14.4-174.0-116.3 117.5 16.3 78.7 12.8 77 69 A L E -b 14 0A 1 201,-2.8 3,-0.1 -2,-0.5 -61,-0.0 -0.910 14.7-165.3-123.7 137.5 16.3 82.0 10.9 78 70 A G E - 0 0 3 -64,-2.1 2,-0.3 -2,-0.4 -62,-0.2 0.584 51.5 -59.3 -88.5-121.3 19.1 83.9 9.2 79 71 A S E -b 16 0A 9 -64,-1.0 -62,-2.5 -62,-0.3 2,-0.3 -0.944 47.8-155.4-128.4 150.2 18.6 87.6 8.2 80 72 A V + 0 0 7 -2,-0.3 204,-0.3 -64,-0.2 -30,-0.1 -0.929 44.0 51.5-127.7 154.0 15.9 89.1 5.8 81 73 A G + 0 0 4 -2,-0.3 204,-0.2 202,-0.1 -64,-0.1 -0.127 40.6 171.7 108.2 160.1 15.7 92.2 3.7 82 74 A G >> - 0 0 14 202,-0.1 3,-1.2 1,-0.1 4,-0.7 -0.917 50.0 -85.0 171.5 163.9 17.8 94.0 1.1 83 75 A P G >4 S+ 0 0 99 0, 0.0 3,-0.7 0, 0.0 -1,-0.1 0.825 114.7 71.7 -62.1 -32.3 17.8 96.9 -1.4 84 76 A K G 34 S+ 0 0 145 1,-0.2 0, 0.0 -3,-0.1 0, 0.0 0.885 108.3 34.5 -46.5 -39.0 16.2 94.8 -4.1 85 77 A W G X4 S+ 0 0 40 -3,-1.2 3,-1.5 2,-0.1 -1,-0.2 0.492 89.1 106.7-105.0 -6.9 12.8 94.8 -2.1 86 78 A D T << S+ 0 0 68 -4,-0.7 -5,-0.0 -3,-0.7 0, 0.0 -0.468 71.7 48.9 -66.2 145.1 12.9 98.3 -0.6 87 79 A D T 3 S+ 0 0 82 1,-0.8 -1,-0.2 2,-0.3 -2,-0.1 0.251 80.9 112.8 96.0 -17.0 10.3 100.4 -2.5 88 80 A L S < S- 0 0 34 -3,-1.5 -1,-0.8 1,-0.2 5,-0.1 -0.572 84.4 -99.6 -65.6 154.6 7.7 97.8 -2.1 89 81 A P - 0 0 91 0, 0.0 -2,-0.3 0, 0.0 -1,-0.2 0.685 44.1 -87.0 -48.8-136.8 5.1 99.3 0.3 90 82 A P S > S+ 0 0 39 0, 0.0 3,-2.1 0, 0.0 7,-0.5 0.767 120.5 48.1-101.6 -64.1 5.2 98.4 4.0 91 83 A E T 3 S+ 0 0 110 1,-0.3 -3,-0.0 5,-0.1 0, 0.0 0.594 114.3 49.0 -52.7 -20.8 3.1 95.2 4.3 92 84 A K T 3 S+ 0 0 59 -33,-0.1 -1,-0.3 4,-0.1 -4,-0.0 0.474 86.8 101.8-103.5 -7.9 4.9 93.6 1.3 93 85 A R S <>>S- 0 0 29 -3,-2.1 4,-2.7 1,-0.1 5,-0.6 -0.457 79.5-113.8 -77.0 155.1 8.5 94.1 2.3 94 86 A P H >>S+ 0 0 0 0, 0.0 5,-2.0 0, 0.0 4,-1.5 0.901 111.5 50.6 -50.0 -53.6 10.7 91.3 3.8 95 87 A E H 4>S+ 0 0 79 3,-0.2 5,-2.0 2,-0.2 6,-0.1 0.850 125.4 24.8 -62.3 -31.8 11.2 92.8 7.2 96 88 A I H 4>S+ 0 0 83 -6,-0.3 5,-1.2 -3,-0.3 -1,-0.1 0.901 129.9 37.1 -97.2 -53.4 7.5 93.5 7.8 97 89 A G H <5S+ 0 0 13 -4,-2.7 -2,-0.2 -7,-0.5 -36,-0.1 0.705 133.3 28.4 -76.9 -19.1 5.6 91.1 5.7 98 90 A G T XS+ 0 0 77 -4,-2.5 5,-0.8 1,-0.2 3,-0.3 0.919 111.2 48.9 -59.0 -41.7 7.0 86.5 14.8 104 96 A K H ><5S+ 0 0 139 -4,-2.3 3,-1.6 1,-0.2 -1,-0.2 0.901 107.1 54.1 -62.8 -43.3 3.4 87.3 15.1 105 97 A M H 3<5S+ 0 0 47 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.792 102.1 60.5 -64.6 -27.5 2.2 84.0 13.9 106 98 A L T 3<5S- 0 0 0 -4,-1.7 168,-2.5 -3,-0.3 169,-0.3 0.473 97.4-135.7 -78.9 -3.9 4.3 82.2 16.5 107 99 A N T < 5 - 0 0 102 -3,-1.6 2,-0.2 -4,-0.2 -3,-0.1 0.933 31.9-165.6 47.3 59.4 2.6 83.8 19.5 108 100 A L < + 0 0 15 -5,-0.8 165,-0.3 165,-0.2 -1,-0.1 -0.457 23.5 177.8 -77.5 144.4 5.9 84.5 21.2 109 101 A Y + 0 0 40 163,-2.8 35,-2.1 1,-0.3 36,-0.6 0.525 62.0 39.6-121.2 -14.1 6.0 85.4 24.9 110 102 A A E -DE 143 272A 0 162,-1.2 162,-2.1 33,-0.3 2,-0.4 -0.997 52.8-160.7-143.3 135.2 9.7 85.7 25.8 111 103 A N E -DE 142 271A 7 31,-2.1 31,-2.7 -2,-0.4 2,-0.5 -0.969 13.7-162.5-111.0 131.8 12.8 87.1 24.1 112 104 A I E +DE 141 270A 2 158,-3.1 158,-1.6 -2,-0.4 29,-0.2 -0.971 10.6 177.5-117.9 119.8 16.1 85.8 25.6 113 105 A R E -D 140 0A 21 27,-2.4 27,-1.9 -2,-0.5 2,-0.2 -0.848 11.5-159.8-130.7 94.4 19.2 87.9 24.8 114 106 A P E -D 139 0A 37 0, 0.0 2,-0.4 0, 0.0 25,-0.2 -0.516 5.1-165.0 -72.5 142.9 22.5 86.8 26.3 115 107 A I E +D 138 0A 2 23,-2.8 23,-2.7 -2,-0.2 2,-0.4 -0.989 12.2 169.7-134.9 117.6 25.4 89.3 26.5 116 108 A K E -D 137 0A 45 -2,-0.4 2,-0.7 21,-0.2 21,-0.2 -0.993 23.6-152.6-125.6 135.9 29.0 88.3 27.2 117 109 A V - 0 0 14 19,-1.8 19,-0.4 -2,-0.4 2,-0.2 -0.951 26.2-139.2-100.3 113.0 32.1 90.5 26.9 118 110 A Y > - 0 0 18 -2,-0.7 3,-1.4 1,-0.1 4,-0.1 -0.585 13.0-125.5 -72.1 142.1 34.9 88.1 26.1 119 111 A R G > S+ 0 0 148 1,-0.3 3,-1.2 -2,-0.2 4,-0.2 0.894 109.3 52.4 -53.0 -41.8 38.1 88.9 28.0 120 112 A S G 3 S+ 0 0 35 1,-0.3 -1,-0.3 2,-0.1 3,-0.2 0.587 110.2 46.3 -76.6 -11.2 40.0 89.0 24.7 121 113 A L G X> S+ 0 0 4 -3,-1.4 3,-1.9 1,-0.1 4,-0.6 0.114 72.9 113.6-111.8 20.8 37.7 91.5 23.0 122 114 A V G X4 S+ 0 0 21 -3,-1.2 3,-1.0 1,-0.3 -1,-0.1 0.816 71.9 63.9 -60.3 -32.7 37.4 93.9 25.9 123 115 A H G 34 S+ 0 0 122 1,-0.2 -1,-0.3 -4,-0.2 -2,-0.1 0.658 98.4 55.5 -65.2 -17.6 39.3 96.5 23.7 124 116 A V G <4 S+ 0 0 34 -3,-1.9 -1,-0.2 137,-0.1 -2,-0.2 0.635 89.2 96.1 -85.5 -21.1 36.3 96.3 21.3 125 117 A S S << S- 0 0 14 -3,-1.0 135,-0.1 -4,-0.6 4,-0.1 -0.395 76.4-134.7 -67.6 148.0 33.8 97.2 24.0 126 118 A P S S+ 0 0 89 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.665 84.2 85.4 -71.3 -16.4 32.8 100.9 24.4 127 119 A L S S- 0 0 25 133,-0.4 -2,-0.1 -5,-0.1 108,-0.0 -0.635 90.9-103.0 -90.2 143.8 33.2 100.6 28.3 128 120 A K >> - 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