==== 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 HYDROLASE 15-OCT-04 1XRT . COMPND 2 MOLECULE: DIHYDROOROTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: AQUIFEX AEOLICUS; . AUTHOR P.D.MARTIN,C.PURCAREA,P.ZHANG,A.VAISHNAV,S.SADECKI,H.I.GUY-E . 738 8 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 30596.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 520 70.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 77 10.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 86 11.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.3 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 . 4 0.5 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 0.1 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 . 57 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 62 8.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 184 24.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 18 2.4 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 4 3 0 5 0 2 0 4 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 6 4 3 5 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 0 PARALLEL BRIDGES PER LADDER . 4 0 0 8 2 0 0 2 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 . 2 0 2 4 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 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 M 0 0 172 0, 0.0 42,-0.2 0, 0.0 41,-0.1 0.000 360.0 360.0 360.0 105.5 30.7 9.4 32.1 2 2 A L + 0 0 105 40,-1.7 26,-0.8 1,-0.1 2,-0.3 0.721 360.0 30.9 -86.0 -23.3 32.5 8.5 35.3 3 3 A K E -Ab 27 43A 36 39,-1.5 41,-2.6 24,-0.1 2,-0.4 -0.881 58.6-147.6-138.9 156.8 35.3 6.6 33.6 4 4 A L E -Ab 26 44A 11 22,-2.2 22,-2.8 -2,-0.3 2,-0.5 -1.000 8.4-163.0-124.1 136.3 37.4 6.1 30.5 5 5 A I E -Ab 25 45A 0 39,-3.2 41,-2.9 -2,-0.4 2,-0.9 -0.970 5.5-159.7-115.2 115.0 38.8 2.9 29.2 6 6 A V E -Ab 24 46A 2 18,-2.7 18,-2.5 -2,-0.5 2,-0.3 -0.886 29.7-166.7 -88.3 106.8 41.6 3.2 26.7 7 7 A K E + b 0 47A 27 39,-3.0 41,-2.8 -2,-0.9 42,-0.2 -0.737 45.4 5.8-105.5 144.7 41.3 -0.2 25.0 8 8 A N S S+ 0 0 86 -2,-0.3 42,-0.6 1,-0.2 43,-0.2 0.493 86.2 132.2 76.7 4.1 43.4 -2.4 22.7 9 9 A G - 0 0 2 13,-0.4 13,-0.8 40,-0.2 2,-0.8 -0.254 64.9-111.3 -83.7 171.8 46.6 -0.2 22.6 10 10 A Y E -Ef 21 52B 74 41,-2.6 43,-2.6 38,-0.3 2,-0.4 -0.917 40.5-152.7-101.0 105.3 50.3 -1.0 23.1 11 11 A V E -Ef 20 53B 1 9,-2.6 9,-1.9 -2,-0.8 2,-0.4 -0.658 15.8-176.1 -85.1 136.4 51.0 0.7 26.3 12 12 A I E +E 19 0B 2 41,-2.7 7,-0.2 -2,-0.4 -2,-0.0 -0.966 12.4 163.8-135.1 116.7 54.5 2.0 27.0 13 13 A D E > > -E 18 0B 0 5,-2.8 5,-2.2 -2,-0.4 3,-1.7 -0.810 9.4-177.9-131.1 88.2 55.4 3.5 30.4 14 14 A P G > 5S+ 0 0 15 0, 0.0 3,-1.7 0, 0.0 -1,-0.1 0.812 77.8 68.7 -58.3 -32.9 59.2 3.6 30.8 15 15 A S G 3 5S+ 0 0 33 300,-0.4 301,-0.1 1,-0.3 300,-0.0 0.728 112.7 32.0 -60.9 -24.3 59.1 5.0 34.2 16 16 A Q G < 5S- 0 0 71 -3,-1.7 -1,-0.3 2,-0.2 3,-0.1 0.273 108.3-119.2-111.2 10.4 57.7 1.7 35.4 17 17 A N T < 5 + 0 0 123 -3,-1.7 2,-0.5 -4,-0.3 -2,-0.1 0.883 68.1 148.7 46.9 39.7 59.5 -0.5 32.8 18 18 A L E < +E 13 0B 40 -5,-2.2 -5,-2.8 2,-0.0 2,-0.3 -0.896 13.2 147.3-107.0 129.7 56.0 -1.4 31.7 19 19 A E E +E 12 0B 88 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.963 19.3 85.1-158.8 145.4 55.1 -2.3 28.2 20 20 A G E S-E 11 0B 12 -9,-1.9 -9,-2.6 -2,-0.3 2,-1.2 -0.901 78.6 -45.8 156.0 178.9 52.6 -4.5 26.5 21 21 A E E S+E 10 0B 138 -2,-0.3 2,-0.3 -11,-0.2 -11,-0.2 -0.701 78.8 139.6 -80.4 96.6 49.1 -5.0 25.1 22 22 A F - 0 0 52 -2,-1.2 -13,-0.4 -13,-0.8 2,-0.3 -0.944 48.5-125.2-136.1 154.8 47.1 -3.7 28.0 23 23 A D E - C 0 35A 6 12,-2.6 12,-1.9 -2,-0.3 2,-0.5 -0.720 20.4-142.6 -88.0 153.5 44.0 -1.5 28.7 24 24 A I E -AC 6 34A 0 -18,-2.5 -18,-2.7 -2,-0.3 2,-0.5 -0.976 6.2-157.6-118.9 128.5 44.0 1.6 30.9 25 25 A L E -AC 5 33A 7 8,-2.9 7,-2.8 -2,-0.5 8,-1.7 -0.904 11.3-168.6-102.3 127.3 41.2 2.5 33.2 26 26 A V E +AC 4 31A 4 -22,-2.8 -22,-2.2 -2,-0.5 2,-0.3 -0.960 12.3 164.2-115.7 130.8 40.9 6.2 34.2 27 27 A E E > +AC 3 30A 42 3,-2.0 3,-1.8 -2,-0.4 -24,-0.1 -0.990 65.4 9.6-144.8 145.6 38.7 7.6 36.9 28 28 A N T 3 S- 0 0 137 -26,-0.8 3,-0.1 -2,-0.3 -25,-0.1 0.850 128.6 -63.3 58.2 32.5 38.6 10.9 38.8 29 29 A G T 3 S+ 0 0 21 1,-0.2 294,-2.6 337,-0.1 2,-0.3 0.618 117.2 101.5 68.5 15.0 41.2 12.2 36.3 30 30 A K E < S-CD 27 322A 103 -3,-1.8 -3,-2.0 292,-0.3 2,-0.5 -0.900 84.2 -96.3-128.0 154.9 43.8 9.6 37.5 31 31 A I E +C 26 0A 2 290,-2.4 289,-3.2 287,-0.3 -5,-0.2 -0.606 42.9 172.3 -66.6 118.6 45.2 6.3 36.3 32 32 A K E - 0 0 111 -7,-2.8 2,-0.3 -2,-0.5 -6,-0.2 0.799 57.8 -7.1-100.1 -42.0 43.2 3.6 38.2 33 33 A K E -C 25 0A 101 -8,-1.7 -8,-2.9 285,-0.1 2,-0.4 -0.983 43.6-159.4-158.9 145.3 44.3 0.4 36.6 34 34 A I E +C 24 0A 32 -2,-0.3 2,-0.3 -10,-0.2 -10,-0.2 -0.993 43.1 128.6-125.5 118.2 46.4 -1.1 33.8 35 35 A D E -C 23 0A 70 -12,-1.9 -12,-2.6 -2,-0.4 3,-0.3 -0.985 60.8 -86.4-161.3 159.9 45.4 -4.7 32.9 36 36 A K S S+ 0 0 116 -2,-0.3 -14,-0.1 -14,-0.2 -29,-0.0 -0.472 102.8 5.7 -67.9 144.9 44.5 -6.8 30.0 37 37 A N S S- 0 0 144 1,-0.2 2,-0.5 -2,-0.1 -1,-0.2 0.909 76.2-176.6 53.3 63.3 40.8 -6.8 29.0 38 38 A I + 0 0 8 -3,-0.3 2,-0.3 -32,-0.1 -1,-0.2 -0.861 9.0 168.4 -94.7 128.2 39.1 -4.2 31.2 39 39 A L + 0 0 135 -2,-0.5 -14,-0.0 -14,-0.0 -34,-0.0 -0.944 5.3 157.4-141.6 120.9 35.4 -3.6 31.1 40 40 A V - 0 0 39 -2,-0.3 3,-0.4 -37,-0.0 -35,-0.1 -0.955 39.1-104.8-134.6 152.6 33.4 -1.6 33.6 41 41 A P S S+ 0 0 95 0, 0.0 3,-0.1 0, 0.0 -39,-0.1 -0.281 95.4 34.7 -73.3 164.1 30.1 0.2 33.4 42 42 A E S S+ 0 0 124 1,-0.2 -40,-1.7 -40,-0.1 -39,-1.5 0.803 92.5 130.6 63.8 33.1 29.5 4.0 33.0 43 43 A A E -b 3 0A 26 -3,-0.4 2,-0.4 -41,-0.2 -39,-0.2 -0.896 57.9-134.7-118.6 146.8 32.7 4.4 30.9 44 44 A E E -b 4 0A 90 -41,-2.6 -39,-3.2 -2,-0.4 2,-0.5 -0.772 28.6-146.8 -82.1 141.7 33.7 6.0 27.6 45 45 A I E -b 5 0A 85 -2,-0.4 2,-0.6 -41,-0.2 -39,-0.2 -0.959 9.9-163.3-115.3 125.2 35.8 3.6 25.6 46 46 A I E -b 6 0A 5 -41,-2.9 -39,-3.0 -2,-0.5 2,-1.0 -0.951 18.3-139.7-102.2 122.1 38.6 4.8 23.3 47 47 A D E +b 7 0A 86 -2,-0.6 -39,-0.2 -41,-0.2 -41,-0.1 -0.764 27.5 172.0 -84.0 98.9 39.7 2.2 20.9 48 48 A A > + 0 0 0 -41,-2.8 3,-2.5 -2,-1.0 -38,-0.3 0.041 19.8 150.6 -94.2 19.1 43.5 2.4 20.7 49 49 A K T 3 S+ 0 0 154 1,-0.3 -40,-0.2 -42,-0.2 3,-0.1 -0.360 75.0 11.2 -56.3 130.0 43.9 -0.7 18.6 50 50 A G T 3 S+ 0 0 66 -42,-0.6 2,-0.3 1,-0.3 -1,-0.3 0.476 111.7 108.2 77.4 5.9 47.1 -0.3 16.5 51 51 A L S < S- 0 0 18 -3,-2.5 -41,-2.6 -43,-0.2 2,-0.5 -0.766 70.7-120.1-114.3 159.6 48.1 2.8 18.5 52 52 A I E -fG 10 328B 17 276,-3.0 276,-2.3 -2,-0.3 2,-0.5 -0.830 24.8-159.9 -93.4 129.4 50.8 3.5 21.0 53 53 A V E +fG 11 327B 1 -43,-2.6 -41,-2.7 -2,-0.5 274,-0.2 -0.960 28.3 142.5-115.3 121.7 49.5 4.6 24.4 54 54 A C E - G 0 326B 0 272,-2.6 272,-2.6 -2,-0.5 -41,-0.2 -0.886 53.3 -62.4-150.1 171.3 52.0 6.4 26.7 55 55 A P E - G 0 325B 0 0, 0.0 270,-0.3 0, 0.0 262,-0.1 -0.343 67.8 -89.5 -58.7 152.8 52.3 9.3 29.2 56 56 A G - 0 0 2 268,-2.1 259,-0.3 260,-0.3 31,-0.2 -0.294 50.2-105.0 -60.1 142.6 51.5 12.7 27.8 57 57 A F E -j 87 0C 0 29,-2.2 31,-2.2 -3,-0.1 32,-1.4 -0.299 27.1-151.2 -74.7 152.9 54.5 14.4 26.4 58 58 A I E -j 89 0C 0 244,-2.4 2,-0.6 29,-0.2 32,-0.2 -0.997 4.6-164.1-129.8 119.1 56.3 17.3 28.2 59 59 A D E -j 90 0C 1 30,-2.1 32,-2.4 -2,-0.4 3,-0.2 -0.950 2.6-172.0-107.5 115.8 58.1 20.1 26.3 60 60 A I E S+ 0 0 0 -2,-0.6 2,-0.2 202,-0.3 203,-0.1 0.219 71.9 54.6 -96.0 18.2 60.4 22.0 28.5 61 61 A H E + 0 0 0 32,-0.0 204,-1.5 2,-0.0 205,-1.1 -0.601 63.6 142.5-153.7 85.8 61.3 24.7 26.0 62 62 A V E -jk 92 266C 0 29,-2.2 31,-2.3 203,-0.2 2,-0.6 -0.989 35.9-151.2-129.8 137.3 58.5 26.7 24.3 63 63 A H + 0 0 1 203,-2.3 29,-0.1 -2,-0.4 -2,-0.0 -0.941 16.5 176.4-101.8 103.5 58.2 30.4 23.3 64 64 A L - 0 0 4 -2,-0.6 14,-0.2 29,-0.3 9,-0.1 0.469 33.5-137.4 -87.8 -11.3 54.5 31.3 23.5 65 65 A R > + 0 0 7 1,-0.1 4,-2.5 28,-0.1 8,-0.2 0.678 50.0 155.6 67.2 25.0 55.1 35.0 22.6 66 66 A D T 4 + 0 0 4 2,-0.2 2,-0.1 3,-0.1 -2,-0.1 -0.964 49.0 31.5-145.4 114.8 52.6 36.0 25.3 67 67 A P T 4 S+ 0 0 20 0, 0.0 30,-2.5 0, 0.0 -1,-0.1 0.371 132.7 10.0 -77.9 164.3 52.6 38.6 26.6 68 68 A G T 4 S+ 0 0 43 28,-0.2 -2,-0.2 -2,-0.1 3,-0.1 0.008 122.4 46.0 106.6 -23.0 53.9 41.0 24.1 69 69 A Q >X + 0 0 20 -4,-2.5 3,-2.6 4,-0.2 4,-0.7 -0.165 60.5 147.8-139.0 44.6 54.1 39.4 20.6 70 70 A T T 34 + 0 0 58 1,-0.3 -4,-0.1 2,-0.2 -1,-0.0 0.519 62.8 70.6 -67.8 -9.9 50.7 37.7 20.5 71 71 A Y T 34 S+ 0 0 139 1,-0.2 -1,-0.3 -6,-0.1 3,-0.1 0.700 101.5 46.5 -72.7 -22.4 50.5 38.2 16.7 72 72 A K T <4 S- 0 0 13 -3,-2.6 272,-0.3 1,-0.4 2,-0.2 0.757 136.9 -36.0 -86.8 -32.5 53.2 35.5 16.3 73 73 A E < - 0 0 0 -4,-0.7 -1,-0.4 -8,-0.2 2,-0.3 -0.865 58.4-157.5-179.5 154.0 51.6 33.0 18.8 74 74 A D > - 0 0 33 -2,-0.2 4,-2.8 -3,-0.1 5,-0.3 -0.894 41.6 -91.3-138.2 177.6 49.6 33.2 22.0 75 75 A I H > S+ 0 0 1 -2,-0.3 4,-2.2 1,-0.2 5,-0.2 0.919 125.3 48.0 -55.2 -42.7 48.9 30.9 24.9 76 76 A E H > S+ 0 0 76 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.959 114.7 43.2 -64.4 -50.6 45.8 29.6 23.2 77 77 A S H > S+ 0 0 10 1,-0.2 4,-2.2 2,-0.2 -2,-0.2 0.904 116.0 47.9 -67.3 -38.1 47.4 28.9 19.8 78 78 A G H X S+ 0 0 0 -4,-2.8 4,-2.3 2,-0.2 -1,-0.2 0.899 111.2 51.3 -65.7 -39.2 50.6 27.4 21.2 79 79 A S H X S+ 0 0 0 -4,-2.2 4,-2.4 -5,-0.3 5,-0.2 0.853 108.5 52.0 -63.1 -36.4 48.5 25.2 23.5 80 80 A R H X S+ 0 0 119 -4,-2.0 4,-1.9 2,-0.2 -2,-0.2 0.910 111.8 45.7 -67.0 -43.1 46.5 24.1 20.5 81 81 A C H X S+ 0 0 1 -4,-2.2 4,-1.3 261,-0.2 -2,-0.2 0.879 112.3 54.4 -62.4 -42.7 49.8 23.1 18.7 82 82 A A H <>S+ 0 0 0 -4,-2.3 5,-2.9 2,-0.2 3,-0.5 0.948 110.9 41.4 -58.5 -51.6 51.0 21.4 21.9 83 83 A V H ><5S+ 0 0 3 -4,-2.4 3,-1.8 1,-0.3 -2,-0.2 0.905 111.9 56.3 -71.3 -34.1 48.0 19.1 22.3 84 84 A A H 3<5S+ 0 0 8 -4,-1.9 275,-0.5 1,-0.3 -1,-0.3 0.802 109.4 48.6 -63.0 -25.2 47.9 18.4 18.6 85 85 A G T 3<5S- 0 0 2 -4,-1.3 -1,-0.3 -3,-0.5 -2,-0.2 0.275 126.0-100.2 -99.0 10.9 51.5 17.3 19.0 86 86 A G T < 5S+ 0 0 0 -3,-1.8 -29,-2.2 1,-0.3 2,-0.5 0.485 75.6 140.3 88.5 3.1 50.8 15.0 22.0 87 87 A F E < +j 57 0C 1 -5,-2.9 -1,-0.3 -6,-0.2 -29,-0.2 -0.719 23.3 171.6 -87.9 123.4 52.0 17.5 24.7 88 88 A T E S+ 0 0 2 -31,-2.2 32,-2.9 -2,-0.5 2,-0.3 0.543 76.5 36.0 -98.2 -13.0 50.0 17.6 27.9 89 89 A T E +jl 58 120C 0 -32,-1.4 -30,-2.1 30,-0.2 2,-0.3 -0.996 65.8 177.7-144.4 126.7 52.6 19.9 29.7 90 90 A I E -jl 59 121C 0 30,-2.4 32,-3.2 -2,-0.3 2,-0.5 -0.978 20.1-143.0-130.7 149.6 54.7 22.7 28.2 91 91 A V E - 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