==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 19-OCT-04 1XSR . COMPND 2 MOLECULE: UREIDOGLYCOLATE HYDROLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SHIGELLA FLEXNERI; . AUTHOR A.P.KUZIN,S.M.VOROBIEV,W.EDSTROM,W.YONG,T.ACTON,L.-C.MA, . 316 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15222.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 187 59.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 20 6.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 103 32.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.6 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 . 30 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 16 5.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 6 1.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.6 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 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 0 RESIDUES PER ALPHA HELIX . 2 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 PARALLEL BRIDGES PER LADDER . 5 2 4 7 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 ANTIPARALLEL BRIDGES PER LADDER . 1 0 0 0 1 3 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 X 0 0 167 0, 0.0 154,-2.8 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 112.5 22.7 -9.4 32.9 2 2 A K E -a 155 0A 127 152,-0.2 2,-0.4 154,-0.1 154,-0.2 -0.563 360.0-164.6 -82.0 143.3 20.4 -11.3 30.5 3 3 A L E -a 156 0A 21 152,-2.2 154,-2.2 -2,-0.2 2,-0.1 -0.930 15.1-138.1-131.8 106.3 18.3 -9.5 27.9 4 4 A Q E -a 157 0A 102 -2,-0.4 2,-0.6 152,-0.2 103,-0.6 -0.353 14.8-136.0 -62.7 136.9 15.5 -11.3 26.2 5 5 A V E -b 107 0B 14 152,-2.7 154,-0.4 101,-0.1 103,-0.2 -0.874 22.1-163.6-101.2 118.9 15.1 -10.7 22.5 6 6 A L E -b 108 0B 76 101,-2.1 103,-1.9 -2,-0.6 2,-0.0 -0.595 30.3 -89.4 -97.5 160.4 11.6 -10.1 21.4 7 7 A P E -b 109 0B 102 0, 0.0 2,-0.3 0, 0.0 103,-0.2 -0.369 49.2-108.0 -65.6 145.9 10.1 -10.3 17.8 8 8 A L + 0 0 10 101,-1.8 2,-0.3 -3,-0.1 103,-0.1 -0.608 49.0 159.2 -81.1 136.8 10.3 -7.0 16.0 9 9 A S > - 0 0 45 -2,-0.3 4,-1.3 1,-0.1 5,-0.1 -0.962 49.4-117.3-149.8 156.9 7.0 -5.1 15.4 10 10 A Q H > S+ 0 0 56 -2,-0.3 4,-0.9 2,-0.2 7,-0.2 0.885 111.7 55.5 -67.1 -37.7 6.0 -1.5 14.7 11 11 A E H >4 S+ 0 0 174 1,-0.2 3,-0.9 2,-0.2 4,-0.3 0.968 112.6 38.7 -59.4 -56.4 4.1 -1.2 18.0 12 12 A A H 34 S+ 0 0 50 1,-0.2 3,-0.2 2,-0.1 -1,-0.2 0.698 120.7 46.1 -69.3 -19.9 7.0 -2.2 20.3 13 13 A F H >X S+ 0 0 0 -4,-1.3 4,-2.1 1,-0.2 3,-1.7 0.436 80.5 104.6-101.8 -0.4 9.6 -0.3 18.2 14 14 A S T << S+ 0 0 74 -3,-0.9 -1,-0.2 -4,-0.9 -2,-0.1 0.790 78.8 51.5 -50.7 -36.3 7.5 2.9 17.8 15 15 A A T 34 S+ 0 0 56 -4,-0.3 -1,-0.3 -3,-0.2 -2,-0.1 0.636 115.8 39.8 -79.3 -14.7 9.6 4.8 20.4 16 16 A Y T <4 S- 0 0 13 -3,-1.7 103,-2.8 1,-0.3 2,-0.3 0.660 122.8 -68.9-106.3 -24.8 12.9 4.0 18.7 17 17 A G E < -G 118 0C 0 -4,-2.1 2,-0.3 101,-0.2 -1,-0.3 -0.991 60.5 -48.5 165.5-159.6 12.1 4.2 15.1 18 18 A D E -G 117 0C 17 99,-1.9 99,-2.1 -2,-0.3 2,-0.6 -0.824 35.5-134.7-112.2 148.6 10.3 2.8 12.1 19 19 A V E -G 116 0C 0 -2,-0.3 2,-0.9 97,-0.2 97,-0.2 -0.903 16.8-142.7-104.1 123.6 10.0 -0.8 10.9 20 20 A I E +G 115 0C 0 95,-0.9 95,-3.8 -2,-0.6 2,-0.3 -0.776 52.7 115.6 -88.8 104.0 10.5 -1.1 7.1 21 21 A E - 0 0 22 -2,-0.9 93,-0.1 93,-0.2 195,-0.1 -0.944 58.3-139.4-157.4 169.7 8.0 -3.8 6.0 22 22 A T > + 0 0 15 91,-0.4 3,-2.5 -2,-0.3 -1,-0.1 0.725 61.8 117.8-108.0 -32.5 4.9 -4.3 3.9 23 23 A Q T 3 S- 0 0 110 1,-0.3 3,-0.1 90,-0.2 -2,-0.1 -0.077 95.6 -7.3 -41.8 121.3 3.0 -6.7 6.1 24 24 A Q T 3 S+ 0 0 179 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.755 105.0 133.3 59.2 29.3 -0.3 -5.1 7.1 25 25 A R < - 0 0 52 -3,-2.5 -1,-0.2 1,-0.0 2,-0.1 -0.844 60.3-106.6-111.5 148.9 0.7 -1.7 5.6 26 26 A D + 0 0 128 -2,-0.3 2,-0.3 -3,-0.1 13,-0.2 -0.460 42.1 177.6 -72.9 142.5 -1.3 0.6 3.4 27 27 A F - 0 0 71 11,-0.2 2,-0.4 -2,-0.1 11,-0.2 -0.966 25.8-129.0-144.4 159.1 -0.5 0.8 -0.3 28 28 A F E -M 37 0D 96 9,-2.5 9,-3.0 -2,-0.3 2,-0.4 -0.861 25.7-125.1-105.7 142.5 -1.6 2.4 -3.6 29 29 A H E -M 36 0D 128 -2,-0.4 2,-0.4 7,-0.2 7,-0.2 -0.725 27.9-164.6 -85.9 134.4 -2.2 0.4 -6.8 30 30 A I E > > -M 35 0D 66 5,-3.0 5,-2.0 -2,-0.4 3,-0.7 -0.953 53.4 -4.6-120.3 142.4 -0.1 1.8 -9.7 31 31 A N T 3 5S- 0 0 89 -2,-0.4 -2,-0.0 1,-0.2 0, 0.0 -0.167 127.3 -32.8 67.7-169.0 -0.8 0.9 -13.3 32 32 A N T 3 5S- 0 0 168 1,-0.2 -1,-0.2 2,-0.0 -3,-0.0 0.733 116.9 -67.4 -54.4 -15.1 -3.5 -1.7 -14.2 33 33 A G T < 5S+ 0 0 26 -3,-0.7 -2,-0.2 187,-0.0 -1,-0.2 0.335 102.9 128.5 138.2 11.0 -2.3 -3.1 -10.9 34 34 A L T 5S+ 0 0 70 -4,-0.2 186,-3.6 185,-0.1 2,-0.4 0.800 73.0 38.9 -63.6 -30.2 1.2 -4.2 -11.9 35 35 A V E < -MN 30 219D 6 -5,-2.0 -5,-3.0 184,-0.2 2,-0.5 -0.955 62.8-159.5-126.3 143.8 2.7 -2.4 -9.0 36 36 A E E -MN 29 218D 49 182,-1.6 182,-2.7 -2,-0.4 2,-0.6 -0.988 16.3-156.6-116.9 123.4 1.7 -1.9 -5.3 37 37 A R E -MN 28 217D 32 -9,-3.0 -9,-2.5 -2,-0.5 2,-1.1 -0.911 8.2-161.4-110.3 116.1 3.3 1.0 -3.6 38 38 A Y E - N 0 216D 8 178,-2.1 178,-1.1 -2,-0.6 -11,-0.2 -0.776 27.7-148.4 -95.3 92.3 3.6 1.1 0.1 39 39 A H - 0 0 59 -2,-1.1 -13,-0.1 -13,-0.2 176,-0.1 -0.020 53.7 -0.8 -60.8 160.0 4.2 4.8 0.8 40 40 A D + 0 0 81 1,-0.1 175,-0.2 2,-0.1 -1,-0.2 0.765 59.9 160.6 17.3 92.4 6.3 6.5 3.6 41 41 A L + 0 0 7 173,-2.5 2,-0.4 1,-0.2 174,-0.1 0.649 62.7 33.7-101.8 -24.5 7.7 3.7 5.8 42 42 A A - 0 0 0 172,-0.5 2,-1.2 -24,-0.1 172,-0.4 -0.991 69.6-131.3-142.9 135.3 10.5 5.7 7.4 43 43 A L - 0 0 96 -2,-0.4 2,-0.3 74,-0.1 170,-0.1 -0.677 29.3-163.2 -82.8 96.4 11.1 9.3 8.6 44 44 A V + 0 0 13 -2,-1.2 2,-0.3 168,-0.6 168,-0.3 -0.624 12.3 177.7 -79.9 137.8 14.5 10.2 7.1 45 45 A E - 0 0 83 -2,-0.3 33,-2.2 166,-0.1 2,-0.4 -0.944 9.9-179.8-147.7 125.3 16.0 13.2 8.8 46 46 A I B -S 77 0E 33 -2,-0.3 2,-0.3 31,-0.2 3,-0.3 -0.986 6.8-164.9-128.2 130.5 19.3 14.9 8.2 47 47 A L S S+ 0 0 57 29,-2.0 -2,-0.0 -2,-0.4 29,-0.0 -0.867 71.0 11.2-113.7 148.0 20.8 18.0 9.9 48 48 A E S S+ 0 0 149 -2,-0.3 -1,-0.2 1,-0.0 2,-0.2 0.891 112.5 79.2 56.2 45.0 23.8 20.1 8.8 49 49 A Q - 0 0 49 -3,-0.3 -3,-0.1 1,-0.1 -1,-0.0 -0.610 62.5-155.0 179.5 113.4 23.9 18.4 5.4 50 50 A D S S+ 0 0 138 -2,-0.2 2,-0.4 2,-0.0 -4,-0.1 0.830 79.2 68.6 -64.8 -32.8 21.8 19.1 2.3 51 51 A R - 0 0 128 154,-0.1 2,-0.2 90,-0.1 154,-0.1 -0.742 69.0-146.3-101.9 138.8 22.4 15.6 0.9 52 52 A T - 0 0 13 -2,-0.4 152,-0.5 152,-0.3 2,-0.4 -0.531 23.7-131.6 -86.7 157.9 21.3 12.2 2.2 53 53 A L E -H 140 0C 21 87,-1.7 87,-1.3 -2,-0.2 2,-0.5 -0.941 15.1-164.5-122.2 140.3 23.6 9.2 1.7 54 54 A I E +H 139 0C 1 148,-0.5 147,-2.7 -2,-0.4 148,-0.6 -0.973 27.5 146.4-119.2 122.3 23.0 5.8 0.3 55 55 A S E -H 138 0C 0 83,-1.8 83,-2.9 -2,-0.5 2,-0.5 -0.820 42.9-114.7-141.9-177.8 25.6 3.1 1.0 56 56 A I E -HI 137 198C 2 142,-1.2 142,-2.4 -2,-0.2 2,-0.7 -0.980 19.2-159.1-128.4 118.9 26.0 -0.7 1.6 57 57 A N E -HI 136 197C 17 79,-3.1 79,-1.8 -2,-0.5 2,-1.0 -0.880 3.6-159.8-100.2 113.3 27.3 -1.9 4.9 58 58 A R E -HI 135 196C 60 138,-3.1 138,-1.9 -2,-0.7 2,-0.4 -0.790 19.1-169.9 -93.0 97.6 28.7 -5.5 4.6 59 59 A A E -HI 134 195C 0 75,-2.0 75,-2.0 -2,-1.0 136,-0.3 -0.742 16.1-133.7 -97.5 134.0 28.7 -6.7 8.2 60 60 A Q - 0 0 71 134,-4.1 69,-2.5 -2,-0.4 2,-0.1 -0.338 35.6 -96.1 -75.0 159.4 30.3 -9.9 9.6 61 61 A P B -t 129 0F 37 0, 0.0 69,-0.2 0, 0.0 2,-0.2 -0.452 39.6-118.5 -76.9 151.8 28.3 -12.2 11.9 62 62 A A - 0 0 26 67,-1.6 69,-0.3 -2,-0.1 2,-0.3 -0.553 29.9 -97.4 -90.2 156.7 28.8 -11.9 15.6 63 63 A N - 0 0 146 -2,-0.2 4,-0.2 2,-0.1 -1,-0.1 -0.543 53.4 -94.8 -74.9 132.2 30.2 -14.6 17.9 64 64 A L S S+ 0 0 102 -2,-0.3 2,-0.1 2,-0.1 -1,-0.0 -0.733 107.5 49.1 -92.2 139.2 27.5 -16.6 19.8 65 65 A P S S- 0 0 83 0, 0.0 2,-0.1 0, 0.0 -2,-0.1 0.466 94.2-134.5 -73.5 141.7 26.4 -16.1 22.5 66 66 A L + 0 0 11 90,-0.2 90,-1.4 -2,-0.1 2,-0.2 -0.398 31.0 171.9 -66.4 137.7 25.9 -12.4 21.7 67 67 A T - 0 0 57 88,-0.2 88,-0.2 -4,-0.2 2,-0.1 -0.658 8.2-171.5-155.0 92.7 27.0 -10.0 24.4 68 68 A I + 0 0 2 86,-0.5 86,-2.5 -2,-0.2 3,-0.1 -0.371 17.7 168.5 -82.7 162.0 27.1 -6.3 23.9 69 69 A H + 0 0 96 84,-0.2 82,-2.2 1,-0.2 2,-0.3 0.294 61.3 62.6-150.9 -1.8 28.6 -3.7 26.2 70 70 A E E -C 150 0B 59 80,-0.2 2,-0.3 56,-0.1 80,-0.2 -0.881 54.3-168.8-128.9 160.6 28.6 -0.5 24.1 71 71 A L E -C 149 0B 1 78,-1.7 78,-2.5 -2,-0.3 2,-0.3 -0.988 6.0-159.1-149.7 140.0 25.9 1.6 22.4 72 72 A E E -CD 148 124B 30 52,-3.0 52,-3.0 -2,-0.3 2,-0.3 -0.801 2.9-166.1-120.0 162.9 26.1 4.5 19.9 73 73 A R E -C 147 0B 26 74,-1.2 74,-2.0 -2,-0.3 50,-0.1 -0.991 15.5-145.9-148.9 139.7 23.7 7.3 18.9 74 74 A H > - 0 0 28 48,-0.5 47,-1.2 -2,-0.3 3,-1.0 -0.829 15.7-179.8-109.5 93.6 23.7 9.7 15.9 75 75 A P T 3 S+ 0 0 35 0, 0.0 -1,-0.2 0, 0.0 45,-0.1 0.784 78.8 55.3 -62.5 -26.4 22.4 13.0 17.2 76 76 A L T 3 S- 0 0 41 1,-0.1 -29,-2.0 -3,-0.1 2,-0.3 0.583 115.6 -1.2 -86.9 -10.3 22.6 14.5 13.7 77 77 A G B < -S 46 0E 4 -3,-1.0 44,-0.3 -31,-0.2 -31,-0.2 -0.987 67.2 -96.9-172.8 162.2 20.6 12.2 11.6 78 78 A T - 0 0 3 -33,-2.2 63,-0.7 -2,-0.3 2,-0.3 -0.266 32.0-149.5 -79.4 170.0 18.4 9.0 11.3 79 79 A Q E -JK 118 140C 17 39,-1.6 39,-2.5 61,-0.2 2,-0.3 -0.912 9.0-167.0-149.3 118.3 19.9 5.7 10.1 80 80 A A E -JK 117 139C 0 59,-1.3 59,-1.2 -2,-0.3 2,-0.4 -0.765 2.2-168.5-106.6 152.1 18.1 3.0 8.2 81 81 A F E +JK 116 138C 9 35,-3.0 35,-2.9 -2,-0.3 -61,-0.2 -0.987 6.5 176.8-139.7 125.1 19.1 -0.6 7.6 82 82 A I E - K 0 137C 5 55,-1.5 55,-2.5 -2,-0.4 33,-0.1 -0.964 33.8-117.8-131.9 116.2 17.5 -3.0 5.1 83 83 A P E - K 0 136C 10 0, 0.0 3,-0.5 0, 0.0 53,-0.2 -0.226 16.7-141.9 -52.8 136.3 18.9 -6.5 4.5 84 84 A X S S+ 0 0 12 51,-2.8 162,-0.5 1,-0.2 52,-0.1 0.836 95.5 24.6 -68.6 -38.2 20.0 -6.9 0.9 85 85 A K B S-U 245 0G 69 50,-0.3 -1,-0.2 160,-0.2 160,-0.2 0.051 116.0 -94.2-120.0 25.7 18.8 -10.5 0.5 86 86 A G + 0 0 24 158,-0.5 2,-0.2 -3,-0.5 159,-0.1 0.789 68.7 157.6 70.9 28.7 16.0 -10.9 3.1 87 87 A E - 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