==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 29-JUN-04 1WLT . COMPND 2 MOLECULE: 176AA LONG HYPOTHETICAL DTDP-4-DEHYDRORHAMNOSE 3, . SOURCE 2 ORGANISM_SCIENTIFIC: SULFOLOBUS TOKODAII; . AUTHOR N.WATANABE,N.SAKAI,Z.ZILIAN,Y.KAWARABAYASI,I.TANAKA . 352 2 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15886.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 244 69.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 8 2.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 146 41.5 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 . 2 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 1.1 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 . 35 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 17 4.8 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 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 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 0 0 8 2 0 4 6 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 . 0 0 0 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 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 0 122 0, 0.0 2,-0.5 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 119.1 -1.0 55.8 56.5 2 2 A P + 0 0 34 0, 0.0 16,-1.4 0, 0.0 2,-0.3 -0.161 360.0 84.4 -86.9 37.0 -3.0 54.2 53.6 3 3 A F E -A 17 0A 13 -2,-0.5 2,-0.4 14,-0.2 12,-0.1 -0.966 59.0-156.6-128.3 148.3 -4.4 51.4 55.8 4 4 A E E -A 16 0A 133 12,-1.8 12,-2.9 -2,-0.3 2,-0.5 -0.971 16.1-156.4-115.1 136.7 -7.4 51.2 58.1 5 5 A F E -A 15 0A 46 -2,-0.4 2,-0.5 10,-0.2 10,-0.2 -0.983 8.4-170.8-120.0 121.7 -7.2 48.5 60.9 6 6 A E E -A 14 0A 85 8,-2.5 8,-2.5 -2,-0.5 2,-0.4 -0.969 20.7-134.6-115.3 118.0 -10.3 47.0 62.5 7 7 A N E -A 13 0A 117 -2,-0.5 6,-0.2 6,-0.2 3,-0.1 -0.604 18.8-176.1 -72.8 126.0 -9.7 44.7 65.6 8 8 A L E - 0 0 52 4,-2.4 5,-0.1 -2,-0.4 -1,-0.1 0.319 51.5 -98.8-100.3 6.8 -11.7 41.7 65.4 9 9 A G E > S+A 12 0A 35 3,-0.6 3,-1.9 89,-0.0 -1,-0.3 0.092 97.1 54.6 93.1 156.0 -10.6 40.5 68.9 10 10 A M T 3 S- 0 0 38 1,-0.3 3,-0.1 -3,-0.1 83,-0.1 0.335 130.9 -58.6 71.7 -3.1 -7.9 38.0 70.2 11 11 A G T 3 S+ 0 0 40 1,-0.4 -1,-0.3 101,-0.0 2,-0.2 0.306 102.3 133.1 114.4 -9.8 -5.2 39.7 68.3 12 12 A I E < -A 9 0A 0 -3,-1.9 -4,-2.4 100,-0.1 -3,-0.6 -0.555 35.1-168.0 -78.5 138.4 -6.8 39.3 64.8 13 13 A I E -AB 7 111A 11 98,-1.6 98,-3.2 -2,-0.2 2,-0.5 -0.996 17.7-146.1-132.5 130.3 -6.9 42.4 62.6 14 14 A L E -AB 6 110A 14 -8,-2.5 -8,-2.5 -2,-0.4 2,-0.5 -0.826 21.1-154.9 -84.0 129.6 -8.8 43.1 59.4 15 15 A I E -AB 5 109A 0 94,-3.3 94,-2.4 -2,-0.5 -10,-0.2 -0.907 7.6-164.9-113.1 131.1 -6.7 45.4 57.2 16 16 A K E -A 4 0A 45 -12,-2.9 -12,-1.8 -2,-0.5 2,-0.2 -0.960 10.9-158.5-123.5 104.8 -8.3 47.6 54.6 17 17 A P E -A 3 0A 15 0, 0.0 2,-0.5 0, 0.0 -14,-0.2 -0.544 21.9-110.1 -80.8 156.1 -6.0 49.0 52.0 18 18 A K - 0 0 123 -16,-1.4 11,-0.5 11,-0.2 2,-0.4 -0.806 31.5-154.5 -86.7 121.1 -6.6 52.2 49.9 19 19 A V - 0 0 48 -2,-0.5 9,-0.2 9,-0.1 7,-0.0 -0.825 4.8-156.4-105.7 133.9 -7.2 51.4 46.2 20 20 A F E -H 27 0B 97 7,-2.9 7,-1.5 -2,-0.4 2,-0.2 -0.899 15.6-170.0-110.1 98.1 -6.6 53.9 43.5 21 21 A P E +H 26 0B 101 0, 0.0 2,-0.3 0, 0.0 5,-0.3 -0.558 15.7 149.2 -87.6 158.4 -8.6 53.3 40.3 22 22 A D E > -H 25 0B 69 3,-2.4 3,-1.2 -2,-0.2 315,-0.0 -0.877 64.2 -65.5-166.2-173.0 -8.2 55.0 36.9 23 23 A K T 3 S+ 0 0 134 -2,-0.3 207,-0.1 1,-0.2 3,-0.1 0.714 128.6 54.6 -63.7 -21.6 -8.5 54.3 33.2 24 24 A R T 3 S- 0 0 35 1,-0.2 206,-2.8 205,-0.1 2,-0.3 0.713 121.6 -96.0 -78.1 -25.0 -5.7 51.6 33.4 25 25 A G E < -HI 22 229B 13 -3,-1.2 -3,-2.4 204,-0.2 2,-0.3 -0.942 62.9 -55.1 140.2-117.4 -7.3 49.5 36.2 26 26 A F E -HI 21 228B 42 202,-1.9 202,-2.5 -2,-0.3 2,-0.3 -0.988 34.0-151.3-157.0 166.9 -6.2 50.1 39.7 27 27 A F E +HI 20 227B 63 -7,-1.5 -7,-2.9 -2,-0.3 2,-0.3 -0.987 16.2 169.0-141.2 143.4 -3.2 50.3 42.1 28 28 A L E - I 0 226B 0 198,-2.3 198,-2.6 -2,-0.3 2,-0.5 -0.984 35.5-124.2-150.1 149.4 -2.7 49.6 45.8 29 29 A E E - I 0 225B 19 -11,-0.5 196,-0.3 -2,-0.3 -11,-0.2 -0.825 28.7-174.5 -83.1 126.7 -0.0 49.3 48.4 30 30 A V E + 0 0 1 194,-3.0 2,-0.3 -2,-0.5 195,-0.2 0.863 62.8 2.8 -98.4 -49.7 -0.8 45.9 50.0 31 31 A F E - I 0 224B 4 193,-2.1 193,-2.3 -28,-0.0 -1,-0.4 -0.996 55.5-173.8-141.1 142.4 1.8 45.7 52.8 32 32 A K E > - I 0 223B 18 -2,-0.3 4,-1.9 191,-0.2 5,-0.3 -0.962 20.3-144.4-138.8 123.1 4.5 48.2 54.1 33 33 A S H > S+ 0 0 15 189,-2.0 4,-3.0 -2,-0.4 3,-0.3 0.892 97.1 48.8 -63.6 -40.3 6.9 47.0 56.8 34 34 A E H > S+ 0 0 111 1,-0.3 4,-1.4 188,-0.2 -1,-0.2 0.920 114.9 45.1 -72.3 -37.5 7.2 50.4 58.7 35 35 A D H > S+ 0 0 16 2,-0.2 4,-0.8 1,-0.2 -1,-0.3 0.785 115.8 46.2 -67.1 -32.7 3.4 50.8 58.8 36 36 A F H <>S+ 0 0 4 -4,-1.9 5,-3.1 -3,-0.3 3,-0.5 0.868 105.8 59.4 -83.4 -35.8 2.7 47.2 59.8 37 37 A T H ><5S+ 0 0 60 -4,-3.0 3,-1.9 -5,-0.3 -2,-0.2 0.893 99.9 58.4 -54.6 -37.7 5.5 47.3 62.4 38 38 A K H 3<5S+ 0 0 144 -4,-1.4 -1,-0.2 1,-0.3 -2,-0.2 0.840 107.3 45.2 -65.4 -32.3 3.5 50.2 64.0 39 39 A M T 3<5S- 0 0 73 -4,-0.8 -1,-0.3 -3,-0.5 -2,-0.2 0.220 124.9-109.5 -88.1 12.3 0.5 47.8 64.4 40 40 A R T < 5S+ 0 0 213 -3,-1.9 -3,-0.2 1,-0.2 -2,-0.1 0.718 74.9 139.3 61.1 32.3 3.0 45.2 65.7 41 41 A I < - 0 0 0 -5,-3.1 -1,-0.2 -8,-0.1 -2,-0.2 -0.919 46.4-142.1 -95.4 112.6 2.7 43.1 62.6 42 42 A P - 0 0 49 0, 0.0 2,-0.0 0, 0.0 -3,-0.0 -0.041 28.7 -68.5 -75.7-175.9 6.3 42.0 62.0 43 43 A N - 0 0 77 1,-0.1 91,-0.6 91,-0.1 2,-0.3 -0.249 47.7-104.9 -80.9 157.3 8.1 41.6 58.7 44 44 A V E +C 133 0A 3 177,-0.3 89,-0.3 89,-0.1 177,-0.2 -0.540 33.9 170.5 -80.4 132.8 7.4 39.0 56.0 45 45 A I E + 0 0 32 87,-2.9 165,-2.4 1,-0.4 2,-0.3 0.478 69.5 20.4-116.3 -9.5 9.8 36.1 55.5 46 46 A Q E -CD 132 209A 0 86,-1.4 86,-3.2 163,-0.2 2,-0.4 -0.969 60.1-160.8-153.4 146.4 7.9 33.9 53.2 47 47 A T E -CD 131 208A 1 161,-2.8 160,-2.5 -2,-0.3 161,-1.8 -0.993 13.6-177.9-131.4 127.3 5.1 34.4 50.7 48 48 A N E -CD 130 206A 17 82,-2.6 82,-2.6 -2,-0.4 2,-0.3 -0.795 7.9-157.0-115.0 168.7 2.9 31.7 49.3 49 49 A M E -CD 129 205A 0 156,-2.6 156,-2.3 -2,-0.3 2,-0.3 -0.999 6.8-175.7-142.7 142.2 0.0 31.4 46.8 50 50 A S E -CD 128 204A 0 78,-2.1 78,-2.9 -2,-0.3 2,-0.4 -0.975 16.6-149.7-129.3 155.8 -2.7 29.1 46.1 51 51 A F E -CD 127 203A 54 152,-2.3 152,-1.8 -2,-0.3 2,-0.4 -0.975 22.0-172.7-114.0 132.0 -5.5 28.7 43.6 52 52 A S E -CD 126 202A 0 74,-2.3 74,-2.7 -2,-0.4 150,-0.2 -0.996 18.6-132.3-135.6 120.9 -8.6 27.0 44.9 53 53 A R > - 0 0 110 148,-2.1 3,-2.3 -2,-0.4 69,-0.3 -0.348 51.4 -73.0 -63.4 150.7 -11.7 25.9 42.9 54 54 A K T 3 S+ 0 0 130 1,-0.2 69,-0.2 69,-0.1 -1,-0.2 -0.226 122.0 24.9 -44.7 130.0 -15.1 26.9 44.2 55 55 A G T 3 S+ 0 0 1 67,-3.0 103,-1.6 1,-0.3 -1,-0.2 0.158 86.3 138.6 96.8 -16.1 -16.0 24.8 47.3 56 56 A V B < -o 158 0C 0 -3,-2.3 66,-2.6 101,-0.2 2,-0.4 -0.393 34.2-163.7 -57.5 137.1 -12.4 24.0 48.3 57 57 A V E -P 121 0D 0 101,-2.2 103,-0.5 64,-0.2 2,-0.4 -0.965 5.7-175.0-117.1 133.0 -11.6 24.1 52.0 58 58 A R E -P 120 0D 13 62,-2.0 62,-1.8 -2,-0.4 2,-0.3 -1.000 35.7 -39.1-118.2 135.7 -8.0 24.3 53.2 59 59 A G E - 0 0 0 -2,-0.4 88,-0.5 60,-0.2 60,-0.2 -0.861 12.9-139.6 133.8-170.9 -7.1 24.1 56.8 60 60 A L E + 0 0 0 86,-0.3 85,-1.8 -2,-0.3 59,-0.3 0.204 64.2 163.5 -99.5 109.6 -7.2 24.5 59.8 61 61 A H E +PQ 118 144D 65 57,-2.7 57,-2.5 83,-0.2 2,-0.3 -0.569 15.1 148.4-103.6 151.9 -3.4 24.9 59.9 62 62 A Y E - Q 0 143D 8 81,-2.2 81,-2.9 -2,-0.2 2,-0.4 -0.973 35.9-123.5-154.6 164.7 -0.6 26.2 62.0 63 63 A Q E - Q 0 142D 5 -2,-0.3 6,-0.4 79,-0.2 52,-0.3 -0.954 33.1-124.5-108.4 138.7 3.0 25.5 62.8 64 64 A R > - 0 0 83 77,-2.3 3,-2.0 -2,-0.4 111,-0.1 -0.474 45.4 -52.5 -79.8 159.5 3.9 24.8 66.4 65 65 A T T 3 S+ 0 0 75 1,-0.3 -1,-0.1 2,-0.2 4,-0.0 -0.240 119.9 31.2 -64.1 144.6 6.5 26.6 68.4 66 66 A P T 3 S+ 0 0 87 0, 0.0 -1,-0.3 0, 0.0 -2,-0.0 -0.873 128.7 44.9-101.3 21.9 9.4 27.2 67.9 67 67 A K S < S+ 0 0 83 -3,-2.0 -2,-0.2 74,-0.1 68,-0.2 -0.076 82.5 156.5-100.8 36.7 8.5 27.4 64.2 68 68 A E - 0 0 47 66,-0.1 2,-0.4 -6,-0.1 -4,-0.1 -0.139 26.9-150.4 -63.4 151.7 5.3 29.4 64.9 69 69 A Q - 0 0 24 -6,-0.4 2,-0.2 65,-0.2 46,-0.2 -1.000 13.4-155.0-134.0 133.4 4.0 31.6 61.9 70 70 A G E -E 133 0A 0 63,-1.1 63,-2.4 -2,-0.4 2,-0.3 -0.633 24.2-161.7 -90.6 155.6 2.1 34.8 61.7 71 71 A K E -EF 132 112A 18 41,-1.5 41,-2.7 -2,-0.2 2,-0.5 -0.975 22.2-160.5-147.2 134.6 0.1 35.2 58.4 72 72 A I E -EF 131 111A 2 59,-2.7 59,-3.0 -2,-0.3 2,-0.4 -0.982 23.5-154.6-108.3 119.4 -1.6 38.0 56.5 73 73 A I E +EF 130 110A 0 37,-2.4 37,-1.5 -2,-0.5 2,-0.3 -0.848 17.0 174.8-100.7 132.8 -4.2 36.6 54.1 74 74 A F E -EF 129 109A 0 55,-2.3 55,-3.0 -2,-0.4 35,-0.1 -0.971 21.1-151.3-138.5 149.3 -5.1 38.5 50.9 75 75 A V E + 0 0 0 33,-0.5 32,-0.2 -2,-0.3 53,-0.2 -0.870 16.8 171.8-129.4 89.3 -7.4 37.6 48.0 76 76 A P E S+ 0 0 4 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.694 77.5 25.7 -71.4 -22.0 -6.4 39.2 44.7 77 77 A K E S-E 127 0A 66 50,-1.0 50,-2.8 227,-0.0 2,-0.3 -0.955 114.2 -2.9-144.4 130.8 -8.9 37.2 42.7 78 78 A G S S- 0 0 1 -2,-0.3 26,-2.4 48,-0.2 2,-0.3 -0.686 78.6 -75.9 98.3-147.1 -12.1 35.6 43.9 79 79 A R E +R 103 0D 88 45,-0.5 44,-2.5 -2,-0.3 45,-1.1 -0.936 38.8 178.6-167.1 122.4 -13.8 35.4 47.3 80 80 A I E -RS 102 122D 0 22,-2.2 22,-1.7 -2,-0.3 2,-0.7 -0.942 30.7-130.0-126.2 159.3 -13.2 33.3 50.4 81 81 A L E -RS 101 121D 27 40,-2.5 40,-1.7 -2,-0.3 2,-0.4 -0.948 37.0-158.7-102.3 113.7 -14.5 32.8 53.8 82 82 A D E -RS 100 120D 0 18,-2.9 18,-2.4 -2,-0.7 2,-0.4 -0.765 8.1-166.3-101.6 138.6 -11.4 33.0 56.0 83 83 A V E -RS 99 119D 0 36,-3.3 36,-2.2 -2,-0.4 2,-0.4 -0.978 13.7-174.3-130.0 137.4 -11.2 31.6 59.5 84 84 A A E -RS 98 118D 0 14,-2.0 14,-2.1 -2,-0.4 2,-0.4 -1.000 10.1-166.4-129.7 127.4 -8.8 31.9 62.4 85 85 A V E -RS 97 117D 7 32,-1.9 32,-2.5 -2,-0.4 2,-0.5 -0.974 24.9-122.8-116.2 129.5 -9.3 29.8 65.5 86 86 A D E + S 0 116D 0 10,-3.2 9,-3.0 -2,-0.4 30,-0.2 -0.609 32.9 173.3 -72.4 116.8 -7.5 30.5 68.8 87 87 A V + 0 0 0 28,-2.5 88,-2.5 -2,-0.5 2,-0.7 -0.136 35.2 122.4-115.7 31.4 -5.5 27.3 69.7 88 88 A R B > -t 175 0E 72 86,-0.2 3,-2.0 1,-0.2 88,-0.2 -0.887 55.0-151.0 -96.2 108.4 -3.6 28.7 72.7 89 89 A K T 3 S+ 0 0 129 86,-3.3 5,-0.2 -2,-0.7 87,-0.2 0.898 93.3 44.6 -54.4 -41.8 -4.6 26.2 75.5 90 90 A S T 3 S+ 0 0 98 85,-0.2 -1,-0.3 -3,-0.1 86,-0.1 0.487 88.8 110.0 -81.6 -3.9 -4.2 28.9 78.2 91 91 A S S X S- 0 0 18 -3,-2.0 3,-1.6 1,-0.1 -5,-0.0 -0.505 73.5-129.4 -72.6 144.8 -5.9 31.7 76.3 92 92 A P T 3 S+ 0 0 139 0, 0.0 -1,-0.1 0, 0.0 -3,-0.0 0.654 111.5 47.4 -63.9 -19.2 -9.3 32.9 77.6 93 93 A T T > S+ 0 0 39 -5,-0.1 3,-3.0 3,-0.1 -7,-0.3 0.084 77.4 156.1-111.3 25.5 -10.6 32.5 74.1 94 94 A F T < S+ 0 0 72 -3,-1.6 -7,-0.2 1,-0.3 3,-0.1 -0.248 74.9 14.2 -44.7 125.2 -9.2 29.1 73.5 95 95 A G T 3 S+ 0 0 31 -9,-3.0 -1,-0.3 1,-0.3 2,-0.2 0.389 96.1 125.1 81.8 -1.8 -11.4 27.6 70.8 96 96 A K < - 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