==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=3-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 27-MAR-07 2PA7 . COMPND 2 MOLECULE: DTDP-6-DEOXY-3,4-KETO-HEXULOSE ISOMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ANEURINIBACILLUS THERMOAEROPHILUS; . AUTHOR M.L.DAVIS,J.B.THODEN,H.M.HOLDEN . 269 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13263.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 186 69.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 112 41.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.7 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 1.5 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 . 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 . 27 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 16 5.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 23 8.6 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+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 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 0 2 4 4 4 6 0 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 . 2 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 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 2 A E 0 0 201 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -62.4 6.5 32.2 26.1 2 3 A N + 0 0 88 3,-0.0 85,-0.0 85,-0.0 3,-0.0 0.724 360.0 27.9-106.2 -32.2 7.3 28.8 25.0 3 4 A K S S+ 0 0 54 83,-0.1 84,-3.7 1,-0.0 2,-0.5 0.804 103.6 76.6-102.0 -29.6 4.2 27.9 23.0 4 5 A V E -A 86 0A 52 82,-0.2 2,-0.5 80,-0.0 82,-0.2 -0.720 62.7-162.3 -86.4 126.6 2.8 31.2 21.7 5 6 A I E -A 85 0A 32 80,-3.5 80,-2.5 -2,-0.5 2,-0.8 -0.934 7.5-159.2-111.7 126.3 4.7 32.7 18.8 6 7 A N E -A 84 0A 128 -2,-0.5 78,-0.2 78,-0.2 2,-0.2 -0.899 17.8-154.3-105.1 105.9 4.4 36.4 17.9 7 8 A F - 0 0 13 76,-2.8 2,-0.2 -2,-0.8 13,-0.1 -0.532 23.8-104.4 -80.0 150.1 5.4 36.7 14.3 8 9 A K - 0 0 168 -2,-0.2 11,-0.5 11,-0.2 2,-0.4 -0.496 40.3-153.0 -70.8 138.0 6.7 39.9 13.0 9 10 A K E -G 18 0B 78 -2,-0.2 2,-0.5 9,-0.1 9,-0.2 -0.946 7.7-148.9-118.9 132.9 4.0 41.6 10.9 10 11 A I E -G 17 0B 77 7,-3.2 7,-2.4 -2,-0.4 2,-0.4 -0.837 17.8-174.3 -98.3 128.1 4.5 44.1 8.0 11 12 A I E +G 16 0B 111 -2,-0.5 2,-0.3 5,-0.2 5,-0.2 -0.956 14.5 147.4-123.3 140.6 1.8 46.7 7.6 12 13 A D E > -G 15 0B 52 3,-2.2 3,-1.1 -2,-0.4 -2,-0.0 -0.870 64.1 -71.9-153.5-174.9 1.5 49.2 4.7 13 14 A S T 3 S+ 0 0 91 -2,-0.3 166,-0.1 1,-0.3 3,-0.1 0.715 128.0 52.8 -61.5 -22.4 -1.1 51.0 2.7 14 15 A R T 3 S- 0 0 81 1,-0.2 162,-2.0 161,-0.1 2,-0.3 0.675 118.5 -92.9 -87.6 -20.2 -2.0 47.8 0.9 15 16 A G E < -G 12 0B 3 -3,-1.1 -3,-2.2 160,-0.3 2,-0.3 -0.997 55.5 -39.8 146.0-149.3 -2.6 45.6 4.0 16 17 A S E -GH 11 173B 6 157,-2.9 157,-2.2 -2,-0.3 2,-0.4 -0.903 38.9-168.3-123.7 150.2 -0.7 43.2 6.2 17 18 A L E -GH 10 172B 40 -7,-2.4 -7,-3.2 -2,-0.3 2,-0.4 -0.999 5.4-176.9-141.6 137.3 1.9 40.5 5.6 18 19 A V E -GH 9 171B 0 153,-2.1 153,-2.4 -2,-0.4 2,-0.5 -0.995 9.1-162.7-129.0 135.1 3.4 37.7 7.8 19 20 A A E - H 0 170B 27 -11,-0.5 2,-0.5 -2,-0.4 151,-0.3 -0.974 1.9-162.8-124.1 121.2 6.1 35.4 6.6 20 21 A I E - H 0 169B 0 149,-3.0 149,-3.1 -2,-0.5 2,-0.5 -0.916 10.7-166.0-103.8 127.6 6.9 32.1 8.4 21 22 A E E >>> - H 0 168B 20 -2,-0.5 3,-2.9 147,-0.2 4,-1.3 -0.972 26.6-108.6-121.8 119.9 10.4 30.6 7.5 22 23 A E T 345S- 0 0 16 145,-2.0 7,-0.2 -2,-0.5 226,-0.0 -0.082 101.8 -0.9 -45.7 132.4 11.4 27.1 8.4 23 24 A N T 345S+ 0 0 84 5,-1.5 -1,-0.3 3,-0.4 6,-0.1 0.563 124.9 79.6 60.9 8.8 14.0 26.9 11.2 24 25 A K T <45S- 0 0 120 -3,-2.9 -2,-0.2 4,-0.2 -1,-0.1 0.766 114.7 -1.8-106.2 -71.2 13.9 30.7 11.3 25 26 A N T <5S+ 0 0 62 -4,-1.3 -3,-0.1 3,-0.1 -5,-0.0 0.324 136.1 53.5-105.6 10.4 10.8 31.8 13.2 26 27 A I S - 0 0 30 3,-0.2 3,-1.9 -20,-0.1 -22,-0.4 -0.993 65.2-145.2-135.5 125.6 -4.8 37.0 15.0 82 83 A P T 3 S+ 0 0 16 0, 0.0 -22,-0.1 0, 0.0 -1,-0.1 0.683 101.0 64.3 -65.1 -12.7 -2.9 35.8 11.8 83 84 A A T 3 S+ 0 0 11 -24,-0.1 -76,-2.8 -77,-0.1 2,-0.5 0.423 89.3 84.7 -89.4 3.4 0.3 37.1 13.4 84 85 A V E < -A 6 0A 26 -3,-1.9 -25,-0.6 -25,-0.2 2,-0.3 -0.943 55.4-176.2-114.2 125.0 -0.0 34.6 16.3 85 86 A G E -AD 5 58A 0 -80,-2.5 -80,-3.5 -2,-0.5 2,-0.5 -0.845 13.8-148.8-114.1 149.1 1.2 31.0 16.0 86 87 A L E -AD 4 57A 5 -29,-1.9 -29,-2.2 -2,-0.3 2,-0.5 -0.966 14.3-139.6-121.4 116.2 0.8 28.3 18.7 87 88 A Y E - D 0 56A 37 -84,-3.7 2,-0.5 -2,-0.5 -31,-0.2 -0.674 16.6-172.6 -81.4 126.0 3.5 25.6 18.9 88 89 A V E - D 0 55A 0 -33,-3.2 -33,-2.1 -2,-0.5 3,-0.1 -0.940 13.4-167.2-118.7 99.9 2.2 22.1 19.5 89 90 A G > - 0 0 7 -2,-0.5 3,-0.8 -35,-0.2 -39,-0.3 -0.103 34.0 -72.4 -79.6-179.3 5.2 19.7 20.1 90 91 A P T 3 S+ 0 0 52 0, 0.0 -39,-0.2 0, 0.0 -1,-0.2 -0.289 118.0 32.6 -69.0 159.4 5.2 16.0 20.2 91 92 A A T 3 S+ 0 0 19 -41,-3.9 2,-0.5 1,-0.2 -40,-0.1 0.780 90.1 126.4 65.1 24.1 3.6 14.3 23.1 92 93 A V < - 0 0 15 -3,-0.8 -42,-0.3 -42,-0.3 -22,-0.2 -0.950 52.5-145.6-120.4 117.3 1.0 17.1 23.4 93 94 A W E - O 0 69C 11 -24,-2.6 -24,-2.5 -2,-0.5 2,-0.3 -0.546 28.8-176.4 -73.0 140.0 -2.7 16.3 23.4 94 95 A H E -MO 48 68C 1 -46,-2.3 -47,-3.1 -2,-0.2 -46,-1.1 -0.988 19.0-173.5-144.8 156.5 -4.6 19.0 21.7 95 96 A E E -MO 46 67C 32 -28,-2.1 -28,-2.6 -2,-0.3 2,-0.4 -0.980 12.8-148.4-143.1 151.0 -8.2 20.0 20.9 96 97 A M E +MO 45 66C 5 -51,-2.7 -51,-2.7 -2,-0.3 2,-0.3 -0.997 25.7 168.9-126.7 125.2 -9.7 22.8 18.7 97 98 A H E + O 0 65C 31 -32,-3.3 -32,-3.5 -2,-0.4 -54,-0.1 -0.845 46.3 27.4-131.1 164.8 -13.1 24.3 19.7 98 99 A D - 0 0 106 -2,-0.3 2,-0.4 -34,-0.2 -1,-0.2 0.881 62.4-170.9 49.9 54.2 -15.3 27.2 18.8 99 100 A F - 0 0 40 -58,-0.2 -35,-0.2 -35,-0.2 -1,-0.2 -0.615 23.5-125.4 -72.9 125.8 -14.4 27.8 15.3 100 101 A S > - 0 0 33 -37,-2.5 3,-2.0 -2,-0.4 -61,-0.2 -0.313 25.6-109.2 -65.6 156.3 -16.0 31.0 14.1 101 102 A S T 3 S+ 0 0 108 1,-0.3 -62,-0.3 -63,-0.1 -63,-0.1 0.838 122.6 44.0 -58.4 -29.3 -18.1 30.5 10.9 102 103 A D T 3 S+ 0 0 79 -64,-0.1 -1,-0.3 -65,-0.1 -2,-0.1 0.266 88.6 138.4 -97.3 10.6 -15.5 32.5 9.0 103 104 A C < - 0 0 2 -3,-2.0 -64,-0.5 -40,-0.1 -65,-0.4 -0.270 31.5-174.9 -63.3 145.6 -12.6 30.7 10.6 104 105 A V E - E 0 61A 1 -43,-1.9 -44,-1.4 -67,-0.1 -43,-1.1 -0.976 7.7-168.7-135.8 115.7 -9.6 29.6 8.6 105 106 A M E -BE 36 59A 0 -69,-2.3 -69,-2.5 -2,-0.4 2,-0.4 -0.948 2.8-166.5-114.5 123.2 -7.1 27.6 10.6 106 107 A M E -BE 35 58A 0 -48,-3.2 -48,-3.1 -2,-0.5 2,-0.4 -0.887 0.5-164.1-109.5 141.6 -3.7 26.9 9.1 107 108 A V E -BE 34 57A 0 -73,-3.5 -73,-2.3 -2,-0.4 2,-0.5 -0.982 9.4-157.5-129.4 128.6 -1.2 24.4 10.4 108 109 A L E -BE 33 56A 0 -52,-2.8 -52,-1.8 -2,-0.4 2,-0.4 -0.890 23.1-166.1-100.7 128.1 2.5 24.1 9.6 109 110 A A E -BE 32 55A 0 -77,-2.9 -78,-2.8 -2,-0.5 -77,-1.7 -0.928 29.4-140.0-124.6 142.6 3.8 20.5 10.2 110 111 A S S S+ 0 0 21 -56,-2.4 2,-0.3 -2,-0.4 -81,-0.1 0.594 86.3 24.2 -71.5 -13.5 7.2 18.9 10.5 111 112 A D S S- 0 0 81 -57,-0.3 3,-0.1 -79,-0.1 -80,-0.1 -0.982 87.0 -85.6-151.2 165.2 6.1 15.9 8.6 112 113 A Y - 0 0 52 -2,-0.3 -80,-0.1 1,-0.2 -2,-0.1 -0.153 67.2 -74.0 -62.0 157.7 3.7 14.3 6.0 113 114 A Y - 0 0 96 1,-0.1 2,-0.2 -4,-0.1 -1,-0.2 -0.286 54.8-179.7 -54.6 140.7 0.4 13.0 7.2 114 115 A D > - 0 0 76 -3,-0.1 3,-2.7 1,-0.1 -61,-0.1 -0.729 21.8-163.8-152.2 95.5 0.8 9.8 9.1 115 116 A E G > S+ 0 0 134 1,-0.3 3,-0.7 -2,-0.2 -1,-0.1 0.748 91.2 60.8 -48.1 -28.9 -2.1 8.0 10.5 116 117 A T G 3 S+ 0 0 111 1,-0.2 -1,-0.3 -3,-0.1 -3,-0.0 0.672 86.6 73.6 -78.7 -14.2 0.1 5.9 12.6 117 118 A D G < S+ 0 0 21 -3,-2.7 -66,-0.6 -67,-0.1 2,-0.4 0.000 78.3 109.8 -88.2 30.7 1.6 8.8 14.5 118 119 A Y E < -P 50 0D 50 -3,-0.7 2,-0.6 -68,-0.2 -68,-0.2 -0.894 48.6-167.1-115.3 141.4 -1.6 9.3 16.5 119 120 A I E +P 49 0D 12 -70,-2.8 -70,-1.8 -2,-0.4 -2,-0.0 -0.957 19.5 167.1-117.1 100.7 -2.5 8.8 20.2 120 121 A R + 0 0 143 -2,-0.6 2,-0.6 -72,-0.2 -1,-0.1 0.427 50.7 80.4 -98.1 -1.7 -6.3 9.1 20.2 121 122 A Q > - 0 0 116 1,-0.2 4,-2.6 -72,-0.1 5,-0.2 -0.941 66.2-150.2-111.8 121.6 -7.0 7.7 23.7 122 123 A Y H > S+ 0 0 75 -2,-0.6 4,-3.5 1,-0.2 5,-0.2 0.908 98.3 48.7 -53.4 -47.4 -6.5 10.0 26.6 123 124 A D H > S+ 0 0 88 1,-0.2 4,-4.1 2,-0.2 -1,-0.2 0.906 112.0 50.5 -60.3 -38.9 -5.5 7.3 29.1 124 125 A N H > S+ 0 0 66 2,-0.2 4,-3.3 1,-0.2 -1,-0.2 0.901 110.5 49.0 -64.4 -41.1 -3.1 6.0 26.5 125 126 A F H X S+ 0 0 0 -4,-2.6 4,-3.0 2,-0.2 -2,-0.2 0.948 112.7 48.5 -59.6 -50.3 -1.7 9.5 26.1 126 127 A K H X S+ 0 0 82 -4,-3.5 4,-2.6 2,-0.2 -2,-0.2 0.948 113.4 46.6 -55.8 -50.5 -1.5 9.7 29.9 127 128 A K H X S+ 0 0 129 -4,-4.1 4,-2.7 1,-0.2 -1,-0.2 0.923 111.7 52.1 -57.5 -43.0 0.2 6.3 30.0 128 129 A Y H X S+ 0 0 54 -4,-3.3 4,-2.0 1,-0.2 -1,-0.2 0.900 108.6 50.3 -59.3 -42.1 2.5 7.4 27.3 129 130 A I H X S+ 0 0 18 -4,-3.0 4,-1.7 2,-0.2 -1,-0.2 0.917 107.9 53.0 -64.1 -42.8 3.3 10.4 29.2 130 131 A A H X S+ 0 0 50 -4,-2.6 4,-2.4 1,-0.2 -2,-0.2 0.940 108.9 49.9 -56.2 -49.7 4.0 8.4 32.3 131 132 A K H X S+ 0 0 126 -4,-2.7 4,-2.2 1,-0.3 -1,-0.2 0.926 107.8 52.0 -57.4 -46.5 6.5 6.2 30.4 132 133 A I H < S+ 0 0 58 -4,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.873 107.9 55.2 -59.0 -34.1 8.4 9.0 28.9 133 134 A N H < S+ 0 0 118 -4,-1.7 -2,-0.2 2,-0.2 -1,-0.2 0.967 102.1 53.4 -63.7 -52.7 8.7 10.4 32.4 134 135 A L H < 0 0 156 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.907 360.0 360.0 -47.9 -46.2 10.2 7.2 33.7 135 136 A E < 0 0 162 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.950 360.0 360.0 -75.7 360.0 12.8 7.6 31.0 136 !* 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 0.0 137 2 B E 0 0 170 0, 0.0 72,-0.1 0, 0.0 71,-0.1 0.000 360.0 360.0 360.0 101.4 0.4 26.1 -20.2 138 3 B N + 0 0 119 1,-0.1 0, 0.0 2,-0.0 0, 0.0 -0.179 360.0 169.6 -57.0 137.1 -1.7 25.2 -17.2 139 4 B K + 0 0 19 82,-0.0 84,-3.2 2,-0.0 2,-0.3 0.203 39.7 117.8-130.7 0.6 -0.6 26.2 -13.6 140 5 B V E -I 222 0B 42 82,-0.2 2,-0.5 80,-0.0 82,-0.2 -0.629 43.9-163.7 -83.4 133.2 -3.7 25.4 -11.7 141 6 B I E -I 221 0B 37 80,-3.1 80,-2.7 -2,-0.3 2,-0.8 -0.972 5.2-157.1-115.3 122.6 -3.5 22.8 -8.9 142 7 B N E -I 220 0B 122 -2,-0.5 78,-0.2 78,-0.2 2,-0.2 -0.893 17.8-149.5-102.2 109.9 -6.8 21.3 -7.7 143 8 B F - 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