==== 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 2PAE . 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 . 270 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13152.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 192 71.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 1.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 112 41.5 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 . 6 2.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 . 29 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 17 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 23 8.5 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 . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 0 2 5 3 3 7 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 1 A M 0 0 100 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 167.3 26.7 -2.5 26.4 2 2 A E - 0 0 163 4,-0.0 4,-0.0 0, 0.0 0, 0.0 0.170 360.0 -0.5-110.8 4.0 23.0 -2.0 27.1 3 3 A N S S+ 0 0 92 2,-0.0 85,-0.1 85,-0.0 0, 0.0 0.306 132.1 44.7-153.7 -64.3 23.2 1.0 25.0 4 4 A K S S+ 0 0 52 83,-0.1 84,-3.1 2,-0.0 2,-0.4 0.909 99.3 69.2 -66.2 -47.3 26.5 2.0 23.5 5 5 A V E -A 87 0A 30 82,-0.2 2,-0.4 80,-0.0 82,-0.2 -0.650 65.3-166.4 -84.0 134.0 27.7 -1.3 22.1 6 6 A I E -A 86 0A 32 80,-3.7 80,-2.0 -2,-0.4 2,-0.6 -0.917 10.0-157.3-119.3 141.8 25.8 -2.9 19.2 7 7 A N E -A 85 0A 121 -2,-0.4 2,-0.3 78,-0.2 78,-0.2 -0.970 13.1-154.3-119.2 113.4 26.0 -6.4 17.9 8 8 A F - 0 0 13 76,-3.8 2,-0.4 -2,-0.6 13,-0.1 -0.635 26.9-106.5 -88.8 150.2 25.0 -6.8 14.4 9 9 A K - 0 0 166 -2,-0.3 11,-0.7 11,-0.2 2,-0.3 -0.623 41.1-159.1 -73.4 128.0 23.7 -10.1 13.2 10 10 A K E -G 19 0B 77 -2,-0.4 2,-0.5 9,-0.1 9,-0.2 -0.815 6.9-142.8-109.0 148.2 26.5 -11.6 11.1 11 11 A I E -G 18 0B 76 7,-2.3 7,-1.3 -2,-0.3 2,-0.6 -0.940 14.7-169.3-113.9 122.0 26.0 -14.3 8.4 12 12 A I E +G 17 0B 109 -2,-0.5 2,-0.2 5,-0.2 5,-0.2 -0.918 19.9 144.6-119.2 122.8 28.7 -17.0 8.0 13 13 A D E > -G 16 0B 53 3,-2.0 3,-0.9 -2,-0.6 -2,-0.0 -0.661 65.6 -72.4-133.7-170.1 28.7 -19.4 5.1 14 14 A S T 3 S+ 0 0 82 1,-0.2 166,-0.1 -2,-0.2 3,-0.1 0.662 126.3 53.1 -61.2 -22.7 31.4 -21.1 2.9 15 15 A R T 3 S- 0 0 69 1,-0.2 162,-2.1 161,-0.1 2,-0.3 0.671 118.3 -88.7 -89.0 -22.9 32.2 -17.9 1.1 16 16 A G E < -G 13 0B 1 -3,-0.9 -3,-2.0 160,-0.3 2,-0.3 -0.995 56.5 -47.9 150.0-145.8 33.0 -15.6 4.1 17 17 A S E -GH 12 174B 5 157,-2.9 157,-2.6 -2,-0.3 2,-0.4 -0.913 38.8-164.8-128.7 157.1 31.0 -13.4 6.4 18 18 A L E -GH 11 173B 51 -7,-1.3 -7,-2.3 -2,-0.3 2,-0.3 -0.992 2.8-170.4-144.2 133.0 28.5 -10.7 5.8 19 19 A V E -GH 10 172B 0 153,-2.5 153,-2.3 -2,-0.4 2,-0.4 -0.918 7.8-161.9-120.5 147.5 27.1 -7.9 8.0 20 20 A A E - H 0 171B 31 -11,-0.7 2,-0.4 -2,-0.3 -11,-0.2 -0.994 6.4-169.1-136.7 131.9 24.1 -5.6 7.2 21 21 A I E - H 0 170B 0 149,-3.1 149,-3.0 -2,-0.4 2,-0.4 -0.971 6.0-170.5-118.5 130.0 23.1 -2.3 8.7 22 22 A E E >>> - H 0 169B 24 -2,-0.4 4,-1.7 147,-0.2 3,-1.4 -0.995 32.6-106.3-126.8 119.3 19.7 -0.8 7.8 23 23 A E B 345S+m 27 0C 18 145,-1.8 7,-0.2 -2,-0.4 226,-0.1 -0.144 100.1 2.6 -48.5 133.1 18.8 2.7 8.9 24 24 A N T 345S+ 0 0 85 5,-1.9 -1,-0.3 3,-1.3 6,-0.1 0.778 126.7 71.3 56.8 33.0 16.4 3.1 11.8 25 25 A K T <45S+ 0 0 129 -3,-1.4 -2,-0.2 2,-0.7 -1,-0.2 0.308 115.5 7.3-136.7 -79.9 16.3 -0.7 12.1 26 26 A N T <5S+ 0 0 53 -4,-1.7 -3,-0.1 1,-0.2 -5,-0.0 0.524 138.8 45.6 -90.5 1.2 19.5 -2.1 13.4 27 27 A I B - 0 0 33 3,-0.2 3,-2.2 -20,-0.1 -22,-0.4 -0.994 66.9-138.2-136.8 128.6 35.1 -7.3 14.9 83 83 A P T 3 S+ 0 0 15 0, 0.0 -22,-0.1 0, 0.0 -1,-0.1 0.621 100.5 67.1 -61.1 -10.5 33.1 -6.0 12.0 84 84 A A T 3 S+ 0 0 11 -24,-0.1 -76,-3.8 1,-0.1 2,-0.5 0.622 85.9 82.5 -88.3 -6.8 30.0 -7.3 13.6 85 85 A V E < -A 7 0A 26 -3,-2.2 -25,-0.6 -78,-0.2 2,-0.3 -0.892 58.1-166.3-105.7 124.6 30.1 -4.9 16.4 86 86 A G E -AD 6 59A 0 -80,-2.0 -80,-3.7 -2,-0.5 2,-0.5 -0.735 9.0-150.1-104.1 150.7 28.9 -1.3 16.3 87 87 A L E -AD 5 58A 4 -29,-1.9 -29,-3.1 -2,-0.3 2,-0.4 -0.963 14.6-143.4-126.8 111.8 29.6 1.5 18.8 88 88 A Y E - D 0 57A 34 -84,-3.1 2,-0.6 -2,-0.5 -31,-0.3 -0.634 13.3-170.6 -79.5 124.2 26.9 4.1 19.2 89 89 A V E - D 0 56A 1 -33,-4.3 -33,-2.0 -2,-0.4 3,-0.1 -0.889 12.3-168.6-119.1 97.1 28.1 7.6 19.8 90 90 A G > - 0 0 7 -2,-0.6 3,-1.0 -35,-0.2 -39,-0.3 -0.072 35.5 -67.5 -76.1-177.5 25.2 9.9 20.7 91 91 A P T 3 S+ 0 0 54 0, 0.0 -39,-0.2 0, 0.0 -1,-0.2 -0.394 117.5 24.9 -72.6 151.1 25.2 13.6 20.9 92 92 A A T 3 S+ 0 0 17 -41,-3.8 2,-0.6 1,-0.2 -40,-0.1 0.678 90.7 129.2 70.3 19.5 27.1 15.3 23.6 93 93 A V < - 0 0 17 -3,-1.0 -42,-0.3 -42,-0.3 -1,-0.2 -0.922 52.1-142.3-110.2 120.7 29.4 12.4 23.8 94 94 A W E - P 0 70D 10 -24,-2.5 -24,-1.7 -2,-0.6 2,-0.3 -0.542 26.2-171.0 -78.5 144.5 33.1 13.1 23.7 95 95 A H E -NP 49 69D 7 -46,-2.5 -47,-1.7 -2,-0.2 -46,-1.4 -0.990 20.5-177.0-146.6 156.9 35.2 10.7 21.8 96 96 A E E -NP 47 68D 34 -28,-1.7 -28,-2.3 -2,-0.3 2,-0.5 -0.983 15.0-146.7-144.9 143.3 38.7 9.6 20.9 97 97 A M E +NP 46 67D 4 -51,-2.8 -51,-1.7 -2,-0.3 2,-0.3 -0.969 26.8 172.7-117.2 123.5 40.2 6.8 18.6 98 98 A H E + P 0 66D 27 -32,-4.6 -32,-2.8 -2,-0.5 -55,-0.0 -0.787 45.4 20.2-127.9 171.3 43.4 5.2 19.6 99 99 A D - 0 0 105 -2,-0.3 2,-0.4 -34,-0.2 -1,-0.2 0.823 63.9-168.2 36.6 61.7 45.8 2.4 18.7 100 100 A F - 0 0 37 -58,-0.2 -35,-0.2 -35,-0.2 -1,-0.2 -0.585 22.3-124.0 -73.0 126.3 44.7 1.9 15.1 101 101 A S > - 0 0 28 -37,-2.6 3,-1.8 -2,-0.4 -61,-0.3 -0.299 25.0-108.3 -66.4 162.0 46.2 -1.4 13.9 102 102 A S T 3 S+ 0 0 117 1,-0.3 -62,-0.2 -63,-0.1 -1,-0.1 0.837 123.1 45.3 -58.6 -33.3 48.4 -1.0 10.7 103 103 A D T 3 S+ 0 0 85 -64,-0.1 -1,-0.3 -65,-0.1 -2,-0.1 0.141 90.5 142.6 -96.7 16.1 45.6 -2.8 8.8 104 104 A C < + 0 0 2 -3,-1.8 -65,-0.6 -40,-0.1 -64,-0.4 -0.272 27.5 179.1 -66.2 142.6 42.8 -0.8 10.4 105 105 A V E -BE 38 62A 1 -43,-1.8 -44,-1.5 -67,-0.2 -43,-1.0 -0.935 8.0-169.9-143.2 111.1 39.8 0.4 8.6 106 106 A M E -BE 37 60A 0 -69,-2.6 -69,-2.3 -2,-0.4 2,-0.3 -0.904 3.6-163.8-110.6 127.1 37.3 2.3 10.6 107 107 A M E -BE 36 59A 0 -48,-3.9 -48,-2.7 -2,-0.6 2,-0.4 -0.795 1.0-159.2-108.9 153.6 33.9 3.0 9.3 108 108 A V E -BE 35 58A 0 -73,-2.5 -73,-2.1 -2,-0.3 2,-0.5 -0.942 8.1-157.2-140.7 121.5 31.5 5.6 10.5 109 109 A L E -BE 34 57A 0 -52,-2.4 -52,-1.5 -2,-0.4 2,-0.4 -0.771 21.2-171.0 -91.2 127.4 27.8 5.9 10.1 110 110 A A E -BE 33 56A 0 -77,-2.5 -78,-3.2 -2,-0.5 -77,-1.8 -0.950 29.4-141.4-127.4 148.1 26.5 9.4 10.6 111 111 A S S S+ 0 0 16 -56,-1.9 2,-0.3 -2,-0.4 -81,-0.1 0.582 84.6 19.4 -74.6 -20.2 23.0 10.9 10.8 112 112 A D S S- 0 0 75 -57,-0.3 -79,-0.2 -79,-0.1 -80,-0.1 -0.967 88.3 -77.0-151.3 168.1 23.9 13.9 8.9 113 113 A Y - 0 0 61 -2,-0.3 -80,-0.1 1,-0.2 -2,-0.1 -0.073 64.7 -76.7 -59.8 161.8 26.3 15.6 6.5 114 114 A Y + 0 0 97 -4,-0.1 2,-0.2 2,-0.0 -1,-0.2 -0.344 57.0 171.2 -61.0 142.8 29.7 16.9 7.5 115 115 A D > - 0 0 77 -3,-0.1 3,-1.9 1,-0.1 4,-0.1 -0.732 27.7-161.6-163.9 105.9 29.3 20.2 9.4 116 116 A E G > S+ 0 0 145 1,-0.3 3,-1.3 -2,-0.2 -1,-0.1 0.786 90.9 67.2 -54.7 -35.9 32.2 22.0 11.2 117 117 A T G 3 S+ 0 0 120 1,-0.2 -1,-0.3 3,-0.0 0, 0.0 0.505 92.9 58.1 -66.7 -10.9 29.7 24.0 13.1 118 118 A D G < S+ 0 0 20 -3,-1.9 -66,-1.1 -67,-0.1 -65,-0.3 0.303 86.3 101.5-105.2 6.3 28.4 20.9 15.1 119 119 A Y E < -Q 51 0E 48 -3,-1.3 2,-0.4 -68,-0.2 -68,-0.2 -0.566 54.3-160.8 -90.3 154.4 31.7 20.0 16.5 120 120 A I E +Q 50 0E 18 -70,-1.6 -70,-1.6 -2,-0.2 6,-0.1 -0.911 16.7 171.0-135.9 96.1 33.0 20.8 20.1 121 121 A R + 0 0 145 -2,-0.4 2,-0.6 -72,-0.2 -1,-0.1 0.551 53.0 83.1 -87.2 -11.2 36.7 20.5 19.9 122 122 A Q > - 0 0 110 1,-0.2 4,-2.5 -72,-0.1 5,-0.2 -0.870 64.0-153.9-103.4 118.3 37.4 21.8 23.4 123 123 A Y H >> S+ 0 0 81 -2,-0.6 4,-3.0 1,-0.2 3,-1.5 0.966 98.1 48.5 -46.4 -70.2 37.2 19.5 26.4 124 124 A D H 3> S+ 0 0 79 1,-0.3 4,-3.7 2,-0.2 -1,-0.2 0.852 111.8 51.1 -33.6 -53.1 36.4 22.2 28.8 125 125 A N H 3> S+ 0 0 71 2,-0.3 4,-4.2 1,-0.3 -1,-0.3 0.861 107.3 52.4 -56.9 -38.9 33.8 23.5 26.5 126 126 A F H X S+ 0 0 101 -4,-2.7 3,-1.7 1,-0.2 4,-0.6 0.957 101.4 57.5 -44.9 -76.3 24.5 23.3 31.1 133 133 A I H 3< S+ 0 0 61 -4,-1.7 -1,-0.2 1,-0.3 -2,-0.2 0.748 103.0 57.6 -22.6 -53.1 22.4 20.5 29.6 134 134 A N H 3< S+ 0 0 117 -4,-1.7 -1,-0.3 -3,-0.4 -2,-0.2 0.937 101.1 55.3 -49.1 -54.9 22.0 19.1 33.1 135 135 A L H << 0 0 143 -3,-1.7 -2,-0.2 -4,-1.6 -1,-0.2 0.929 360.0 360.0 -38.8 -78.8 20.5 22.3 34.3 136 136 A E < 0 0 206 -4,-0.6 -3,-0.1 0, 0.0 -2,-0.1 0.882 360.0 360.0 -55.9 360.0 17.8 22.2 31.6 137 !* 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 0.0 138 2 B E 0 0 186 0, 0.0 2,-0.4 0, 0.0 69,-0.1 0.000 360.0 360.0 360.0 161.3 28.9 5.0 -19.3 139 3 B N - 0 0 116 2,-0.1 73,-0.0 1,-0.0 0, 0.0 -0.994 360.0-168.9-131.7 116.5 31.7 5.0 -16.8 140 4 B K + 0 0 17 -2,-0.4 84,-2.9 2,-0.0 2,-0.3 0.353 46.5 113.6 -97.6 11.2 30.5 3.8 -13.5 141 5 B V E -I 223 0B 33 82,-0.2 2,-0.5 80,-0.0 82,-0.2 -0.619 44.9-165.0 -86.3 142.8 33.5 4.7 -11.5 142 6 B I E -I 222 0B 35 80,-1.9 80,-4.1 -2,-0.3 2,-0.8 -0.992 7.6-155.2-128.9 115.9 33.4 7.3 -8.8 143 7 B N E -I 221 0B 129 -2,-0.5 78,-0.2 78,-0.2 2,-0.1 -0.838 20.7-146.0 -94.0 106.7 36.6 8.6 -7.5 144 8 B F - 0 0 13 76,-3.4 2,-0.4 -2,-0.8 13,-0.1 -0.395 21.8-100.7 -74.9 153.0 36.0 9.9 -4.0 145 9 B K - 0 0 164 11,-0.3 11,-0.6 -2,-0.1 2,-0.4 -0.537 42.0-152.5 -73.9 124.8 37.7 12.9 -2.5 146 10 B K E -F 155 0A 78 -2,-0.4 2,-0.5 9,-0.1 9,-0.2 -0.809 6.2-150.0-104.4 141.3 40.4 11.7 -0.2 147 11 B I E -F 154 0A 83 7,-2.2 7,-1.1 -2,-0.4 2,-0.4 -0.904 17.1-166.5-109.7 130.6 41.9 13.5 2.8 148 12 B I E +F 153 0A 120 -2,-0.5 2,-0.3 5,-0.2 5,-0.2 -0.952 19.1 133.7-128.1 142.1 45.5 13.0 3.8 149 13 B D E > -F 152 0A 62 3,-1.7 3,-0.6 -2,-0.4 -2,-0.0 -0.889 68.2 -72.2-156.8-176.7 47.6 13.7 6.8 150 14 B S T 3 S+ 0 0 88 -2,-0.3 -109,-0.1 1,-0.2 -106,-0.1 0.807 125.4 56.0 -55.9 -32.4 50.2 12.3 9.2 151 15 B R T 3 S- 0 0 79 1,-0.2 -110,-2.0 -111,-0.1 2,-0.3 0.775 115.5 -93.0 -72.9 -35.2 47.4 10.2 10.7 152 16 B G E < - 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