==== 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 2PAM . 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) . 13089.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 189 70.3 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 . 113 42.0 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 . 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 . 26 9.7 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 . 22 8.2 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 1 0 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 3 5 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 . 1 0 1 1 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 0 210 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -57.3 -1.5 37.0 76.8 2 3 A N + 0 0 122 85,-0.1 3,-0.0 3,-0.0 0, 0.0 0.592 360.0 30.0-112.2 -26.6 1.9 38.3 75.7 3 4 A K S S+ 0 0 59 83,-0.1 84,-3.5 85,-0.0 2,-0.3 0.783 101.8 81.7-101.6 -41.5 2.7 35.2 73.7 4 5 A V E -A 86 0A 46 82,-0.2 2,-0.5 80,-0.0 82,-0.2 -0.547 62.8-156.0 -75.7 132.0 -0.7 33.8 72.5 5 6 A I E -A 85 0A 30 80,-3.5 80,-2.9 -2,-0.3 2,-0.8 -0.937 10.1-163.0-119.8 123.7 -2.1 35.4 69.4 6 7 A N E -A 84 0A 128 -2,-0.5 2,-0.2 78,-0.2 78,-0.2 -0.875 16.1-159.4-101.6 104.8 -5.7 35.5 68.5 7 8 A F - 0 0 12 76,-2.9 2,-0.5 -2,-0.8 13,-0.1 -0.626 27.0-105.6 -84.5 147.1 -6.0 36.4 64.9 8 9 A K - 0 0 164 -2,-0.2 11,-0.6 11,-0.2 2,-0.3 -0.607 41.0-158.7 -74.4 121.4 -9.3 37.8 63.5 9 10 A K E -G 18 0B 88 -2,-0.5 2,-0.4 9,-0.1 9,-0.2 -0.789 4.8-147.6-104.6 146.1 -11.0 35.0 61.6 10 11 A I E -G 17 0B 74 7,-2.4 7,-1.2 -2,-0.3 2,-0.4 -0.942 12.0-166.8-116.2 133.3 -13.6 35.5 58.9 11 12 A I E +G 16 0B 113 -2,-0.4 2,-0.3 5,-0.2 5,-0.2 -0.972 15.5 152.0-129.2 134.9 -16.4 33.0 58.2 12 13 A D E > -G 15 0B 56 3,-2.0 3,-1.0 -2,-0.4 -2,-0.0 -0.833 63.0 -79.4-142.2 175.7 -18.9 32.7 55.3 13 14 A S T 3 S+ 0 0 89 1,-0.3 166,-0.1 -2,-0.3 3,-0.1 0.735 129.0 52.0 -50.4 -28.1 -20.9 30.0 53.5 14 15 A R T 3 S- 0 0 66 1,-0.2 162,-2.8 161,-0.1 2,-0.3 0.744 117.4 -90.5 -82.7 -34.4 -17.6 29.1 51.7 15 16 A G E < -G 12 0B 3 -3,-1.0 -3,-2.0 160,-0.3 2,-0.3 -0.999 50.5 -44.8 156.6-153.8 -15.2 28.7 54.7 16 17 A S E -GH 11 173B 6 157,-3.5 157,-1.6 -2,-0.3 2,-0.3 -0.773 38.5-172.9-116.1 162.9 -12.7 30.5 56.9 17 18 A L E -GH 10 172B 49 -7,-1.2 -7,-2.4 -2,-0.3 2,-0.4 -0.956 5.6-172.3-158.7 136.8 -10.0 32.9 56.3 18 19 A V E -GH 9 171B 0 153,-2.1 153,-2.4 -2,-0.3 2,-0.4 -0.993 5.4-165.3-132.4 136.6 -7.3 34.5 58.3 19 20 A A E - H 0 170B 31 -11,-0.6 2,-0.5 -2,-0.4 151,-0.3 -0.976 2.7-164.7-124.6 133.5 -4.9 37.2 57.3 20 21 A I E - H 0 169B 0 149,-4.4 149,-3.1 -2,-0.4 2,-0.5 -0.958 9.2-160.0-114.0 132.0 -1.8 38.1 59.0 21 22 A E E >>> - H 0 168B 31 -2,-0.5 3,-2.6 147,-0.2 4,-1.5 -0.957 29.4-105.0-120.5 117.1 -0.3 41.5 58.1 22 23 A E B 345S-m 26 0C 23 145,-1.7 7,-0.2 -2,-0.5 226,-0.1 -0.002 103.7 -3.1 -38.6 115.7 3.4 42.2 58.8 23 24 A N T 345S+ 0 0 86 3,-1.3 -1,-0.3 5,-1.0 6,-0.1 0.746 124.4 79.9 69.5 20.2 3.6 44.6 61.8 24 25 A K T <45S+ 0 0 133 -3,-2.6 -2,-0.2 4,-0.2 -1,-0.1 0.585 115.5 2.1-119.7 -66.7 -0.1 44.8 61.9 25 26 A N T <5S+ 0 0 54 -4,-1.5 -3,-0.1 1,-0.1 -5,-0.0 0.347 134.0 56.8-107.4 13.6 -1.2 41.7 63.7 26 27 A I B - 0 0 31 3,-0.2 3,-3.1 1,-0.1 -22,-0.3 -0.966 64.6-144.6-139.1 118.6 -6.7 26.4 65.4 82 83 A P T 3 S+ 0 0 15 0, 0.0 -1,-0.1 0, 0.0 -22,-0.1 0.806 99.8 67.8 -50.9 -26.2 -5.4 28.1 62.4 83 84 A A T 3 S+ 0 0 12 -24,-0.1 -76,-2.9 -77,-0.1 2,-0.5 0.495 89.1 80.1 -75.0 -1.1 -6.7 31.3 64.0 84 85 A V E < -A 6 0A 30 -3,-3.1 -25,-0.6 -78,-0.2 2,-0.3 -0.927 56.1-173.8-116.6 132.2 -4.1 31.1 66.7 85 86 A G E -AD 5 58A 0 -80,-2.9 -80,-3.5 -2,-0.5 2,-0.5 -0.861 13.9-144.3-117.3 150.8 -0.5 32.2 66.5 86 87 A L E -AD 4 57A 4 -29,-2.3 -29,-2.5 -2,-0.3 2,-0.7 -0.961 14.1-136.2-120.3 125.3 2.1 31.7 69.1 87 88 A Y E - D 0 56A 34 -84,-3.5 2,-0.6 -2,-0.5 -31,-0.2 -0.721 19.1-176.5 -89.6 119.8 4.8 34.3 69.6 88 89 A V E - D 0 55A 2 -33,-2.5 -33,-3.4 -2,-0.7 3,-0.1 -0.940 13.4-165.4-114.0 107.3 8.3 33.1 70.1 89 90 A G > - 0 0 8 -2,-0.6 3,-0.7 -35,-0.2 -39,-0.3 -0.303 34.1 -74.8 -86.8 172.4 10.7 35.9 70.8 90 91 A P T 3 S+ 0 0 51 0, 0.0 -39,-0.2 0, 0.0 -1,-0.2 -0.324 118.7 31.1 -65.6 152.2 14.4 36.0 70.6 91 92 A A T 3 S+ 0 0 23 -41,-4.0 2,-0.5 1,-0.2 -40,-0.1 0.829 91.5 126.5 68.0 32.8 16.0 34.2 73.5 92 93 A V < - 0 0 24 -3,-0.7 -42,-0.3 -42,-0.3 -22,-0.2 -0.941 54.1-138.2-130.1 117.4 13.2 31.8 73.8 93 94 A W E - P 0 69D 10 -24,-2.5 -24,-1.6 -2,-0.5 2,-0.3 -0.397 28.4-167.8 -66.8 143.3 13.7 28.0 73.8 94 95 A H E -NP 48 68D 4 -46,-2.8 -47,-2.5 -26,-0.2 -46,-1.2 -0.981 18.0-174.6-143.2 153.1 11.2 26.0 71.9 95 96 A E E -NP 46 67D 33 -28,-1.8 -28,-1.9 -2,-0.3 2,-0.6 -0.998 13.5-151.7-145.9 138.2 9.9 22.6 71.2 96 97 A M E +NP 45 66D 4 -51,-3.0 -51,-2.3 -2,-0.4 2,-0.3 -0.937 28.3 171.2-113.8 109.1 7.5 21.1 68.9 97 98 A H E + P 0 65D 28 -32,-4.6 -32,-3.6 -2,-0.6 -54,-0.0 -0.778 45.3 18.4-117.7 164.1 5.8 18.0 70.2 98 99 A D - 0 0 107 -2,-0.3 2,-0.5 -34,-0.2 -1,-0.2 0.828 62.6-165.5 48.3 56.4 3.0 15.7 69.2 99 100 A F - 0 0 41 -3,-0.2 -35,-0.2 -58,-0.2 -1,-0.2 -0.508 19.6-129.1 -70.4 120.3 2.4 16.4 65.6 100 101 A S > - 0 0 28 -37,-2.8 3,-2.8 -2,-0.5 -61,-0.2 -0.368 28.7-106.9 -63.9 150.2 -0.9 14.9 64.5 101 102 A S T 3 S+ 0 0 103 1,-0.3 -62,-0.1 -63,-0.1 -1,-0.1 0.757 121.7 42.5 -46.2 -32.8 -0.5 12.9 61.4 102 103 A D T 3 S+ 0 0 78 -64,-0.1 -1,-0.3 -65,-0.1 2,-0.1 0.194 86.7 136.9-103.2 13.8 -2.3 15.6 59.4 103 104 A C < - 0 0 2 -3,-2.8 -64,-0.5 -40,-0.2 2,-0.5 -0.367 32.1-172.3 -70.1 139.9 -0.6 18.5 61.0 104 105 A V E - E 0 61A 3 -43,-1.9 -43,-1.5 -67,-0.1 -44,-1.3 -0.999 9.4-167.7-127.6 120.9 0.7 21.4 59.0 105 106 A M E -BE 36 59A 0 -69,-2.4 -69,-3.2 -2,-0.5 2,-0.3 -0.972 1.5-167.5-119.1 130.8 2.7 23.8 61.0 106 107 A M E -BE 35 58A 0 -48,-2.8 -48,-2.8 -2,-0.5 2,-0.4 -0.865 3.3-164.2-114.8 149.7 3.6 27.2 59.7 107 108 A V E -BE 34 57A 0 -73,-3.6 -73,-2.2 -2,-0.3 2,-0.6 -0.985 9.3-152.2-135.5 125.1 6.1 29.7 61.0 108 109 A L E -BE 33 56A 0 -52,-2.4 -52,-1.1 -2,-0.4 2,-0.4 -0.848 24.1-161.0 -97.2 124.0 6.4 33.4 60.2 109 110 A A E -BE 32 55A 0 -77,-2.8 -78,-3.0 -2,-0.6 -77,-2.0 -0.869 27.0-146.0-114.9 146.2 10.0 34.6 60.5 110 111 A S S S+ 0 0 23 -56,-1.7 2,-0.3 -2,-0.4 -81,-0.1 0.602 85.0 16.2 -74.4 -19.8 11.5 38.0 60.9 111 112 A D S S- 0 0 70 -57,-0.2 -80,-0.2 -79,-0.1 -79,-0.1 -0.937 88.0 -78.5-150.1 173.2 14.6 37.0 59.0 112 113 A Y - 0 0 50 -2,-0.3 -80,-0.1 1,-0.2 -59,-0.1 -0.178 63.9 -77.1 -69.0 163.9 16.2 34.5 56.6 113 114 A Y + 0 0 98 -4,-0.1 -1,-0.2 2,-0.0 2,-0.1 -0.301 56.2 168.2 -61.7 144.1 17.4 31.2 57.7 114 115 A D > - 0 0 74 -3,-0.1 3,-2.2 1,-0.1 4,-0.3 -0.542 28.4-157.5-166.7 94.0 20.8 31.5 59.5 115 116 A E G > S+ 0 0 108 1,-0.3 3,-0.6 2,-0.2 -1,-0.1 0.598 91.9 66.6 -46.6 -21.8 22.4 28.6 61.5 116 117 A T G 3 S+ 0 0 99 1,-0.2 -1,-0.3 3,-0.0 -66,-0.0 0.270 89.4 63.9 -87.7 10.8 24.5 31.0 63.4 117 118 A D G < S+ 0 0 14 -3,-2.2 -66,-3.4 -66,-0.1 -1,-0.2 0.507 86.2 103.3-106.6 -6.8 21.4 32.5 65.2 118 119 A Y E < -Q 50 0E 52 -3,-0.6 2,-0.5 -4,-0.3 -68,-0.2 -0.388 53.6-163.8 -77.7 148.0 20.7 29.3 66.9 119 120 A I E +Q 49 0E 17 -70,-2.3 -70,-1.8 -2,-0.1 -3,-0.0 -0.941 22.1 165.5-130.3 95.9 21.2 28.2 70.4 120 121 A R + 0 0 138 -2,-0.5 2,-0.5 -72,-0.2 3,-0.1 0.433 51.4 78.7 -98.3 -2.0 20.8 24.4 70.1 121 122 A Q > - 0 0 105 1,-0.2 4,-3.0 -72,-0.1 5,-0.2 -0.930 69.2-147.6-111.7 121.9 22.3 23.5 73.4 122 123 A Y H > S+ 0 0 90 -2,-0.5 4,-3.6 1,-0.2 5,-0.2 0.928 98.1 50.0 -52.2 -49.9 20.1 23.9 76.5 123 124 A D H > S+ 0 0 90 2,-0.2 4,-3.9 1,-0.2 5,-0.2 0.951 112.1 45.6 -56.8 -51.0 23.0 24.6 78.8 124 125 A N H > S+ 0 0 76 2,-0.2 4,-5.9 1,-0.2 5,-0.3 0.941 112.6 54.1 -55.3 -43.0 24.4 27.3 76.5 125 126 A F H X S+ 0 0 0 -4,-3.0 4,-2.2 2,-0.2 -2,-0.2 0.973 111.5 42.8 -52.0 -59.5 20.9 28.6 76.2 126 127 A K H >X S+ 0 0 77 -4,-3.6 4,-2.2 1,-0.2 3,-0.6 0.943 117.0 48.6 -48.8 -54.5 20.6 28.8 80.0 127 128 A K H 3X S+ 0 0 142 -4,-3.9 4,-2.5 1,-0.3 5,-0.3 0.927 107.1 55.4 -47.7 -55.7 24.1 30.3 80.1 128 129 A Y H 3X S+ 0 0 63 -4,-5.9 4,-1.9 -5,-0.2 -1,-0.3 0.856 108.8 49.8 -47.5 -40.4 23.2 32.7 77.4 129 130 A I H -F 151 0A 63 3,-1.8 3,-1.0 -2,-0.4 -2,-0.0 -0.874 69.8 -69.2-156.2-176.6 14.0 13.3 57.3 149 14 B S T 3 S+ 0 0 74 -2,-0.3 -109,-0.1 1,-0.3 -106,-0.1 0.699 126.5 59.6 -56.3 -22.0 12.4 10.9 59.7 150 15 B R T 3 S- 0 0 82 1,-0.2 -110,-1.7 -111,-0.1 2,-0.3 0.840 113.6-102.2 -78.1 -36.0 10.5 13.8 61.1 151 16 B G E < - 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