==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-FEB-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 15-JUL-11 3SXP . COMPND 2 MOLECULE: ADP-L-GLYCERO-D-MANNOHEPTOSE-6-EPIMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HELICOBACTER PYLORI; . AUTHOR M.M.SHAIK,G.ZANOTTI,L.CENDRON . 1555 15 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 62076.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1061 68.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 212 13.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 18 1.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 5 0.3 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 . 136 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 179 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 430 27.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 20 1.3 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 10 5 0 5 5 15 5 0 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 5 8 2 15 10 5 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 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 ANTIPARALLEL BRIDGES PER LADDER . 15 0 0 0 0 5 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 0 117 0, 0.0 32,-0.1 0, 0.0 31,-0.0 0.000 360.0 360.0 360.0 115.3 42.4 22.6 18.0 2 2 A R - 0 0 90 1,-0.1 3,-0.1 31,-0.1 229,-0.0 -0.276 360.0-170.4 -57.4 135.9 38.8 23.1 19.2 3 3 A Y S S+ 0 0 24 1,-0.3 2,-0.3 3,-0.1 -1,-0.1 0.428 78.1 31.0-106.8 -4.1 37.1 26.1 17.7 4 4 A I S S- 0 0 19 2,-0.2 2,-0.8 3,-0.0 -1,-0.3 -0.972 77.3-130.1-150.9 138.7 34.1 25.9 20.1 5 5 A D S S+ 0 0 154 -2,-0.3 2,-0.4 -3,-0.1 3,-0.1 -0.151 70.3 119.4 -86.2 42.9 34.1 24.7 23.7 6 6 A D - 0 0 53 -2,-0.8 -2,-0.2 1,-0.1 -3,-0.1 -0.875 58.7-148.4-106.2 141.2 31.2 22.4 23.0 7 7 A E - 0 0 67 -2,-0.4 29,-0.5 29,-0.1 30,-0.4 0.800 14.7-150.9 -76.6 -29.9 31.7 18.6 23.5 8 8 A L > + 0 0 1 28,-0.1 3,-1.4 27,-0.1 30,-0.2 0.810 31.9 173.8 58.6 31.2 29.2 17.7 20.8 9 9 A E T 3 + 0 0 94 1,-0.3 -1,-0.0 28,-0.1 -3,-0.0 0.803 65.7 9.8 -39.6 -62.1 28.8 14.7 23.0 10 10 A N T 3 S+ 0 0 108 27,-0.1 -1,-0.3 2,-0.1 2,-0.2 0.058 97.6 128.9-115.4 30.7 25.9 12.8 21.4 11 11 A Q < - 0 0 56 -3,-1.4 27,-3.6 -4,-0.1 2,-0.6 -0.554 50.1-142.4 -85.9 145.3 25.6 14.7 18.2 12 12 A T E -a 38 0A 14 -2,-0.2 74,-2.4 25,-0.2 75,-1.9 -0.940 15.4-160.2-110.0 122.8 25.6 13.1 14.8 13 13 A I E -ab 39 87A 0 25,-3.9 27,-3.1 -2,-0.6 2,-0.6 -0.906 1.4-161.1-108.1 118.2 27.4 15.1 12.1 14 14 A L E -ab 40 88A 0 73,-2.7 75,-3.4 -2,-0.6 2,-0.6 -0.864 7.3-174.7-102.3 120.7 26.7 14.5 8.5 15 15 A I E > -ab 41 89A 0 25,-2.4 27,-3.1 -2,-0.6 3,-0.7 -0.949 7.6-160.4-118.2 110.8 29.3 15.6 6.0 16 16 A T E 3 S+ab 42 90A 0 73,-1.8 75,-1.2 -2,-0.6 27,-0.2 -0.615 82.3 30.0 -85.7 148.7 28.4 15.3 2.3 17 17 A G T > S+ 0 0 9 25,-1.6 3,-2.1 -2,-0.2 6,-0.5 0.766 79.8 152.1 71.5 23.2 31.4 15.3 -0.2 18 18 A G T < + 0 0 0 24,-1.8 25,-0.2 -3,-0.7 9,-0.1 0.605 62.9 58.7 -62.7 -15.7 33.3 13.8 2.7 19 19 A A T 3 S+ 0 0 0 23,-0.3 36,-2.5 4,-0.1 39,-0.3 0.435 98.8 82.7 -92.7 -0.6 35.7 12.0 0.4 20 20 A G S <> S- 0 0 15 -3,-2.1 4,-2.2 34,-0.2 5,-0.3 -0.263 97.4 -82.8 -94.2-175.7 36.6 15.4 -1.0 21 21 A F H > S+ 0 0 16 2,-0.2 4,-1.9 1,-0.2 5,-0.2 0.965 120.0 22.7 -52.1 -79.3 39.1 18.1 0.0 22 22 A V H > S+ 0 0 23 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.876 122.5 56.9 -62.6 -38.5 37.3 20.2 2.6 23 23 A G H > S+ 0 0 0 -6,-0.5 4,-2.4 1,-0.2 -5,-0.2 0.915 109.4 44.0 -59.2 -45.8 34.8 17.5 3.6 24 24 A S H X S+ 0 0 0 -4,-2.2 4,-1.7 -7,-0.4 -1,-0.2 0.896 114.1 49.5 -67.7 -41.7 37.5 15.0 4.5 25 25 A N H X S+ 0 0 8 -4,-1.9 4,-2.0 -5,-0.3 -2,-0.2 0.913 112.4 49.3 -61.9 -41.9 39.5 17.6 6.4 26 26 A L H X S+ 0 0 2 -4,-2.6 4,-2.0 1,-0.2 5,-0.2 0.919 107.6 53.5 -62.3 -46.8 36.4 18.6 8.3 27 27 A A H X S+ 0 0 0 -4,-2.4 4,-1.7 1,-0.2 -1,-0.2 0.859 110.5 47.9 -57.5 -38.1 35.5 15.0 9.2 28 28 A F H X S+ 0 0 10 -4,-1.7 4,-2.8 2,-0.2 5,-0.3 0.865 105.5 58.4 -72.1 -37.7 39.0 14.6 10.7 29 29 A H H X S+ 0 0 7 -4,-2.0 4,-3.7 1,-0.2 5,-0.4 0.962 110.6 41.9 -56.8 -52.8 38.8 17.8 12.7 30 30 A F H X S+ 0 0 0 -4,-2.0 4,-2.3 1,-0.2 7,-0.3 0.883 112.2 56.5 -61.3 -38.9 35.6 16.5 14.5 31 31 A Q H < S+ 0 0 48 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.934 118.9 30.6 -57.9 -47.4 37.2 13.1 14.8 32 32 A E H < S+ 0 0 129 -4,-2.8 -2,-0.2 2,-0.1 -1,-0.2 0.854 130.0 34.9 -82.1 -37.6 40.2 14.6 16.6 33 33 A N H < S+ 0 0 28 -4,-3.7 -3,-0.2 -5,-0.3 -2,-0.2 0.754 128.2 29.5 -93.1 -26.9 38.7 17.6 18.4 34 34 A H >< + 0 0 0 -4,-2.3 3,-1.7 -5,-0.4 -1,-0.2 -0.539 66.0 166.6-132.7 66.9 35.2 16.3 19.3 35 35 A P T 3 S+ 0 0 94 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 0.613 73.2 63.8 -55.6 -16.8 35.7 12.6 19.7 36 36 A K T 3 S+ 0 0 94 -29,-0.5 -28,-0.1 -6,-0.1 -5,-0.1 0.789 86.3 87.4 -81.6 -27.1 32.3 12.3 21.4 37 37 A A S < S- 0 0 11 -3,-1.7 2,-0.7 -30,-0.4 -25,-0.2 -0.365 82.2-120.7 -72.7 149.7 30.4 13.4 18.2 38 38 A K E -a 12 0A 106 -27,-3.6 -25,-3.9 -30,-0.2 2,-0.7 -0.829 27.2-160.9 -92.7 116.2 29.4 10.8 15.6 39 39 A V E -a 13 0A 13 -2,-0.7 26,-1.8 -27,-0.2 2,-0.6 -0.865 10.0-178.0-102.5 114.2 31.0 11.8 12.3 40 40 A V E -ac 14 65A 2 -27,-3.1 -25,-2.4 -2,-0.7 2,-0.4 -0.949 10.4-156.7-116.1 119.9 29.3 10.2 9.3 41 41 A V E -ac 15 66A 0 24,-2.9 26,-2.2 -2,-0.6 2,-0.4 -0.787 6.4-165.5 -96.3 131.1 30.8 10.9 5.9 42 42 A L E +ac 16 67A 4 -27,-3.1 -24,-1.8 -2,-0.4 -25,-1.6 -0.959 18.7 150.3-118.9 135.4 28.8 10.7 2.7 43 43 A D E - c 0 68A 11 24,-2.4 26,-1.4 -2,-0.4 27,-0.1 -0.983 49.3-138.3-163.2 149.2 30.1 10.6 -0.9 44 44 A K - 0 0 46 -2,-0.3 690,-0.1 24,-0.2 -1,-0.1 0.874 53.5-137.0 -70.7 -41.5 29.5 9.3 -4.4 45 45 A F - 0 0 0 -3,-0.1 688,-0.2 24,-0.1 11,-0.1 0.929 45.9 -44.5 86.0 56.7 33.3 8.4 -4.5 46 46 A R - 0 0 23 1,-0.2 684,-1.3 683,-0.2 2,-0.7 0.924 52.8-152.2 61.2 101.5 35.0 9.3 -7.8 47 47 A S 0 0 22 5,-0.9 5,-0.2 3,-0.4 -1,-0.2 -0.884 360.0 360.0-108.9 100.9 33.3 8.4 -11.0 48 48 A N 0 0 116 -2,-0.7 680,-0.2 3,-0.1 -1,-0.1 0.059 360.0 360.0-160.8 360.0 35.8 7.9 -13.8 49 ! 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 50 56 A P 0 0 75 0, 0.0 -3,-0.4 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 156.6 35.7 14.4 -14.4 51 57 A S + 0 0 69 44,-0.3 44,-1.6 -5,-0.1 2,-0.6 -0.285 360.0 21.8 53.5-114.7 32.5 14.7 -12.3 52 58 A S - 0 0 19 -5,-0.2 -5,-0.9 -2,-0.2 42,-0.1 -0.755 59.2-173.0 -89.6 119.1 33.1 13.7 -8.7 53 59 A L + 0 0 24 -2,-0.6 2,-0.1 -7,-0.2 -1,-0.1 -0.124 35.6 134.7-103.4 40.5 36.7 13.9 -7.5 54 60 A G - 0 0 3 -34,-0.1 2,-0.3 137,-0.1 -34,-0.2 -0.486 33.4-168.9 -80.2 157.2 36.3 12.3 -4.1 55 61 A H > - 0 0 24 -36,-2.5 3,-2.8 -2,-0.1 4,-0.2 -0.910 31.6-135.5-157.2 125.8 38.9 9.8 -3.1 56 62 A F G > S+ 0 0 6 -2,-0.3 3,-2.2 1,-0.3 4,-0.1 0.720 100.8 74.3 -50.4 -24.3 39.2 7.2 -0.3 57 63 A K G > S+ 0 0 52 1,-0.3 3,-1.2 2,-0.2 -1,-0.3 0.820 88.3 61.5 -60.1 -28.4 42.9 8.3 0.1 58 64 A N G < S+ 0 0 9 -3,-2.8 -1,-0.3 -39,-0.3 -2,-0.2 0.513 106.2 46.0 -75.4 -5.1 41.5 11.4 1.8 59 65 A L G X S+ 0 0 3 -3,-2.2 3,-2.4 -4,-0.2 -1,-0.2 0.170 72.0 128.2-121.4 16.9 39.9 9.3 4.5 60 66 A I T < S+ 0 0 47 -3,-1.2 -2,-0.1 1,-0.3 -1,-0.1 0.787 80.5 34.7 -46.2 -40.2 42.8 7.0 5.3 61 67 A G T 3 S+ 0 0 51 -4,-0.1 2,-0.4 -3,-0.1 -1,-0.3 0.258 85.9 131.9-103.2 18.5 42.8 7.6 9.0 62 68 A F < + 0 0 15 -3,-2.4 729,-0.1 1,-0.1 -3,-0.1 -0.545 28.2 177.3 -75.8 121.4 39.0 7.9 9.4 63 69 A K + 0 0 105 -2,-0.4 -1,-0.1 2,-0.1 732,-0.1 0.480 59.1 83.1 -98.8 -6.3 37.5 5.9 12.3 64 70 A G S S- 0 0 16 1,-0.1 2,-0.3 -37,-0.1 -24,-0.2 0.295 87.5 -78.7 -76.5-151.5 33.9 7.1 11.8 65 71 A E E -c 40 0A 34 -26,-1.8 -24,-2.9 730,-0.1 2,-0.3 -0.885 32.6-143.0-123.1 157.7 31.4 5.8 9.3 66 72 A V E -c 41 0A 4 -2,-0.3 2,-0.4 722,-0.2 -24,-0.2 -0.771 4.2-159.2-115.2 155.2 30.8 6.2 5.6 67 73 A I E -c 42 0A 31 -26,-2.2 -24,-2.4 -2,-0.3 2,-1.0 -0.958 12.5-150.5-134.0 112.1 27.8 6.3 3.3 68 74 A A E +c 43 0A 3 -2,-0.4 2,-0.3 -26,-0.2 -24,-0.2 -0.741 45.4 137.7 -82.6 105.6 28.3 5.5 -0.3 69 75 A A - 0 0 7 -26,-1.4 2,-0.6 -2,-1.0 -24,-0.1 -0.996 53.2-136.6-152.8 156.0 25.6 7.6 -2.0 70 76 A D > - 0 0 32 -2,-0.3 3,-2.7 3,-0.1 7,-0.3 -0.965 19.1-146.8-113.6 114.3 24.8 9.9 -4.9 71 77 A I T 3 S+ 0 0 11 -2,-0.6 -1,-0.1 1,-0.3 44,-0.1 0.613 99.3 57.4 -58.2 -12.0 22.8 13.0 -3.7 72 78 A N T 3 S+ 0 0 57 1,-0.0 -1,-0.3 4,-0.0 3,-0.1 0.547 85.0 95.2 -93.3 -11.1 21.0 13.0 -7.0 73 79 A N X> - 0 0 59 -3,-2.7 4,-2.3 1,-0.2 3,-0.5 -0.740 64.5-155.0 -86.9 107.8 19.8 9.4 -6.5 74 80 A P H 3> S+ 0 0 61 0, 0.0 4,-2.7 0, 0.0 5,-0.2 0.854 94.1 53.2 -47.0 -44.7 16.2 9.4 -5.0 75 81 A L H 3> S+ 0 0 54 1,-0.2 4,-1.8 2,-0.2 5,-0.1 0.904 110.2 47.1 -62.3 -42.2 16.7 5.9 -3.5 76 82 A D H <> S+ 0 0 7 -3,-0.5 4,-1.6 -6,-0.2 -1,-0.2 0.900 114.0 47.4 -66.5 -40.1 19.9 7.0 -1.8 77 83 A L H X S+ 0 0 17 -4,-2.3 4,-0.8 -7,-0.3 -2,-0.2 0.886 110.9 51.9 -67.2 -37.9 18.3 10.2 -0.5 78 84 A R H < S+ 0 0 165 -4,-2.7 3,-0.4 -5,-0.3 4,-0.2 0.848 110.9 47.7 -66.6 -33.9 15.3 8.2 0.7 79 85 A R H >< S+ 0 0 47 -4,-1.8 3,-1.4 1,-0.2 4,-0.4 0.795 103.0 63.5 -75.5 -30.2 17.6 5.8 2.5 80 86 A L H >< S+ 0 0 9 -4,-1.6 3,-1.0 1,-0.3 -1,-0.2 0.721 88.7 69.3 -65.5 -24.4 19.4 8.8 4.0 81 87 A E T 3< S+ 0 0 87 -4,-0.8 -1,-0.3 -3,-0.4 -2,-0.2 0.706 86.6 67.4 -69.4 -19.0 16.2 9.8 5.8 82 88 A K T < S+ 0 0 136 -3,-1.4 2,-0.3 -4,-0.2 -1,-0.3 0.804 86.5 86.7 -68.2 -29.9 16.7 6.7 8.0 83 89 A L S < S- 0 0 37 -3,-1.0 2,-0.8 -4,-0.4 -3,-0.0 -0.565 72.0-146.6 -76.0 129.7 19.8 8.4 9.5 84 90 A H + 0 0 113 -2,-0.3 2,-0.3 2,-0.0 -3,-0.1 -0.867 28.7 168.8 -99.0 113.1 19.2 10.7 12.4 85 91 A F - 0 0 3 -2,-0.8 -72,-0.2 1,-0.1 3,-0.1 -0.930 32.2-157.5-124.9 149.7 21.7 13.5 12.2 86 92 A D S S+ 0 0 41 -74,-2.4 40,-1.5 -2,-0.3 2,-0.3 0.729 80.8 29.5 -93.8 -27.5 22.0 16.8 14.2 87 93 A Y E -bd 13 126A 17 -75,-1.9 -73,-2.7 38,-0.2 2,-0.5 -0.977 60.2-158.5-135.3 148.9 24.1 18.7 11.7 88 94 A L E -bd 14 127A 0 38,-2.2 40,-3.0 -2,-0.3 2,-0.8 -0.982 2.7-171.3-129.0 118.6 24.6 18.7 8.0 89 95 A F E -bd 15 128A 0 -75,-3.4 -73,-1.8 -2,-0.5 2,-1.2 -0.908 15.8-156.3-107.5 99.1 27.7 20.1 6.4 90 96 A H E +bd 16 129A 2 38,-1.9 40,-2.4 -2,-0.8 -73,-0.1 -0.645 37.4 143.5 -83.6 95.7 27.0 20.2 2.7 91 97 A Q + 0 0 18 -2,-1.2 2,-0.3 -75,-1.2 -74,-0.2 0.544 34.3 112.3-104.7 -13.6 30.3 20.1 0.9 92 98 A A + 0 0 16 -3,-0.2 2,-0.3 -50,-0.1 -75,-0.1 -0.454 37.6 129.9 -69.3 127.7 29.4 17.9 -2.0 93 99 A A - 0 0 38 -2,-0.3 2,-0.3 -76,-0.0 16,-0.1 -0.938 55.2 -72.0-161.4 178.0 29.4 19.5 -5.4 94 100 A V - 0 0 29 -2,-0.3 2,-0.5 11,-0.2 -42,-0.1 -0.622 44.8-109.1 -88.8 143.6 30.6 19.1 -9.0 95 101 A S > - 0 0 13 -44,-1.6 3,-0.7 -2,-0.3 -44,-0.3 -0.528 17.9-144.6 -70.5 117.6 34.3 19.6 -10.1 96 102 A D G > S+ 0 0 71 -2,-0.5 3,-1.2 1,-0.2 -1,-0.2 0.748 90.4 81.1 -54.4 -22.8 34.6 22.8 -12.2 97 103 A T G 3 S+ 0 0 72 1,-0.3 -1,-0.2 -46,-0.1 -3,-0.0 0.951 108.2 18.7 -49.3 -61.7 37.1 20.9 -14.2 98 104 A T G < S+ 0 0 42 -3,-0.7 2,-3.0 -47,-0.1 3,-0.3 0.054 81.6 141.5-100.1 24.7 34.6 19.0 -16.4 99 105 A M < + 0 0 32 -3,-1.2 55,-0.2 -4,-0.2 56,-0.1 -0.395 24.1 137.5 -70.0 77.9 31.6 21.4 -15.7 100 106 A L + 0 0 137 -2,-3.0 -1,-0.2 1,-0.1 2,-0.2 0.938 46.4 59.8 -85.1 -76.9 30.5 21.1 -19.3 101 107 A N > - 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