==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 01-APR-07 2PDO . COMPND 2 MOLECULE: ACETYLTRANSFERASE YPEA; . SOURCE 2 ORGANISM_SCIENTIFIC: SHIGELLA FLEXNERI 2A; . AUTHOR Y.KIM,H.LI,D.HOLZLE,A.JOACHIMIAK,MIDWEST CENTER FOR STRUCTUR . 1122 8 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 50268.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 789 70.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 17 1.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 264 23.5 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 19 1.7 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 . 71 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 107 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 296 26.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 24 2.1 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 8 7 9 0 0 0 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 7 1 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 . 3 8 0 6 2 16 8 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 . 0 0 0 0 0 8 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 0 A A 0 0 88 0, 0.0 51,-0.6 0, 0.0 52,-0.3 0.000 360.0 360.0 360.0 76.6 33.9 20.0 64.5 2 1 A X E +A 51 0A 65 49,-0.2 2,-0.3 50,-0.1 49,-0.2 -0.498 360.0 176.4 -75.2 138.0 31.2 19.0 61.9 3 2 A E E -A 50 0A 115 47,-2.0 47,-2.8 -2,-0.2 2,-0.5 -0.981 20.7-149.6-146.0 127.2 27.6 20.2 62.4 4 3 A I E +A 49 0A 21 -2,-0.3 2,-0.3 45,-0.2 45,-0.2 -0.852 33.9 153.1 -95.0 127.8 24.4 19.8 60.2 5 4 A R E -A 48 0A 38 43,-2.1 43,-2.9 -2,-0.5 2,-0.3 -0.907 46.7 -75.2-144.0 173.1 22.0 22.6 60.5 6 5 A V E -A 47 0A 43 -2,-0.3 41,-0.2 41,-0.2 38,-0.1 -0.551 57.0 -94.8 -73.8 136.7 19.3 24.3 58.4 7 6 A F - 0 0 7 39,-3.1 2,-0.3 36,-0.4 -1,-0.1 -0.153 41.5-159.2 -46.2 133.8 20.2 26.7 55.6 8 7 A R > - 0 0 124 1,-0.1 3,-2.2 -3,-0.1 4,-0.3 -0.889 31.1-112.7-119.7 147.0 20.4 30.4 56.5 9 8 A Q G > S+ 0 0 55 -2,-0.3 3,-2.0 1,-0.3 4,-0.2 0.851 116.9 61.8 -43.7 -44.3 20.3 33.5 54.2 10 9 A E G 3 S+ 0 0 96 1,-0.3 3,-0.4 2,-0.1 4,-0.3 0.747 95.4 61.6 -52.0 -30.6 24.0 34.2 55.1 11 10 A D G <> S+ 0 0 4 -3,-2.2 4,-2.1 1,-0.2 -1,-0.3 0.492 76.4 106.4 -75.6 -3.3 24.9 30.8 53.5 12 11 A F H <> S+ 0 0 8 -3,-2.0 4,-1.6 -4,-0.3 -1,-0.2 0.850 84.0 28.9 -53.7 -56.1 23.6 32.0 50.2 13 12 A E H > S+ 0 0 92 -3,-0.4 4,-2.3 1,-0.2 -1,-0.2 0.756 117.0 58.9 -82.2 -23.7 26.8 32.6 48.1 14 13 A E H > S+ 0 0 81 -4,-0.3 4,-2.3 2,-0.2 -1,-0.2 0.858 107.1 48.5 -63.3 -37.3 28.9 30.0 49.9 15 14 A V H X S+ 0 0 0 -4,-2.1 4,-2.9 2,-0.2 -2,-0.2 0.931 110.4 49.7 -74.8 -43.7 26.4 27.4 48.9 16 15 A I H X S+ 0 0 9 -4,-1.6 4,-2.3 -5,-0.2 -2,-0.2 0.949 111.2 50.1 -57.0 -54.8 26.4 28.5 45.3 17 16 A T H X S+ 0 0 66 -4,-2.3 4,-2.7 1,-0.2 -2,-0.2 0.904 110.8 49.3 -44.2 -50.7 30.2 28.5 45.3 18 17 A L H X S+ 0 0 5 -4,-2.3 4,-1.8 2,-0.2 -2,-0.2 0.920 108.3 53.2 -60.4 -46.5 30.1 24.9 46.8 19 18 A W H <>S+ 0 0 0 -4,-2.9 5,-3.1 1,-0.2 6,-0.5 0.874 111.1 48.0 -53.3 -41.9 27.6 23.8 44.1 20 19 A E H ><5S+ 0 0 114 -4,-2.3 3,-2.2 3,-0.2 -2,-0.2 0.965 112.4 47.2 -59.1 -55.0 30.0 25.1 41.5 21 20 A R H 3<5S+ 0 0 142 -4,-2.7 -2,-0.2 1,-0.3 -1,-0.2 0.718 111.2 52.8 -65.3 -20.7 33.0 23.4 43.1 22 21 A C T 3<5S- 0 0 17 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.296 113.1-119.9 -96.7 9.4 30.9 20.2 43.3 23 22 A D T < 5S+ 0 0 103 -3,-2.2 -3,-0.2 -5,-0.1 -2,-0.1 0.921 74.4 129.4 48.8 51.0 30.1 20.3 39.6 24 23 A L < + 0 0 51 -5,-3.1 -4,-0.2 -6,-0.1 2,-0.2 0.535 32.0 101.4-108.3 -10.2 26.4 20.5 40.4 25 24 A L - 0 0 48 -6,-0.5 5,-0.1 -5,-0.2 3,-0.0 -0.486 46.7-168.7 -82.0 145.7 25.1 23.5 38.4 26 25 A R B > -G 29 0B 73 3,-0.6 3,-2.0 -2,-0.2 1084,-0.1 -0.991 30.3-125.0-133.7 144.1 23.3 23.1 35.2 27 26 A P T 3 S+ 0 0 97 0, 0.0 -1,-0.1 0, 0.0 1083,-0.0 0.759 110.4 55.4 -63.3 -20.1 22.5 25.9 32.8 28 27 A W T 3 S+ 0 0 101 1,-0.1 111,-0.7 112,-0.1 2,-0.5 0.467 101.2 63.1 -90.2 -4.9 18.8 25.1 32.9 29 28 A N B < S-G 26 0B 22 -3,-2.0 -3,-0.6 109,-0.1 -1,-0.1 -0.937 76.1-149.8-118.6 108.3 18.5 25.3 36.7 30 29 A D > - 0 0 30 -2,-0.5 4,-2.9 1,-0.2 5,-0.2 -0.657 6.9-155.6 -76.9 113.1 19.3 28.9 38.1 31 30 A P H > S+ 0 0 22 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.754 91.8 52.8 -67.2 -24.9 20.8 28.1 41.5 32 31 A E H > S+ 0 0 49 2,-0.2 4,-3.1 3,-0.2 5,-0.2 0.945 112.3 45.8 -67.7 -48.8 19.9 31.6 42.9 33 32 A X H > S+ 0 0 14 1,-0.2 4,-3.3 2,-0.2 5,-0.2 0.903 112.4 50.9 -62.9 -41.5 16.3 31.0 41.8 34 33 A D H X S+ 0 0 0 -4,-2.9 4,-2.1 2,-0.2 -1,-0.2 0.929 111.4 47.4 -62.6 -43.4 16.3 27.5 43.2 35 34 A I H X S+ 0 0 0 -4,-2.0 4,-2.1 -5,-0.2 -2,-0.2 0.943 115.5 46.5 -56.7 -49.6 17.6 28.8 46.6 36 35 A E H X S+ 0 0 5 -4,-3.1 4,-2.2 2,-0.2 -2,-0.2 0.889 109.7 53.1 -62.0 -40.7 14.9 31.5 46.4 37 36 A R H X S+ 0 0 1 -4,-3.3 4,-1.6 1,-0.2 -1,-0.2 0.935 112.0 47.3 -56.7 -44.0 12.2 29.0 45.5 38 37 A K H X S+ 0 0 4 -4,-2.1 4,-2.8 -5,-0.2 -2,-0.2 0.896 111.5 48.5 -70.6 -40.8 13.2 26.9 48.5 39 38 A X H < S+ 0 0 49 -4,-2.1 4,-0.3 1,-0.2 -1,-0.2 0.810 111.9 49.4 -66.2 -39.4 13.3 29.9 50.9 40 39 A N H < S+ 0 0 70 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.806 118.7 40.1 -68.9 -31.7 9.9 31.1 49.8 41 40 A H H < S- 0 0 60 -4,-1.6 -2,-0.2 -5,-0.2 -3,-0.2 0.953 133.4 -50.2 -84.4 -58.8 8.4 27.6 50.2 42 41 A D < - 0 0 55 -4,-2.8 3,-0.5 -5,-0.1 -2,-0.1 -0.478 42.1-166.7 174.3 111.2 10.0 26.1 53.4 43 42 A V > + 0 0 45 -4,-0.3 3,-1.7 1,-0.2 -36,-0.4 0.473 64.5 100.2 -87.1 -4.3 13.7 26.1 54.2 44 43 A S T 3 S+ 0 0 31 1,-0.3 -1,-0.2 -38,-0.1 18,-0.1 0.640 86.1 42.7 -64.9 -17.6 13.6 23.6 57.1 45 44 A L T 3 S+ 0 0 2 -3,-0.5 16,-2.4 16,-0.2 2,-1.1 0.403 87.6 101.5-104.1 -1.2 14.7 20.5 55.0 46 45 A F E < - B 0 60A 0 -3,-1.7 -39,-3.1 14,-0.3 2,-0.3 -0.748 63.5-168.5 -87.3 102.8 17.4 22.5 53.2 47 46 A L E -AB 6 59A 0 12,-3.2 12,-2.0 -2,-1.1 2,-0.3 -0.685 16.7-169.1-101.1 146.2 20.4 21.3 55.1 48 47 A V E -AB 5 58A 0 -43,-2.9 -43,-2.1 -2,-0.3 2,-0.5 -0.940 14.4-142.5-124.6 159.7 24.0 22.4 55.3 49 48 A A E -AB 4 57A 0 8,-2.6 7,-3.0 -2,-0.3 8,-0.8 -0.972 18.7-165.6-119.0 117.2 27.1 20.8 56.8 50 49 A E E -AB 3 55A 41 -47,-2.8 -47,-2.0 -2,-0.5 2,-0.4 -0.912 9.8-173.9-109.2 138.2 29.6 23.2 58.4 51 50 A V E > S-AB 2 54A 3 3,-2.7 3,-1.7 -2,-0.4 -49,-0.2 -0.996 79.7 -17.3-128.1 118.2 33.2 22.3 59.4 52 51 A N T 3 S- 0 0 139 -51,-0.6 -1,-0.1 -2,-0.4 3,-0.1 0.892 129.8 -50.0 45.5 51.2 35.0 25.0 61.3 53 52 A G T 3 S+ 0 0 63 -52,-0.3 2,-0.3 1,-0.2 -1,-0.3 0.108 117.3 112.5 84.0 -23.8 32.5 27.7 60.3 54 53 A E E < -B 51 0A 99 -3,-1.7 -3,-2.7 2,-0.0 2,-0.6 -0.666 68.0-129.2 -85.1 132.5 32.8 26.8 56.6 55 54 A V E +B 50 0A 13 -2,-0.3 -5,-0.3 -5,-0.2 3,-0.1 -0.734 37.8 160.9 -78.0 118.8 29.8 25.2 54.7 56 55 A V E + 0 0 0 -7,-3.0 20,-2.5 -2,-0.6 2,-0.3 0.210 56.2 31.5-127.1 13.0 31.2 22.1 53.0 57 56 A G E -BC 49 75A 0 -8,-0.8 -8,-2.6 18,-0.2 2,-0.3 -0.958 56.4-175.0-165.7 151.8 28.0 20.1 52.2 58 57 A T E -BC 48 74A 0 16,-2.2 16,-1.8 -2,-0.3 2,-0.3 -0.982 12.2-174.9-142.1 156.4 24.4 20.5 51.4 59 58 A V E -B 47 0A 0 -12,-2.0 -12,-3.2 -2,-0.3 2,-1.4 -0.877 17.7-150.5-144.4 125.8 21.2 18.6 50.8 60 59 A X E -BC 46 71A 0 11,-2.8 11,-1.7 -2,-0.3 -14,-0.3 -0.737 29.9-174.1 -88.3 87.3 18.0 20.3 49.7 61 60 A G E + C 0 70A 0 -16,-2.4 2,-0.3 -2,-1.4 -16,-0.2 -0.219 4.4 178.6 -74.9 176.1 15.6 18.0 51.3 62 61 A G E - C 0 69A 1 7,-1.1 7,-2.1 -18,-0.1 2,-0.3 -0.985 21.7-157.5-172.8 159.4 11.8 18.2 50.8 63 62 A Y E - C 0 68A 11 -2,-0.3 5,-0.2 5,-0.3 140,-0.1 -0.981 4.6-172.2-151.2 143.5 8.4 16.8 51.5 64 63 A D - 0 0 6 3,-1.4 118,-0.1 -2,-0.3 139,-0.1 0.278 62.4 -89.8-122.6 11.4 5.2 17.2 49.6 65 64 A G S S+ 0 0 0 2,-0.1 116,-0.1 116,-0.1 115,-0.1 0.426 123.7 36.9 90.6 -1.1 2.7 15.6 51.9 66 65 A H S S+ 0 0 6 1,-0.4 2,-0.4 111,-0.1 37,-0.2 0.407 119.0 26.8-141.5 -44.4 3.2 12.1 50.4 67 66 A R - 0 0 11 35,-0.1 -3,-1.4 34,-0.1 -1,-0.4 -0.982 64.1-135.0-132.4 142.6 6.9 11.7 49.5 68 67 A G E -Cd 63 104A 2 35,-3.3 37,-2.5 -2,-0.4 2,-0.3 -0.618 26.4-166.8 -92.8 158.0 10.2 13.2 50.6 69 68 A S E -C 62 0A 10 -7,-2.1 -7,-1.1 -2,-0.2 2,-0.3 -0.869 12.9-156.8-140.2 162.9 12.8 14.3 48.2 70 69 A A E +C 61 0A 8 35,-0.5 37,-0.3 -2,-0.3 2,-0.3 -0.944 16.0 163.6-151.0 132.6 16.4 15.4 47.9 71 70 A Y E +C 60 0A 51 -11,-1.7 -11,-2.8 -2,-0.3 -2,-0.0 -0.844 57.6 32.4-132.5 170.6 18.3 17.5 45.4 72 71 A Y E + 0 0 23 -2,-0.3 2,-0.8 1,-0.2 -1,-0.1 0.846 65.1 174.2 48.1 45.9 21.7 19.3 45.4 73 72 A L E + 0 0 35 -14,-0.2 2,-0.4 -3,-0.1 -14,-0.2 -0.732 14.9 152.2 -79.1 113.8 23.6 16.8 47.5 74 73 A G E -C 58 0A 7 -16,-1.8 -16,-2.2 -2,-0.8 2,-0.4 -0.996 31.4-167.8-145.2 149.0 27.1 17.9 47.4 75 74 A V E -C 57 0A 12 -2,-0.4 -18,-0.2 -18,-0.2 5,-0.1 -0.992 42.5-100.0-134.1 131.5 30.2 17.6 49.6 76 75 A H > - 0 0 16 -20,-2.5 3,-3.2 -2,-0.4 4,-0.2 -0.275 32.6-120.2 -48.8 129.0 33.3 19.7 48.9 77 76 A P G > S+ 0 0 51 0, 0.0 3,-0.9 0, 0.0 -1,-0.1 0.809 114.3 53.2 -42.7 -34.2 35.9 17.6 47.1 78 77 A E G 3 S+ 0 0 147 1,-0.2 3,-0.2 2,-0.1 -2,-0.1 0.644 106.0 52.9 -81.3 -12.0 38.3 18.3 49.9 79 78 A F G X S+ 0 0 35 -3,-3.2 3,-0.6 -23,-0.2 5,-0.3 0.152 76.9 107.1-110.7 25.6 35.9 17.1 52.6 80 79 A R T < + 0 0 144 -3,-0.9 3,-0.4 -4,-0.2 -1,-0.1 0.534 58.1 71.5 -86.1 -10.6 35.0 13.6 51.2 81 80 A G T 3 S+ 0 0 83 -3,-0.2 -1,-0.2 1,-0.2 -2,-0.1 0.442 89.1 73.4 -77.4 11.5 36.8 11.2 53.4 82 81 A R S < S- 0 0 124 -3,-0.6 -1,-0.2 0, 0.0 -2,-0.1 0.150 99.2-108.4-127.8 14.0 34.4 11.9 56.2 83 82 A G > + 0 0 39 -3,-0.4 4,-2.3 3,-0.1 5,-0.1 0.762 69.4 137.4 62.8 28.2 30.8 10.5 56.0 84 83 A I H > + 0 0 3 -5,-0.3 4,-2.3 2,-0.2 5,-0.1 0.903 69.6 46.8 -77.3 -38.7 29.4 14.0 55.4 85 84 A A H > S+ 0 0 21 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.921 114.2 50.8 -64.6 -43.7 26.9 13.0 52.7 86 85 A N H > S+ 0 0 76 1,-0.2 4,-2.6 2,-0.2 -2,-0.2 0.907 111.0 47.3 -56.9 -48.2 25.8 10.1 54.9 87 86 A A H X S+ 0 0 27 -4,-2.3 4,-1.8 2,-0.2 -1,-0.2 0.853 112.0 51.7 -61.0 -38.4 25.4 12.5 57.8 88 87 A L H X S+ 0 0 0 -4,-2.3 4,-2.1 2,-0.2 -2,-0.2 0.939 114.5 40.3 -65.2 -50.1 23.4 14.9 55.6 89 88 A L H X S+ 0 0 0 -4,-2.6 4,-2.7 2,-0.2 -2,-0.2 0.865 112.8 56.4 -66.9 -38.8 21.0 12.2 54.3 90 89 A N H X S+ 0 0 68 -4,-2.6 4,-1.7 -5,-0.2 -2,-0.2 0.908 110.8 43.1 -61.9 -39.3 20.7 10.6 57.7 91 90 A R H X S+ 0 0 105 -4,-1.8 4,-2.8 2,-0.2 -2,-0.2 0.920 112.8 51.9 -72.6 -43.1 19.6 13.8 59.3 92 91 A L H X S+ 0 0 0 -4,-2.1 4,-2.5 1,-0.2 -2,-0.2 0.935 108.2 53.0 -53.5 -50.1 17.2 14.7 56.5 93 92 A E H X S+ 0 0 11 -4,-2.7 4,-2.3 1,-0.2 -1,-0.2 0.914 110.3 46.9 -56.6 -41.8 15.7 11.2 56.9 94 93 A K H X S+ 0 0 141 -4,-1.7 4,-2.8 1,-0.2 -2,-0.2 0.917 110.9 52.0 -63.9 -41.6 15.1 11.9 60.7 95 94 A K H X S+ 0 0 52 -4,-2.8 4,-0.9 2,-0.2 -2,-0.2 0.862 110.3 48.7 -62.5 -41.6 13.7 15.3 59.9 96 95 A L H ><>S+ 0 0 0 -4,-2.5 5,-2.5 2,-0.2 3,-0.6 0.929 112.5 48.0 -61.5 -51.0 11.2 13.7 57.4 97 96 A I H ><5S+ 0 0 79 -4,-2.3 3,-2.4 1,-0.2 -2,-0.2 0.908 103.8 62.1 -51.8 -45.8 10.2 11.0 59.9 98 97 A A H 3<5S+ 0 0 90 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.796 109.2 41.6 -58.0 -28.4 9.7 13.8 62.6 99 98 A R T <<5S- 0 0 82 -4,-0.9 -1,-0.3 -3,-0.6 -2,-0.2 0.303 124.4 -99.4-103.1 15.0 7.0 15.3 60.4 100 99 A G T < 5 + 0 0 26 -3,-2.4 -3,-0.2 1,-0.2 -2,-0.1 0.685 63.7 157.3 84.1 16.6 5.3 11.9 59.4 101 100 A C < - 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