==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-APR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 18-JUL-11 3SZE . COMPND 2 MOLECULE: SERINE PROTEASE ESPP; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI O157:H7; . AUTHOR S.KHAN,H.S.MIAN,L.E.SANDERCOCK,K.P.BATTAILE,R.LAM,N.Y.CHIRGA . 943 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 36294.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 701 74.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 291 30.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 118 12.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 5 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 0.6 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 . 2 0.2 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 . 123 13.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 63 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 43 4.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 0.4 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 1 0 0 1 3 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 RESIDUES PER ALPHA HELIX . 2 8 17 22 3 1 2 2 2 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 7 4 1 3 4 1 0 1 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 . 6 2 1 1 0 0 1 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 56 A S 0 0 0 0, 0.0 154,-2.2 0, 0.0 2,-0.8 0.000 360.0 360.0 360.0 35.5 -71.4 -8.3 18.9 2 57 A Q E -aB 155 202A 41 200,-2.7 200,-2.2 152,-0.2 2,-0.4 -0.857 360.0-164.5 -97.0 100.1 -73.1 -10.8 16.4 3 58 A M E -aB 156 201A 0 152,-2.3 154,-2.9 -2,-0.8 2,-1.1 -0.722 20.5-139.3-100.6 125.7 -71.8 -9.4 13.1 4 59 A D E +a 157 0A 30 196,-2.7 3,-0.5 -2,-0.4 4,-0.3 -0.697 24.7 175.6 -82.3 101.8 -73.3 -10.3 9.7 5 60 A I + 0 0 1 152,-1.7 153,-0.2 -2,-1.1 -1,-0.1 0.113 46.2 109.4 -96.1 22.0 -70.1 -10.6 7.6 6 61 A S S S+ 0 0 36 151,-0.6 -1,-0.2 1,-0.2 152,-0.1 0.911 103.5 3.2 -62.0 -44.9 -72.0 -11.8 4.5 7 62 A N S S+ 0 0 41 -3,-0.5 28,-2.6 191,-0.2 29,-0.3 0.317 131.0 56.0-126.0 4.1 -71.4 -8.5 2.7 8 63 A F S S- 0 0 2 -4,-0.3 2,-0.2 26,-0.2 26,-0.1 -0.919 78.9-111.3-133.5 162.1 -69.2 -6.6 5.2 9 64 A Y >> - 0 0 7 -2,-0.3 4,-1.1 1,-0.1 3,-0.7 -0.600 20.8-125.0 -91.0 152.4 -65.9 -7.3 7.0 10 65 A I H 3> S+ 0 0 0 1,-0.2 4,-1.3 -2,-0.2 3,-0.3 0.901 114.1 59.1 -58.2 -40.6 -65.5 -7.9 10.8 11 66 A R H 3> S+ 0 0 10 1,-0.2 4,-3.1 2,-0.2 507,-0.3 0.776 96.0 62.0 -62.6 -26.6 -63.0 -5.0 10.8 12 67 A D H <> S+ 0 0 6 -3,-0.7 4,-2.1 1,-0.2 -1,-0.2 0.945 104.7 46.5 -62.5 -46.6 -65.7 -2.7 9.4 13 68 A Y H X S+ 0 0 0 -4,-1.1 164,-1.8 -3,-0.3 4,-1.3 0.784 115.9 47.0 -66.0 -28.8 -67.8 -3.2 12.5 14 69 A M H X S+ 0 0 0 -4,-1.3 4,-2.3 162,-0.2 -2,-0.2 0.937 109.8 50.3 -76.4 -51.9 -64.7 -2.7 14.7 15 70 A D H X>S+ 0 0 3 -4,-3.1 5,-1.9 1,-0.2 4,-0.7 0.875 108.0 57.7 -49.0 -42.5 -63.5 0.5 12.8 16 71 A F H ><5S+ 0 0 0 -4,-2.1 3,-0.8 1,-0.2 -1,-0.2 0.943 112.0 37.8 -55.0 -55.4 -67.0 1.8 13.3 17 72 A A H 3<5S+ 0 0 0 -4,-1.3 -1,-0.2 158,-0.2 -2,-0.2 0.798 120.3 47.8 -68.0 -29.6 -67.0 1.5 17.1 18 73 A Q H 3<5S- 0 0 20 -4,-2.3 -1,-0.2 157,-0.2 -2,-0.2 0.327 104.2-121.1-100.6 7.9 -63.3 2.6 17.4 19 74 A N T <<5S+ 0 0 17 -3,-0.8 6,-0.3 -4,-0.7 2,-0.2 0.831 71.4 128.4 50.9 37.4 -63.3 5.7 15.1 20 75 A K > < + 0 0 63 -5,-1.9 3,-1.7 -6,-0.2 -1,-0.2 -0.617 53.3 14.1-111.5 174.0 -60.7 4.1 12.9 21 76 A G T 3 S- 0 0 7 495,-2.1 3,-0.2 1,-0.3 495,-0.1 -0.405 134.4 -17.2 63.3-131.3 -60.7 3.6 9.1 22 77 A I T 3 S+ 0 0 81 1,-0.2 2,-0.9 -2,-0.1 -1,-0.3 0.551 120.5 87.5 -79.8 -8.7 -63.3 5.6 7.3 23 78 A F < + 0 0 2 -3,-1.7 -1,-0.2 -11,-0.1 2,-0.2 -0.225 57.0 161.0 -94.1 47.8 -65.3 6.2 10.6 24 79 A Q > - 0 0 85 -2,-0.9 3,-2.3 -3,-0.2 23,-0.3 -0.450 51.8 -95.0 -69.1 135.4 -63.5 9.3 11.8 25 80 A A T 3 S+ 0 0 53 -6,-0.3 -1,-0.1 1,-0.3 24,-0.1 -0.264 110.8 14.1 -47.8 127.6 -65.3 11.4 14.4 26 81 A G T 3 S+ 0 0 44 21,-2.8 -1,-0.3 1,-0.3 -2,-0.1 0.196 91.3 140.9 90.6 -14.9 -67.2 14.2 12.6 27 82 A A < - 0 0 31 -3,-2.3 20,-2.0 19,-0.2 -1,-0.3 -0.332 31.8-164.0 -68.9 141.6 -66.9 12.7 9.1 28 83 A T + 0 0 85 18,-0.2 16,-0.1 1,-0.2 -4,-0.1 -0.770 63.7 35.2-118.5 166.4 -69.9 13.0 6.8 29 84 A N S S+ 0 0 137 -2,-0.3 2,-0.2 1,-0.2 -1,-0.2 0.848 75.0 174.6 55.6 39.2 -70.7 11.2 3.5 30 85 A I - 0 0 16 13,-0.2 12,-2.2 -3,-0.2 2,-0.4 -0.559 12.7-164.8 -73.6 136.7 -69.1 7.9 4.8 31 86 A E E -D 41 0B 83 -2,-0.2 2,-0.5 10,-0.2 10,-0.2 -0.986 10.8-146.8-126.4 121.1 -69.5 5.0 2.4 32 87 A I E -D 40 0B 2 8,-2.7 8,-2.5 -2,-0.4 2,-0.7 -0.762 19.0-134.6 -86.3 125.2 -68.9 1.4 3.5 33 88 A V E -D 39 0B 85 -2,-0.5 6,-0.2 6,-0.2 5,-0.1 -0.741 23.4-141.3 -82.2 116.0 -67.5 -0.7 0.7 34 89 A K > - 0 0 27 4,-2.7 3,-1.6 -2,-0.7 -26,-0.2 -0.254 22.4-109.2 -72.2 163.9 -69.3 -4.0 0.6 35 90 A K T 3 S+ 0 0 18 -28,-2.6 -27,-0.1 1,-0.3 -1,-0.1 0.713 120.2 59.2 -64.1 -22.5 -67.7 -7.3 -0.1 36 91 A D T 3 S- 0 0 93 -29,-0.3 -1,-0.3 2,-0.1 3,-0.1 0.394 120.4-107.8 -87.3 1.4 -69.6 -7.3 -3.4 37 92 A G S < S+ 0 0 59 -3,-1.6 -2,-0.1 1,-0.3 -1,-0.0 0.093 84.6 109.9 98.1 -23.5 -68.0 -4.0 -4.5 38 93 A S - 0 0 53 -5,-0.1 -4,-2.7 1,-0.1 2,-0.3 -0.098 64.4-112.0 -76.7-177.0 -71.0 -1.7 -4.1 39 94 A T E -D 33 0B 54 -6,-0.2 2,-0.5 -3,-0.1 -6,-0.2 -0.895 10.5-151.1-126.9 144.3 -71.3 0.9 -1.4 40 95 A L E -D 32 0B 4 -8,-2.5 -8,-2.7 -2,-0.3 2,-0.4 -0.966 19.4-145.7-114.5 114.3 -73.5 1.5 1.7 41 96 A K E -D 31 0B 139 -2,-0.5 -10,-0.2 -10,-0.2 98,-0.1 -0.614 14.8-133.6 -75.2 129.6 -74.1 5.2 2.6 42 97 A L - 0 0 17 -12,-2.2 97,-0.1 -2,-0.4 -13,-0.1 -0.358 39.3 -81.2 -70.2 160.9 -74.3 5.9 6.3 43 98 A P - 0 0 6 0, 0.0 2,-1.8 0, 0.0 95,-0.2 -0.260 55.7 -91.0 -57.2 154.5 -77.2 8.1 7.5 44 99 A E S S+ 0 0 133 93,-2.2 93,-0.4 -16,-0.1 -16,-0.1 -0.521 85.7 107.4 -76.8 84.6 -76.6 11.9 7.2 45 100 A V S S- 0 0 11 -2,-1.8 2,-0.2 -18,-0.1 -16,-0.1 -0.982 80.2 -94.9-149.1 147.8 -75.0 12.8 10.5 46 101 A P - 0 0 44 0, 0.0 -18,-0.2 0, 0.0 -19,-0.2 -0.526 60.2-103.1 -56.6 129.8 -71.6 13.8 11.6 47 102 A F - 0 0 6 -20,-2.0 -21,-2.8 -23,-0.3 -20,-0.1 -0.325 42.9-106.5 -61.0 139.0 -70.2 10.5 12.7 48 103 A P - 0 0 1 0, 0.0 2,-0.7 0, 0.0 -1,-0.1 -0.329 17.3-124.7 -70.2 146.7 -70.1 10.1 16.5 49 104 A D - 0 0 69 -24,-0.1 -25,-0.1 1,-0.1 -31,-0.1 -0.842 22.5-168.8 -84.8 114.3 -67.1 10.3 18.7 50 105 A F > + 0 0 5 -2,-0.7 3,-2.0 1,-0.2 -1,-0.1 0.252 54.2 111.7 -91.1 13.0 -67.2 7.0 20.6 51 106 A S T 3 + 0 0 18 1,-0.3 -1,-0.2 65,-0.1 10,-0.1 0.763 66.7 68.0 -61.7 -24.9 -64.4 8.1 23.1 52 107 A P T 3 S+ 0 0 8 0, 0.0 9,-2.9 0, 0.0 2,-0.4 0.751 80.7 95.5 -60.6 -22.5 -66.9 8.2 25.9 53 108 A V B < S-E 60 0C 10 -3,-2.0 7,-0.2 7,-0.2 5,-0.1 -0.581 82.8-120.6 -75.8 127.3 -67.3 4.4 25.6 54 109 A A > - 0 0 4 5,-2.6 3,-2.4 -2,-0.4 31,-0.2 -0.240 28.4-100.6 -63.5 153.6 -65.0 2.6 28.1 55 110 A N T 3 S+ 0 0 50 29,-2.8 120,-0.2 1,-0.3 30,-0.1 0.815 125.2 45.2 -42.0 -42.6 -62.3 0.2 26.9 56 111 A K T 3 S- 0 0 56 28,-0.3 95,-0.5 23,-0.1 -1,-0.3 0.476 104.1-132.6 -86.2 -7.4 -64.6 -2.8 27.7 57 112 A G S < S+ 0 0 0 -3,-2.4 154,-0.3 2,-0.2 92,-0.2 0.046 83.9 92.0 89.2 -28.0 -67.7 -1.3 26.2 58 113 A S S S+ 0 0 0 152,-0.1 12,-0.4 93,-0.1 2,-0.3 0.511 84.1 51.8 -86.0 -2.5 -70.2 -1.9 29.0 59 114 A T - 0 0 1 10,-0.1 -5,-2.6 -5,-0.1 2,-0.4 -0.949 66.9-161.4-133.4 147.1 -69.7 1.4 30.7 60 115 A T E -EF 53 68C 0 8,-2.1 8,-2.9 -2,-0.3 -7,-0.2 -0.995 19.2-121.5-138.4 134.2 -69.8 5.0 29.3 61 116 A S E - F 0 67C 0 -9,-2.9 56,-2.6 -2,-0.4 6,-0.3 -0.446 18.6-176.6 -71.9 137.3 -68.4 8.3 30.6 62 117 A I - 0 0 1 4,-2.3 5,-0.2 1,-0.3 -1,-0.1 0.035 64.4 -72.6-116.7 21.6 -70.8 11.1 31.2 63 118 A G S > S+ 0 0 11 3,-0.5 3,-1.4 1,-0.3 -1,-0.3 0.127 94.2 8.9 102.8 144.2 -68.0 13.5 32.2 64 119 A G T 3 S- 0 0 15 47,-0.3 47,-2.3 1,-0.2 -1,-0.3 -0.297 128.7 -17.1 60.9-128.2 -65.7 14.0 35.1 65 120 A A T 3 S+ 0 0 0 45,-0.2 42,-3.3 -3,-0.1 2,-0.4 -0.106 116.1 98.1-101.1 34.0 -65.8 11.2 37.7 66 121 A Y E < + G 0 106C 10 -3,-1.4 -4,-2.3 40,-0.2 -3,-0.5 -0.959 39.6 164.8-130.7 142.0 -69.1 9.9 36.4 67 122 A S E -FG 61 105C 0 38,-1.8 38,-3.3 -2,-0.4 2,-0.3 -0.948 22.7-135.2-145.4 162.8 -70.1 7.0 34.1 68 123 A I E +FG 60 104C 0 -8,-2.9 -8,-2.1 -2,-0.3 36,-0.2 -0.896 31.7 140.1-125.4 154.5 -73.3 5.1 33.3 69 124 A T E - G 0 103C 0 34,-2.6 34,-2.1 -2,-0.3 2,-0.5 -0.820 51.3 -56.8-163.2-162.1 -74.1 1.4 32.9 70 125 A A E >> - G 0 102C 0 -12,-0.4 3,-1.8 138,-0.2 4,-0.6 -0.898 32.1-142.8-104.4 127.2 -76.6 -1.4 33.6 71 126 A T G >4 S+ 0 0 37 30,-2.4 3,-1.4 -2,-0.5 -1,-0.1 0.853 99.0 60.5 -50.4 -40.6 -77.7 -2.1 37.2 72 127 A H G 34 S+ 0 0 102 1,-0.3 -1,-0.3 29,-0.3 30,-0.1 0.562 86.0 72.9 -78.6 -8.1 -77.8 -5.9 36.5 73 128 A N G <4 S- 0 0 13 -3,-1.8 -1,-0.3 -15,-0.1 -2,-0.2 0.879 106.6-132.2 -56.1 -39.6 -74.1 -6.0 35.6 74 129 A T X< - 0 0 74 -3,-1.4 3,-0.9 -4,-0.6 7,-0.1 0.100 13.5 -91.1 96.8 150.6 -73.6 -5.5 39.4 75 130 A K T 3 S+ 0 0 93 1,-0.2 17,-0.1 5,-0.1 -1,-0.1 0.795 125.9 50.6 -53.3 -35.3 -71.5 -3.3 41.5 76 131 A N T 3 S+ 0 0 137 4,-0.1 -1,-0.2 5,-0.1 -2,-0.1 0.497 76.7 129.0 -89.6 -8.4 -68.8 -6.0 41.5 77 132 A H X> - 0 0 44 -3,-0.9 4,-3.1 1,-0.1 3,-1.3 -0.147 66.4-124.9 -54.3 144.1 -68.6 -6.7 37.8 78 133 A H H 3> S+ 0 0 90 1,-0.3 4,-0.5 2,-0.2 -1,-0.1 0.782 113.2 47.8 -62.7 -27.5 -65.0 -6.6 36.4 79 134 A S H 34 S+ 0 0 3 2,-0.1 -1,-0.3 -6,-0.1 -23,-0.1 0.487 120.5 37.5 -88.9 -6.1 -66.1 -4.0 33.9 80 135 A V H <4 S+ 0 0 0 -3,-1.3 -2,-0.2 -7,-0.1 12,-0.2 0.777 112.1 50.3-107.6 -48.1 -67.9 -1.8 36.5 81 136 A A H < S+ 0 0 37 -4,-3.1 11,-2.4 1,-0.2 2,-0.4 0.858 126.9 28.2 -64.1 -36.8 -65.8 -2.0 39.7 82 137 A T E < S-I 91 0D 35 -4,-0.5 2,-0.4 -5,-0.5 9,-0.2 -0.996 78.8-175.5-122.0 132.7 -62.8 -1.0 37.6 83 138 A Q E -I 90 0D 3 7,-3.0 7,-1.9 -2,-0.4 2,-0.4 -0.997 6.5-157.9-132.4 133.1 -63.4 1.0 34.4 84 139 A N E +I 89 0D 41 -2,-0.4 -29,-2.8 5,-0.2 2,-0.4 -0.890 17.1 177.2-118.9 141.0 -60.7 2.0 31.8 85 140 A W E > S-I 88 0D 4 3,-1.5 3,-2.2 -2,-0.4 28,-0.1 -0.979 70.5 -39.7-134.3 127.4 -60.2 4.6 29.2 86 141 A G T 3 S- 0 0 38 -2,-0.4 -31,-0.1 1,-0.3 533,-0.1 -0.340 124.6 -22.8 57.3-133.3 -57.0 4.7 27.3 87 142 A N T 3 S+ 0 0 34 531,-0.1 2,-0.4 -3,-0.1 -1,-0.3 0.292 116.3 103.5 -87.0 8.2 -54.1 4.0 29.6 88 143 A S E < -I 85 0D 0 -3,-2.2 -3,-1.5 531,-0.1 2,-0.4 -0.768 55.5-153.1-104.7 140.2 -56.0 5.0 32.7 89 144 A T E -I 84 0D 60 -2,-0.4 2,-0.4 -5,-0.2 -5,-0.2 -0.899 12.4-171.4-107.1 134.3 -57.7 2.9 35.4 90 145 A Y E -I 83 0D 0 -7,-1.9 -7,-3.0 -2,-0.4 2,-0.4 -0.993 10.2-148.4-129.3 132.3 -60.7 4.2 37.4 91 146 A K E -I 82 0D 97 -2,-0.4 17,-1.5 -9,-0.2 2,-0.3 -0.827 19.9-121.6 -98.1 138.7 -62.3 2.5 40.5 92 147 A Q E -H 107 0C 29 -11,-2.4 15,-0.3 -2,-0.4 3,-0.1 -0.616 20.5-171.9 -73.0 134.0 -66.0 2.8 41.3 93 148 A T E - 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