==== 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 HYDROLASE/HYDROLASE INHIBITOR 13-NOV-01 1KDY . COMPND 2 MOLECULE: SERINE-CARBOXYL PROTEINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS SP.; . AUTHOR A.WLODAWER,M.LI,A.GUSTCHINA,Z.DAUTER,K.UCHIDA,H.OYAMA,N.E.GL . 370 3 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12829.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 262 70.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 42 11.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 35 9.5 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 . 3 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 27 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 40 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 91 24.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.6 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 1 0 0 0 1 1 0 2 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 0 2 2 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 PARALLEL BRIDGES PER LADDER . 3 2 2 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 0 ANTIPARALLEL BRIDGES PER LADDER . 3 2 0 0 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 3 A G 0 0 91 0, 0.0 206,-0.2 0, 0.0 211,-0.1 0.000 360.0 360.0 360.0 360.0 38.6 11.4 36.2 2 ! 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 3 5 A A 0 0 73 0, 0.0 2,-0.3 0, 0.0 265,-0.1 0.000 360.0 360.0 360.0 113.5 32.5 11.2 32.9 4 6 A K - 0 0 94 200,-0.5 200,-0.1 264,-0.1 2,-0.1 -0.967 360.0 -85.6-155.7 166.8 29.8 13.9 32.8 5 7 A G - 0 0 14 -2,-0.3 2,-0.4 263,-0.1 265,-0.2 -0.388 42.3-149.1 -75.2 161.8 28.1 16.3 30.5 6 8 A H B -a 270 0A 0 263,-2.5 265,-2.3 -2,-0.1 5,-0.1 -0.990 16.1-120.8-137.5 136.5 29.7 19.7 29.9 7 9 A N > - 0 0 42 -2,-0.4 3,-2.5 263,-0.2 4,-0.4 -0.545 35.1-120.8 -63.7 138.2 28.6 23.2 29.0 8 10 A P G > S+ 0 0 0 0, 0.0 3,-1.5 0, 0.0 -1,-0.1 0.772 110.9 69.4 -52.7 -28.3 30.2 24.3 25.7 9 11 A T G 3 S+ 0 0 50 1,-0.3 4,-0.3 2,-0.1 -2,-0.0 0.612 90.8 63.1 -67.4 -11.8 31.8 27.2 27.5 10 12 A E G <> S+ 0 0 60 -3,-2.5 4,-2.3 1,-0.2 3,-0.4 0.627 78.2 85.3 -80.7 -20.6 34.0 24.6 29.3 11 13 A F H <> S+ 0 0 0 -3,-1.5 4,-2.5 -4,-0.4 6,-0.2 0.871 83.7 56.8 -58.9 -34.7 35.7 23.4 26.1 12 14 A P H 4>S+ 0 0 8 0, 0.0 5,-3.2 0, 0.0 6,-0.7 0.928 110.6 44.3 -59.4 -43.1 38.4 26.1 26.1 13 15 A T H >45S+ 0 0 78 -3,-0.4 3,-1.1 -4,-0.3 199,-0.4 0.932 113.9 50.6 -63.8 -43.9 39.5 25.1 29.6 14 16 A I H 3<5S+ 0 0 3 -4,-2.3 -1,-0.2 1,-0.2 -3,-0.2 0.887 117.9 37.6 -59.5 -43.8 39.4 21.4 28.8 15 17 A Y T 3<5S- 0 0 0 -4,-2.5 341,-2.4 -5,-0.2 342,-0.3 0.138 114.7-109.9-103.2 22.2 41.5 21.8 25.6 16 18 A D T < 5S+ 0 0 57 -3,-1.1 341,-1.9 -4,-0.2 -3,-0.2 0.874 79.8 124.8 58.8 45.7 43.9 24.5 27.0 17 19 A A > < + 0 0 0 -5,-3.2 3,-1.8 339,-0.2 -4,-0.2 0.353 32.9 101.4-112.7 -0.1 42.5 27.4 24.9 18 20 A S T 3 S+ 0 0 75 -6,-0.7 -1,-0.1 1,-0.3 -5,-0.1 0.780 82.5 52.8 -59.9 -30.4 41.7 30.0 27.6 19 21 A S T 3 S+ 0 0 100 -7,-0.2 -1,-0.3 -3,-0.1 -2,-0.1 0.465 94.5 88.5 -84.8 -4.7 44.8 32.0 26.9 20 22 A A S < S- 0 0 10 -3,-1.8 278,-0.1 1,-0.1 337,-0.1 -0.571 89.7 -96.3 -86.4 157.2 44.2 32.3 23.2 21 23 A P - 0 0 65 0, 0.0 280,-0.2 0, 0.0 -1,-0.1 -0.256 43.2-107.5 -58.1 159.3 42.1 35.1 21.6 22 24 A T - 0 0 48 69,-0.1 3,-0.4 278,-0.1 69,-0.2 -0.247 33.5-101.6 -72.6 175.5 38.5 34.4 21.0 23 25 A A E > S+c 94 0B 0 67,-1.3 3,-2.4 70,-1.2 72,-1.4 0.137 81.3 125.7 -86.4 25.0 37.3 33.9 17.4 24 26 A A E 3 S+ 0 0 42 70,-0.3 -1,-0.2 1,-0.3 70,-0.2 0.724 74.7 46.5 -58.6 -20.4 36.0 37.5 17.3 25 27 A N E 3 S+ 0 0 103 -3,-0.4 2,-0.4 271,-0.2 -1,-0.3 0.252 101.7 78.1-106.3 14.8 38.0 38.2 14.2 26 28 A T E < - 0 0 0 -3,-2.4 69,-2.1 99,-0.0 70,-0.6 -0.979 68.7-139.1-129.2 132.0 37.1 35.1 12.2 27 29 A T E -c 96 0B 7 -2,-0.4 99,-2.2 97,-0.3 100,-1.0 -0.740 22.3-162.0 -88.9 134.3 34.0 34.3 10.3 28 30 A V E -cd 97 127B 0 68,-2.5 70,-2.7 -2,-0.4 2,-0.3 -0.941 3.2-153.1-120.4 139.9 32.7 30.7 10.7 29 31 A G E -cd 98 128B 0 98,-2.7 100,-2.8 -2,-0.4 2,-0.4 -0.784 3.4-162.4-110.1 156.0 30.3 28.7 8.5 30 32 A I E -cd 99 129B 0 68,-2.5 70,-2.5 -2,-0.3 2,-0.5 -0.992 15.1-141.1-133.8 123.7 28.0 25.8 9.3 31 33 A I E +c 100 0B 0 98,-2.5 100,-0.4 -2,-0.4 2,-0.3 -0.746 29.7 179.4 -81.7 126.8 26.5 23.6 6.6 32 34 A T E -c 101 0B 0 68,-2.4 70,-2.7 -2,-0.5 2,-0.6 -0.879 33.0-127.0-124.1 161.5 22.9 22.7 7.4 33 35 A I E S-c 102 0B 50 -2,-0.3 39,-0.4 68,-0.2 70,-0.1 -0.940 82.0 -25.9-103.6 108.9 20.1 20.6 5.8 34 36 A G S S- 0 0 0 68,-2.0 37,-0.2 -2,-0.6 68,-0.2 -0.323 106.0 -15.6 75.4-166.2 17.2 23.0 5.6 35 37 A G B -j 71 0C 2 35,-2.0 37,-0.5 66,-0.1 -2,-0.1 -0.083 35.8-155.7 -79.0 170.8 16.4 25.9 7.8 36 38 A V > + 0 0 3 33,-0.1 4,-2.3 35,-0.1 5,-0.2 -0.019 49.6 125.4-134.9 25.5 17.6 27.1 11.1 37 39 A S H > S+ 0 0 82 1,-0.2 4,-1.1 2,-0.2 5,-0.1 0.939 84.5 37.7 -62.5 -45.9 14.8 29.3 12.5 38 40 A Q H >> S+ 0 0 51 1,-0.2 4,-2.7 2,-0.2 3,-0.5 0.924 112.5 60.2 -68.1 -38.9 14.4 27.4 15.8 39 41 A T H 3> S+ 0 0 0 1,-0.3 4,-2.2 2,-0.2 -2,-0.2 0.871 102.0 53.1 -57.5 -39.5 18.2 26.9 16.0 40 42 A L H 3X S+ 0 0 46 -4,-2.3 4,-1.7 2,-0.2 -1,-0.3 0.845 109.3 48.2 -67.4 -34.6 18.6 30.8 16.0 41 43 A Q H S+ 0 0 2 -4,-2.9 5,-2.6 1,-0.2 4,-0.3 0.938 118.6 47.8 -66.1 -41.3 24.4 33.2 24.5 48 50 A S H ><5S+ 0 0 69 -4,-2.5 3,-1.5 -5,-0.2 -2,-0.2 0.932 110.9 49.6 -63.5 -45.6 21.9 34.9 26.9 49 51 A A H 3<5S+ 0 0 63 -4,-2.9 -1,-0.2 -5,-0.3 -2,-0.2 0.892 113.7 47.3 -61.4 -36.9 22.0 32.2 29.5 50 52 A N T 3<5S- 0 0 45 -4,-1.9 -1,-0.3 -5,-0.3 -2,-0.2 0.407 112.9-118.6 -86.2 4.4 25.8 32.3 29.5 51 53 A G T < 5 + 0 0 69 -3,-1.5 2,-0.2 -4,-0.3 -3,-0.2 0.771 64.2 145.9 66.8 26.9 25.9 36.0 29.7 52 54 A L < - 0 0 49 -5,-2.6 -1,-0.2 -6,-0.2 3,-0.1 -0.636 57.8 -96.7 -97.2 152.8 27.7 36.4 26.4 53 55 A A - 0 0 83 -2,-0.2 -1,-0.1 39,-0.1 -5,-0.0 -0.294 56.2 -92.8 -53.8 145.0 27.4 39.1 23.8 54 56 A S - 0 0 80 1,-0.1 2,-0.4 -3,-0.1 -1,-0.1 -0.330 39.3-117.1 -67.2 148.9 25.0 38.1 21.0 55 57 A V - 0 0 22 -3,-0.1 2,-0.5 -12,-0.1 -1,-0.1 -0.701 18.5-125.9 -89.1 130.7 26.4 36.3 18.0 56 58 A N - 0 0 93 38,-0.4 41,-2.5 -2,-0.4 2,-0.3 -0.704 40.8-177.9 -72.7 121.3 26.1 38.0 14.5 57 59 A T E -e 97 0B 45 -2,-0.5 2,-0.3 39,-0.2 41,-0.2 -0.860 20.1-174.2-122.1 155.5 24.4 35.5 12.3 58 60 A Q E -e 98 0B 93 39,-1.9 41,-2.8 -2,-0.3 2,-0.4 -0.977 13.0-148.8-140.8 146.6 23.3 35.2 8.6 59 61 A T E -e 99 0B 68 -2,-0.3 2,-0.5 39,-0.2 41,-0.2 -0.928 12.5-159.8-114.2 140.9 21.4 32.5 6.9 60 62 A I E -e 100 0B 32 39,-2.9 41,-2.4 -2,-0.4 2,-0.8 -0.975 16.1-145.2-127.8 120.3 22.0 31.7 3.3 61 63 A Q E -e 101 0B 105 -2,-0.5 41,-0.1 39,-0.1 39,-0.1 -0.757 23.0-173.3 -77.8 111.0 19.7 29.8 0.9 62 64 A T + 0 0 7 39,-1.9 -1,-0.1 -2,-0.8 40,-0.1 0.575 57.1 34.4 -91.3 -8.9 22.3 28.0 -1.2 63 65 A G S S- 0 0 19 1,-0.4 -2,-0.1 38,-0.3 48,-0.0 -0.135 109.6 -9.2-120.3-146.4 20.2 26.4 -3.9 64 66 A S > - 0 0 60 1,-0.1 3,-1.9 2,-0.1 -1,-0.4 -0.213 55.5-131.7 -52.8 141.3 17.1 27.3 -5.9 65 67 A S T 3 S+ 0 0 103 1,-0.3 -1,-0.1 -3,-0.1 -3,-0.0 0.710 113.1 53.8 -65.9 -20.0 15.2 30.5 -4.7 66 68 A N T 3 S+ 0 0 148 2,-0.1 -1,-0.3 0, 0.0 -2,-0.1 0.240 90.3 117.6 -84.7 0.2 12.2 28.2 -5.0 67 69 A G S < S- 0 0 18 -3,-1.9 2,-0.8 1,-0.1 36,-0.0 -0.062 74.6 -97.7 -72.4 174.3 13.7 25.4 -2.8 68 70 A D + 0 0 61 1,-0.1 36,-2.3 2,-0.0 37,-0.2 -0.824 46.1 159.1 -98.6 104.8 12.6 24.1 0.5 69 71 A Y + 0 0 23 -2,-0.8 -33,-0.1 34,-0.2 -1,-0.1 -0.006 27.6 139.1-113.6 25.3 14.4 25.7 3.4 70 72 A S - 0 0 64 -36,-0.1 -35,-2.0 1,-0.1 2,-0.3 -0.252 63.6 -88.8 -64.0 156.3 11.9 24.9 6.0 71 73 A D B -j 35 0C 52 -37,-0.2 2,-0.7 1,-0.0 -1,-0.1 -0.489 27.2-143.2 -66.9 133.4 13.1 23.7 9.4 72 74 A D > - 0 0 69 -37,-0.5 4,-1.6 -39,-0.4 -39,-0.1 -0.891 16.5-147.4 -86.4 118.0 13.7 20.1 9.9 73 75 A Q H >> S+ 0 0 130 -2,-0.7 4,-0.7 1,-0.2 3,-0.6 0.936 95.2 41.2 -63.7 -46.5 12.6 19.7 13.5 74 76 A Q H >> S+ 0 0 172 1,-0.2 3,-0.9 2,-0.2 4,-0.7 0.895 111.0 60.3 -65.0 -33.8 15.0 16.9 14.4 75 77 A G H >> S+ 0 0 4 1,-0.3 4,-2.4 2,-0.2 3,-0.8 0.840 88.3 71.7 -63.5 -29.9 17.7 18.7 12.5 76 78 A Q H S+ 0 0 0 -4,-2.4 5,-2.8 2,-0.2 6,-0.4 0.925 115.4 47.0 -64.0 -42.9 30.7 29.5 20.0 88 90 A G H ><5S+ 0 0 1 -4,-2.6 3,-1.6 -5,-0.2 -1,-0.2 0.949 114.4 46.4 -60.3 -47.2 31.6 28.0 23.3 89 91 A S H 3<5S+ 0 0 0 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.2 0.845 105.6 61.2 -65.2 -32.4 34.8 26.5 22.0 90 92 A A T 3<5S- 0 0 0 -4,-2.5 -67,-1.3 -5,-0.2 3,-0.3 0.423 125.1-101.2 -71.0 -1.6 35.6 29.8 20.4 91 93 A G T < 5S- 0 0 31 -3,-1.6 -3,-0.2 -69,-0.2 -2,-0.1 0.667 71.8 -59.3 85.1 18.1 35.6 31.5 23.8 92 94 A G S S- 0 0 92 -2,-0.1 3,-2.2 2,-0.1 4,-0.4 -0.381 81.4 -25.3 -73.0 151.8 17.5 16.1 -6.8 108 110 A G T 3 S- 0 0 71 1,-0.3 3,-0.2 2,-0.1 -2,-0.1 -0.162 119.9 -37.4 54.0-137.1 20.0 13.6 -5.5 109 111 A N T 3> S+ 0 0 49 1,-0.1 4,-2.4 33,-0.1 -1,-0.3 0.049 104.6 116.0-101.4 19.6 22.5 15.1 -3.2 110 112 A T H <> + 0 0 56 -3,-2.2 4,-2.5 1,-0.2 5,-0.2 0.816 65.5 62.4 -68.9 -26.8 22.6 18.3 -5.1 111 113 A G H > S+ 0 0 4 -4,-0.4 4,-1.6 -3,-0.2 -8,-0.3 0.964 109.8 40.8 -60.7 -48.4 21.2 20.4 -2.3 112 114 A L H > S+ 0 0 19 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.922 112.8 54.5 -63.9 -43.3 24.1 19.6 -0.1 113 115 A T H X S+ 0 0 25 -4,-2.4 4,-2.6 1,-0.2 -1,-0.2 0.925 108.4 49.3 -56.3 -43.4 26.6 20.0 -2.9 114 116 A Q H X S+ 0 0 68 -4,-2.5 4,-2.5 2,-0.2 -1,-0.2 0.822 107.8 55.0 -64.3 -33.0 25.3 23.5 -3.6 115 117 A A H X S+ 0 0 0 -4,-1.6 4,-1.8 2,-0.2 -1,-0.2 0.928 110.8 44.3 -68.2 -44.8 25.6 24.4 0.1 116 118 A F H X S+ 0 0 0 -4,-2.4 4,-1.8 1,-0.2 -2,-0.2 0.937 113.7 52.2 -58.2 -46.5 29.3 23.3 0.0 117 119 A N H X S+ 0 0 80 -4,-2.6 4,-3.2 -5,-0.2 5,-0.3 0.894 107.2 51.6 -59.4 -42.7 29.7 25.2 -3.3 118 120 A Q H X S+ 0 0 54 -4,-2.5 4,-2.6 1,-0.2 5,-0.3 0.904 107.5 52.1 -63.7 -40.7 28.2 28.4 -1.9 119 121 A A H X S+ 0 0 0 -4,-1.8 4,-1.4 2,-0.2 5,-0.5 0.887 116.0 41.1 -60.7 -39.5 30.5 28.4 1.1 120 122 A V H < S+ 0 0 4 -4,-1.8 -2,-0.2 2,-0.2 -1,-0.2 0.928 115.2 49.4 -74.3 -45.6 33.6 28.1 -1.2 121 123 A S H < S+ 0 0 84 -4,-3.2 -2,-0.2 1,-0.2 -3,-0.2 0.924 113.3 46.6 -62.6 -44.2 32.4 30.5 -3.9 122 124 A D H < S- 0 0 70 -4,-2.6 -1,-0.2 -5,-0.3 -2,-0.2 0.909 85.6-167.2 -64.0 -40.7 31.6 33.2 -1.4 123 125 A N < + 0 0 77 -4,-1.4 -3,-0.1 -5,-0.3 -4,-0.1 0.877 48.3 117.7 52.0 48.5 34.9 32.6 0.4 124 126 A V + 0 0 68 -5,-0.5 2,-0.4 1,-0.1 -97,-0.3 0.740 54.3 72.2-108.2 -36.2 33.9 34.6 3.4 125 127 A A - 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