==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE INHIBITOR 08-NOV-10 3PIS . COMPND 2 MOLECULE: KAZAL-TYPE SERINE PROTEASE INHIBITOR SPI-1; . SOURCE 2 ORGANISM_SCIENTIFIC: CARCINOSCORPIUS ROTUNDICAUDA; . AUTHOR P.K.GIRI,X.H.TANG,J.SIVARAMAN . 78 2 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 5336.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 38 48.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 12 15.4 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 . 2 2.6 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 . 4 5.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 10 12.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 8 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 2.6 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 0 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 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 3 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 D a 0 0 71 0, 0.0 2,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 154.7 -9.8 -10.6 15.0 2 3 D P - 0 0 79 0, 0.0 2,-0.2 0, 0.0 19,-0.2 -0.584 360.0-133.5 -73.3 136.6 -9.9 -11.5 18.7 3 4 D H + 0 0 158 -2,-0.2 2,-0.0 2,-0.1 15,-0.0 0.013 59.7 134.0 -84.9 34.6 -13.0 -9.8 20.1 4 5 D T - 0 0 92 -2,-0.2 2,-0.6 2,-0.1 0, 0.0 -0.252 56.5-121.3 -73.8 165.9 -11.1 -8.4 23.1 5 6 D Y + 0 0 157 2,-0.1 13,-0.2 1,-0.0 12,-0.1 -0.885 56.2 131.4-121.2 103.3 -11.6 -4.8 24.2 6 7 D K - 0 0 60 11,-2.8 13,-0.3 -2,-0.6 10,-0.1 -0.680 53.5-139.5-144.3 75.8 -8.6 -2.5 24.3 7 8 D P - 0 0 46 0, 0.0 2,-0.3 0, 0.0 10,-0.2 0.005 21.0-171.7 -46.7 138.7 -10.0 0.5 22.4 8 9 D V E -A 16 0A 30 8,-2.7 8,-2.6 10,-0.2 2,-0.5 -0.956 21.5-123.0-133.7 148.9 -7.9 2.5 19.8 9 10 D b E -A 15 0A 11 -2,-0.3 21,-2.6 6,-0.2 2,-0.2 -0.819 22.5-146.6 -97.5 128.3 -8.7 5.8 18.0 10 11 D G B > -B 29 0B 0 4,-3.0 3,-2.3 -2,-0.5 21,-0.1 -0.619 24.4-117.8 -92.8 151.1 -8.7 5.8 14.2 11 12 D A T 3 S+ 0 0 36 17,-3.4 57,-0.1 56,-0.3 -1,-0.1 0.672 114.8 65.7 -61.4 -14.7 -7.6 8.8 12.1 12 13 D N T 3 S- 0 0 67 55,-0.3 -1,-0.3 16,-0.3 3,-0.1 0.343 121.8-106.6 -87.6 5.6 -11.1 8.9 10.8 13 14 D G S < S+ 0 0 34 -3,-2.3 2,-0.3 1,-0.3 -2,-0.1 0.361 80.9 127.8 87.0 -5.2 -12.4 9.8 14.3 14 15 D E - 0 0 105 -5,-0.1 -4,-3.0 8,-0.0 2,-0.6 -0.640 55.0-135.5 -90.3 143.7 -13.8 6.3 14.8 15 16 D V E -A 9 0A 50 -2,-0.3 2,-0.3 -6,-0.2 -6,-0.2 -0.863 19.2-159.1-100.7 117.3 -13.0 4.2 17.9 16 17 D Y E -A 8 0A 39 -8,-2.6 -8,-2.7 -2,-0.6 6,-0.1 -0.749 25.2-123.0 -99.7 145.2 -12.2 0.6 17.2 17 18 D D S S- 0 0 72 -2,-0.3 -11,-2.8 -10,-0.2 2,-0.3 0.752 89.5 -13.5 -52.8 -35.5 -12.5 -2.2 19.9 18 19 D N S > S- 0 0 12 -13,-0.2 4,-1.8 -11,-0.1 3,-0.2 -0.971 76.1 -89.8-159.4 173.3 -8.8 -3.1 19.3 19 20 D E H > S+ 0 0 83 -2,-0.3 4,-2.6 -13,-0.3 5,-0.2 0.845 119.6 58.7 -56.6 -39.0 -5.8 -2.6 17.0 20 21 D a H > S+ 0 0 48 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.924 107.0 45.7 -60.2 -46.8 -6.8 -5.6 14.9 21 22 D F H > S+ 0 0 51 2,-0.2 4,-2.5 -3,-0.2 -1,-0.2 0.849 110.3 54.5 -65.0 -35.6 -10.2 -4.2 14.0 22 23 D L H <>S+ 0 0 1 -4,-1.8 5,-1.9 2,-0.2 4,-0.2 0.956 112.0 45.0 -60.7 -48.4 -8.6 -0.8 13.2 23 24 D N H ><5S+ 0 0 93 -4,-2.6 3,-1.9 1,-0.2 -2,-0.2 0.927 111.2 51.7 -61.0 -46.8 -6.3 -2.6 10.8 24 25 D K H 3<5S+ 0 0 171 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.901 105.6 55.7 -59.5 -40.7 -9.1 -4.7 9.2 25 26 D A T 3<5S- 0 0 43 -4,-2.5 -1,-0.3 -5,-0.2 -2,-0.2 0.527 112.9-123.0 -70.4 -1.0 -11.1 -1.5 8.7 26 27 D G T < 5 + 0 0 8 -3,-1.9 43,-2.2 -4,-0.2 2,-0.4 0.875 60.5 147.1 62.3 39.5 -8.1 -0.1 6.7 27 28 D I B < -C 68 0C 8 -5,-1.9 41,-0.2 41,-0.2 -1,-0.2 -0.876 49.7-120.2-112.4 140.5 -7.9 3.0 8.9 28 29 D E - 0 0 52 39,-2.5 -17,-3.4 -2,-0.4 -16,-0.3 -0.503 37.5-104.1 -72.6 141.8 -4.7 4.9 9.9 29 30 D P B -B 10 0B 63 0, 0.0 -19,-0.2 0, 0.0 -1,-0.1 -0.425 43.9-112.9 -64.5 140.7 -4.0 5.0 13.7 30 31 D A - 0 0 19 -21,-2.6 -19,-0.1 1,-0.1 3,-0.1 -0.259 15.1-121.3 -69.6 164.3 -4.9 8.6 14.9 31 32 D E S S- 0 0 198 1,-0.3 2,-0.3 -21,-0.1 -1,-0.1 0.909 90.1 -10.4 -71.2 -40.7 -2.1 10.8 16.1 32 33 D S S > S- 0 0 63 -22,-0.1 3,-1.9 1,-0.0 -1,-0.3 -0.964 72.1 -99.6-151.7 165.8 -3.9 11.1 19.4 33 34 D W G > S+ 0 0 144 -2,-0.3 3,-1.8 1,-0.3 4,-0.3 0.687 109.3 82.2 -60.2 -17.7 -7.1 10.3 21.2 34 35 D E G > S+ 0 0 71 1,-0.3 3,-1.6 2,-0.2 4,-0.4 0.873 81.0 65.3 -57.0 -32.5 -8.0 14.0 20.6 35 36 D T G < S+ 0 0 59 -3,-1.9 -1,-0.3 1,-0.3 3,-0.2 0.767 108.1 38.3 -61.1 -25.1 -9.1 12.8 17.2 36 37 D b G < S+ 0 0 26 -3,-1.8 -1,-0.3 -4,-0.3 -2,-0.2 0.227 85.7 102.4-109.9 14.0 -11.9 10.7 18.7 37 38 D R S < S- 0 0 62 -3,-1.6 -1,-0.1 -4,-0.3 -2,-0.1 0.810 85.8-122.3 -70.0 -29.7 -13.0 13.1 21.5 38 39 D G 0 0 80 -4,-0.4 -1,-0.1 -3,-0.2 -3,-0.1 0.299 360.0 360.0 105.6 -12.3 -16.1 14.3 19.8 39 40 D H 0 0 209 -5,-0.3 -4,-0.1 0, 0.0 -3,-0.1 -0.131 360.0 360.0-152.2 360.0 -15.2 18.0 19.8 40 !* 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 41 1 A S 0 0 154 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 129.3 -2.5 21.9 2.2 42 2 A c - 0 0 13 20,-0.0 2,-0.1 23,-0.0 18,-0.0 -0.900 360.0-106.9-119.1 151.1 -2.1 19.0 -0.3 43 3 A P - 0 0 68 0, 0.0 19,-0.1 0, 0.0 18,-0.1 -0.420 19.8-141.6 -69.6 153.9 -0.5 19.1 -3.8 44 4 A H + 0 0 169 2,-0.1 2,-0.1 -2,-0.1 -2,-0.0 0.297 59.6 128.8-100.1 13.3 -3.0 19.0 -6.6 45 5 A T - 0 0 100 1,-0.1 2,-0.8 2,-0.1 0, 0.0 -0.387 61.9-125.9 -63.8 138.1 -0.7 16.7 -8.6 46 6 A Y + 0 0 160 -2,-0.1 13,-0.2 13,-0.1 -1,-0.1 -0.813 53.5 139.0 -95.0 111.2 -2.5 13.6 -9.8 47 7 A K - 0 0 59 11,-2.6 13,-0.3 -2,-0.8 10,-0.1 -0.609 46.7-142.7-149.4 76.8 -0.8 10.4 -8.8 48 8 A P - 0 0 44 0, 0.0 2,-0.3 0, 0.0 10,-0.2 -0.104 17.5-169.2 -52.3 137.3 -3.7 8.1 -7.8 49 9 A V E -D 57 0D 38 8,-2.0 8,-2.8 10,-0.1 2,-0.6 -0.967 22.8-122.3-129.4 140.7 -3.5 5.7 -4.9 50 10 A d E -D 56 0D 6 -2,-0.3 21,-3.2 6,-0.2 6,-0.2 -0.751 26.4-143.3 -88.9 121.4 -5.9 2.9 -4.0 51 11 A G B > -E 70 0E 0 4,-2.4 3,-2.1 -2,-0.6 21,-0.1 -0.514 22.1-117.9 -82.2 152.9 -7.4 3.3 -0.5 52 12 A A T 3 S+ 0 0 36 17,-2.8 -1,-0.1 1,-0.3 -25,-0.1 0.667 114.6 66.0 -63.6 -11.9 -8.1 0.2 1.7 53 13 A N T 3 S- 0 0 60 16,-0.2 -1,-0.3 2,-0.2 3,-0.1 0.203 120.3-106.1 -92.9 11.8 -11.7 1.4 1.5 54 14 A G S < S+ 0 0 29 -3,-2.1 2,-0.4 1,-0.2 -2,-0.1 0.301 83.2 120.5 83.0 -10.6 -12.0 0.7 -2.2 55 15 A E - 0 0 118 -5,-0.1 -4,-2.4 1,-0.0 2,-0.5 -0.711 60.4-131.5 -94.4 139.4 -11.8 4.4 -3.2 56 16 A V E -D 50 0D 67 -2,-0.4 2,-0.3 -6,-0.2 -6,-0.2 -0.753 21.9-155.2 -89.0 126.6 -9.2 5.9 -5.4 57 17 A Y E -D 49 0D 37 -8,-2.8 -8,-2.0 -2,-0.5 -10,-0.1 -0.789 23.9-120.8-104.4 145.0 -7.6 9.1 -4.0 58 18 A D S S- 0 0 81 -2,-0.3 -11,-2.6 -10,-0.2 2,-0.3 0.820 87.7 -21.8 -49.2 -41.1 -6.0 11.8 -6.2 59 19 A N S > S- 0 0 11 -13,-0.2 4,-2.0 -11,-0.1 5,-0.1 -0.956 74.0 -85.0-161.0 175.9 -2.7 11.4 -4.3 60 20 A E H > S+ 0 0 130 -2,-0.3 4,-2.5 -13,-0.3 5,-0.2 0.833 122.8 57.1 -57.7 -36.1 -1.1 10.2 -1.1 61 21 A c H > S+ 0 0 36 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.925 108.3 45.0 -64.8 -43.6 -1.8 13.5 0.6 62 22 A F H > S+ 0 0 67 2,-0.2 4,-1.3 1,-0.2 -1,-0.2 0.857 111.2 53.7 -69.6 -32.5 -5.5 13.3 -0.1 63 23 A L H <>S+ 0 0 0 -4,-2.0 5,-1.5 1,-0.2 4,-0.5 0.948 110.8 47.1 -63.9 -48.8 -5.6 9.6 1.1 64 24 A N H ><5S+ 0 0 75 -4,-2.5 3,-1.4 1,-0.2 -2,-0.2 0.865 105.9 57.1 -59.9 -40.9 -3.9 10.6 4.4 65 25 A K H 3<5S+ 0 0 135 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.855 105.1 54.6 -58.8 -33.9 -6.3 13.5 4.9 66 26 A A T 3<5S- 0 0 37 -4,-1.3 -1,-0.3 -3,-0.4 -2,-0.2 0.619 110.8-124.3 -75.2 -14.8 -9.0 10.9 4.7 67 27 A G T < 5 + 0 0 2 -3,-1.4 -39,-2.5 -4,-0.5 2,-0.3 0.623 65.6 138.3 79.2 12.5 -7.5 8.8 7.5 68 28 A I B < -C 27 0C 13 -5,-1.5 -1,-0.3 -41,-0.2 -41,-0.2 -0.735 51.2-128.8 -97.6 139.1 -7.4 5.8 5.1 69 29 A E - 0 0 57 -43,-2.2 -17,-2.8 -2,-0.3 -16,-0.2 -0.536 34.6 -99.3 -81.2 146.9 -4.5 3.3 4.7 70 30 A P B -E 51 0E 63 0, 0.0 -19,-0.3 0, 0.0 -1,-0.1 -0.400 50.7-105.2 -62.4 145.7 -3.2 2.5 1.3 71 31 A A - 0 0 18 -21,-3.2 -21,-0.1 1,-0.1 -19,-0.1 -0.306 19.4-117.7 -69.1 157.4 -4.8 -0.8 0.1 72 32 A E S S- 0 0 194 1,-0.2 2,-0.3 -20,-0.1 -1,-0.1 0.882 96.7 -0.2 -64.0 -34.4 -2.7 -4.0 0.2 73 33 A S S > S- 0 0 64 1,-0.1 3,-1.7 -21,-0.0 -1,-0.2 -0.987 72.5-110.3-151.3 159.2 -3.2 -4.1 -3.6 74 34 A W G > S+ 0 0 145 -2,-0.3 3,-2.8 1,-0.3 4,-0.2 0.733 105.6 82.0 -59.9 -23.9 -5.0 -2.2 -6.4 75 35 A E G > S+ 0 0 116 1,-0.3 3,-1.8 2,-0.2 -1,-0.3 0.855 79.8 69.0 -50.1 -33.5 -7.4 -5.1 -6.7 76 36 A T G < S+ 0 0 66 -3,-1.7 -1,-0.3 1,-0.3 -2,-0.2 0.748 100.1 45.9 -59.8 -22.8 -9.2 -3.4 -3.8 77 37 A d G < S- 0 0 21 -3,-2.8 -1,-0.3 1,-0.3 2,-0.2 0.215 129.2 -19.0-106.9 15.3 -10.2 -0.5 -6.1 78 38 A R < 0 0 76 -3,-1.8 -1,-0.3 -4,-0.2 -24,-0.0 -0.722 360.0 360.0 157.1 160.5 -11.5 -2.6 -9.1 79 39 A G 0 0 100 -2,-0.2 -1,-0.1 -3,-0.1 -2,-0.0 0.955 360.0 360.0 -69.3 360.0 -11.4 -6.0 -10.9