==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER SERINE PROTEASE INHIBITOR 16-APR-97 1SKZ . COMPND 2 MOLECULE: ANTISTASIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HAEMENTERIA OFFICINALIS; . AUTHOR U.KRENGEL,B.W.DIJKSTRA . 104 1 10 10 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7455.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 37 35.6 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 . 13 12.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 1.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 1.9 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 . 8 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 7 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 4 3.8 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+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 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 . 1 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 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 7 A G > 0 0 80 0, 0.0 4,-1.0 0, 0.0 3,-0.2 0.000 360.0 360.0 360.0 115.3 30.7 -1.6 20.4 2 8 A a H > + 0 0 7 16,-1.6 4,-1.2 12,-0.2 11,-0.2 0.480 360.0 91.8 -96.7 -6.2 30.8 1.1 17.7 3 9 A E H 4 S+ 0 0 131 15,-0.2 -1,-0.1 1,-0.1 4,-0.1 0.892 112.2 12.8 -58.0 -26.8 27.1 2.0 18.1 4 10 A E H 4 S+ 0 0 150 -3,-0.2 -2,-0.2 2,-0.1 -1,-0.1 0.854 128.3 52.8-107.1 -61.5 28.4 4.5 20.6 5 11 A A H < S- 0 0 89 -4,-1.0 -3,-0.2 1,-0.1 2,-0.2 0.854 92.0-148.8 -45.6 -42.0 32.2 4.8 20.2 6 12 A G < - 0 0 38 -4,-1.2 -1,-0.1 -5,-0.1 -2,-0.1 -0.423 22.0 -74.3 82.2-175.0 32.0 5.5 16.4 7 13 A b - 0 0 39 4,-0.2 4,-0.2 -2,-0.2 3,-0.1 -0.934 32.9-103.6-129.5 148.2 34.6 4.4 14.0 8 14 A P > - 0 0 91 0, 0.0 3,-1.5 0, 0.0 -1,-0.0 -0.177 63.6 -76.1 -51.3 152.3 38.1 5.2 12.8 9 15 A E T 3 S+ 0 0 203 1,-0.2 3,-0.1 3,-0.0 0, 0.0 -0.235 121.6 32.8 -51.0 136.4 38.3 7.0 9.4 10 16 A G T 3 S+ 0 0 73 1,-0.3 2,-0.3 -3,-0.1 -1,-0.2 0.474 112.0 74.8 92.0 -2.0 37.7 4.7 6.5 11 17 A S < - 0 0 33 -3,-1.5 2,-0.3 -4,-0.2 -1,-0.3 -0.978 57.8-162.4-142.7 155.5 35.3 2.5 8.5 12 18 A A B -A 22 0A 22 10,-2.5 10,-2.1 -2,-0.3 2,-0.3 -0.914 34.7 -82.0-132.9 163.2 31.8 2.7 9.8 13 19 A a - 0 0 26 -2,-0.3 2,-0.6 7,-0.2 30,-0.4 -0.483 27.9-145.7 -74.6 126.6 29.7 0.9 12.3 14 20 A N > - 0 0 10 5,-2.1 4,-2.1 -2,-0.3 -12,-0.2 -0.854 8.8-156.4 -87.8 119.1 28.1 -2.5 11.6 15 21 A I T 4 S+ 0 0 40 26,-1.9 -1,-0.1 -2,-0.6 26,-0.1 0.762 88.5 50.7 -79.5 -18.9 24.8 -2.5 13.5 16 22 A I T 4 S+ 0 0 10 25,-0.2 -1,-0.2 24,-0.2 25,-0.1 0.971 125.1 22.2 -78.3 -51.6 24.6 -6.2 13.6 17 23 A T T 4 S- 0 0 75 23,-0.2 -2,-0.2 2,-0.2 -1,-0.1 0.658 92.8-134.7 -94.7 -11.5 28.1 -7.1 14.9 18 24 A D < + 0 0 31 -4,-2.1 -16,-1.6 1,-0.3 2,-0.3 0.621 66.9 121.6 54.8 29.3 28.8 -3.7 16.5 19 25 A R S S- 0 0 177 -5,-0.2 -5,-2.1 -18,-0.2 2,-1.9 -0.772 75.5-113.2-117.3 146.0 32.2 -3.8 15.0 20 26 A b S S+ 0 0 38 -2,-0.3 -7,-0.2 -7,-0.2 -13,-0.0 -0.524 72.8 124.2 -77.8 68.1 33.7 -1.1 12.5 21 27 A T + 0 0 69 -2,-1.9 -1,-0.2 -9,-0.2 2,-0.2 0.388 44.7 97.7-109.7 5.3 33.8 -3.4 9.5 22 28 A c B S-A 12 0A 4 -10,-2.1 -10,-2.5 -3,-0.3 -8,-0.1 -0.580 70.9-134.0 -96.9 159.4 31.8 -1.3 7.2 23 29 A S - 0 0 67 -12,-0.2 -13,-0.1 -2,-0.2 -1,-0.1 0.724 47.1-126.6 -80.2 -25.6 33.1 1.1 4.6 24 30 A G - 0 0 12 19,-0.3 2,-0.3 -12,-0.1 -1,-0.2 -0.102 35.2 -55.4 91.0 160.1 30.8 3.9 5.5 25 31 A V - 0 0 35 19,-0.1 2,-0.2 1,-0.1 19,-0.1 -0.562 41.3-146.3 -76.2 129.4 28.4 6.0 3.4 26 32 A R S S+ 0 0 179 -2,-0.3 2,-0.3 2,-0.0 -1,-0.1 -0.160 74.9 52.3 -93.4 39.0 30.2 7.7 0.5 27 33 A d S S- 0 0 43 -2,-0.2 -2,-0.1 2,-0.1 0, 0.0 -0.974 71.0-131.2-156.2 177.9 27.9 10.7 0.6 28 34 A R + 0 0 254 -2,-0.3 2,-0.0 17,-0.1 -2,-0.0 -0.093 49.4 151.2-129.4 29.0 26.5 13.5 2.8 29 35 A V - 0 0 74 1,-0.1 2,-0.7 2,-0.0 -2,-0.1 -0.379 47.6-124.3 -58.8 132.1 22.8 13.2 1.9 30 36 A H - 0 0 161 -2,-0.0 -1,-0.1 4,-0.0 17,-0.1 -0.803 28.9-173.1 -70.8 112.1 20.3 14.2 4.5 31 37 A e > - 0 0 14 -2,-0.7 3,-2.3 1,-0.1 4,-0.1 -0.935 17.4-152.9-112.8 109.5 17.9 11.2 5.0 32 38 A P T 3 S+ 0 0 101 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 0.793 100.2 30.8 -49.6 -35.9 15.0 12.0 7.3 33 39 A H T 3 S- 0 0 80 15,-0.4 19,-0.3 1,-0.3 17,-0.1 0.148 120.1-108.8-106.3 18.6 14.7 8.4 8.4 34 40 A G < - 0 0 27 -3,-2.3 14,-2.6 14,-0.1 -1,-0.3 -0.097 48.4 -45.9 82.0 176.5 18.4 7.5 8.1 35 41 A F E -B 47 0B 33 12,-0.2 12,-0.2 1,-0.1 10,-0.1 -0.531 53.7-113.6 -85.9 144.2 20.3 5.4 5.6 36 42 A Q E - 0 0 63 10,-2.8 8,-1.9 8,-0.5 2,-0.4 -0.321 32.5-144.1 -64.1 155.5 19.3 1.9 4.4 37 43 A R E -B 43 0B 54 6,-0.2 6,-0.3 8,-0.1 2,-0.0 -0.956 14.2-111.6-122.1 151.2 21.6 -1.0 5.4 38 44 A S > - 0 0 40 4,-2.7 3,-2.0 -2,-0.4 6,-0.0 -0.324 41.7-105.7 -62.0 157.4 22.6 -4.1 3.7 39 45 A R T 3 S+ 0 0 111 1,-0.3 -1,-0.1 2,-0.1 54,-0.1 0.650 122.9 60.6 -65.0 -17.3 21.2 -7.3 5.3 40 46 A Y T 3 S- 0 0 57 2,-0.1 -1,-0.3 52,-0.1 -23,-0.2 0.368 126.4 -97.1 -91.5 1.8 24.7 -7.8 6.8 41 47 A G S < S+ 0 0 0 -3,-2.0 -26,-1.9 1,-0.2 2,-0.4 0.502 76.8 127.4 107.7 10.9 24.6 -4.5 8.6 42 48 A c - 0 0 18 -28,-0.2 -4,-2.7 -27,-0.1 -1,-0.2 -0.843 51.1-126.9-103.2 131.8 26.3 -1.7 6.7 43 49 A E E -B 37 0B 59 -2,-0.4 2,-0.3 -30,-0.4 -19,-0.3 -0.363 27.0-175.8 -63.3 144.7 24.8 1.7 5.8 44 50 A F E - 0 0 78 -8,-1.9 2,-2.3 2,-0.3 -8,-0.5 -0.942 41.5 -85.8-140.2 166.4 24.8 2.9 2.2 45 51 A d E S+ 0 0 58 -2,-0.3 2,-0.3 -21,-0.2 -17,-0.1 -0.362 89.0 99.4 -81.3 68.7 23.7 6.1 0.6 46 52 A K E S- 0 0 143 -2,-2.3 -10,-2.8 -10,-0.2 -2,-0.3 -0.964 72.1-117.7-142.3 135.2 20.0 5.5 -0.0 47 53 A e E -B 35 0B 41 -2,-0.3 -12,-0.2 -12,-0.2 2,-0.2 -0.405 24.6-117.1 -76.7 136.3 17.3 6.9 2.3 48 54 A R - 0 0 54 -14,-2.6 -15,-0.4 1,-0.1 -1,-0.1 -0.528 13.4-141.4 -58.2 146.2 15.0 4.6 4.3 49 55 A L S S+ 0 0 128 -2,-0.2 -1,-0.1 -17,-0.1 -15,-0.1 0.866 84.0 16.6 -85.4 -23.9 11.4 5.0 3.4 50 56 A E S S- 0 0 144 -17,-0.1 -1,-0.1 1,-0.1 -17,-0.0 -0.834 95.5 -83.6-140.9 162.8 10.2 4.6 7.0 51 57 A P - 0 0 87 0, 0.0 2,-0.3 0, 0.0 -17,-0.1 -0.316 37.3-118.4 -70.6 150.5 11.9 4.8 10.4 52 58 A M - 0 0 50 -19,-0.3 2,-0.1 1,-0.1 20,-0.1 -0.729 43.0 -97.9 -76.7 138.1 13.8 1.9 12.0 53 59 A K - 0 0 81 18,-0.6 -1,-0.1 -2,-0.3 3,-0.1 -0.481 37.5-135.1 -58.5 133.2 12.1 0.8 15.3 54 60 A A S S+ 0 0 97 1,-0.1 2,-0.3 -2,-0.1 -1,-0.1 0.804 71.5 8.1 -70.0 -39.1 14.3 2.6 17.8 55 61 A T - 0 0 96 17,-0.2 2,-0.3 2,-0.0 -1,-0.1 -0.969 56.1-164.4-144.6 151.8 14.9 -0.1 20.4 56 62 A f - 0 0 25 -2,-0.3 2,-0.3 17,-0.1 17,-0.1 -0.972 5.3-176.1-141.0 142.0 14.3 -3.8 21.0 57 63 A D > - 0 0 85 -2,-0.3 3,-1.9 15,-0.1 4,-0.4 -0.994 33.9-125.3-133.8 144.1 14.3 -6.0 24.1 58 64 A I G > S+ 0 0 96 -2,-0.3 3,-1.7 1,-0.3 7,-0.1 0.763 107.8 68.5 -51.6 -31.4 13.9 -9.8 24.5 59 65 A S G 3 S+ 0 0 102 1,-0.3 -1,-0.3 -3,-0.0 7,-0.0 0.860 97.7 52.9 -63.1 -28.9 11.1 -9.1 27.1 60 66 A E G < S+ 0 0 89 -3,-1.9 -1,-0.3 2,-0.0 -2,-0.2 0.611 95.4 103.1 -73.1 -19.6 9.0 -7.8 24.2 61 67 A g S < S- 0 0 21 -3,-1.7 3,-0.1 -4,-0.4 14,-0.0 -0.463 71.7-117.8 -81.8 144.4 9.6 -11.0 22.2 62 68 A P > - 0 0 78 0, 0.0 3,-1.9 0, 0.0 -1,-0.1 -0.224 55.0 -71.2 -51.1 159.7 7.4 -14.0 21.5 63 69 A E T 3 S+ 0 0 192 1,-0.2 3,-0.1 15,-0.0 15,-0.0 -0.238 121.3 12.6 -51.5 132.3 8.5 -17.4 22.6 64 70 A G T 3 S+ 0 0 39 1,-0.2 14,-2.5 -3,-0.1 15,-0.5 0.440 110.2 101.3 81.2 1.0 11.5 -18.8 20.7 65 71 A M E < -C 77 0C 57 -3,-1.9 2,-0.3 12,-0.3 12,-0.2 -0.900 46.1-174.8-120.1 150.8 12.2 -15.4 19.1 66 72 A M E -C 76 0C 61 10,-3.1 10,-2.2 -2,-0.3 7,-0.1 -0.928 36.0 -75.7-138.7 168.3 14.7 -12.6 19.7 67 73 A f - 0 0 21 -2,-0.3 2,-0.6 7,-0.2 7,-0.3 -0.166 32.4-137.7 -61.0 144.8 15.5 -9.1 18.4 68 74 A S > - 0 0 2 5,-2.9 4,-2.6 1,-0.1 5,-0.4 -0.921 4.4-151.1 -96.7 129.0 17.1 -8.5 15.1 69 75 A R T 4 S+ 0 0 130 -2,-0.6 -1,-0.1 1,-0.2 27,-0.1 0.565 97.9 57.6 -68.8 -18.9 19.7 -5.7 15.5 70 76 A L T 4 S+ 0 0 15 25,-0.4 -1,-0.2 3,-0.1 26,-0.1 0.869 125.9 14.0 -73.4 -47.2 18.9 -4.9 11.8 71 77 A T T 4 S- 0 0 29 24,-0.5 -18,-0.6 2,-0.2 -2,-0.2 0.468 88.6-133.0-105.1 -14.4 15.2 -4.3 12.3 72 78 A N S < S+ 0 0 27 -4,-2.6 2,-0.3 1,-0.2 -17,-0.2 0.780 72.5 113.4 52.2 33.8 14.8 -4.0 16.1 73 79 A K S S- 0 0 121 -5,-0.4 -5,-2.9 22,-0.2 2,-2.3 -0.831 87.7 -97.7-122.6 167.3 11.9 -6.4 15.9 74 80 A g S S+ 0 0 28 -2,-0.3 -7,-0.2 -7,-0.3 -18,-0.0 -0.379 75.7 132.6 -84.7 63.2 11.6 -9.9 17.2 75 81 A D + 0 0 54 -2,-2.3 2,-0.4 20,-0.1 -1,-0.2 0.649 41.3 81.3 -91.3 -24.9 12.4 -11.4 13.9 76 82 A h E S-C 66 0C 16 -10,-2.2 -10,-3.1 -3,-0.3 2,-0.3 -0.725 74.4-121.7 -98.0 136.8 15.1 -14.0 14.7 77 83 A K E -C 65 0C 130 -2,-0.4 -12,-0.3 -12,-0.2 3,-0.2 -0.594 17.0-144.9 -59.8 134.0 14.8 -17.5 15.9 78 84 A I S S+ 0 0 94 -14,-2.5 2,-0.6 -2,-0.3 -1,-0.1 0.920 92.2 34.3 -65.9 -43.7 16.7 -17.9 19.2 79 85 A D + 0 0 107 -15,-0.5 -1,-0.3 1,-0.1 -2,-0.0 -0.915 56.2 170.2-118.5 109.0 17.6 -21.5 18.3 80 86 A I - 0 0 51 -2,-0.6 20,-0.2 -3,-0.2 -1,-0.1 0.385 42.1-136.2 -91.2 6.3 18.3 -22.2 14.6 81 87 A N + 0 0 118 1,-0.2 2,-0.5 2,-0.0 -2,-0.1 0.892 44.8 160.4 33.3 70.0 19.6 -25.7 15.7 82 88 A i + 0 0 17 1,-0.1 -1,-0.2 2,-0.1 -2,-0.1 -0.965 28.2 174.3-125.1 124.6 22.6 -25.5 13.3 83 89 A R + 0 0 194 -2,-0.5 2,-0.2 17,-0.1 -1,-0.1 0.179 38.4 130.8-118.6 26.6 25.7 -27.6 13.7 84 90 A K - 0 0 110 1,-0.0 2,-0.4 0, 0.0 6,-0.1 -0.450 48.9-143.8 -77.2 145.5 27.5 -26.5 10.5 85 91 A T + 0 0 138 -2,-0.2 17,-0.1 4,-0.1 -2,-0.1 -0.858 26.3 175.1-105.3 130.9 31.0 -25.4 10.3 86 92 A j - 0 0 26 -2,-0.4 4,-0.1 1,-0.1 15,-0.0 -0.985 32.5-150.3-136.0 138.2 31.5 -22.6 7.7 87 93 A P S S+ 0 0 132 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 0.874 107.0 39.1 -65.7 -49.9 34.7 -20.5 6.9 88 94 A N S S- 0 0 88 15,-0.4 0, 0.0 1,-0.2 0, 0.0 0.446 115.4-127.0 -76.3 -9.0 32.6 -17.5 5.8 89 95 A G - 0 0 28 14,-0.1 14,-3.2 15,-0.1 -1,-0.2 -0.072 45.3 -34.1 78.5 178.9 30.1 -18.1 8.7 90 96 A L E -D 102 0D 29 12,-0.2 12,-0.3 -4,-0.1 10,-0.1 -0.329 61.5-107.5 -79.9 151.4 26.4 -18.5 8.4 91 97 A K E - 0 0 49 10,-3.2 8,-2.1 8,-0.3 2,-0.3 -0.367 27.2-145.3 -66.9 149.7 24.1 -16.7 5.9 92 98 A R E -D 98 0D 47 6,-0.2 6,-0.2 8,-0.1 2,-0.1 -0.875 12.0-134.8-109.4 149.5 21.8 -13.9 7.1 93 99 A D > - 0 0 49 4,-2.1 3,-2.4 -2,-0.3 -1,-0.0 -0.233 41.7 -80.6 -88.2-176.6 18.3 -13.4 5.7 94 100 A K T 3 S+ 0 0 156 1,-0.3 -1,-0.0 2,-0.1 -54,-0.0 0.641 131.4 55.0 -65.0 -12.7 16.7 -10.0 4.7 95 101 A L T 3 S- 0 0 54 2,-0.2 -24,-0.5 -20,-0.1 -25,-0.4 0.327 121.9-107.3 -98.1 5.5 15.8 -9.3 8.4 96 102 A G S < S+ 0 0 3 -3,-2.4 2,-0.5 1,-0.2 -27,-0.2 0.701 73.4 141.8 77.1 24.0 19.5 -9.8 9.3 97 103 A h - 0 0 5 -29,-0.1 -4,-2.1 -22,-0.1 -1,-0.2 -0.839 50.2-123.2-102.3 133.5 18.9 -13.2 11.0 98 104 A E E -D 92 0D 86 -2,-0.5 2,-0.3 -6,-0.2 -6,-0.2 -0.387 31.7-179.0 -67.3 142.8 21.4 -16.1 10.8 99 105 A Y E - 0 0 76 -8,-2.1 2,-2.1 2,-0.3 -8,-0.3 -0.875 42.8 -80.7-140.9 169.7 20.1 -19.3 9.4 100 106 A i E S+ 0 0 39 -2,-0.3 2,-0.3 -20,-0.2 -17,-0.1 -0.398 90.1 95.0 -80.7 67.7 21.6 -22.7 8.9 101 107 A E E S- 0 0 80 -2,-2.1 -10,-3.2 -10,-0.2 2,-0.3 -0.981 72.7-116.5-148.8 134.7 23.4 -22.3 5.5 102 108 A j E -D 90 0D 46 -2,-0.3 -12,-0.2 -12,-0.3 -2,-0.0 -0.620 34.2-107.4 -73.3 141.1 27.1 -21.4 5.0 103 109 A R 0 0 101 -14,-3.2 -15,-0.4 -2,-0.3 -14,-0.1 -0.489 360.0 360.0 -63.3 129.7 27.9 -18.1 3.3 104 110 A P 0 0 139 0, 0.0 -1,-0.2 0, 0.0 -16,-0.1 0.949 360.0 360.0 -64.5 360.0 29.1 -18.9 -0.2