==== 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 30-MAR-05 1Z8G . COMPND 2 MOLECULE: SERINE PROTEASE HEPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR S.HERTER,D.E.PIPER,W.AARON,T.GABRIELE,G.CUTLER,P.CAO,A.S.BHA . 370 3 8 7 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15570.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 239 64.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 11 3.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 104 28.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 30 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 43 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 26 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 0.8 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 2 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 PARALLEL BRIDGES PER LADDER . 5 5 2 5 2 3 1 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 1 1 0 0 1 0 1 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 49 A E 0 0 215 0, 0.0 310,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 165.1 26.4 -9.9 -0.6 2 50 A P - 0 0 107 0, 0.0 310,-0.1 0, 0.0 2,-0.0 -0.204 360.0-123.5 -50.7 130.6 22.6 -10.1 -0.2 3 51 A L - 0 0 72 1,-0.1 311,-0.2 311,-0.1 310,-0.1 -0.297 27.7 -98.3 -73.3 159.2 21.0 -6.6 0.0 4 52 A Y - 0 0 20 309,-2.5 -1,-0.1 2,-0.1 41,-0.1 -0.589 27.9-126.6 -77.8 141.4 18.9 -5.5 2.9 5 53 A P S S+ 0 0 37 0, 0.0 13,-2.7 0, 0.0 2,-0.5 0.593 96.2 59.8 -65.1 -12.3 15.1 -5.9 2.3 6 54 A V E S+A 17 0A 2 11,-0.2 2,-0.3 38,-0.1 11,-0.2 -0.982 70.1 172.7-119.8 129.3 14.5 -2.2 3.2 7 55 A Q E -A 16 0A 4 9,-2.9 9,-2.9 -2,-0.5 2,-0.4 -0.942 22.0-150.9-134.8 156.9 16.3 0.5 1.3 8 56 A V E -A 15 0A 32 -2,-0.3 7,-0.2 7,-0.2 2,-0.2 -0.995 27.2-117.9-129.4 133.5 16.3 4.3 1.0 9 57 A S > - 0 0 25 5,-2.3 4,-1.4 -2,-0.4 91,-0.1 -0.494 7.6-154.6 -72.4 137.4 17.1 6.2 -2.2 10 58 A S T 4 S+ 0 0 135 -2,-0.2 -1,-0.1 2,-0.2 0, 0.0 0.655 94.4 58.8 -82.5 -15.0 20.1 8.5 -2.2 11 59 A A T 4 S- 0 0 89 3,-0.1 -1,-0.1 1,-0.1 -2,-0.0 0.913 134.8 -11.6 -80.3 -47.0 18.4 10.5 -5.0 12 60 A D T 4 S- 0 0 56 2,-0.1 -2,-0.2 88,-0.0 -1,-0.1 0.193 89.1-110.1-143.2 19.0 15.2 11.5 -3.3 13 61 A A < + 0 0 17 -4,-1.4 87,-2.9 1,-0.2 41,-0.1 0.594 57.2 162.5 61.4 16.1 15.0 9.5 -0.1 14 62 A R B -E 99 0B 2 85,-0.3 -5,-2.3 -6,-0.1 2,-0.4 -0.378 38.7-123.2 -65.9 140.5 12.1 7.3 -1.3 15 63 A L E -A 8 0A 0 83,-2.4 13,-0.6 -7,-0.2 2,-0.4 -0.715 28.3-169.8 -86.5 137.6 11.7 4.1 0.8 16 64 A M E -AB 7 27A 25 -9,-2.9 -9,-2.9 -2,-0.4 2,-0.4 -0.997 3.5-165.6-131.4 130.7 11.8 0.8 -1.1 17 65 A V E -AB 6 26A 0 9,-2.7 9,-2.7 -2,-0.4 -11,-0.2 -0.959 23.4-116.8-120.9 136.0 10.9 -2.6 0.3 18 66 A F E - B 0 25A 74 -13,-2.7 2,-0.7 -2,-0.4 7,-0.2 -0.437 15.3-152.8 -71.5 136.5 11.8 -5.9 -1.3 19 67 A D E >>> - B 0 24A 10 5,-3.1 4,-2.2 -2,-0.2 5,-1.0 -0.925 5.5-165.8-110.0 103.2 8.9 -8.2 -2.4 20 68 A K T 345S+ 0 0 175 -2,-0.7 -1,-0.1 1,-0.2 5,-0.0 0.693 83.4 62.0 -64.7 -19.2 10.3 -11.8 -2.2 21 69 A T T 345S+ 0 0 107 1,-0.2 -1,-0.2 -3,-0.1 -3,-0.0 0.853 121.6 21.3 -74.9 -33.6 7.4 -13.2 -4.3 22 70 A E T <45S- 0 0 128 -3,-0.7 -2,-0.2 2,-0.1 -1,-0.2 0.579 97.0-127.2-103.3 -17.9 8.3 -11.1 -7.3 23 71 A G T <5S+ 0 0 43 -4,-2.2 -3,-0.2 1,-0.2 2,-0.1 0.678 71.6 125.3 66.7 20.3 11.9 -10.3 -6.5 24 72 A T E < -B 19 0A 29 -5,-1.0 -5,-3.1 43,-0.1 2,-0.4 -0.465 63.2-118.1-104.0 174.6 11.0 -6.7 -7.1 25 73 A W E -B 18 0A 40 -7,-0.2 42,-3.0 40,-0.2 2,-0.3 -0.936 30.2-166.0-113.8 135.5 11.2 -3.5 -5.1 26 74 A R E -B 17 0A 31 -9,-2.7 -9,-2.7 -2,-0.4 43,-0.2 -0.874 16.3-123.0-122.4 157.2 8.0 -1.7 -4.1 27 75 A L E -Bc 16 69A 1 41,-2.2 43,-2.4 -2,-0.3 2,-0.7 -0.507 29.0-112.0 -90.5 163.6 7.3 1.8 -2.8 28 76 A L E - c 0 70A 1 -13,-0.6 70,-2.8 70,-0.3 43,-0.2 -0.888 31.5-126.5-101.1 115.0 5.4 2.4 0.5 29 77 A a B -F 97 0B 17 41,-2.8 43,-0.3 -2,-0.7 68,-0.3 -0.344 32.1-103.7 -61.7 135.1 2.0 4.0 -0.0 30 78 A S + 0 0 11 66,-2.7 2,-0.3 26,-0.2 66,-0.1 -0.313 51.3 163.2 -61.3 139.5 1.5 7.2 1.9 31 79 A S > - 0 0 22 -3,-0.1 3,-1.4 40,-0.0 6,-0.1 -0.892 55.8 -93.7-147.3 175.2 -0.7 6.9 5.0 32 80 A R T 3 S+ 0 0 230 1,-0.3 3,-0.3 -2,-0.3 -2,-0.1 0.611 122.0 62.8 -71.2 -8.9 -1.5 8.8 8.2 33 81 A S T 3> + 0 0 32 1,-0.2 4,-2.5 2,-0.1 3,-0.3 0.102 64.2 121.2-101.7 21.2 1.2 6.7 9.9 34 82 A N H <> + 0 0 16 -3,-1.4 4,-2.8 1,-0.2 5,-0.2 0.872 69.4 57.9 -50.6 -44.4 4.0 8.0 7.6 35 83 A A H > S+ 0 0 63 -3,-0.3 4,-2.1 1,-0.2 -1,-0.2 0.922 112.8 36.8 -54.7 -52.0 5.9 9.3 10.7 36 84 A R H > S+ 0 0 97 -3,-0.3 4,-3.1 2,-0.2 5,-0.3 0.836 114.7 55.1 -73.1 -33.0 6.2 6.0 12.4 37 85 A V H X S+ 0 0 2 -4,-2.5 4,-2.4 2,-0.2 -2,-0.2 0.929 111.0 46.7 -64.5 -41.3 6.7 4.0 9.2 38 86 A A H X S+ 0 0 0 -4,-2.8 4,-2.4 -5,-0.2 -2,-0.2 0.928 114.1 47.9 -64.2 -46.1 9.6 6.3 8.4 39 87 A G H X S+ 0 0 10 -4,-2.1 4,-2.4 -5,-0.2 -2,-0.2 0.939 113.7 45.1 -60.2 -50.2 11.0 5.9 11.9 40 88 A L H X S+ 0 0 5 -4,-3.1 4,-3.0 1,-0.2 -1,-0.2 0.895 112.2 53.1 -62.2 -41.1 10.7 2.1 11.9 41 89 A S H X S+ 0 0 0 -4,-2.4 4,-2.0 -5,-0.3 -1,-0.2 0.930 110.3 46.6 -60.7 -46.9 12.1 1.9 8.4 42 90 A b H X>S+ 0 0 0 -4,-2.4 5,-2.5 2,-0.2 4,-0.6 0.927 114.2 47.9 -61.9 -43.9 15.2 3.9 9.4 43 91 A E H ><5S+ 0 0 5 -4,-2.4 3,-1.4 1,-0.2 -2,-0.2 0.930 109.4 53.9 -61.7 -45.1 15.7 1.9 12.6 44 92 A E H 3<5S+ 0 0 0 -4,-3.0 187,-2.6 1,-0.3 -1,-0.2 0.869 107.4 51.1 -57.2 -40.3 15.3 -1.4 10.6 45 93 A M H 3<5S- 0 0 6 -4,-2.0 -1,-0.3 185,-0.2 -2,-0.2 0.556 124.5 -99.8 -77.5 -9.2 18.0 -0.4 8.2 46 94 A G T <<5S+ 0 0 1 -3,-1.4 182,-2.9 -4,-0.6 -3,-0.2 0.512 81.8 128.3 105.0 1.2 20.5 0.5 10.9 47 95 A F < - 0 0 7 -5,-2.5 -1,-0.4 -6,-0.2 3,-0.1 -0.562 66.1-121.9 -83.8 159.5 20.1 4.2 11.0 48 96 A L S S- 0 0 10 55,-0.4 2,-0.3 95,-0.2 -5,-0.1 0.893 74.4 -44.5 -70.7 -38.5 19.3 5.8 14.4 49 97 A R - 0 0 79 54,-0.1 54,-2.0 -7,-0.1 2,-0.5 -0.966 63.7 -78.0-175.2 177.8 16.0 7.4 13.4 50 98 A A E -G 102 0B 27 -2,-0.3 52,-0.3 52,-0.2 3,-0.1 -0.870 27.4-164.9 -98.3 126.3 14.2 9.4 10.7 51 99 A L E S- 0 0 98 50,-2.9 2,-0.3 -2,-0.5 -1,-0.2 0.928 72.7 -23.5 -73.3 -46.8 15.1 13.1 10.8 52 100 A T E -G 101 0B 79 49,-1.0 49,-2.2 -14,-0.1 -1,-0.3 -0.908 60.6-153.7-153.3 174.7 12.1 14.0 8.6 53 101 A H E +G 100 0B 81 -2,-0.3 2,-0.3 47,-0.2 47,-0.2 -0.952 12.2 176.7-151.4 165.5 9.8 12.4 6.0 54 102 A S E -G 99 0B 62 45,-2.3 45,-2.6 -2,-0.3 2,-0.3 -0.959 29.1 -95.9-161.9 175.5 7.7 13.5 3.1 55 103 A E E -G 98 0B 93 -2,-0.3 2,-0.3 43,-0.2 43,-0.2 -0.823 27.3-163.8-105.8 145.2 5.4 12.5 0.3 56 104 A L E -G 97 0B 35 41,-2.2 41,-2.0 -2,-0.3 2,-0.5 -0.888 14.5-135.8-123.9 153.3 6.4 12.0 -3.4 57 105 A D E >> -G 96 0B 28 -2,-0.3 4,-3.1 39,-0.2 3,-1.7 -0.958 3.7-149.9-113.9 118.9 4.1 11.7 -6.4 58 106 A V H 3> S+ 0 0 44 37,-2.5 4,-1.6 -2,-0.5 -1,-0.1 0.792 96.9 64.2 -56.8 -26.1 4.8 9.0 -8.9 59 107 A R H 34 S+ 0 0 193 1,-0.2 -1,-0.3 36,-0.2 4,-0.1 0.786 120.6 19.6 -70.2 -25.1 3.5 11.2 -11.6 60 108 A T H <4 S+ 0 0 123 -3,-1.7 -2,-0.2 2,-0.1 -1,-0.2 0.569 132.5 42.8-117.0 -18.1 6.3 13.8 -11.1 61 109 A A H < S- 0 0 33 -4,-3.1 -3,-0.2 1,-0.1 -2,-0.2 0.594 97.0-140.9-102.6 -16.3 8.9 11.7 -9.3 62 110 A G < - 0 0 31 -4,-1.6 -2,-0.1 -5,-0.4 -1,-0.1 -0.009 26.8 -87.2 73.7 171.7 8.6 8.5 -11.4 63 111 A A - 0 0 39 3,-0.1 -1,-0.1 -4,-0.1 -4,-0.1 0.717 49.6-160.0 -87.7 -25.1 8.8 4.9 -10.1 64 112 A A S S- 0 0 66 1,-0.2 3,-0.1 -6,-0.1 -2,-0.0 0.906 71.1 -27.8 42.0 65.7 12.6 4.8 -10.3 65 113 A G S S+ 0 0 69 1,-0.3 2,-0.3 -41,-0.0 -1,-0.2 0.819 110.7 114.8 80.0 28.0 13.2 1.1 -10.3 66 114 A T - 0 0 16 -42,-0.1 -1,-0.3 -50,-0.0 2,-0.3 -0.909 50.9-151.7-128.1 159.4 10.2 -0.1 -8.4 67 115 A S - 0 0 70 -42,-3.0 2,-0.2 -2,-0.3 -43,-0.1 -0.651 62.2 -38.5-133.2 77.7 7.2 -2.2 -9.4 68 116 A G S S- 0 0 29 -2,-0.3 -41,-2.2 -42,-0.1 2,-0.3 -0.566 71.7 -72.5 109.1-168.7 4.1 -1.4 -7.4 69 117 A F E -cD 27 90A 28 21,-0.7 21,-1.5 -43,-0.2 2,-0.4 -0.886 18.1-145.5-134.7 161.0 3.3 -0.5 -3.8 70 118 A F E -cD 28 89A 14 -43,-2.4 -41,-2.8 -2,-0.3 2,-0.4 -0.920 18.8-149.3-120.1 143.1 3.1 -1.9 -0.3 71 119 A c E - D 0 88A 39 17,-3.0 17,-1.7 -2,-0.4 2,-0.4 -0.953 14.6-126.4-116.9 140.0 0.5 -0.7 2.1 72 120 A V E - D 0 87A 15 -2,-0.4 2,-1.3 -43,-0.3 15,-0.2 -0.716 14.3-129.8 -89.1 130.3 1.0 -0.6 5.9 73 121 A D >> - 0 0 76 13,-3.1 4,-2.4 -2,-0.4 3,-0.7 -0.685 22.0-166.4 -76.7 98.4 -1.5 -2.3 8.2 74 122 A E T 34 S+ 0 0 69 -2,-1.3 -1,-0.2 1,-0.2 -2,-0.0 0.616 84.3 58.8 -67.9 -11.1 -2.0 0.6 10.5 75 123 A G T 34 S+ 0 0 52 2,-0.1 -1,-0.2 1,-0.1 4,-0.2 0.812 114.0 34.4 -80.1 -34.3 -3.8 -1.7 12.9 76 124 A R T X4 S+ 0 0 130 -3,-0.7 3,-1.1 10,-0.1 -2,-0.2 0.727 99.7 80.3 -91.8 -24.9 -0.8 -4.0 13.3 77 125 A L G >< S+ 0 0 9 -4,-2.4 3,-1.4 1,-0.3 -3,-0.1 0.864 88.0 54.8 -50.4 -46.5 2.0 -1.4 13.0 78 126 A P G 3 S+ 0 0 92 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.808 111.2 46.9 -60.9 -28.1 1.8 -0.3 16.6 79 127 A H G < S+ 0 0 166 -3,-1.1 2,-0.3 -4,-0.2 -2,-0.2 -0.077 101.2 81.6-106.0 34.6 2.2 -3.8 17.8 80 128 A T < - 0 0 23 -3,-1.4 3,-0.1 1,-0.1 -3,-0.0 -0.948 48.8-167.1-138.1 156.3 5.2 -4.9 15.7 81 129 A Q S S+ 0 0 124 -2,-0.3 2,-0.5 1,-0.2 -1,-0.1 0.495 80.6 65.5-113.7 -14.0 9.0 -4.5 15.6 82 130 A R > - 0 0 82 1,-0.1 3,-1.2 -5,-0.0 4,-0.4 -0.952 64.0-157.5-117.7 119.6 9.4 -5.6 12.0 83 131 A L G > S+ 0 0 0 -2,-0.5 3,-1.7 1,-0.3 -1,-0.1 0.859 90.9 65.5 -58.5 -39.8 8.0 -3.6 9.1 84 132 A L G > S+ 0 0 64 1,-0.3 3,-0.6 2,-0.2 -1,-0.3 0.724 95.0 60.0 -57.4 -24.6 8.0 -6.6 6.8 85 133 A E G < S+ 0 0 113 -3,-1.2 -1,-0.3 1,-0.2 -2,-0.2 0.673 105.8 45.6 -80.1 -17.5 5.3 -8.3 8.9 86 134 A V G < S+ 0 0 3 -3,-1.7 -13,-3.1 -4,-0.4 2,-0.3 0.120 93.7 92.4-114.6 22.9 2.8 -5.5 8.5 87 135 A I E < +D 72 0A 27 -3,-0.6 2,-0.3 -15,-0.2 -15,-0.2 -0.878 42.1 173.8-120.0 150.1 2.8 -4.8 4.8 88 136 A S E -D 71 0A 74 -17,-1.7 -17,-3.0 -2,-0.3 2,-0.1 -0.985 40.6 -87.4-148.9 152.5 0.8 -6.1 1.9 89 137 A V E +D 70 0A 76 -2,-0.3 2,-0.3 -19,-0.2 -19,-0.2 -0.349 52.3 166.8 -62.9 136.9 0.6 -5.4 -1.8 90 138 A c E -D 69 0A 29 -21,-1.5 -21,-0.7 1,-0.1 -61,-0.0 -0.971 44.7-119.5-148.7 162.3 -1.9 -2.7 -2.8 91 139 A D - 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