==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-OCT-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE INHIBITOR 08-OCT-12 4HGU . COMPND 2 MOLECULE: SILK PROTEASE INHIBITOR 2; . SOURCE 2 ORGANISM_SCIENTIFIC: GALLERIA MELLONELLA; . AUTHOR S.KRZYWDA,M.JASKOLSKI,A.DVORNYK,B.KLUDKIEWICZ,K.GRZELAK,W.ZA . 40 1 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 3150.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 20 50.0 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 . 8 20.0 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 . 1 2.5 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 . 3 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 2 5.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 5 12.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 2.5 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 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 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 . 0 1 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 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 1 A E 0 0 233 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 147.8 -14.6 20.2 -4.2 2 2 A A - 0 0 80 1,-0.1 2,-0.7 2,-0.0 0, 0.0 -0.300 360.0-129.2 -56.9 143.0 -10.9 20.2 -3.7 3 3 A A + 0 0 103 1,-0.2 -1,-0.1 0, 0.0 3,-0.0 -0.816 43.0 156.3 -92.8 108.9 -9.0 17.6 -5.8 4 4 A V + 0 0 86 -2,-0.7 2,-0.3 2,-0.1 -1,-0.2 0.686 41.5 75.3-116.0 -20.0 -6.9 15.9 -3.3 5 5 A a S S- 0 0 23 1,-0.1 2,-0.1 19,-0.1 18,-0.0 -0.711 70.2-126.7 -97.6 149.2 -6.0 12.4 -4.7 6 6 A T - 0 0 93 -2,-0.3 19,-0.2 2,-0.1 18,-0.1 -0.406 19.0-120.4 -82.3 166.0 -3.5 11.5 -7.4 7 7 A T + 0 0 129 -2,-0.1 2,-0.4 2,-0.1 -1,-0.1 0.241 64.5 135.8 -87.6 11.0 -4.3 9.4 -10.5 8 8 A E - 0 0 140 1,-0.1 2,-0.8 2,-0.1 -2,-0.1 -0.486 56.2-131.2 -64.6 119.5 -1.7 6.8 -9.6 9 9 A W + 0 0 140 -2,-0.4 13,-0.2 1,-0.1 -1,-0.1 -0.650 56.6 134.2 -84.8 110.3 -3.4 3.5 -10.2 10 10 A D - 0 0 113 11,-2.9 13,-0.3 -2,-0.8 27,-0.1 -0.660 50.3-149.4-146.4 73.7 -3.0 1.1 -7.3 11 11 A P - 0 0 13 0, 0.0 26,-2.2 0, 0.0 2,-0.3 -0.093 20.6-173.5 -70.8 155.8 -6.6 -0.0 -7.1 12 12 A V E -AB 20 36A 6 8,-2.3 8,-2.9 24,-0.2 2,-0.6 -0.922 24.1-120.8-135.4 161.8 -8.7 -1.1 -4.1 13 13 A b E -AB 19 35A 4 22,-3.0 21,-3.0 -2,-0.3 22,-1.4 -0.922 23.3-146.8-110.5 116.2 -12.2 -2.5 -3.9 14 14 A G E > - B 0 33A 0 4,-2.8 3,-2.2 -2,-0.6 19,-0.2 -0.459 24.4-118.6 -78.4 154.1 -14.8 -0.7 -1.8 15 15 A K T 3 S+ 0 0 155 17,-3.0 18,-0.1 1,-0.3 -1,-0.1 0.646 114.0 69.3 -63.4 -15.4 -17.6 -2.5 0.1 16 16 A D T 3 S- 0 0 69 16,-0.3 -1,-0.3 2,-0.2 3,-0.1 0.462 120.1-109.1 -76.3 -3.5 -19.9 -0.6 -2.2 17 17 A G S < S+ 0 0 59 -3,-2.2 2,-0.4 1,-0.3 -2,-0.1 0.678 79.9 123.4 77.5 23.4 -18.7 -2.8 -5.1 18 18 A K - 0 0 131 -4,-0.1 -4,-2.8 20,-0.0 2,-0.4 -0.915 61.3-126.8-115.7 138.9 -16.8 -0.1 -6.8 19 19 A T E -A 13 0A 56 -2,-0.4 2,-0.4 -6,-0.2 -6,-0.2 -0.705 22.7-155.8 -77.9 129.6 -13.1 -0.1 -7.7 20 20 A Y E -A 12 0A 33 -8,-2.9 -8,-2.3 -2,-0.4 17,-0.1 -0.862 19.9-127.4-107.2 142.0 -11.3 3.0 -6.4 21 21 A S S S- 0 0 43 -2,-0.4 -11,-2.9 -10,-0.2 2,-0.3 0.790 84.5 -18.6 -66.5 -30.5 -8.1 4.1 -8.2 22 22 A N S > S- 0 0 18 -13,-0.2 4,-1.5 -11,-0.1 3,-0.4 -0.942 80.9 -83.8-160.2 176.8 -6.1 4.1 -5.0 23 23 A L H > S+ 0 0 87 -13,-0.3 4,-2.9 -2,-0.3 5,-0.2 0.812 120.8 62.0 -59.7 -31.5 -6.7 4.3 -1.2 24 24 A a H > S+ 0 0 43 1,-0.2 4,-3.0 2,-0.2 5,-0.3 0.938 103.3 49.5 -62.4 -41.6 -7.1 8.1 -1.2 25 25 A W H > S+ 0 0 106 -3,-0.4 4,-1.5 1,-0.2 -1,-0.2 0.924 113.9 45.8 -60.3 -45.2 -10.1 7.9 -3.5 26 26 A L H X>S+ 0 0 2 -4,-1.5 5,-1.7 2,-0.2 4,-0.6 0.947 115.9 45.1 -59.2 -54.3 -11.7 5.2 -1.2 27 27 A N H ><5S+ 0 0 109 -4,-2.9 3,-1.3 1,-0.2 -2,-0.2 0.920 111.2 51.6 -65.1 -42.3 -10.9 7.1 2.0 28 28 A E H 3<5S+ 0 0 133 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.847 108.3 53.9 -63.0 -31.9 -12.0 10.5 0.7 29 29 A A H 3<5S- 0 0 55 -4,-1.5 -1,-0.3 -5,-0.3 -2,-0.2 0.585 109.6-124.4 -74.1 -17.4 -15.3 8.9 -0.4 30 30 A G T <<5 + 0 0 67 -3,-1.3 2,-0.3 -4,-0.6 -3,-0.2 0.660 60.9 145.6 79.4 17.3 -16.0 7.5 3.1 31 31 A V < - 0 0 27 -5,-1.7 -1,-0.3 1,-0.1 2,-0.2 -0.698 50.7-117.0 -94.4 136.5 -16.3 4.0 1.8 32 32 A G - 0 0 37 -2,-0.3 -17,-3.0 -3,-0.1 2,-0.4 -0.456 30.7-112.4 -69.1 143.7 -15.1 0.9 3.7 33 33 A L E +B 14 0A 72 -19,-0.2 -19,-0.2 1,-0.2 3,-0.1 -0.603 30.9 178.7 -75.3 129.7 -12.3 -1.2 2.2 34 34 A D E - 0 0 99 -21,-3.0 2,-0.3 -2,-0.4 -20,-0.2 0.873 66.1 -35.6 -86.7 -60.8 -13.4 -4.7 1.1 35 35 A H E -B 13 0A 70 -22,-1.4 -22,-3.0 2,-0.2 -1,-0.4 -0.991 63.7 -91.2-157.4 161.3 -9.9 -5.8 -0.3 36 36 A E E S+B 12 0A 159 -2,-0.3 -24,-0.2 -24,-0.2 2,-0.1 -0.430 88.8 45.0 -73.5 154.5 -6.9 -4.5 -2.1 37 37 A G S S- 0 0 24 -26,-2.2 -2,-0.2 -2,-0.1 -17,-0.2 -0.144 104.6 -51.3 90.4 164.3 -6.9 -4.8 -5.8 38 38 A E - 0 0 87 1,-0.1 -25,-0.2 -26,-0.1 2,-0.1 -0.280 67.4 -94.6 -72.2 155.1 -9.7 -3.9 -8.1 39 39 A b 0 0 27 -27,-0.4 -1,-0.1 1,-0.0 -20,-0.1 -0.418 360.0 360.0 -63.1 150.5 -13.1 -5.3 -7.5 40 40 A L 0 0 219 -3,-0.1 -1,-0.0 -2,-0.1 -3,-0.0 -0.862 360.0 360.0-127.0 360.0 -14.1 -8.5 -9.3