==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE INHIBITOR 24-NOV-99 1DGN . COMPND 2 MOLECULE: ICEBERG (PROTEASE INHIBITOR); . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR E.W.HUMKE,S.K.SHRIVER,M.A.STAROVASNIK,W.J.FAIRBROTHER, . 89 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 5784.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 67 75.3 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 . 0 0.0 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 . 0 0.0 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 . 1 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 16 18.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 49 55.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 1.1 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 1 0 0 1 0 0 0 0 0 3 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 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 A A 0 0 151 0, 0.0 2,-0.1 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 39.2 12.4 10.6 -0.4 2 3 A D + 0 0 89 1,-0.1 3,-0.0 2,-0.0 0, 0.0 -0.503 360.0 107.3-162.6 84.3 10.1 7.6 -0.5 3 4 A Q > + 0 0 102 -2,-0.1 4,-1.7 2,-0.1 5,-0.3 -0.151 25.3 141.3-154.7 44.8 6.5 8.1 0.6 4 5 A L H > S+ 0 0 53 1,-0.2 4,-3.0 2,-0.2 5,-0.1 0.968 77.4 46.7 -54.9 -59.5 4.4 7.9 -2.5 5 6 A L H 4 S+ 0 0 5 2,-0.2 6,-0.2 1,-0.2 -1,-0.2 0.934 107.0 59.3 -48.2 -56.3 1.5 6.0 -0.9 6 7 A R H >4 S+ 0 0 110 1,-0.2 3,-1.9 2,-0.2 4,-0.3 0.908 114.7 33.2 -38.0 -69.2 1.4 8.3 2.1 7 8 A K H >< S+ 0 0 152 -4,-1.7 3,-0.7 1,-0.3 -1,-0.2 0.900 124.3 47.2 -57.4 -42.5 0.7 11.4 0.1 8 9 A K T 3X S+ 0 0 68 -4,-3.0 4,-1.5 -5,-0.3 5,-0.3 0.056 83.7 102.3 -87.9 25.0 -1.3 9.4 -2.4 9 10 A R H <> S+ 0 0 108 -3,-1.9 4,-1.1 1,-0.2 -1,-0.2 0.815 79.4 50.1 -76.4 -31.8 -3.1 7.7 0.5 10 11 A R H <> S+ 0 0 172 -3,-0.7 4,-1.3 -4,-0.3 -1,-0.2 0.775 113.1 47.6 -76.7 -28.0 -6.2 9.9 -0.0 11 12 A I H 4 S+ 0 0 43 -4,-0.2 5,-0.4 -6,-0.2 -2,-0.2 0.986 114.3 39.3 -75.7 -70.5 -6.3 9.1 -3.8 12 13 A F H >X S+ 0 0 0 -4,-1.5 4,-2.5 1,-0.2 3,-0.8 0.879 120.1 48.7 -47.4 -45.9 -5.9 5.3 -4.0 13 14 A I H 3< S+ 0 0 21 -4,-1.1 2,-1.1 -5,-0.3 -1,-0.2 0.947 112.3 46.6 -62.2 -51.0 -8.2 4.9 -0.9 14 15 A H T 3< S+ 0 0 115 -4,-1.3 -1,-0.3 -5,-0.2 -2,-0.1 -0.333 127.1 26.1 -89.2 52.8 -11.0 7.2 -2.2 15 16 A S T <4 S+ 0 0 73 -2,-1.1 -2,-0.2 -3,-0.8 -3,-0.2 0.134 80.4 114.2-171.1 -53.1 -11.0 5.7 -5.7 16 17 A V < - 0 0 5 -4,-2.5 -1,-0.3 -5,-0.4 2,-0.2 -0.101 64.8-127.0 -41.6 123.9 -9.8 2.1 -5.8 17 18 A G > - 0 0 32 1,-0.1 4,-1.8 -3,-0.1 -1,-0.1 -0.530 16.8-114.8 -80.2 144.2 -12.8 -0.1 -6.8 18 19 A A H > S+ 0 0 60 1,-0.2 4,-0.9 -2,-0.2 -1,-0.1 0.736 116.9 56.2 -47.0 -23.0 -13.7 -3.1 -4.6 19 20 A G H >> S+ 0 0 51 2,-0.2 4,-1.5 1,-0.2 3,-1.0 0.985 100.8 49.2 -75.0 -62.7 -12.8 -5.1 -7.7 20 21 A T H 3> S+ 0 0 21 1,-0.3 4,-2.5 2,-0.2 -2,-0.2 0.834 105.1 64.2 -45.4 -37.8 -9.2 -4.0 -8.3 21 22 A I H 3X S+ 0 0 2 -4,-1.8 4,-2.8 1,-0.2 5,-0.4 0.930 101.3 47.5 -54.2 -50.5 -8.6 -4.7 -4.6 22 23 A N H X>S+ 0 0 2 -4,-1.9 5,-1.3 1,-0.2 4,-1.2 0.916 101.9 52.7 -51.5 -47.6 1.0 -9.3 -3.9 29 30 A L H ><5S+ 0 0 66 -4,-1.5 3,-0.7 1,-0.2 -1,-0.2 0.907 100.6 61.9 -55.9 -43.7 0.8 -12.9 -2.7 30 31 A E H 3<5S+ 0 0 136 -4,-1.3 -1,-0.2 1,-0.3 -2,-0.2 0.891 108.5 42.1 -49.5 -44.0 2.3 -14.0 -6.0 31 32 A D H <<5S- 0 0 51 -4,-1.4 -1,-0.3 -3,-0.5 -2,-0.2 0.695 105.4-136.5 -76.7 -19.6 5.4 -12.0 -5.2 32 33 A E T <<5 + 0 0 158 -4,-1.2 -3,-0.2 -3,-0.7 -2,-0.1 0.789 58.7 139.4 67.6 28.8 5.2 -13.3 -1.6 33 34 A V < + 0 0 45 -5,-1.3 -4,-0.1 34,-0.1 -5,-0.1 0.885 62.8 47.1 -69.9 -39.0 5.9 -9.8 -0.3 34 35 A I S S- 0 0 25 -6,-0.3 2,-0.3 1,-0.0 26,-0.0 -0.101 83.9-123.4 -88.8-169.3 3.4 -10.1 2.5 35 36 A S >> - 0 0 54 -2,-0.0 4,-3.0 1,-0.0 3,-0.6 -0.954 29.8-100.2-139.0 157.0 2.8 -13.0 5.0 36 37 A Q H 3> S+ 0 0 136 -2,-0.3 4,-0.9 1,-0.3 5,-0.1 0.766 124.4 58.5 -46.0 -26.0 -0.0 -15.3 6.0 37 38 A E H 3> S+ 0 0 152 2,-0.2 4,-1.1 3,-0.1 -1,-0.3 0.958 112.3 34.7 -70.2 -52.3 -0.3 -12.8 8.9 38 39 A D H X> S+ 0 0 26 -3,-0.6 4,-1.4 1,-0.2 3,-1.0 0.941 111.8 60.7 -67.7 -48.4 -0.9 -9.7 6.8 39 40 A M H 3X S+ 0 0 35 -4,-3.0 4,-1.8 1,-0.3 -1,-0.2 0.829 105.4 51.7 -47.4 -33.9 -2.9 -11.6 4.2 40 41 A N H 3X S+ 0 0 80 -4,-0.9 4,-2.1 -5,-0.4 -1,-0.3 0.849 98.3 65.0 -72.7 -36.0 -5.3 -12.4 7.0 41 42 A K H << S+ 0 0 87 -4,-1.1 4,-0.2 -3,-1.0 -2,-0.2 0.936 111.1 34.8 -51.9 -52.7 -5.5 -8.7 8.0 42 43 A V H >< S+ 0 0 13 -4,-1.4 3,-2.7 1,-0.2 -1,-0.2 0.917 112.0 59.7 -69.9 -45.2 -7.2 -7.8 4.8 43 44 A R H 3< S+ 0 0 167 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.825 88.3 76.1 -53.0 -31.8 -9.2 -11.1 4.4 44 45 A D T 3< S- 0 0 117 -4,-2.1 -1,-0.3 -5,-0.1 -2,-0.2 0.775 93.9-149.6 -51.0 -26.7 -10.8 -10.2 7.7 45 46 A E < - 0 0 109 -3,-2.7 -2,-0.1 -4,-0.2 -3,-0.1 0.924 16.2-167.2 51.4 98.2 -12.8 -7.7 5.7 46 47 A N - 0 0 81 1,-0.2 2,-0.2 -4,-0.2 3,-0.1 0.985 44.8 -76.5 -76.1 -71.5 -13.6 -4.8 7.9 47 48 A D S S+ 0 0 111 1,-0.5 5,-0.5 2,-0.1 -1,-0.2 -0.638 86.7 17.2-160.7-141.2 -16.3 -2.8 6.0 48 49 A T S >> S- 0 0 79 -2,-0.2 3,-2.6 3,-0.1 4,-1.5 0.078 83.9 -95.7 -42.8 158.4 -16.7 -0.5 3.1 49 50 A V H 3> S+ 0 0 32 1,-0.3 4,-3.0 2,-0.2 5,-0.4 0.862 123.2 71.6 -46.9 -41.5 -13.9 -0.2 0.6 50 51 A M H 3> S+ 0 0 104 1,-0.2 4,-1.3 2,-0.2 -1,-0.3 0.816 106.9 37.7 -45.5 -33.9 -12.6 2.8 2.5 51 52 A D H <> S+ 0 0 45 -3,-2.6 4,-1.6 2,-0.2 -1,-0.2 0.914 114.6 50.3 -84.7 -50.7 -11.6 0.3 5.2 52 53 A K H X S+ 0 0 38 -4,-1.5 4,-1.1 -5,-0.5 -2,-0.2 0.752 115.6 47.6 -60.6 -24.1 -10.4 -2.6 3.1 53 54 A A H X S+ 0 0 0 -4,-3.0 4,-3.1 -5,-0.3 5,-0.5 0.945 102.8 57.0 -81.4 -55.3 -8.2 -0.1 1.2 54 55 A R H X S+ 0 0 108 -4,-1.3 4,-1.2 -5,-0.4 -2,-0.2 0.840 113.7 43.3 -44.6 -40.3 -6.7 1.7 4.1 55 56 A V H X S+ 0 0 4 -4,-1.6 4,-3.0 2,-0.2 -1,-0.3 0.893 114.1 49.1 -75.4 -41.7 -5.3 -1.6 5.3 56 57 A L H X S+ 0 0 3 -4,-1.1 4,-1.6 -5,-0.2 -2,-0.2 0.949 113.8 44.8 -63.0 -50.7 -4.2 -2.9 1.9 57 58 A I H X S+ 0 0 4 -4,-3.1 4,-1.6 2,-0.2 -1,-0.2 0.853 118.2 45.9 -62.3 -35.8 -2.4 0.3 1.0 58 59 A D H X S+ 0 0 102 -4,-1.2 4,-2.5 -5,-0.5 -2,-0.2 0.979 105.6 55.5 -71.3 -59.5 -0.8 0.4 4.5 59 60 A L H X S+ 0 0 22 -4,-3.0 4,-0.9 1,-0.2 -2,-0.2 0.844 109.6 51.8 -41.6 -41.7 0.3 -3.2 4.8 60 61 A V H >< S+ 0 0 1 -4,-1.6 3,-2.4 -5,-0.2 7,-0.2 0.996 107.8 46.4 -60.6 -68.5 2.2 -2.8 1.5 61 62 A T H >< S+ 0 0 41 -4,-1.6 3,-1.4 1,-0.3 -1,-0.2 0.820 103.7 68.1 -43.8 -35.7 4.2 0.3 2.5 62 63 A G H 3< S+ 0 0 57 -4,-2.5 -1,-0.3 1,-0.3 -2,-0.2 0.867 88.4 62.9 -54.4 -39.1 4.9 -1.4 5.7 63 64 A K T << S- 0 0 80 -3,-2.4 -1,-0.3 -4,-0.9 4,-0.3 0.074 123.3 -99.3 -76.0 27.8 7.1 -4.0 3.8 64 65 A G X> - 0 0 26 -3,-1.4 3,-1.1 1,-0.2 4,-0.6 -0.017 45.1 -67.2 77.9 172.6 9.3 -1.1 2.9 65 66 A P H 3> S+ 0 0 68 0, 0.0 4,-0.9 0, 0.0 -1,-0.2 0.597 119.3 83.9 -74.0 -10.7 9.4 0.9 -0.4 66 67 A K H 3> S+ 0 0 157 -3,-0.3 4,-0.6 1,-0.2 3,-0.1 0.814 93.0 46.8 -61.3 -29.5 10.7 -2.2 -2.1 67 68 A S H <> S+ 0 0 4 -3,-1.1 4,-2.4 -4,-0.3 3,-0.2 0.877 94.3 73.0 -79.2 -41.5 7.0 -3.3 -2.4 68 69 A C H X S+ 0 0 28 -4,-0.6 4,-2.6 1,-0.2 5,-0.3 0.810 93.0 61.2 -42.4 -35.4 5.7 0.1 -3.6 69 70 A C H X S+ 0 0 51 -4,-0.9 4,-1.9 1,-0.2 -1,-0.2 0.987 107.7 37.8 -57.4 -65.7 7.4 -0.8 -6.9 70 71 A K H X S+ 0 0 81 -4,-0.6 4,-3.1 -3,-0.2 5,-0.3 0.821 115.7 59.2 -56.6 -32.3 5.4 -4.0 -7.7 71 72 A F H X S+ 0 0 0 -4,-2.4 4,-2.8 2,-0.2 5,-0.2 0.988 106.7 41.6 -61.0 -63.6 2.4 -2.2 -6.3 72 73 A I H X S+ 0 0 29 -4,-2.6 4,-1.4 1,-0.2 -1,-0.2 0.831 118.5 50.6 -54.3 -34.2 2.3 0.7 -8.7 73 74 A K H X S+ 0 0 116 -4,-1.9 4,-1.4 -5,-0.3 3,-0.4 0.980 111.4 43.1 -69.0 -59.0 3.1 -1.7 -11.5 74 75 A H H X S+ 0 0 22 -4,-3.1 4,-1.5 1,-0.2 -2,-0.2 0.871 113.3 55.0 -55.2 -39.1 0.5 -4.3 -10.9 75 76 A L H X S+ 0 0 0 -4,-2.8 4,-2.9 -5,-0.3 8,-0.3 0.871 100.4 59.6 -63.1 -38.7 -2.1 -1.5 -10.3 76 77 A C H < S+ 0 0 44 -4,-1.4 -1,-0.2 -3,-0.4 -2,-0.2 0.908 110.8 40.0 -57.0 -45.5 -1.3 0.0 -13.7 77 78 A E H < S+ 0 0 144 -4,-1.4 -1,-0.2 1,-0.2 -2,-0.2 0.755 117.7 49.7 -76.2 -25.7 -2.3 -3.2 -15.5 78 79 A E H < S+ 0 0 79 -4,-1.5 -2,-0.2 1,-0.3 -1,-0.2 0.811 130.6 10.1 -81.5 -33.1 -5.3 -3.7 -13.2 79 80 A D X + 0 0 32 -4,-2.9 4,-1.3 -5,-0.2 -1,-0.3 -0.809 54.9 177.2-150.3 103.8 -6.6 -0.2 -13.5 80 81 A P T 4 S+ 0 0 103 0, 0.0 7,-0.1 0, 0.0 -4,-0.1 0.672 84.0 59.3 -81.6 -14.9 -5.3 2.4 -16.1 81 82 A Q T >4 S+ 0 0 122 2,-0.2 3,-1.5 1,-0.1 4,-0.4 0.988 114.6 29.1 -73.9 -65.6 -7.9 5.0 -15.0 82 83 A L G >4 S+ 0 0 3 1,-0.3 3,-1.9 2,-0.2 4,-0.3 0.914 112.8 66.0 -61.4 -43.5 -6.9 5.4 -11.3 83 84 A A G >< S+ 0 0 6 -4,-1.3 3,-0.6 1,-0.3 -1,-0.3 0.582 84.1 81.6 -56.1 -6.1 -3.3 4.5 -12.1 84 85 A S G X S+ 0 0 83 -3,-1.5 3,-0.8 1,-0.2 -1,-0.3 0.925 91.9 43.6 -66.1 -45.1 -3.5 7.8 -14.0 85 86 A K G < S+ 0 0 120 -3,-1.9 -1,-0.2 -4,-0.4 -2,-0.2 0.397 125.3 38.1 -79.8 3.3 -2.9 9.8 -10.9 86 87 A M G < S+ 0 0 1 -3,-0.6 3,-0.3 -4,-0.3 -2,-0.2 0.171 86.2 99.4-135.2 10.2 -0.2 7.2 -10.0 87 88 A G < + 0 0 33 -3,-0.8 -3,-0.1 1,-0.2 -2,-0.1 -0.180 38.6 158.5 -93.5 39.5 1.2 6.6 -13.5 88 89 A L 0 0 111 1,-0.3 -1,-0.2 -2,-0.2 -4,-0.0 0.736 360.0 360.0 -32.5 -33.6 4.2 9.0 -12.8 89 90 A H 0 0 231 -3,-0.3 -1,-0.3 0, 0.0 -2,-0.1 0.234 360.0 360.0-171.1 360.0 5.8 7.1 -15.7