==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-JUL-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE INHIBITOR 25-JUL-12 4GA7 . COMPND 2 MOLECULE: LEUKOCYTE ELASTASE INHIBITOR; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR L.WANG,Q.LI,L.WU,K.ZHANG,L.TONG,F.SUN,Z.FAN . 736 4 1 0 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 32859.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 544 73.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 43 5.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 156 21.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.3 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 . 1 0.1 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 . 76 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 60 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 178 24.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 1.4 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 4 0 2 0 3 1 2 2 0 0 0 0 0 3 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 0 3 1 0 0 1 1 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 . 4 0 2 0 2 2 6 2 0 4 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 2 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 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 M 0 0 159 0, 0.0 4,-0.1 0, 0.0 62,-0.0 0.000 360.0 360.0 360.0 -48.0 41.0 25.3 4.9 2 2 A E > + 0 0 141 2,-0.1 4,-0.7 3,-0.1 61,-0.0 -0.011 360.0 88.3-132.0 25.0 41.1 24.9 1.1 3 3 A Q H > S+ 0 0 73 2,-0.2 4,-2.6 3,-0.1 5,-0.1 0.794 90.7 50.9 -82.1 -38.4 44.9 24.2 0.6 4 4 A L H > S+ 0 0 1 2,-0.2 4,-3.2 1,-0.2 5,-0.2 0.878 104.9 56.7 -65.2 -41.9 44.2 20.5 1.1 5 5 A S H > S+ 0 0 14 1,-0.2 4,-1.2 2,-0.2 356,-0.2 0.898 111.6 43.0 -54.5 -45.2 41.4 20.7 -1.5 6 6 A S H X S+ 0 0 36 -4,-0.7 4,-2.0 2,-0.2 -2,-0.2 0.902 114.3 50.3 -69.5 -45.0 44.0 22.0 -4.0 7 7 A A H X S+ 0 0 1 -4,-2.6 4,-2.2 1,-0.2 -2,-0.2 0.958 110.1 49.7 -55.6 -55.4 46.7 19.5 -2.9 8 8 A N H X S+ 0 0 5 -4,-3.2 4,-1.3 1,-0.2 -1,-0.2 0.759 111.3 47.7 -59.6 -32.8 44.4 16.5 -3.2 9 9 A T H X S+ 0 0 6 -4,-1.2 4,-2.6 -5,-0.2 5,-0.2 0.872 107.3 55.5 -79.2 -38.9 43.2 17.3 -6.7 10 10 A R H X S+ 0 0 104 -4,-2.0 4,-2.1 1,-0.2 -2,-0.2 0.958 113.2 43.5 -51.2 -51.3 46.7 18.0 -8.0 11 11 A F H X S+ 0 0 0 -4,-2.2 4,-2.7 47,-0.2 -1,-0.2 0.821 108.1 59.5 -64.8 -34.6 47.5 14.5 -6.8 12 12 A A H X S+ 0 0 0 -4,-1.3 4,-2.9 2,-0.2 -1,-0.2 0.953 110.1 41.4 -58.0 -50.5 44.3 13.1 -8.2 13 13 A L H X S+ 0 0 8 -4,-2.6 4,-2.1 1,-0.2 5,-0.2 0.867 112.7 54.9 -67.4 -35.9 45.2 14.2 -11.7 14 14 A D H X S+ 0 0 62 -4,-2.1 4,-1.6 -5,-0.2 -1,-0.2 0.898 113.6 42.4 -60.0 -42.5 48.8 13.0 -11.1 15 15 A L H X S+ 0 0 0 -4,-2.7 4,-2.7 2,-0.2 5,-0.3 0.917 110.0 55.7 -72.7 -44.9 47.5 9.6 -10.2 16 16 A F H X S+ 0 0 0 -4,-2.9 4,-1.4 1,-0.2 -2,-0.2 0.891 112.0 43.1 -54.3 -44.4 44.9 9.5 -13.0 17 17 A L H X S+ 0 0 57 -4,-2.1 4,-1.4 2,-0.2 -1,-0.2 0.851 110.1 55.5 -76.0 -34.1 47.5 10.1 -15.7 18 18 A A H X S+ 0 0 1 -4,-1.6 4,-0.6 1,-0.2 3,-0.4 0.934 112.3 44.0 -59.2 -46.4 50.0 7.7 -14.1 19 19 A L H >X S+ 0 0 10 -4,-2.7 4,-1.0 1,-0.2 3,-0.6 0.786 107.5 60.4 -67.6 -29.2 47.3 5.0 -14.3 20 20 A S H 3< S+ 0 0 11 -4,-1.4 -1,-0.2 -5,-0.3 -2,-0.2 0.788 92.0 67.2 -69.8 -27.9 46.5 6.1 -17.8 21 21 A E H 3< S+ 0 0 128 -4,-1.4 -1,-0.2 -3,-0.4 -2,-0.2 0.833 109.9 36.0 -58.0 -33.9 50.1 5.3 -18.9 22 22 A N H << S+ 0 0 111 -3,-0.6 -1,-0.2 -4,-0.6 -2,-0.2 0.608 133.2 26.7 -97.6 -15.7 49.2 1.6 -18.3 23 23 A N < + 0 0 59 -4,-1.0 3,-0.2 1,-0.1 -1,-0.2 -0.600 64.3 163.3-143.8 78.8 45.6 1.8 -19.5 24 24 A P S S+ 0 0 82 0, 0.0 217,-0.2 0, 0.0 -4,-0.1 0.761 81.2 27.4 -69.2 -22.5 45.1 4.6 -22.0 25 25 A A S S+ 0 0 44 2,-0.1 2,-0.2 215,-0.1 3,-0.1 0.363 103.4 85.4-123.2 4.4 41.8 3.4 -23.4 26 26 A G S S- 0 0 14 -3,-0.2 340,-0.1 1,-0.1 -3,-0.1 -0.547 85.0 -71.1-108.2 170.9 40.0 1.4 -20.6 27 27 A N - 0 0 26 342,-0.2 2,-0.4 -2,-0.2 340,-0.2 -0.306 46.2-177.5 -56.0 132.8 37.8 2.0 -17.7 28 28 A I E +A 366 0A 2 338,-1.8 338,-2.6 -3,-0.1 2,-0.3 -0.995 7.9 168.8-131.1 133.1 39.5 3.7 -14.8 29 29 A F E +A 365 0A 0 -2,-0.4 293,-0.5 336,-0.2 251,-0.3 -0.838 11.1 156.9-145.5 111.5 37.7 4.4 -11.5 30 30 A I E -A 364 0A 0 334,-3.0 334,-2.9 -2,-0.3 -2,-0.0 -0.842 40.8-130.4-124.3 164.3 39.5 5.5 -8.4 31 31 A S > - 0 0 2 -2,-0.3 4,-1.9 332,-0.2 332,-0.2 -0.819 23.5-176.9-112.4 90.0 38.8 7.4 -5.2 32 32 A P H > S+ 0 0 1 0, 0.0 4,-2.5 0, 0.0 330,-0.2 0.829 80.0 51.2 -55.7 -39.3 41.5 10.1 -5.1 33 33 A F H > S+ 0 0 9 328,-0.7 4,-3.3 329,-0.2 5,-0.3 0.966 107.6 50.9 -65.7 -53.9 40.4 11.4 -1.7 34 34 A S H > S+ 0 0 15 328,-0.4 4,-3.2 1,-0.2 -1,-0.2 0.893 114.3 45.1 -47.0 -49.2 40.3 8.1 0.1 35 35 A I H X S+ 0 0 5 -4,-1.9 4,-2.7 2,-0.2 5,-0.3 0.941 112.6 50.9 -62.2 -49.2 43.8 7.3 -1.1 36 36 A S H X S+ 0 0 0 -4,-2.5 4,-1.6 -5,-0.2 -2,-0.2 0.898 115.1 42.8 -57.3 -44.4 45.1 10.8 -0.2 37 37 A S H X S+ 0 0 8 -4,-3.3 4,-2.1 2,-0.2 -2,-0.2 0.935 112.7 52.1 -67.5 -48.4 43.6 10.4 3.3 38 38 A A H X S+ 0 0 2 -4,-3.2 4,-2.0 -5,-0.3 -2,-0.2 0.882 114.9 43.3 -52.3 -40.8 44.8 6.8 3.8 39 39 A M H X S+ 0 0 0 -4,-2.7 4,-1.8 2,-0.2 -1,-0.2 0.754 107.6 58.4 -81.9 -26.2 48.3 8.0 2.8 40 40 A A H X S+ 0 0 0 -4,-1.6 4,-1.1 -5,-0.3 -1,-0.2 0.829 109.1 47.6 -63.7 -34.5 48.0 11.1 5.0 41 41 A M H < S+ 0 0 0 -4,-2.1 3,-0.3 2,-0.2 -2,-0.2 0.900 111.1 47.6 -72.8 -45.7 47.4 8.6 7.8 42 42 A V H >< S+ 0 0 1 -4,-2.0 3,-1.5 1,-0.2 -2,-0.2 0.852 104.5 68.6 -58.7 -33.5 50.4 6.5 6.7 43 43 A F H >< S+ 0 0 35 -4,-1.8 3,-2.2 1,-0.3 -2,-0.2 0.893 90.1 56.2 -54.5 -50.6 52.2 9.8 6.6 44 44 A L T 3< S+ 0 0 29 -4,-1.1 -1,-0.3 1,-0.3 -2,-0.1 0.477 105.5 53.8 -68.6 -0.5 52.3 10.5 10.3 45 45 A G T < S+ 0 0 0 -3,-1.5 262,-0.9 -4,-0.2 261,-0.7 0.355 96.7 85.2-107.2 1.4 54.0 7.2 11.0 46 46 A T < - 0 0 4 -3,-2.2 258,-0.2 260,-0.2 2,-0.2 -0.828 53.5-179.9-111.7 142.8 56.9 8.0 8.6 47 47 A R >> + 0 0 127 256,-2.5 4,-1.2 -2,-0.3 3,-0.8 -0.759 44.5 14.4-129.6 176.2 60.1 9.9 9.1 48 48 A G H 3> S- 0 0 52 1,-0.2 4,-1.4 -2,-0.2 3,-0.1 -0.257 122.9 -21.6 63.0-140.8 63.2 11.0 7.3 49 49 A N H 3> S+ 0 0 104 2,-0.2 4,-2.9 1,-0.2 5,-0.3 0.785 134.7 65.0 -73.3 -30.2 63.3 10.8 3.5 50 50 A T H <> S+ 0 0 1 -3,-0.8 4,-1.3 251,-0.3 246,-0.2 0.891 107.8 41.4 -60.3 -40.8 60.5 8.2 3.5 51 51 A A H X S+ 0 0 14 -4,-1.2 4,-1.3 2,-0.2 -1,-0.2 0.862 114.5 52.7 -71.0 -39.6 58.2 10.9 5.0 52 52 A A H >X S+ 0 0 51 -4,-1.4 4,-2.1 2,-0.2 3,-0.5 0.954 108.6 47.0 -64.3 -53.8 59.5 13.6 2.7 53 53 A Q H 3X S+ 0 0 39 -4,-2.9 4,-2.3 1,-0.3 5,-0.2 0.937 112.2 52.0 -52.2 -51.4 59.0 11.7 -0.6 54 54 A L H 3X S+ 0 0 0 -4,-1.3 4,-1.7 -5,-0.3 -1,-0.3 0.822 110.8 50.1 -52.4 -34.8 55.5 10.8 0.5 55 55 A S H <<>S+ 0 0 13 -4,-1.3 5,-2.8 -3,-0.5 6,-0.8 0.845 110.4 44.7 -80.2 -37.8 54.9 14.5 1.2 56 56 A K H <5S+ 0 0 154 -4,-2.1 -2,-0.2 3,-0.2 -1,-0.2 0.840 113.8 52.6 -74.0 -35.3 56.0 16.0 -2.1 57 57 A T H <5S+ 0 0 11 -4,-2.3 -2,-0.2 -5,-0.3 -1,-0.2 0.929 116.3 37.3 -63.7 -49.6 54.2 13.3 -4.1 58 58 A F T <5S- 0 0 0 -4,-1.7 -47,-0.2 -5,-0.2 -1,-0.2 0.442 112.6-121.4 -84.8 0.7 50.9 13.9 -2.3 59 59 A H T > 5 + 0 0 43 -4,-0.2 3,-0.9 -3,-0.2 -3,-0.2 0.777 65.4 142.6 63.1 33.8 51.7 17.7 -2.3 60 60 A F G > < + 0 0 5 -5,-2.8 3,-2.1 1,-0.2 -4,-0.2 0.708 54.5 75.8 -76.2 -22.4 51.4 17.9 1.5 61 61 A N G 3 S+ 0 0 102 -6,-0.8 -1,-0.2 1,-0.3 -5,-0.1 0.717 93.3 58.6 -56.4 -19.1 54.3 20.4 1.8 62 62 A T G < S+ 0 0 80 -3,-0.9 2,-0.5 -7,-0.2 -1,-0.3 0.452 95.1 75.9 -93.2 -5.0 51.7 22.9 0.6 63 63 A V X - 0 0 13 -3,-2.1 3,-0.6 -59,-0.1 2,-0.3 -0.943 67.7-145.2-121.5 123.5 49.2 22.3 3.4 64 64 A E T 3 S+ 0 0 146 -2,-0.5 5,-0.2 1,-0.2 -61,-0.1 -0.680 85.9 5.5 -83.1 137.0 49.5 23.6 7.0 65 65 A E T 3> S- 0 0 143 -2,-0.3 4,-2.5 3,-0.1 3,-0.3 0.920 78.5-176.4 56.7 49.7 48.2 21.3 9.8 66 66 A V H <> S+ 0 0 16 -3,-0.6 4,-2.0 1,-0.2 5,-0.1 0.844 75.4 43.1 -41.9 -54.0 47.5 18.4 7.3 67 67 A H H > S+ 0 0 43 2,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.864 110.8 54.1 -69.5 -39.6 46.0 16.0 9.8 68 68 A S H > S+ 0 0 64 -3,-0.3 4,-1.4 1,-0.2 -1,-0.2 0.937 112.0 46.1 -59.0 -46.3 43.8 18.6 11.5 69 69 A R H X S+ 0 0 58 -4,-2.5 4,-2.1 2,-0.2 -2,-0.2 0.843 112.2 50.9 -66.4 -34.6 42.4 19.5 8.1 70 70 A F H X S+ 0 0 0 -4,-2.0 4,-2.8 -5,-0.3 5,-0.3 0.934 107.0 52.1 -69.1 -45.7 41.9 15.9 7.1 71 71 A Q H X S+ 0 0 102 -4,-2.8 4,-1.5 1,-0.2 -1,-0.2 0.855 111.7 50.1 -55.9 -34.7 40.0 15.0 10.3 72 72 A S H X S+ 0 0 58 -4,-1.4 4,-2.0 -5,-0.2 -1,-0.2 0.925 111.8 45.2 -72.0 -45.6 37.8 17.9 9.6 73 73 A L H X S+ 0 0 2 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.935 111.4 50.2 -66.1 -47.7 37.0 17.0 6.1 74 74 A N H X S+ 0 0 24 -4,-2.8 4,-2.4 1,-0.2 -1,-0.2 0.929 109.9 53.4 -55.3 -45.0 36.3 13.4 6.6 75 75 A A H < S+ 0 0 64 -4,-1.5 -1,-0.2 -5,-0.3 -2,-0.2 0.945 109.2 48.3 -54.6 -48.7 34.0 14.4 9.4 76 76 A D H >< S+ 0 0 68 -4,-2.0 3,-0.7 1,-0.2 -1,-0.2 0.878 114.8 45.9 -59.2 -37.9 32.2 16.7 7.0 77 77 A I H 3< S+ 0 0 4 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.762 108.4 50.7 -86.6 -26.1 31.9 14.1 4.4 78 78 A N T 3< S+ 0 0 85 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.207 84.1 162.2 -95.0 17.7 30.8 11.1 6.4 79 79 A K X - 0 0 97 -3,-0.7 3,-1.0 -4,-0.2 2,-0.4 -0.039 44.2 -93.1 -41.0 120.4 28.0 13.1 7.9 80 80 A R T 3 S+ 0 0 243 1,-0.3 -1,-0.1 2,-0.0 -2,-0.0 -0.682 100.2 10.9 -64.5 123.3 25.1 11.4 9.6 81 81 A G T 3 + 0 0 74 -2,-0.4 -1,-0.3 1,-0.2 -2,-0.1 0.217 68.7 161.9-138.2 115.0 23.0 11.1 7.7 82 82 A A < - 0 0 35 -3,-1.0 -1,-0.2 2,-0.2 141,-0.1 -0.190 44.0-121.5 -78.5 168.5 23.2 11.6 4.0 83 83 A S S S+ 0 0 45 139,-0.4 2,-0.2 87,-0.1 -1,-0.1 0.806 93.1 73.8 -73.6 -31.8 20.8 10.4 1.3 84 84 A Y S S- 0 0 23 138,-0.2 2,-0.6 85,-0.1 85,-0.3 -0.513 83.0-122.1 -87.9 151.3 23.7 8.6 -0.4 85 85 A I E +I 168 0B 77 83,-3.5 83,-2.1 -2,-0.2 2,-0.4 -0.835 34.9 169.0 -91.2 118.3 25.5 5.4 0.6 86 86 A L E +I 167 0B 36 -2,-0.6 2,-0.5 81,-0.2 81,-0.2 -0.893 6.0 176.6-132.8 102.2 29.3 6.0 1.1 87 87 A K E -I 166 0B 69 79,-2.3 79,-1.7 -2,-0.4 2,-0.4 -0.919 6.5-169.3-121.3 114.1 31.1 3.1 2.8 88 88 A L E -I 165 0B 57 -2,-0.5 2,-0.7 77,-0.2 77,-0.2 -0.832 14.5-166.1-107.3 132.4 34.9 3.0 3.3 89 89 A A E +I 164 0B 0 75,-3.5 75,-2.1 -2,-0.4 2,-0.6 -0.901 24.2 164.3-112.3 97.4 37.1 0.2 4.4 90 90 A N E +I 163 0B 14 -2,-0.7 25,-0.5 73,-0.2 2,-0.3 -0.931 11.7 142.9-121.5 106.9 40.4 1.8 5.4 91 91 A R E -I 162 0B 35 71,-1.9 71,-3.0 -2,-0.6 2,-0.5 -0.981 39.9-141.8-146.0 157.4 42.8 -0.2 7.4 92 92 A L E -Ij 161 116B 1 23,-2.0 25,-1.9 -2,-0.3 2,-0.5 -0.983 19.1-162.6-120.9 120.1 46.4 -1.0 7.9 93 93 A Y E -Ij 160 117B 7 67,-2.9 67,-3.0 -2,-0.5 2,-0.3 -0.925 10.4-179.3-108.8 127.2 47.4 -4.5 8.6 94 94 A G E -Ij 159 118B 0 23,-1.6 25,-2.3 -2,-0.5 65,-0.2 -0.922 38.3 -92.4-123.2 151.0 50.8 -5.4 10.1 95 95 A E E > - 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