==== 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 SERINE PROTEASE INHIBITOR 23-NOV-97 1AZX . COMPND 2 MOLECULE: ANTITHROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR L.JIN,J.P.ABRAHAMS,R.SKINNER,M.PETITOU,R.N.PIKE,R.W.CARRELL . 831 4 6 2 4 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 36054.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 586 70.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 22 2.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 175 21.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 72 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 76 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 200 24.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 1.2 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 2 1 2 0 2 4 1 1 1 0 0 0 1 0 2 0 0 0 2 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 2 1 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 PARALLEL BRIDGES PER LADDER . 4 0 3 1 0 5 3 2 0 3 2 1 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 1 1 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 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 I G 0 0 78 0, 0.0 153,-0.0 0, 0.0 127,-0.0 0.000 360.0 360.0 360.0 151.1 26.1 25.6 19.1 2 3 I S + 0 0 130 1,-0.1 3,-0.0 152,-0.0 152,-0.0 -0.239 360.0 166.0 -49.8 118.0 23.6 24.6 16.4 3 4 I P + 0 0 61 0, 0.0 2,-2.6 0, 0.0 -1,-0.1 0.414 32.4 101.2-102.3-119.6 21.1 27.5 16.1 4 5 I V > + 0 0 99 1,-0.2 4,-1.2 2,-0.1 5,-0.4 -0.325 67.6 84.4 68.2 -60.3 18.5 28.1 13.3 5 6 I D H >> S+ 0 0 107 -2,-2.6 3,-0.7 1,-0.3 4,-0.7 0.874 112.2 13.2 -35.7 -76.4 15.4 26.8 15.1 6 7 I I H 34 S+ 0 0 19 145,-0.2 -1,-0.3 1,-0.2 -2,-0.1 0.504 113.8 85.3 -83.6 -3.2 14.5 30.1 17.0 7 8 I a H 34 S+ 0 0 15 -3,-0.2 -1,-0.2 1,-0.2 -2,-0.2 0.674 107.0 19.1 -71.8 -22.4 17.0 32.0 14.8 8 9 I T H << S+ 0 0 111 -4,-1.2 -1,-0.2 -3,-0.7 -2,-0.2 0.451 102.1 112.9-121.4 -13.3 14.4 32.6 12.0 9 10 I A < - 0 0 8 -4,-0.7 -3,-0.0 -5,-0.4 -5,-0.0 -0.359 59.5-138.2 -69.0 136.9 11.3 31.9 14.0 10 11 I K >> - 0 0 126 -2,-0.1 3,-1.4 1,-0.1 4,-0.5 -0.519 34.1 -99.3 -86.4 162.0 8.8 34.7 14.7 11 12 I P G >4 S+ 0 0 20 0, 0.0 3,-1.3 0, 0.0 -1,-0.1 0.880 124.0 54.6 -50.4 -40.9 7.3 35.0 18.2 12 13 I R G 34 S+ 0 0 216 1,-0.3 -3,-0.0 3,-0.1 0, 0.0 0.760 87.3 77.8 -66.2 -25.4 4.1 33.3 17.0 13 14 I D G <4 S+ 0 0 95 -3,-1.4 -1,-0.3 1,-0.3 -4,-0.0 0.772 115.1 17.2 -55.1 -27.0 6.0 30.3 15.7 14 15 I I S << S- 0 0 45 -3,-1.3 -1,-0.3 -4,-0.5 -2,-0.0 -0.743 87.9-132.3-150.8 96.9 6.2 29.2 19.4 15 16 I P + 0 0 106 0, 0.0 -3,-0.1 0, 0.0 133,-0.0 -0.206 30.8 171.3 -49.3 134.2 3.8 30.8 21.9 16 17 I M + 0 0 4 2,-0.0 92,-0.1 -5,-0.0 91,-0.1 -0.339 2.8 166.1-151.1 62.0 5.7 31.9 25.0 17 18 I N - 0 0 135 1,-0.1 88,-0.1 88,-0.0 87,-0.0 -0.656 31.3-132.7 -83.6 127.3 3.6 34.0 27.5 18 19 I P - 0 0 19 0, 0.0 62,-0.1 0, 0.0 61,-0.1 -0.271 17.8-116.6 -72.1 166.5 5.2 34.4 30.9 19 20 I M S S+ 0 0 111 60,-0.7 2,-0.2 62,-0.0 61,-0.1 0.998 95.7 25.1 -67.0 -67.3 3.2 33.8 34.1 20 21 I b S S- 0 0 43 61,-0.4 2,-0.3 59,-0.1 61,-0.1 -0.565 73.5-156.7 -96.2 160.3 3.4 37.4 35.5 21 22 I I - 0 0 95 -2,-0.2 2,-0.3 2,-0.0 65,-0.1 -0.860 2.9-146.4-129.6 168.4 3.9 40.6 33.6 22 23 I Y + 0 0 26 -2,-0.3 2,-0.3 78,-0.1 82,-0.1 -0.986 23.3 152.0-146.1 132.5 5.2 44.1 34.5 23 24 I R 0 0 90 -2,-0.3 -2,-0.0 80,-0.0 73,-0.0 -0.978 360.0 360.0-154.4 145.9 4.5 47.7 33.4 24 25 I S 0 0 129 -2,-0.3 -2,-0.0 72,-0.3 0, 0.0 -0.352 360.0 360.0-149.3 360.0 4.8 51.0 35.2 25 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 26 39 I K 0 0 182 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 139.5 18.7 57.0 15.1 27 40 I I - 0 0 77 9,-0.0 377,-0.1 0, 0.0 6,-0.0 -0.712 360.0-104.1 170.8 139.7 18.8 53.2 14.3 28 41 I P - 0 0 26 0, 0.0 3,-0.5 0, 0.0 2,-0.2 -0.187 45.5 -90.1 -68.9 169.0 21.0 50.7 12.5 29 42 I E S S+ 0 0 161 1,-0.2 3,-0.1 374,-0.1 0, 0.0 -0.552 99.1 1.5 -86.2 147.8 20.3 49.2 9.1 30 43 I A S S+ 0 0 107 -2,-0.2 2,-0.3 1,-0.2 -1,-0.2 0.887 97.2 135.4 42.0 57.1 18.3 45.9 8.6 31 44 I T - 0 0 25 -3,-0.5 2,-0.6 372,-0.0 -1,-0.2 -0.970 62.1-111.4-133.1 144.7 17.8 45.5 12.3 32 45 I N >> - 0 0 60 -2,-0.3 4,-2.6 1,-0.1 3,-1.1 -0.692 22.9-143.7 -79.9 116.2 14.8 44.5 14.3 33 46 I R H 3> S+ 0 0 139 -2,-0.6 4,-2.9 1,-0.3 5,-0.2 0.844 99.0 53.2 -44.4 -47.3 13.6 47.5 16.4 34 47 I R H 3> S+ 0 0 39 2,-0.2 4,-0.8 1,-0.2 -1,-0.3 0.833 112.1 45.9 -62.8 -32.4 12.5 45.4 19.4 35 48 I V H <> S+ 0 0 5 -3,-1.1 4,-2.6 2,-0.2 3,-0.5 0.938 111.1 52.7 -73.7 -47.2 16.0 43.8 19.5 36 49 I W H X S+ 0 0 56 -4,-2.6 4,-2.3 1,-0.3 -2,-0.2 0.931 108.7 48.9 -54.0 -49.3 17.7 47.2 19.0 37 50 I E H X S+ 0 0 32 -4,-2.9 4,-1.2 1,-0.2 -1,-0.3 0.802 111.7 50.8 -63.9 -26.6 15.8 48.7 22.0 38 51 I L H X S+ 0 0 1 -4,-0.8 4,-1.9 -3,-0.5 -1,-0.2 0.868 107.6 52.8 -75.9 -38.1 16.8 45.6 24.0 39 52 I S H X S+ 0 0 2 -4,-2.6 4,-1.9 1,-0.2 368,-0.3 0.887 106.4 53.0 -64.1 -39.8 20.4 46.1 23.0 40 53 I K H X S+ 0 0 69 -4,-2.3 4,-1.9 1,-0.2 -1,-0.2 0.899 106.6 53.9 -63.7 -37.3 20.3 49.7 24.2 41 54 I A H X S+ 0 0 0 -4,-1.2 4,-2.2 1,-0.2 -2,-0.2 0.921 105.6 51.7 -63.1 -47.2 19.0 48.5 27.6 42 55 I N H X S+ 0 0 2 -4,-1.9 4,-3.2 1,-0.2 -1,-0.2 0.905 106.9 53.8 -57.0 -44.8 21.8 46.0 28.1 43 56 I S H X S+ 0 0 20 -4,-1.9 4,-2.0 2,-0.2 -1,-0.2 0.946 107.2 51.3 -56.6 -47.0 24.4 48.7 27.5 44 57 I R H X S+ 0 0 85 -4,-1.9 4,-1.6 1,-0.2 3,-0.3 0.945 113.6 44.0 -54.3 -51.7 22.8 50.9 30.1 45 58 I F H X S+ 0 0 0 -4,-2.2 4,-3.1 48,-0.3 5,-0.3 0.898 107.3 61.9 -59.5 -42.1 23.0 48.1 32.6 46 59 I A H X S+ 0 0 0 -4,-3.2 4,-2.3 1,-0.2 -1,-0.2 0.886 104.6 46.4 -51.6 -47.6 26.5 47.2 31.5 47 60 I T H X S+ 0 0 15 -4,-2.0 4,-3.3 -3,-0.3 5,-0.2 0.946 114.2 46.8 -64.6 -46.5 27.9 50.6 32.6 48 61 I T H X S+ 0 0 49 -4,-1.6 4,-2.2 2,-0.2 -2,-0.2 0.922 115.0 45.1 -61.7 -48.6 26.1 50.6 36.0 49 62 I F H X S+ 0 0 1 -4,-3.1 4,-2.5 2,-0.2 -1,-0.2 0.908 116.6 47.2 -63.2 -41.9 27.2 47.0 36.9 50 63 I Y H X S+ 0 0 11 -4,-2.3 4,-3.3 -5,-0.3 5,-0.3 0.936 110.7 50.3 -64.4 -49.3 30.7 47.8 35.7 51 64 I Q H X S+ 0 0 61 -4,-3.3 4,-1.8 1,-0.2 -2,-0.2 0.901 114.0 46.6 -56.7 -38.6 30.9 51.1 37.6 52 65 I H H X S+ 0 0 50 -4,-2.2 4,-0.8 -5,-0.2 -1,-0.2 0.920 116.0 44.6 -68.3 -46.8 29.7 49.2 40.7 53 66 I L H >< S+ 0 0 11 -4,-2.5 3,-1.3 2,-0.2 -2,-0.2 0.964 113.2 48.6 -61.4 -57.2 32.2 46.4 40.2 54 67 I A H >< S+ 0 0 5 -4,-3.3 3,-1.6 1,-0.3 -1,-0.2 0.884 108.8 54.9 -51.1 -44.2 35.2 48.5 39.4 55 68 I D H 3< S+ 0 0 109 -4,-1.8 -1,-0.3 -5,-0.3 -2,-0.2 0.719 105.8 53.4 -64.2 -24.7 34.6 50.7 42.4 56 69 I S T << S+ 0 0 69 -3,-1.3 -1,-0.3 -4,-0.8 2,-0.2 0.265 104.3 65.5 -95.5 9.5 34.6 47.6 44.7 57 70 I K S < S- 0 0 61 -3,-1.6 2,-0.3 -4,-0.2 -3,-0.0 -0.692 91.9 -83.8-124.1 176.8 38.0 46.3 43.5 58 71 I N > - 0 0 87 -2,-0.2 3,-2.3 1,-0.1 -2,-0.1 -0.663 33.7-125.7 -85.2 140.1 41.6 47.3 43.6 59 72 I D T 3 S+ 0 0 72 -2,-0.3 170,-0.2 1,-0.3 -1,-0.1 0.724 107.9 58.5 -53.2 -28.0 42.9 49.7 40.9 60 73 I N T 3 S+ 0 0 34 168,-0.1 -1,-0.3 169,-0.1 2,-0.3 0.337 86.6 99.5 -87.6 4.7 45.7 47.3 40.0 61 74 I D < - 0 0 78 -3,-2.3 2,-0.2 352,-0.1 -4,-0.1 -0.648 69.0-127.0 -95.0 151.3 43.4 44.4 39.2 62 75 I N - 0 0 35 -2,-0.3 2,-0.3 351,-0.1 351,-0.2 -0.524 25.3-160.2 -86.9 160.6 42.3 43.3 35.7 63 76 I I E +A 412 0A 0 349,-2.3 349,-1.8 -2,-0.2 2,-0.2 -0.989 16.1 167.2-142.9 150.0 38.6 42.9 34.9 64 77 I F E +A 411 0A 0 -2,-0.3 294,-0.4 347,-0.3 250,-0.3 -0.804 13.6 135.4-167.4 122.5 36.6 41.0 32.3 65 78 I L E -A 410 0A 2 345,-2.4 345,-1.9 -2,-0.2 3,-0.1 -0.873 44.5-120.7-152.6-179.2 32.9 40.1 31.9 66 79 I S >> - 0 0 0 -2,-0.3 4,-1.7 343,-0.2 3,-0.9 -0.842 13.5-168.6-136.7 95.6 30.0 40.0 29.4 67 80 I P H 3> S+ 0 0 2 0, 0.0 4,-2.3 0, 0.0 5,-0.1 0.786 89.2 62.0 -54.6 -26.4 27.0 42.2 30.5 68 81 I L H 3> S+ 0 0 10 340,-0.7 4,-2.6 339,-0.4 5,-0.2 0.892 103.6 47.0 -67.5 -41.3 25.1 40.5 27.7 69 82 I S H <> S+ 0 0 16 -3,-0.9 4,-3.2 339,-0.4 5,-0.2 0.978 113.1 47.7 -64.6 -53.8 25.5 37.0 29.3 70 83 I I H X S+ 0 0 0 -4,-1.7 4,-2.5 1,-0.2 5,-0.2 0.910 114.1 48.9 -52.2 -46.1 24.5 38.2 32.8 71 84 I S H X S+ 0 0 0 -4,-2.3 4,-1.0 1,-0.2 -1,-0.2 0.927 112.5 45.9 -60.7 -49.0 21.5 40.0 31.3 72 85 I T H X S+ 0 0 4 -4,-2.6 4,-1.4 2,-0.2 3,-0.4 0.898 110.6 56.9 -61.9 -37.9 20.4 37.0 29.2 73 86 I A H >X S+ 0 0 0 -4,-3.2 4,-1.0 1,-0.3 3,-0.8 0.961 110.6 40.8 -57.7 -54.5 20.9 34.9 32.4 74 87 I F H 3X S+ 0 0 0 -4,-2.5 4,-1.6 1,-0.2 -1,-0.3 0.597 103.8 68.0 -73.4 -9.6 18.6 36.9 34.5 75 88 I A H 3X S+ 0 0 0 -4,-1.0 4,-2.2 -3,-0.4 -1,-0.2 0.870 97.5 55.9 -73.9 -34.3 16.1 37.2 31.6 76 89 I M H << S+ 0 0 0 -4,-1.4 4,-0.2 -3,-0.8 -2,-0.2 0.941 110.4 41.5 -61.5 -48.5 15.6 33.5 32.1 77 90 I T H >X S+ 0 0 0 -4,-1.0 3,-1.7 1,-0.2 4,-0.8 0.842 108.5 61.9 -68.0 -31.5 14.6 33.9 35.7 78 91 I K H >< S+ 0 0 3 -4,-1.6 3,-1.4 1,-0.3 -2,-0.2 0.937 91.9 68.4 -57.6 -42.1 12.6 37.0 34.7 79 92 I L T 3< S+ 0 0 8 -4,-2.2 -60,-0.7 1,-0.3 -1,-0.3 0.617 114.6 24.4 -53.1 -18.0 10.6 34.6 32.6 80 93 I G T <4 S+ 0 0 1 -3,-1.7 260,-1.8 -4,-0.2 261,-0.5 0.348 96.9 112.3-131.5 7.0 9.1 33.0 35.8 81 94 I A << - 0 0 2 -3,-1.4 -61,-0.4 -4,-0.8 257,-0.3 -0.435 40.0-177.3 -83.6 157.1 9.4 35.7 38.4 82 95 I b >> + 0 0 9 255,-2.8 4,-1.3 -2,-0.1 3,-1.1 -0.848 41.0 6.8-144.5 176.0 6.5 37.5 40.1 83 96 I N H 3> S- 0 0 107 1,-0.3 4,-1.6 -2,-0.3 3,-0.2 -0.109 126.6 -12.2 49.1-133.4 5.5 40.3 42.6 84 97 I D H 3> S+ 0 0 71 1,-0.2 4,-3.2 2,-0.2 5,-0.3 0.808 133.5 64.6 -67.4 -29.3 8.5 42.3 43.9 85 98 I T H <> S+ 0 0 0 -3,-1.1 4,-2.7 250,-0.3 -1,-0.2 0.945 105.4 45.0 -58.6 -46.1 11.0 39.8 42.4 86 99 I L H X S+ 0 0 4 -4,-1.3 4,-2.8 2,-0.2 -1,-0.2 0.908 114.5 48.4 -63.6 -44.0 9.8 40.7 38.9 87 100 I Q H X S+ 0 0 80 -4,-1.6 4,-2.4 2,-0.2 -2,-0.2 0.927 113.0 46.5 -63.7 -46.1 9.8 44.4 39.7 88 101 I Q H X S+ 0 0 30 -4,-3.2 4,-2.9 2,-0.2 5,-0.3 0.938 113.6 50.2 -62.2 -44.5 13.3 44.4 41.2 89 102 I L H X S+ 0 0 0 -4,-2.7 4,-1.9 -5,-0.3 6,-0.4 0.929 111.6 47.4 -58.8 -49.0 14.6 42.3 38.2 90 103 I M H <>S+ 0 0 0 -4,-2.8 6,-1.7 2,-0.2 5,-1.6 0.889 117.0 42.9 -60.6 -42.8 13.1 44.7 35.7 91 104 I E H ><5S+ 0 0 82 -4,-2.4 3,-1.9 3,-0.2 -2,-0.2 0.965 112.0 50.9 -70.1 -53.0 14.5 47.8 37.4 92 105 I V H 3<5S+ 0 0 11 -4,-2.9 -2,-0.2 1,-0.3 -3,-0.2 0.890 115.9 41.3 -52.6 -47.8 18.0 46.5 38.2 93 106 I F T 3<5S- 0 0 0 -4,-1.9 -48,-0.3 -5,-0.3 -1,-0.3 0.251 111.9-117.9 -88.4 15.0 18.6 45.3 34.6 94 107 I K T X 5S+ 0 0 56 -3,-1.9 3,-0.9 -50,-0.1 -3,-0.2 0.670 75.8 131.5 57.3 23.2 17.0 48.4 33.1 95 108 I F G > < + 0 0 1 -5,-1.6 3,-2.1 -6,-0.4 -4,-0.2 0.822 50.7 76.7 -72.5 -32.6 14.4 46.1 31.4 96 109 I D G 3 S+ 0 0 53 -6,-1.7 -72,-0.3 1,-0.3 -1,-0.2 0.588 83.8 66.2 -55.8 -14.2 11.5 48.3 32.6 97 110 I T G < S+ 0 0 88 -3,-0.9 -1,-0.3 -7,-0.2 -2,-0.1 0.580 83.2 94.5 -86.3 -11.4 12.1 50.9 29.9 98 111 I I S < S- 0 0 16 -3,-2.1 -64,-0.0 1,-0.1 2,-0.0 -0.210 83.9 -84.4 -78.0 170.5 11.3 48.7 26.9 99 112 I S > - 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