==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=27-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER BLOOD CLOTTING 09-MAR-00 1E03 . COMPND 2 MOLECULE: ANTITHROMBIN-III; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR A.J.MCCOY,L.JIN,J.-P.ABRAHAMS,R.SKINNER,R.W.CARRELL . 841 4 6 2 4 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 35225.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 578 68.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 27 3.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 174 20.7 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 . 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 . 73 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 70 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 200 23.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 1.0 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 2 2 1 2 3 0 1 1 1 2 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 2 2 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 . 5 0 3 1 0 7 1 2 0 4 1 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 0 1 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 6 I D >> 0 0 140 0, 0.0 4,-1.5 0, 0.0 3,-1.1 0.000 360.0 360.0 360.0 87.7 55.6 -16.4 -15.1 2 7 I I T 34 + 0 0 37 1,-0.2 111,-0.1 2,-0.2 8,-0.1 0.675 360.0 61.4 -42.5 -39.2 56.0 -13.3 -17.2 3 8 I a T 34 S+ 0 0 41 1,-0.2 -1,-0.2 109,-0.1 114,-0.1 0.896 115.0 30.9 -64.3 -42.6 53.9 -10.9 -15.1 4 9 I T T <4 S+ 0 0 117 -3,-1.1 -1,-0.2 2,-0.1 -2,-0.2 0.595 109.1 92.8 -91.0 -11.4 56.1 -11.1 -11.9 5 10 I A < - 0 0 16 -4,-1.5 -3,-0.0 1,-0.1 3,-0.0 -0.184 65.9-143.3 -73.5 169.0 59.2 -11.7 -14.1 6 11 I K >> - 0 0 140 1,-0.0 4,-1.0 107,-0.0 3,-0.9 -0.865 31.4 -90.8-132.9 164.4 61.5 -8.9 -15.3 7 12 I P T 34 S+ 0 0 27 0, 0.0 5,-0.3 0, 0.0 3,-0.2 0.857 124.9 43.8 -44.0 -48.6 63.5 -8.3 -18.5 8 13 I R T 34 S+ 0 0 86 1,-0.2 -3,-0.0 3,-0.1 0, 0.0 0.776 97.0 78.4 -71.0 -26.5 66.7 -10.1 -17.4 9 14 I D T <4 S+ 0 0 102 -3,-0.9 -1,-0.2 1,-0.3 -7,-0.0 0.948 113.3 16.3 -47.4 -59.1 64.6 -13.0 -16.0 10 15 I I S < S- 0 0 66 -4,-1.0 -1,-0.3 -3,-0.2 -2,-0.0 -0.853 94.4-133.9-119.8 95.3 64.1 -14.4 -19.5 11 16 I P + 0 0 102 0, 0.0 -3,-0.1 0, 0.0 138,-0.1 -0.193 30.4 171.5 -50.3 124.7 66.7 -12.8 -21.9 12 17 I M + 0 0 9 -5,-0.3 97,-0.1 137,-0.0 -4,-0.0 -0.413 5.0 170.0-140.2 64.8 65.1 -11.6 -25.1 13 18 I N - 0 0 136 1,-0.1 93,-0.1 93,-0.0 2,-0.0 -0.632 32.0-134.7 -77.6 120.9 67.4 -9.5 -27.4 14 19 I P - 0 0 19 0, 0.0 67,-0.1 0, 0.0 66,-0.1 -0.315 13.4-114.4 -73.6 159.3 65.6 -9.2 -30.7 15 20 I M S S+ 0 0 109 65,-0.8 2,-0.1 -2,-0.0 66,-0.1 0.988 95.9 23.7 -57.0 -73.3 67.3 -9.7 -34.1 16 21 I b S S- 0 0 42 66,-0.6 2,-0.3 64,-0.3 66,-0.1 -0.452 72.8-153.6 -92.7 165.5 67.0 -6.1 -35.5 17 22 I I - 0 0 88 -2,-0.1 2,-0.4 2,-0.0 67,-0.1 -0.974 5.2-139.7-137.8 153.2 66.6 -2.9 -33.5 18 23 I Y + 0 0 22 -2,-0.3 2,-0.3 83,-0.1 86,-0.1 -0.942 22.0 163.3-128.8 131.3 65.1 0.6 -34.3 19 24 I R - 0 0 101 -2,-0.4 78,-0.1 85,-0.0 -2,-0.0 -0.962 20.2-155.6-132.7 151.3 66.2 4.1 -33.5 20 25 I S - 0 0 55 -2,-0.3 -2,-0.0 2,-0.2 78,-0.0 -0.655 28.7 -87.0-131.0 179.6 64.9 7.4 -35.1 21 26 I P S S+ 0 0 131 0, 0.0 2,-0.2 0, 0.0 -2,-0.0 0.699 92.9 53.1 -59.7 -31.1 65.5 11.0 -36.0 22 27 I E 0 0 171 1,-0.2 -2,-0.2 0, 0.0 0, 0.0 -0.659 360.0 360.0-112.4 167.6 64.3 13.0 -33.0 23 28 I K 0 0 152 -2,-0.2 -1,-0.2 0, 0.0 75,-0.0 0.632 360.0 360.0 54.7 360.0 64.9 13.1 -29.2 24 ! 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 25 37 I E 0 0 164 0, 0.0 2,-0.6 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -11.6 50.3 17.9 -19.6 26 38 I Q + 0 0 95 2,-0.0 2,-0.3 0, 0.0 0, 0.0 -0.636 360.0 143.6 -87.4 121.0 52.5 15.0 -18.5 27 39 I K - 0 0 78 -2,-0.6 0, 0.0 0, 0.0 0, 0.0 -0.972 37.3-120.5-148.0 161.9 51.9 13.0 -15.3 28 40 I I - 0 0 90 -2,-0.3 3,-0.1 1,-0.0 377,-0.1 -0.883 20.2-125.8-117.8 128.8 52.1 9.5 -13.9 29 41 I P > - 0 0 27 0, 0.0 3,-0.5 0, 0.0 2,-0.1 -0.080 43.7 -84.2 -59.2 160.3 49.5 7.1 -12.5 30 42 I E T 3 S- 0 0 167 1,-0.2 375,-0.0 374,-0.0 0, 0.0 -0.351 103.9 -0.7 -72.5 143.3 49.9 5.5 -9.0 31 43 I A T 3 S+ 0 0 102 1,-0.2 2,-0.4 -3,-0.1 -1,-0.2 0.914 98.8 141.2 40.7 64.1 51.9 2.3 -8.6 32 44 I T < - 0 0 26 -3,-0.5 2,-0.4 372,-0.0 -1,-0.2 -0.998 57.8-115.0-139.1 138.6 52.7 2.1 -12.4 33 45 I N > - 0 0 78 -2,-0.4 4,-2.8 1,-0.2 5,-0.1 -0.558 20.4-145.1 -71.9 124.5 55.7 1.1 -14.5 34 46 I R H > S+ 0 0 148 -2,-0.4 4,-2.1 2,-0.2 5,-0.2 0.870 101.6 51.0 -57.7 -40.9 56.9 4.1 -16.4 35 47 I R H > S+ 0 0 36 2,-0.2 4,-1.7 1,-0.2 5,-0.3 0.977 109.7 50.1 -61.6 -50.9 57.9 1.9 -19.3 36 48 I V H > S+ 0 0 9 1,-0.2 4,-1.9 2,-0.2 -2,-0.2 0.934 110.2 52.3 -50.1 -53.5 54.4 0.3 -19.3 37 49 I W H X S+ 0 0 54 -4,-2.8 4,-1.9 1,-0.2 -1,-0.2 0.882 104.3 53.2 -52.0 -45.7 52.9 3.8 -19.3 38 50 I E H X S+ 0 0 32 -4,-2.1 4,-1.1 1,-0.2 -1,-0.2 0.909 113.6 44.0 -59.0 -41.6 54.8 5.2 -22.3 39 51 I L H X S+ 0 0 1 -4,-1.7 4,-1.9 -3,-0.2 -1,-0.2 0.805 107.6 58.7 -70.9 -31.7 53.7 2.2 -24.4 40 52 I S H X S+ 0 0 2 -4,-1.9 4,-1.5 -5,-0.3 368,-0.3 0.877 106.2 49.7 -68.7 -34.8 50.1 2.5 -23.1 41 53 I K H X S+ 0 0 76 -4,-1.9 4,-2.2 2,-0.2 -2,-0.2 0.830 105.4 57.3 -70.8 -32.9 50.0 6.1 -24.5 42 54 I A H X S+ 0 0 0 -4,-1.1 4,-3.1 2,-0.2 -2,-0.2 0.948 103.1 53.5 -64.6 -45.6 51.3 4.9 -27.9 43 55 I N H X S+ 0 0 2 -4,-1.9 4,-3.8 2,-0.2 -2,-0.2 0.928 107.6 51.0 -53.4 -50.9 48.4 2.5 -28.2 44 56 I S H X S+ 0 0 24 -4,-1.5 4,-2.1 2,-0.2 5,-0.2 0.974 110.2 48.9 -51.7 -56.2 46.0 5.4 -27.6 45 57 I R H X S+ 0 0 71 -4,-2.2 4,-1.5 1,-0.2 -2,-0.2 0.915 115.5 44.9 -47.6 -53.2 47.7 7.4 -30.3 46 58 I F H X S+ 0 0 0 -4,-3.1 4,-3.0 48,-0.3 5,-0.3 0.974 108.7 57.6 -54.2 -57.1 47.5 4.4 -32.6 47 59 I A H X S+ 0 0 1 -4,-3.8 4,-2.9 1,-0.2 5,-0.2 0.803 105.1 48.9 -42.6 -50.5 43.8 3.7 -31.7 48 60 I T H X S+ 0 0 12 -4,-2.1 4,-4.0 2,-0.2 -1,-0.2 0.985 115.4 42.6 -60.0 -55.2 42.5 7.1 -32.7 49 61 I T H X S+ 0 0 41 -4,-1.5 4,-3.0 2,-0.2 5,-0.3 0.925 116.0 49.3 -56.3 -49.5 44.3 7.1 -36.1 50 62 I F H X S+ 0 0 2 -4,-3.0 4,-2.8 1,-0.2 -1,-0.2 0.945 116.4 42.3 -54.5 -51.3 43.3 3.5 -36.8 51 63 I Y H X S+ 0 0 14 -4,-2.9 4,-3.9 -5,-0.3 5,-0.3 0.925 111.7 55.6 -60.2 -49.6 39.7 4.3 -35.8 52 64 I Q H X S+ 0 0 63 -4,-4.0 4,-2.3 2,-0.2 -2,-0.2 0.960 112.8 41.4 -48.5 -56.1 39.7 7.5 -37.8 53 65 I H H X S+ 0 0 66 -4,-3.0 4,-1.5 1,-0.2 -2,-0.2 0.966 117.9 48.8 -53.2 -57.4 40.8 5.7 -40.9 54 66 I L H >< S+ 0 0 10 -4,-2.8 3,-0.7 -5,-0.3 -2,-0.2 0.930 111.7 46.8 -48.6 -58.0 38.3 2.9 -40.2 55 67 I A H >< S+ 0 0 2 -4,-3.9 3,-2.2 1,-0.2 -1,-0.2 0.951 109.4 55.5 -51.3 -53.7 35.3 5.1 -39.4 56 68 I D H 3< S+ 0 0 115 -4,-2.3 -1,-0.2 -5,-0.3 -2,-0.2 0.774 105.3 51.0 -51.3 -34.9 35.9 7.2 -42.6 57 69 I S T << S+ 0 0 82 -4,-1.5 -1,-0.3 -3,-0.7 2,-0.3 0.254 104.5 75.4 -89.5 10.4 35.8 4.2 -44.9 58 70 I K S < S- 0 0 59 -3,-2.2 2,-0.2 -4,-0.1 -3,-0.0 -0.761 89.7 -91.2-120.9 167.8 32.5 2.9 -43.5 59 71 I N > - 0 0 88 -2,-0.3 3,-1.3 1,-0.1 -2,-0.1 -0.511 34.2-127.1 -74.2 147.7 28.8 3.7 -43.7 60 72 I D T 3 S+ 0 0 76 1,-0.3 170,-0.2 -2,-0.2 -1,-0.1 0.652 106.4 54.9 -70.5 -18.0 27.7 6.1 -41.0 61 73 I N T 3 S+ 0 0 33 168,-0.1 -1,-0.3 169,-0.1 2,-0.2 0.355 86.3 101.7 -96.2 0.9 24.9 3.8 -39.9 62 74 I D S < S- 0 0 72 -3,-1.3 2,-0.2 352,-0.1 -4,-0.1 -0.620 71.3-125.5 -85.4 151.0 27.1 0.7 -39.3 63 75 I N - 0 0 39 -2,-0.2 2,-0.3 353,-0.1 351,-0.2 -0.516 24.9-159.6 -87.8 159.5 28.2 -0.3 -35.8 64 76 I I E +A 413 0A 0 349,-2.0 349,-0.7 -2,-0.2 2,-0.2 -0.875 17.3 165.5-130.9 165.2 31.9 -0.6 -35.1 65 77 I F E +A 412 0A 0 -2,-0.3 294,-0.4 347,-0.2 2,-0.3 -0.520 13.9 142.4 176.5 113.4 33.7 -2.5 -32.3 66 78 I L E -A 411 0A 1 345,-2.4 345,-1.7 -2,-0.2 140,-0.0 -0.888 43.8-116.2-147.9 177.8 37.4 -3.4 -32.1 67 79 I S > - 0 0 1 -2,-0.3 4,-2.0 343,-0.2 343,-0.2 -0.911 18.6-178.2-127.6 105.1 40.4 -3.8 -29.8 68 80 I P H > S+ 0 0 2 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.852 87.0 55.7 -68.3 -35.4 43.3 -1.4 -30.4 69 81 I L H > S+ 0 0 7 340,-0.6 4,-2.6 339,-0.3 5,-0.1 0.920 108.8 47.1 -63.1 -44.6 45.3 -3.0 -27.6 70 82 I S H > S+ 0 0 11 339,-0.4 4,-3.2 2,-0.2 -1,-0.2 0.939 112.9 48.1 -62.5 -48.3 45.0 -6.5 -29.1 71 83 I I H X S+ 0 0 0 -4,-2.0 4,-2.5 1,-0.2 5,-0.2 0.923 113.3 48.4 -59.9 -44.2 45.9 -5.3 -32.6 72 84 I S H X S+ 0 0 0 -4,-2.5 4,-1.9 2,-0.2 -1,-0.2 0.920 112.4 49.0 -62.2 -44.7 48.9 -3.5 -31.2 73 85 I T H >X S+ 0 0 6 -4,-2.6 4,-2.0 2,-0.2 3,-0.7 0.988 110.8 49.8 -59.1 -57.2 49.9 -6.6 -29.2 74 86 I A H >X S+ 0 0 0 -4,-3.2 4,-1.3 1,-0.3 3,-0.7 0.925 113.2 45.7 -43.8 -59.6 49.6 -8.8 -32.3 75 87 I F H 3X S+ 0 0 0 -4,-2.5 4,-1.6 1,-0.3 -1,-0.3 0.791 105.0 61.8 -59.8 -25.9 51.7 -6.5 -34.4 76 88 I A H X S+ 0 0 0 -4,-1.3 4,-1.5 1,-0.3 3,-0.7 0.779 103.8 64.9 -58.9 -28.0 55.7 -9.4 -35.7 79 91 I K H 3< S+ 0 0 2 -4,-1.6 -1,-0.3 1,-0.2 -2,-0.2 0.875 92.0 65.0 -61.8 -36.7 58.0 -6.5 -34.6 80 92 I L H << S+ 0 0 8 -4,-1.5 -65,-0.8 -3,-1.1 -64,-0.3 0.824 111.7 32.6 -54.4 -38.5 60.2 -8.9 -32.7 81 93 I G H << S+ 0 0 0 -3,-0.7 260,-1.7 -4,-0.6 261,-0.3 0.656 98.4 111.2 -94.9 -19.8 61.2 -10.7 -36.0 82 94 I A < + 0 0 1 -4,-1.5 -66,-0.6 257,-0.2 2,-0.3 -0.071 40.3 178.0 -59.7 152.9 61.1 -7.6 -38.3 83 95 I b >> - 0 0 11 255,-2.1 4,-1.3 -68,-0.1 3,-1.1 -0.936 44.5 -5.4-147.0 169.0 64.1 -5.9 -39.9 84 96 I N H 3> S- 0 0 129 -2,-0.3 4,-1.4 1,-0.2 -2,-0.0 -0.154 127.5 -7.3 48.6-122.4 65.1 -3.1 -42.3 85 97 I D H 3> S+ 0 0 79 2,-0.2 4,-2.8 1,-0.2 5,-0.3 0.843 131.4 62.3 -75.1 -34.0 62.0 -1.4 -43.8 86 98 I T H <> S+ 0 0 1 -3,-1.1 4,-2.0 250,-0.2 -2,-0.2 0.944 108.8 43.2 -56.5 -48.5 59.5 -3.8 -42.4 87 99 I L H X S+ 0 0 4 -4,-1.3 4,-3.3 251,-0.2 -1,-0.2 0.900 112.5 53.8 -63.5 -42.9 60.4 -2.9 -38.9 88 100 I Q H X S+ 0 0 80 -4,-1.4 4,-2.8 2,-0.2 5,-0.2 0.970 111.9 42.2 -59.1 -53.7 60.5 0.9 -39.8 89 101 I Q H X S+ 0 0 32 -4,-2.8 4,-3.0 2,-0.2 5,-0.3 0.873 115.4 52.3 -59.9 -39.0 57.0 0.9 -41.2 90 102 I L H X S+ 0 0 0 -4,-2.0 4,-2.3 -5,-0.3 6,-0.3 0.982 111.5 45.5 -60.1 -55.5 55.8 -1.2 -38.3 91 103 I M H <>S+ 0 0 0 -4,-3.3 5,-1.7 1,-0.2 6,-1.1 0.908 118.3 43.2 -52.3 -51.2 57.4 1.1 -35.7 92 104 I E H ><5S+ 0 0 82 -4,-2.8 3,-1.3 -5,-0.2 -2,-0.2 0.951 113.2 49.0 -64.1 -52.7 56.0 4.2 -37.5 93 105 I V H 3<5S+ 0 0 9 -4,-3.0 -2,-0.2 1,-0.3 -3,-0.2 0.945 115.4 43.6 -54.6 -53.0 52.4 2.9 -38.2 94 106 I F T 3<5S- 0 0 0 -4,-2.3 -48,-0.3 -5,-0.3 -1,-0.3 0.297 110.9-118.0 -77.9 8.2 51.9 1.7 -34.7 95 107 I K T X 5S+ 0 0 60 -3,-1.3 3,-0.7 -5,-0.1 4,-0.3 0.664 75.6 129.3 63.0 23.9 53.3 4.8 -33.1 96 108 I F G > < + 0 0 1 -5,-1.7 3,-0.7 -6,-0.3 -4,-0.2 0.670 49.3 79.7 -80.5 -19.3 56.1 2.8 -31.4 97 109 I D G 3 S+ 0 0 47 -6,-1.1 -1,-0.2 1,-0.2 -77,-0.2 0.698 84.1 61.1 -63.6 -24.4 59.0 5.0 -32.6 98 110 I T G < S+ 0 0 89 -3,-0.7 -1,-0.2 -7,-0.2 -2,-0.1 0.800 87.1 90.1 -73.1 -34.7 58.4 7.7 -29.9 99 111 I I S < S- 0 0 20 -3,-0.7 -64,-0.0 -4,-0.3 -3,-0.0 0.136 84.7 -78.5 -58.9 178.0 59.1 5.5 -26.9 100 112 I S > - 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