==== 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 HYDROLASE/HYDROLASE INHIBITOR 24-SEP-03 1R1L . COMPND 2 MOLECULE: ANTITHROMBIN-III; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR A.ZHOU,J.A.HUNTINGTON,D.A.LOMAS,P.E.STEIN,R.W.CARRELL . 834 6 6 2 4 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 34739.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 593 71.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 23 2.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 192 23.0 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 . 70 8.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 77 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 190 22.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 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 0 1 2 0 1 3 2 2 2 0 2 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 1 3 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 . 6 1 2 6 0 6 2 2 0 2 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 0 0 0 0 1 1 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 5 L V 0 0 148 0, 0.0 2,-0.6 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 129.6 -26.1 10.3 -52.8 2 6 L D >> - 0 0 68 1,-0.1 4,-2.5 2,-0.0 3,-1.3 -0.918 360.0-160.3-115.6 103.4 -23.8 10.0 -49.8 3 7 L I T 34 S+ 0 0 11 -2,-0.6 -1,-0.1 1,-0.3 101,-0.1 0.800 87.2 68.2 -51.7 -34.8 -25.5 8.3 -46.8 4 8 L a T 34 S+ 0 0 33 1,-0.2 -1,-0.3 -3,-0.1 104,-0.0 0.895 114.7 27.2 -53.8 -42.1 -22.9 9.7 -44.4 5 9 L T T <4 S+ 0 0 109 -3,-1.3 -2,-0.2 2,-0.1 -1,-0.2 0.848 105.9 96.2 -87.5 -40.6 -24.2 13.2 -45.0 6 10 L A < - 0 0 12 -4,-2.5 -3,-0.0 1,-0.1 5,-0.0 0.160 66.5-128.7 -48.7 164.4 -27.8 12.3 -45.9 7 11 L K >> - 0 0 149 1,-0.0 3,-0.9 16,-0.0 4,-0.6 -0.723 36.8 -84.1-114.5 165.5 -30.8 12.3 -43.5 8 12 L P G >4 S+ 0 0 59 0, 0.0 3,-0.9 0, 0.0 -2,-0.1 0.819 126.8 37.0 -33.5 -58.4 -33.4 9.7 -42.8 9 13 L R G 34 S+ 0 0 242 1,-0.2 -3,-0.0 3,-0.1 4,-0.0 0.764 100.0 75.0 -73.6 -26.2 -35.8 10.6 -45.7 10 14 L D G <4 S+ 0 0 94 -3,-0.9 -1,-0.2 1,-0.2 -4,-0.1 0.641 92.9 64.3 -61.0 -12.8 -33.0 11.4 -48.2 11 15 L I S << S- 0 0 9 -3,-0.9 2,-1.8 -4,-0.6 -1,-0.2 -0.914 81.2-145.4-118.6 105.2 -32.5 7.6 -48.4 12 16 L P - 0 0 112 0, 0.0 2,-0.5 0, 0.0 -3,-0.1 -0.472 18.7-170.6 -70.9 82.8 -35.5 5.6 -49.9 13 17 L M + 0 0 32 -2,-1.8 83,-0.1 1,-0.1 -2,-0.0 -0.644 9.0 176.7 -75.0 123.6 -35.3 2.4 -47.9 14 18 L N + 0 0 110 -2,-0.5 -1,-0.1 122,-0.1 123,-0.1 -0.101 5.5 172.6-121.6 37.6 -37.7 0.0 -49.5 15 19 L P - 0 0 25 0, 0.0 57,-0.1 0, 0.0 81,-0.1 -0.147 33.6-132.0 -47.0 138.1 -37.2 -3.2 -47.5 16 20 L M S S+ 0 0 109 55,-0.4 2,-0.2 57,-0.1 58,-0.1 0.984 83.9 24.8 -56.9 -66.1 -39.9 -5.7 -48.5 17 21 L b S S- 0 0 29 56,-0.5 2,-0.3 78,-0.0 56,-0.1 -0.502 72.6-157.6 -98.3 168.9 -41.0 -6.8 -45.0 18 22 L I 0 0 96 -2,-0.2 57,-0.2 77,-0.1 61,-0.1 -0.964 360.0 360.0-145.8 160.2 -40.9 -5.0 -41.7 19 23 L Y 0 0 108 -2,-0.3 76,-2.1 59,-0.1 77,-0.2 -0.936 360.0 360.0-150.0 360.0 -40.9 -5.6 -37.9 20 ! 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 21 42 L E 0 0 178 0, 0.0 4,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 142.0 -28.5 15.2 -31.3 22 43 L A > + 0 0 54 2,-0.1 4,-1.5 3,-0.1 5,-0.1 0.717 360.0 50.6-117.4 -40.8 -30.6 12.3 -32.5 23 44 L T H > S+ 0 0 44 1,-0.2 4,-2.4 2,-0.2 5,-0.1 0.844 114.1 51.0 -68.1 -29.8 -28.7 10.5 -35.2 24 45 L N H > S+ 0 0 73 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.867 109.7 46.2 -74.5 -39.0 -25.8 10.4 -32.8 25 46 L R H > S+ 0 0 146 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.758 113.9 51.9 -75.5 -21.4 -27.8 9.0 -29.9 26 47 L R H X S+ 0 0 37 -4,-1.5 4,-1.8 2,-0.2 -2,-0.2 0.958 108.7 48.1 -74.7 -53.4 -29.2 6.5 -32.3 27 48 L V H X S+ 0 0 3 -4,-2.4 4,-2.2 1,-0.2 3,-0.3 0.903 111.9 52.3 -49.9 -47.4 -25.8 5.4 -33.6 28 49 L W H X S+ 0 0 133 -4,-2.1 4,-2.3 1,-0.2 -1,-0.2 0.943 105.3 52.6 -56.3 -52.6 -24.7 5.1 -30.0 29 50 L E H X S+ 0 0 34 -4,-1.8 4,-1.8 1,-0.3 -1,-0.2 0.811 109.9 50.7 -55.2 -32.0 -27.6 2.8 -29.1 30 51 L L H X S+ 0 0 0 -4,-1.8 4,-3.3 -3,-0.3 -1,-0.3 0.879 105.4 54.8 -72.2 -40.3 -26.6 0.6 -32.0 31 52 L S H X S+ 0 0 0 -4,-2.2 4,-2.6 1,-0.2 368,-0.2 0.888 109.3 49.0 -59.7 -37.0 -23.0 0.5 -30.8 32 53 L K H X S+ 0 0 63 -4,-2.3 4,-2.9 2,-0.2 -1,-0.2 0.921 109.6 51.3 -67.2 -42.7 -24.5 -0.7 -27.5 33 54 L A H X S+ 0 0 0 -4,-1.8 4,-2.2 1,-0.2 -2,-0.2 0.932 111.3 47.6 -59.9 -45.0 -26.6 -3.3 -29.5 34 55 L N H X S+ 0 0 8 -4,-3.3 4,-2.2 1,-0.2 -1,-0.2 0.912 110.9 51.4 -62.4 -43.0 -23.4 -4.4 -31.2 35 56 L S H X S+ 0 0 8 -4,-2.6 4,-2.1 2,-0.2 5,-0.3 0.941 107.1 53.5 -58.7 -48.1 -21.5 -4.6 -27.9 36 57 L R H X S+ 0 0 63 -4,-2.9 4,-2.0 1,-0.2 5,-0.2 0.943 110.4 46.1 -52.1 -53.3 -24.3 -6.7 -26.4 37 58 L F H X S+ 0 0 1 -4,-2.2 4,-3.1 48,-0.3 5,-0.3 0.877 109.7 58.8 -57.3 -39.0 -24.1 -9.2 -29.3 38 59 L A H X S+ 0 0 1 -4,-2.2 4,-2.6 2,-0.2 -2,-0.2 0.961 109.4 37.4 -55.0 -62.8 -20.3 -9.2 -29.0 39 60 L T H X S+ 0 0 3 -4,-2.1 4,-1.6 2,-0.2 -1,-0.2 0.851 119.2 50.4 -62.9 -34.9 -19.9 -10.4 -25.4 40 61 L T H X S+ 0 0 48 -4,-2.0 4,-2.0 -5,-0.3 3,-0.3 0.960 111.9 45.5 -68.3 -51.3 -22.8 -12.8 -25.7 41 62 L F H X S+ 0 0 1 -4,-3.1 4,-3.0 -5,-0.2 5,-0.2 0.918 110.3 56.5 -58.1 -42.4 -21.5 -14.4 -28.8 42 63 L Y H X S+ 0 0 2 -4,-2.6 4,-2.3 -5,-0.3 -1,-0.2 0.860 105.6 50.4 -57.7 -39.2 -18.1 -14.6 -27.3 43 64 L Q H X S+ 0 0 48 -4,-1.6 4,-2.1 -3,-0.3 -1,-0.2 0.939 112.1 45.9 -66.5 -45.8 -19.4 -16.6 -24.3 44 65 L H H X S+ 0 0 55 -4,-2.0 4,-0.7 1,-0.2 -2,-0.2 0.930 114.2 49.4 -61.2 -43.9 -21.2 -19.1 -26.5 45 66 L L H >< S+ 0 0 2 -4,-3.0 3,-0.8 1,-0.2 4,-0.4 0.890 108.4 54.4 -62.1 -37.6 -18.1 -19.3 -28.6 46 67 L A H >< S+ 0 0 8 -4,-2.3 3,-1.5 1,-0.2 -1,-0.2 0.884 100.8 58.4 -63.8 -40.1 -16.0 -19.8 -25.5 47 68 L D H 3< S+ 0 0 120 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.689 103.0 54.5 -63.8 -19.6 -18.1 -22.8 -24.3 48 69 L S T << S+ 0 0 70 -3,-0.8 -1,-0.3 -4,-0.7 2,-0.2 0.556 106.4 64.8 -90.6 -8.8 -17.3 -24.6 -27.5 49 70 L K S < S- 0 0 49 -3,-1.5 2,-0.5 -4,-0.4 6,-0.0 -0.698 91.0 -97.6-115.0 165.9 -13.6 -24.2 -27.0 50 71 L N > - 0 0 55 -2,-0.2 3,-4.0 1,-0.1 -2,-0.1 -0.697 35.6-123.7 -81.4 125.6 -10.9 -25.4 -24.5 51 72 L D T 3 S+ 0 0 76 -2,-0.5 -1,-0.1 1,-0.3 220,-0.1 0.580 112.5 52.7 -45.5 -11.9 -10.3 -22.7 -21.9 52 73 L N T 3 S+ 0 0 38 333,-0.1 331,-4.0 331,-0.1 -1,-0.3 0.291 90.9 96.6-109.6 8.3 -6.6 -22.8 -22.9 53 74 L D S < S- 0 0 14 -3,-4.0 2,-0.1 329,-0.3 327,-0.1 -0.569 79.1-102.8 -94.0 161.2 -7.2 -22.3 -26.6 54 75 L N - 0 0 40 -2,-0.2 2,-0.3 251,-0.1 351,-0.2 -0.416 32.1-170.5 -78.6 157.4 -6.9 -19.0 -28.5 55 76 L I E +A 404 0A 0 349,-1.7 349,-2.9 -2,-0.1 2,-0.4 -0.888 11.5 163.9-152.9 117.1 -10.0 -17.1 -29.6 56 77 L F E +A 403 0A 0 -2,-0.3 2,-0.3 347,-0.3 294,-0.3 -0.997 10.4 140.9-139.1 134.2 -10.0 -14.1 -31.9 57 78 L L E -A 402 0A 0 345,-2.2 345,-2.7 -2,-0.4 3,-0.1 -0.988 45.1-122.8-166.0 156.7 -12.8 -12.5 -33.8 58 79 L S > - 0 0 0 -2,-0.3 4,-1.5 343,-0.2 343,-0.2 -0.921 17.6-170.6-106.9 108.6 -14.4 -9.2 -34.9 59 80 L P H > S+ 0 0 3 0, 0.0 4,-2.8 0, 0.0 5,-0.2 0.888 87.2 59.8 -64.3 -36.2 -17.9 -9.0 -33.6 60 81 L L H > S+ 0 0 2 339,-0.6 4,-2.0 340,-0.5 5,-0.1 0.881 102.6 51.8 -56.9 -43.8 -18.5 -5.9 -35.8 61 82 L S H > S+ 0 0 0 339,-0.4 4,-2.4 2,-0.2 -1,-0.2 0.936 112.0 45.7 -58.1 -51.5 -17.7 -7.9 -38.9 62 83 L I H X S+ 0 0 0 -4,-1.5 4,-1.8 1,-0.2 -2,-0.2 0.899 112.3 51.2 -61.2 -42.5 -20.2 -10.6 -38.0 63 84 L S H X S+ 0 0 0 -4,-2.8 4,-1.0 1,-0.2 -1,-0.2 0.838 110.9 49.9 -64.7 -32.4 -22.8 -7.9 -37.1 64 85 L T H X S+ 0 0 0 -4,-2.0 4,-2.7 -5,-0.2 -2,-0.2 0.912 108.1 50.6 -73.3 -44.5 -22.3 -6.2 -40.4 65 86 L A H X S+ 0 0 0 -4,-2.4 4,-2.1 1,-0.2 -2,-0.2 0.875 113.5 45.8 -63.2 -36.6 -22.7 -9.4 -42.5 66 87 L F H X S+ 0 0 1 -4,-1.8 4,-1.6 2,-0.2 -1,-0.2 0.749 110.6 52.8 -80.2 -19.3 -25.9 -10.3 -40.8 67 88 L A H X S+ 0 0 0 -4,-1.0 4,-0.7 2,-0.2 -2,-0.2 0.941 110.1 48.8 -74.0 -49.1 -27.3 -6.8 -41.1 68 89 L M H >< S+ 0 0 1 -4,-2.7 3,-1.2 1,-0.2 -2,-0.2 0.920 112.6 48.7 -52.6 -47.6 -26.5 -6.9 -44.8 69 90 L T H >< S+ 0 0 0 -4,-2.1 3,-1.9 1,-0.3 -1,-0.2 0.863 100.5 65.2 -61.9 -37.5 -28.3 -10.3 -44.9 70 91 L K H >< S+ 0 0 7 -4,-1.6 3,-1.6 1,-0.3 -1,-0.3 0.674 79.8 82.3 -60.8 -19.2 -31.3 -8.9 -43.0 71 92 L L T << S+ 0 0 12 -3,-1.2 -55,-0.4 -4,-0.7 -1,-0.3 0.685 103.1 33.5 -60.6 -18.4 -32.0 -6.6 -46.0 72 93 L G T < S+ 0 0 1 -3,-1.9 260,-1.0 -4,-0.2 261,-0.3 0.241 96.8 116.3-120.6 12.1 -33.8 -9.5 -47.6 73 94 L A < + 0 0 6 -3,-1.6 -56,-0.5 257,-0.2 2,-0.3 -0.417 38.4 179.1 -81.8 158.0 -35.1 -11.2 -44.4 74 95 L b >> - 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