==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER SERPIN 28-JAN-97 2ANT . COMPND 2 MOLECULE: ANTITHROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR R.SKINNER,J.-P.ABRAHAMS,J.C.WHISSTOCK,A.M.LESK,R.W.CARRELL, . 817 6 6 1 5 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 35532.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 565 69.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 22 2.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 169 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 . 3 0.4 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 . 75 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 73 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 185 22.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 1.5 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 2 2 2 1 3 1 1 1 0 0 1 0 1 1 1 0 0 0 0 1 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 1 1 0 2 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 . 4 2 3 1 1 7 1 3 1 1 2 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 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 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 7 L I 0 0 20 0, 0.0 3,-0.2 0, 0.0 141,-0.1 0.000 360.0 360.0 360.0 4.9 25.1 16.2 50.7 2 8 L a > - 0 0 20 139,-0.3 3,-1.9 1,-0.2 2,-0.9 -0.263 360.0 -87.7 -45.3 108.8 22.3 18.0 48.9 3 9 L T T 3 S+ 0 0 125 1,-0.3 -1,-0.2 2,-0.2 99,-0.0 0.097 129.7 63.1 -30.5 69.6 23.4 21.6 49.0 4 10 L A T 3 0 0 87 -2,-0.9 -1,-0.3 -3,-0.2 -2,-0.1 0.053 360.0 360.0-163.5 -33.4 21.6 22.0 52.3 5 11 L K < 0 0 184 -3,-1.9 -2,-0.2 136,-0.1 -3,-0.1 -0.138 360.0 360.0 158.6 360.0 23.9 19.5 54.0 6 ! 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 7 14 L D 0 0 92 0, 0.0 91,-0.0 0, 0.0 92,-0.0 0.000 360.0 360.0 360.0-110.0 32.6 19.1 47.0 8 15 L I + 0 0 135 2,-0.0 0, 0.0 0, 0.0 0, 0.0 0.840 360.0 93.7 -49.8 -48.8 33.4 20.5 50.4 9 16 L P S S- 0 0 24 0, 0.0 2,-0.1 0, 0.0 89,-0.1 -0.086 71.5-119.6 -55.9 151.3 32.3 17.6 52.6 10 17 L M + 0 0 143 2,-0.0 -2,-0.0 0, 0.0 0, 0.0 -0.425 31.2 166.2 -92.2 162.5 34.7 14.9 53.8 11 18 L N - 0 0 40 -2,-0.1 2,-0.4 2,-0.1 83,-0.1 -0.762 13.6-161.8-175.4 125.4 34.8 11.1 53.3 12 19 L P + 0 0 82 0, 0.0 2,-0.2 0, 0.0 126,-0.1 -0.964 35.7 86.6-133.6 131.1 37.6 8.6 54.0 13 20 L M S S- 0 0 82 -2,-0.4 2,-0.2 121,-0.0 57,-0.1 -0.914 81.8 -20.7 178.0-166.7 38.5 5.1 52.9 14 21 L b - 0 0 31 57,-0.3 2,-0.5 -2,-0.2 57,-0.1 -0.418 61.4-162.0 -63.2 126.7 40.2 3.3 50.0 15 22 L I - 0 0 74 -2,-0.2 2,-0.3 78,-0.1 77,-0.1 -0.944 0.8-157.4-115.8 125.9 40.3 5.6 46.9 16 23 L Y - 0 0 60 -2,-0.5 77,-1.1 75,-0.1 2,-0.4 -0.768 0.9-157.8-103.9 146.6 41.0 4.3 43.4 17 24 L R 0 0 163 -2,-0.3 69,-0.0 75,-0.1 60,-0.0 -0.978 360.0 360.0-124.5 134.9 42.3 6.2 40.4 18 25 L S 0 0 74 -2,-0.4 73,-0.2 59,-0.0 72,-0.1 -0.838 360.0 360.0-102.2 360.0 41.9 5.3 36.8 19 ! 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 20 43 L A 0 0 140 0, 0.0 3,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 153.5 28.9 24.4 36.2 21 44 L T >> + 0 0 92 1,-0.2 3,-1.6 2,-0.1 4,-0.6 0.017 360.0 113.1-103.8 30.6 30.1 21.0 37.2 22 45 L N H 3> + 0 0 59 1,-0.3 4,-3.9 2,-0.2 5,-0.4 0.706 59.3 84.6 -68.9 -18.6 26.8 19.2 36.4 23 46 L R H 3> S+ 0 0 113 -3,-0.4 4,-0.9 1,-0.3 -1,-0.3 0.744 87.9 52.2 -56.2 -18.4 28.9 17.6 33.7 24 47 L R H <> S+ 0 0 47 -3,-1.6 4,-3.4 2,-0.2 -1,-0.3 0.843 111.8 43.7 -82.5 -38.0 29.9 15.2 36.5 25 48 L V H X S+ 0 0 7 -4,-0.6 4,-2.1 -3,-0.3 -2,-0.2 0.860 116.9 46.6 -71.5 -39.2 26.2 14.6 37.3 26 49 L W H X S+ 0 0 117 -4,-3.9 4,-1.4 2,-0.2 -2,-0.2 0.786 113.3 50.9 -71.0 -33.0 25.5 14.3 33.6 27 50 L E H >X S+ 0 0 7 -4,-0.9 4,-2.5 -5,-0.4 3,-0.7 0.979 108.9 49.4 -66.6 -55.4 28.5 12.1 33.4 28 51 L L H 3X S+ 0 0 0 -4,-3.4 4,-3.2 1,-0.3 -2,-0.2 0.876 107.6 55.8 -49.3 -43.9 27.2 9.9 36.2 29 52 L S H 3X S+ 0 0 1 -4,-2.1 4,-2.4 1,-0.2 -1,-0.3 0.882 108.3 48.1 -58.0 -39.7 23.9 9.7 34.5 30 53 L K H X S+ 0 0 0 -4,-2.7 3,-0.9 2,-0.2 4,-0.8 0.913 114.9 43.0 -47.2 -57.6 19.5 -10.2 31.8 44 67 L A H >< S+ 0 0 5 -4,-3.0 3,-2.0 1,-0.3 -2,-0.2 0.942 109.7 56.4 -52.7 -56.9 17.7 -10.6 28.5 45 68 L D H 3< S+ 0 0 113 -4,-4.1 -1,-0.3 1,-0.3 -2,-0.2 0.681 110.2 49.3 -50.8 -20.8 20.3 -13.0 27.2 46 69 L S H << S+ 0 0 71 -4,-1.2 -1,-0.3 -3,-0.9 -2,-0.2 0.615 106.6 62.4 -95.4 -19.1 19.5 -15.0 30.3 47 70 L K S << S- 0 0 78 -3,-2.0 2,-0.4 -4,-0.8 6,-0.0 -0.615 95.1 -86.4-106.5 169.3 15.8 -15.1 30.0 48 71 L N > - 0 0 111 -2,-0.2 3,-3.9 1,-0.1 -2,-0.1 -0.622 35.5-127.3 -77.1 126.8 13.3 -16.4 27.5 49 72 L D T 3 S+ 0 0 61 -2,-0.4 -1,-0.1 1,-0.3 220,-0.1 0.759 111.5 53.3 -40.1 -38.1 12.6 -13.9 24.7 50 73 L N T 3 S+ 0 0 35 2,-0.1 -1,-0.3 324,-0.0 2,-0.2 0.243 94.9 103.4 -88.6 15.2 9.0 -14.3 25.3 51 74 L D S < S- 0 0 71 -3,-3.9 2,-0.2 -7,-0.1 -4,-0.1 -0.587 74.2-104.1 -99.7 158.4 9.4 -13.5 29.0 52 75 L N - 0 0 14 -2,-0.2 2,-0.4 343,-0.1 343,-0.2 -0.485 31.5-171.9 -79.7 145.4 8.8 -10.3 31.1 53 76 L I E +A 394 0A 1 341,-2.3 341,-2.3 -2,-0.2 2,-0.3 -0.998 11.1 161.9-138.1 138.9 11.5 -8.1 32.3 54 77 L F E +A 393 0A 0 -2,-0.4 2,-0.3 339,-0.3 294,-0.3 -0.844 11.0 142.0-161.3 121.1 11.3 -5.2 34.7 55 78 L L E -A 392 0A 0 337,-2.6 337,-2.8 -2,-0.3 3,-0.1 -0.972 46.0-128.4-154.6 166.8 13.9 -3.4 36.6 56 79 L S >> - 0 0 0 -2,-0.3 4,-1.6 335,-0.3 3,-0.5 -0.905 19.8-176.0-117.2 91.0 15.2 -0.2 38.0 57 80 L P H 3> S+ 0 0 2 0, 0.0 4,-2.6 0, 0.0 -1,-0.1 0.853 85.6 63.1 -55.9 -31.4 18.9 -0.1 36.9 58 81 L L H 3> S+ 0 0 3 332,-0.5 4,-2.4 331,-0.5 5,-0.2 0.894 100.2 50.2 -58.3 -44.9 19.1 3.1 39.0 59 82 L S H <> S+ 0 0 0 -3,-0.5 4,-2.3 331,-0.4 -1,-0.2 0.902 111.3 49.0 -59.9 -43.8 18.2 1.2 42.2 60 83 L I H X S+ 0 0 0 -4,-1.6 4,-1.6 1,-0.2 -2,-0.2 0.896 109.5 52.9 -62.1 -44.5 21.0 -1.3 41.3 61 84 L S H X S+ 0 0 0 -4,-2.6 4,-1.4 2,-0.2 -2,-0.2 0.947 112.1 44.0 -53.9 -56.5 23.4 1.6 40.7 62 85 L T H X S+ 0 0 1 -4,-2.4 4,-3.2 1,-0.2 3,-0.5 0.926 111.0 51.1 -55.7 -58.7 22.7 3.2 44.1 63 86 L A H X S+ 0 0 0 -4,-2.3 4,-1.6 1,-0.3 -1,-0.2 0.809 113.7 47.2 -52.4 -35.1 22.8 0.1 46.2 64 87 L F H X S+ 0 0 0 -4,-1.6 4,-1.9 2,-0.2 -1,-0.3 0.749 109.8 51.3 -80.5 -26.9 26.1 -0.8 44.6 65 88 L A H X S+ 0 0 0 -4,-1.4 4,-1.0 -3,-0.5 -2,-0.2 0.868 110.4 50.6 -74.7 -37.2 27.5 2.7 45.1 66 89 L M H >< S+ 0 0 4 -4,-3.2 3,-0.9 1,-0.2 -2,-0.2 0.945 110.1 49.1 -64.0 -42.0 26.5 2.3 48.7 67 90 L T H >< S+ 0 0 0 -4,-1.6 3,-1.4 1,-0.2 -2,-0.2 0.884 102.4 64.0 -61.6 -39.0 28.3 -1.0 48.7 68 91 L K H >< S+ 0 0 6 -4,-1.9 3,-1.7 1,-0.3 -1,-0.2 0.727 79.8 85.2 -56.2 -28.8 31.3 0.8 47.2 69 92 L L T << S+ 0 0 20 -4,-1.0 -1,-0.3 -3,-0.9 -2,-0.1 0.699 101.8 28.3 -49.6 -29.9 31.8 3.0 50.3 70 93 L G T < S+ 0 0 0 -3,-1.4 260,-1.6 -4,-0.2 -1,-0.3 0.200 94.0 125.1-119.6 13.7 33.8 0.3 52.2 71 94 L A < - 0 0 2 -3,-1.7 -57,-0.3 257,-0.2 2,-0.3 -0.446 42.4-154.3 -77.0 151.7 35.4 -1.4 49.2 72 95 L b >> - 0 0 14 255,-2.6 4,-2.2 -2,-0.1 3,-2.1 -0.806 41.4 -31.9-126.6 166.8 39.1 -1.9 48.8 73 96 L N T 34 S- 0 0 107 -2,-0.3 -1,-0.1 1,-0.3 -58,-0.0 0.246 127.1 -6.4 -16.6 92.5 41.9 -2.4 46.3 74 97 L D T 3> S+ 0 0 85 -3,-0.1 4,-2.3 253,-0.0 -1,-0.3 -0.290 128.2 66.3 106.4 -41.5 40.4 -4.4 43.3 75 98 L T H <> S+ 0 0 1 -3,-2.1 4,-1.9 2,-0.2 245,-0.2 0.901 110.3 41.8 -69.4 -40.1 37.0 -5.1 44.8 76 99 L L H X S+ 0 0 2 -4,-2.2 4,-2.1 2,-0.2 -1,-0.2 0.899 111.1 55.9 -67.8 -45.2 36.6 -1.4 44.6 77 100 L Q H > S+ 0 0 52 -5,-0.3 4,-2.2 2,-0.2 -2,-0.2 0.895 108.7 46.6 -55.6 -49.5 38.2 -1.3 41.1 78 101 L Q H X S+ 0 0 19 -4,-2.3 4,-3.9 2,-0.2 5,-0.3 0.936 110.2 53.3 -58.9 -49.6 35.7 -3.8 39.7 79 102 L L H X S+ 0 0 0 -4,-1.9 4,-1.6 1,-0.2 6,-0.4 0.863 110.8 49.2 -51.6 -39.9 32.8 -1.9 41.3 80 103 L M H <>S+ 0 0 0 -4,-2.1 6,-1.7 2,-0.2 5,-1.7 0.892 116.5 39.2 -68.9 -43.7 34.2 1.2 39.5 81 104 L E H ><5S+ 0 0 64 -4,-2.2 3,-1.1 3,-0.2 -2,-0.2 0.907 114.7 51.2 -75.5 -45.4 34.5 -0.4 36.1 82 105 L V H 3<5S+ 0 0 11 -4,-3.9 -3,-0.2 1,-0.3 -2,-0.2 0.923 114.6 41.1 -60.0 -49.3 31.3 -2.5 36.2 83 106 L F T 3<5S- 0 0 0 -4,-1.6 -1,-0.3 -5,-0.3 -48,-0.3 0.311 117.0-118.0 -81.5 10.9 29.0 0.3 37.1 84 107 L K T X 5 + 0 0 66 -3,-1.1 3,-1.6 -50,-0.1 4,-0.3 0.669 68.4 144.4 59.5 25.5 31.0 2.4 34.7 85 108 L F G > < + 0 0 1 -5,-1.7 3,-1.3 -6,-0.4 -4,-0.2 0.828 63.2 67.5 -59.1 -32.5 32.2 4.7 37.5 86 109 L D G 3 S+ 0 0 52 -6,-1.7 -1,-0.3 1,-0.2 -5,-0.1 0.167 86.0 71.8 -73.3 16.3 35.5 5.0 35.7 87 110 L T G < S+ 0 0 51 -3,-1.6 -1,-0.2 -7,-0.2 -2,-0.2 0.650 77.5 88.2-103.6 -22.7 33.8 6.8 32.8 88 111 L I S < S- 0 0 9 -3,-1.3 2,-0.6 -4,-0.3 -64,-0.1 -0.455 91.0 -95.7 -75.7 150.5 33.2 10.1 34.6 89 112 L S S S+ 0 0 63 -66,-0.2 -1,-0.1 -2,-0.1 -2,-0.1 -0.604 97.6 36.4 -80.4 117.8 35.9 12.7 34.6 90 113 L E S S- 0 0 111 -2,-0.6 5,-0.1 -72,-0.1 -1,-0.1 0.672 79.8-127.9 106.0 89.5 38.3 12.9 37.6 91 114 L K + 0 0 75 -73,-0.2 -75,-0.1 -5,-0.1 -3,-0.1 0.651 58.0 141.0 -21.4 -56.7 39.1 9.4 38.9 92 115 L T >> - 0 0 22 1,-0.1 3,-1.0 2,-0.1 4,-0.6 0.446 37.5-163.0 -3.4 89.2 38.2 10.2 42.5 93 116 L S H >> S+ 0 0 0 -77,-1.1 3,-0.7 1,-0.3 4,-0.6 0.848 90.7 53.2 -52.1 -38.5 36.4 7.1 43.8 94 117 L D H 3> S+ 0 0 33 1,-0.2 4,-0.9 2,-0.2 -1,-0.3 0.756 97.8 62.1 -71.4 -28.4 35.0 9.2 46.6 95 118 L Q H <> S+ 0 0 49 -3,-1.0 4,-2.0 1,-0.2 -1,-0.2 0.630 89.1 74.0 -75.7 -9.2 33.5 11.9 44.4 96 119 L I H XX S+ 0 0 0 -3,-0.7 4,-2.3 -4,-0.6 3,-0.5 0.995 96.1 47.0 -61.5 -60.6 31.3 9.3 42.9 97 120 L H H 3X S+ 0 0 7 -4,-0.6 4,-2.1 1,-0.3 -1,-0.2 0.813 109.4 55.3 -49.2 -37.4 29.1 9.2 46.0 98 121 L F H 3X S+ 0 0 22 -4,-0.9 4,-2.0 2,-0.2 -1,-0.3 0.931 108.8 45.9 -65.7 -43.3 29.0 13.0 46.0 99 122 L F H S+ 0 0 17 -4,-3.3 4,-3.7 2,-0.2 5,-0.6 0.831 109.8 63.7 -62.6 -37.1 19.4 11.8 43.7 105 128 L a H X5S+ 0 0 28 -4,-1.5 4,-2.8 -5,-0.3 -2,-0.2 0.973 106.7 37.7 -48.5 -70.0 19.0 15.2 45.1 106 129 L R H <5S+ 0 0 98 -4,-2.0 -1,-0.3 1,-0.2 5,-0.2 0.768 118.1 57.3 -53.7 -32.1 17.6 16.7 41.9 107 130 L L H <5S+ 0 0 8 -4,-1.3 -2,-0.2 -5,-0.2 -1,-0.2 0.952 123.5 12.4 -70.0 -55.5 15.8 13.4 41.4 108 131 L Y H <5S+ 0 0 41 -4,-3.7 2,-0.6 2,-0.1 9,-0.2 0.739 106.9 89.3-100.4 -21.6 13.7 13.0 44.5 109 132 L R S < -m 150 0C 4 63,-2.3 3,-1.5 23,-0.2 25,-0.2 -0.524 37.2-131.9 -69.3 125.1 24.1 -7.2 63.1 127 150 L K T 3 S+ 0 0 15 23,-0.9 335,-3.2 -2,-0.3 336,-0.2 0.409 104.5 52.1 -54.5 -2.0 22.9 -5.7 66.4 128 151 L S T 3 S+ 0 0 13 22,-0.3 -1,-0.3 333,-0.2 23,-0.1 0.661 92.6 82.4-110.8 -26.8 26.1 -7.1 67.9 129 152 L L S < S- 0 0 37 -3,-1.5 2,-0.6 60,-0.1 334,-0.3 -0.245 70.5-127.2 -80.5 170.6 28.8 -5.7 65.7 130 153 L T - 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