==== 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 17-JUL-97 5GDS . COMPND 2 MOLECULE: ALPHA-THROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR G.DE SIMONE,A.LOMBARDI,S.GALDIERO,F.NASTRI,R.DELLA MORTE,N.S . 303 6 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13365.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 190 62.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 5 1.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 78 25.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.7 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 . 25 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 36 11.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 29 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 2.0 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 0 0 1 2 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 1 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 0 0 0 PARALLEL BRIDGES PER LADDER . 5 4 0 4 3 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 ANTIPARALLEL BRIDGES PER LADDER . 2 0 0 0 0 1 0 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 1HL T 0 0 3 0, 0.0 2,-0.8 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 -81.3 20.2 13.6 18.7 2 1GL F - 0 0 102 3,-0.3 277,-0.0 1,-0.2 154,-0.0 -0.794 360.0 -60.2 -96.8 100.8 21.8 13.8 22.1 3 1FL G S S+ 0 0 4 -2,-0.8 -1,-0.2 1,-0.2 156,-0.1 0.522 124.5 45.8 42.8 159.7 19.5 12.9 25.0 4 1EL S S S- 0 0 62 153,-3.1 -1,-0.2 -3,-0.1 5,-0.2 0.621 110.1-131.7 52.0 5.6 16.3 14.8 25.8 5 1DL G - 0 0 8 152,-0.2 -3,-0.3 -4,-0.1 2,-0.2 -0.168 44.4 -23.1 57.0-139.2 16.2 14.3 22.1 6 1CL E > - 0 0 70 -5,-0.1 3,-1.0 149,-0.1 65,-0.0 -0.440 69.4 -93.7 -98.8 170.9 15.4 17.1 19.7 7 1BL A T 3 S+ 0 0 84 1,-0.3 -1,-0.0 -2,-0.2 -2,-0.0 0.919 129.9 29.8 -54.2 -40.5 13.5 20.3 20.2 8 1AL D T > S+ 0 0 63 147,-0.0 3,-1.4 2,-0.0 -1,-0.3 0.424 91.7 144.0-100.0 -0.4 10.4 18.6 19.0 9 1 L a T < + 0 0 0 -3,-1.0 146,-0.2 1,-0.2 147,-0.1 0.077 64.6 11.4 -44.9 147.3 11.2 15.1 20.2 10 2 L G T 3 S+ 0 0 0 144,-2.5 241,-1.4 240,-0.2 2,-0.6 0.509 90.7 116.2 64.1 10.6 8.5 12.8 21.5 11 3 L L < - 0 0 31 -3,-1.4 -1,-0.1 143,-0.2 239,-0.1 -0.944 60.2-139.3-112.3 109.4 5.4 14.9 20.4 12 4 L R > > - 0 0 0 -2,-0.6 5,-1.7 1,-0.1 3,-1.3 -0.537 5.5-141.0 -72.3 126.9 3.4 13.1 17.8 13 5 L P T 3 5S+ 0 0 21 0, 0.0 -1,-0.1 0, 0.0 137,-0.1 0.873 103.6 43.5 -51.4 -35.4 1.9 15.1 14.8 14 6 L L T 3 5S+ 0 0 34 136,-0.4 34,-0.1 33,-0.3 136,-0.0 0.521 130.3 15.1 -91.9 -4.2 -1.4 13.0 15.0 15 7 L F T X>>S+ 0 0 15 -3,-1.3 5,-2.0 32,-0.1 3,-1.7 0.415 127.2 30.2-130.2 -84.7 -1.9 13.0 18.8 16 8 L E G >45S+ 0 0 31 1,-0.3 3,-1.8 3,-0.2 -5,-0.1 0.922 119.1 55.0 -46.5 -52.8 0.1 15.4 21.2 17 9 L K G 34 - 0 0 6 -2,-0.3 3,-0.7 1,-0.1 4,-0.4 -0.393 37.1 -95.6 -81.9 169.0 -4.3 7.3 21.5 23 14AL K T 3 S+ 0 0 135 1,-0.2 -1,-0.1 2,-0.1 -2,-0.0 0.638 114.7 22.9 -62.5 -19.5 -6.6 4.4 22.6 24 14BL T T >> S+ 0 0 30 2,-0.1 3,-1.0 1,-0.0 4,-0.9 0.315 85.2 104.4-128.7 6.8 -4.4 3.0 25.4 25 14CL E H X> S+ 0 0 4 -3,-0.7 4,-2.0 1,-0.2 3,-0.5 0.896 74.2 66.1 -63.4 -27.5 -2.2 5.7 26.6 26 14DL R H 3> S+ 0 0 133 -4,-0.4 4,-3.9 1,-0.2 9,-0.3 0.858 89.9 64.3 -59.9 -32.5 -4.1 6.3 29.7 27 14EL E H <> S+ 0 0 32 -3,-1.0 4,-1.0 1,-0.2 -1,-0.2 0.935 105.2 48.2 -53.8 -42.5 -3.3 2.9 31.0 28 14FL L H XX S+ 0 0 0 -4,-0.9 3,-1.4 -3,-0.5 4,-0.8 0.976 111.8 47.3 -60.8 -54.4 0.3 4.1 31.1 29 14GL L H ><>S+ 0 0 22 -4,-2.0 3,-1.2 1,-0.3 5,-0.9 0.919 108.6 54.0 -58.5 -41.0 -0.6 7.2 32.8 30 14HL E H ><5S+ 0 0 98 -4,-3.9 3,-0.6 4,-0.3 -1,-0.3 0.730 102.4 60.2 -68.0 -19.6 -2.7 5.6 35.4 31 14IL S H <<5S+ 0 0 22 -3,-1.4 -1,-0.3 -4,-1.0 -2,-0.2 0.678 85.1 73.1 -81.2 -19.9 0.2 3.3 36.3 32 14JL Y T <<5S- 0 0 13 -3,-1.2 -1,-0.2 -4,-0.8 -2,-0.1 0.121 136.6 -86.3 -79.0 24.3 2.4 6.0 37.3 33 14KL I T < 5S- 0 0 150 -3,-0.6 -2,-0.2 2,-0.0 -3,-0.2 0.760 102.3 -25.4 70.8 31.6 0.1 6.2 40.2 34 14LL D S - 0 0 58 1,-0.1 3,-2.1 -2,-0.1 4,-0.3 -0.526 46.1 -85.0 -88.3 158.1 -3.3 3.3 15.3 46 24 H I T 3 S+ 0 0 88 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.372 115.9 9.6 -62.2 141.1 -1.9 5.1 12.3 47 25 H G T 3 S+ 0 0 14 2,-0.1 -33,-0.3 55,-0.1 -1,-0.3 0.633 89.3 128.2 65.3 11.6 0.8 7.5 13.3 48 26 H M S < S+ 0 0 3 -3,-2.1 -2,-0.1 1,-0.3 -1,-0.1 0.804 82.0 21.7 -69.3 -28.9 0.9 6.0 16.8 49 27 H S > + 0 0 13 -4,-0.3 3,-1.8 102,-0.1 -1,-0.3 -0.653 67.1 169.6-141.3 77.0 4.8 5.4 16.8 50 28 H P T 3 S+ 0 0 2 0, 0.0 103,-1.5 0, 0.0 51,-0.1 0.538 76.7 60.3 -71.1 -6.4 6.2 7.7 14.2 51 29 H W T 3 S+ 0 0 2 101,-0.2 18,-1.9 103,-0.1 104,-0.1 0.485 76.9 119.6 -96.8 -5.6 9.7 6.8 15.5 52 30 H Q E < -J 68 0C 3 -3,-1.8 49,-0.9 16,-0.2 2,-0.3 -0.368 45.2-169.5 -61.6 125.9 9.3 3.1 14.7 53 31 H V E -JK 67 100C 0 14,-2.2 14,-0.9 47,-0.2 2,-0.5 -0.938 16.1-140.3-121.2 151.4 11.8 1.9 12.1 54 32 H M E -JK 66 99C 0 45,-2.5 45,-2.4 -2,-0.3 2,-0.6 -0.935 10.0-147.5-114.3 120.0 12.1 -1.4 10.1 55 33 H L E -JK 65 98C 0 10,-2.9 9,-3.0 -2,-0.5 10,-1.0 -0.780 27.0-161.9 -85.0 122.9 15.5 -2.9 9.6 56 34 H F E -JK 63 97C 0 41,-4.3 41,-2.7 -2,-0.6 2,-0.4 -0.887 17.5-132.5-124.2 129.1 15.2 -4.5 6.3 57 35 H R E > -JK 62 96C 76 5,-5.4 5,-1.0 -2,-0.6 39,-0.2 -0.468 12.2-150.8 -70.7 128.5 17.3 -7.2 4.6 58 36 H K T 5S+ 0 0 54 37,-1.8 -1,-0.1 -2,-0.4 38,-0.1 0.997 75.7 34.4 -62.0 -62.7 18.3 -6.4 1.0 59 36AH S T 5S+ 0 0 96 36,-0.4 -1,-0.2 1,-0.3 2,-0.2 -0.916 122.8 30.0-152.1 119.7 18.6 -9.9 -0.4 60 37 H P T 5S- 0 0 76 0, 0.0 2,-0.7 0, 0.0 -1,-0.3 0.482 107.7-125.2 -62.0 147.8 16.9 -12.0 0.4 61 38 H Q T 5 + 0 0 62 -2,-0.2 238,-0.3 238,-0.1 2,-0.3 -0.588 55.0 144.1 -71.0 111.4 14.4 -9.2 1.0 62 39 H E E < -J 57 0C 84 -5,-1.0 -5,-5.4 -2,-0.7 2,-0.5 -0.999 57.1-100.6-156.1 155.4 13.4 -9.7 4.6 63 40 H L E +J 56 0C 23 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.585 37.7 173.4 -68.6 119.5 12.4 -8.1 8.0 64 41 H L E - 0 0 27 -9,-3.0 2,-0.3 -2,-0.5 171,-0.2 0.874 50.8 -45.0 -95.5 -49.4 15.4 -8.3 10.2 65 42 H b E -J 55 0C 5 -10,-1.0 -10,-2.9 171,-0.1 -1,-0.4 -0.981 55.1 -86.8-168.9 172.1 14.5 -6.3 13.3 66 43 H G E +J 54 0C 3 171,-2.8 12,-0.4 -2,-0.3 2,-0.3 -0.306 41.5 169.3 -86.4 177.4 12.9 -3.3 14.8 67 44 H A E -J 53 0C 0 -14,-0.9 -14,-2.2 10,-0.1 2,-0.3 -0.943 22.8-119.2-173.8 173.9 14.7 0.1 15.4 68 45 H S E -JL 52 76C 0 8,-2.6 8,-3.0 -2,-0.3 2,-0.6 -0.995 11.5-129.3-139.6 146.2 14.0 3.7 16.4 69 46 H L E + L 0 75C 0 -18,-1.9 86,-2.4 -2,-0.3 6,-0.2 -0.767 29.7 165.0 -93.2 118.2 14.5 7.2 14.9 70 47 H I - 0 0 1 4,-2.3 2,-0.2 -2,-0.6 5,-0.1 0.531 67.8 -2.5-112.1 -6.5 16.2 9.6 17.4 71 48 H S S S- 0 0 0 3,-1.0 3,-0.4 220,-0.1 -1,-0.3 -0.953 88.7 -81.1-164.3 177.0 17.2 12.5 15.0 72 49 H D S S+ 0 0 54 -2,-0.2 74,-2.5 1,-0.2 72,-0.1 0.714 129.0 22.7 -63.3 -17.0 17.0 13.2 11.2 73 50 H R S S+ 0 0 47 72,-0.2 69,-3.0 1,-0.1 2,-0.4 0.355 108.4 82.9-130.8 2.2 20.0 11.2 10.5 74 51 H W E - M 0 141C 0 -3,-0.4 -4,-2.3 67,-0.2 -3,-1.0 -0.961 46.1-171.6-125.1 132.4 20.4 8.6 13.4 75 52 H V E -LM 69 140C 0 65,-2.6 65,-2.4 -2,-0.4 2,-0.4 -0.894 10.5-151.2-114.9 140.9 18.8 5.3 14.2 76 53 H L E +LM 68 139C 1 -8,-3.0 -8,-2.6 -2,-0.4 2,-0.2 -0.922 29.0 141.7-114.4 137.7 19.0 3.2 17.4 77 54 H T E - M 0 138C 0 61,-2.3 61,-2.4 -2,-0.4 2,-0.4 -0.822 51.2 -70.7-155.9-177.2 18.8 -0.7 17.6 78 55 H A > - 0 0 0 -12,-0.4 3,-1.8 59,-0.3 4,-0.4 -0.777 33.6-134.2 -89.6 134.0 20.2 -3.8 19.3 79 56 H A G >> S+ 0 0 0 -2,-0.4 4,-2.1 1,-0.3 3,-1.9 0.863 103.0 64.7 -55.0 -36.5 23.7 -4.8 18.5 80 57 H H G 34 S+ 0 0 2 1,-0.3 -1,-0.3 2,-0.2 157,-0.0 0.665 87.1 70.7 -66.1 -12.5 22.7 -8.4 18.1 81 58 H b G <4 S+ 0 0 1 -3,-1.8 -1,-0.3 1,-0.2 -2,-0.2 0.718 115.5 25.7 -72.8 -23.5 20.5 -7.5 15.1 82 59 H L T <4 S+ 0 0 2 -3,-1.9 9,-1.8 -4,-0.4 2,-0.4 0.663 127.3 37.4-110.9 -23.9 23.7 -6.9 13.3 83 60 H L E < +P 90 0D 35 -4,-2.1 -1,-0.3 7,-0.2 7,-0.2 -0.946 48.4 137.2-148.2 118.9 26.3 -9.1 15.0 84 60AH Y E > > -P 89 0D 19 5,-3.2 3,-2.8 -2,-0.4 5,-2.1 -0.492 21.2-173.7-159.1 75.0 26.1 -12.5 16.5 85 60BH P G > 5S+ 0 0 49 0, 0.0 3,-2.6 0, 0.0 5,-0.1 0.837 81.1 69.5 -43.9 -38.9 29.1 -14.8 15.7 86 60CH P G 3 5S+ 0 0 62 0, 0.0 44,-0.0 0, 0.0 0, 0.0 0.784 111.5 31.9 -56.5 -25.9 27.5 -17.8 17.3 87 60DH W G < 5S- 0 0 150 -3,-2.8 3,-0.1 2,-0.1 0, 0.0 0.088 120.2-106.0-110.9 13.2 24.9 -17.8 14.4 88 60EH D T < 5 + 0 0 155 -3,-2.6 2,-0.7 1,-0.2 -5,-0.0 0.906 65.6 160.3 62.6 38.3 27.3 -16.5 12.0 89 60FH K E < +P 84 0D 45 -5,-2.1 -5,-3.2 1,-0.0 -1,-0.2 -0.869 6.5 141.2 -99.9 113.1 25.6 -13.1 12.0 90 60GH N E -P 83 0D 118 -2,-0.7 -7,-0.2 -7,-0.2 2,-0.1 -0.460 23.2-178.6-149.2 77.2 27.7 -10.2 10.7 91 60HH F - 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