==== 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 16-JAN-03 1NO9 . COMPND 2 MOLECULE: ALPHA THROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR G.DE SIMONE,V.MENCHISE,S.OMAGGIO,C.PEDONE,A.SCOZZAFAVA,C.T.S . 300 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14111.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 178 59.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 76 25.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 1.3 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 . 1 0.3 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 . 19 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 33 11.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 30 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.7 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 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 0 PARALLEL BRIDGES PER LADDER . 4 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 . 1 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 34 0, 0.0 70,-0.1 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 14.3 20.0 13.6 18.4 2 1GL F - 0 0 46 68,-0.2 2,-1.0 3,-0.2 281,-0.1 0.277 360.0 -67.5 161.9 36.3 21.4 12.6 21.8 3 1FL G S S+ 0 0 22 67,-0.2 154,-0.2 2,-0.2 156,-0.1 -0.548 136.8 55.5 99.4 -67.8 19.0 13.7 24.5 4 1EL S S S+ 0 0 108 -2,-1.0 2,-0.4 152,-0.1 3,-0.1 -0.055 93.8 103.8 -88.5 32.8 19.4 17.5 24.1 5 1DL G + 0 0 11 1,-0.2 4,-0.2 152,-0.1 152,-0.2 -0.903 65.2 22.0-120.3 148.0 18.5 17.1 20.4 6 1CL E > - 0 0 61 -2,-0.4 3,-2.0 1,-0.1 -1,-0.2 0.959 59.8-147.7 64.8 92.1 15.4 17.8 18.4 7 1BL A T 3 S+ 0 0 94 1,-0.3 -1,-0.1 -3,-0.1 -2,-0.0 0.689 99.1 51.8 -60.9 -15.8 13.3 20.4 20.4 8 1AL D T > S+ 0 0 65 147,-0.1 3,-1.2 2,-0.0 -1,-0.3 0.366 79.8 135.4-104.1 3.9 10.3 18.7 18.9 9 1 L a T < + 0 0 10 -3,-2.0 146,-0.2 1,-0.2 147,-0.1 -0.089 65.7 17.6 -57.4 148.9 11.0 15.0 19.8 10 2 L G T 3 S+ 0 0 0 144,-2.9 241,-1.5 240,-0.2 2,-0.6 0.528 90.4 113.2 72.0 6.6 8.4 12.8 21.3 11 3 L L < - 0 0 34 -3,-1.2 -1,-0.2 143,-0.3 239,-0.1 -0.949 61.2-141.8-113.4 109.7 5.4 14.9 20.2 12 4 L R > > - 0 0 0 -2,-0.6 5,-2.2 1,-0.1 3,-1.4 -0.542 6.1-139.9 -75.9 130.4 3.4 13.0 17.6 13 5 L P T 3 5S+ 0 0 13 0, 0.0 -1,-0.1 0, 0.0 137,-0.1 0.876 103.5 44.1 -54.1 -39.1 1.9 15.0 14.7 14 6 L L T 3 5S+ 0 0 30 136,-0.5 34,-0.1 33,-0.3 136,-0.0 0.497 129.7 17.5 -89.2 -2.5 -1.4 13.0 14.8 15 7 L F T X>>S+ 0 0 14 -3,-1.4 5,-1.9 32,-0.1 3,-1.8 0.408 126.7 28.1-128.9 -89.1 -1.8 13.0 18.5 16 8 L E G >45S+ 0 0 30 1,-0.3 3,-0.8 3,-0.2 -5,-0.1 0.849 120.2 53.9 -49.1 -43.1 0.0 15.4 20.9 17 9 L K G 34 - 0 0 6 -2,-0.3 3,-0.6 1,-0.1 4,-0.4 -0.358 37.8 -93.2 -82.1 168.4 -4.4 7.3 21.3 23 14AL K T 3 S+ 0 0 176 1,-0.2 -1,-0.1 2,-0.1 -2,-0.0 0.671 115.1 20.3 -55.9 -23.7 -6.6 4.3 22.4 24 14BL T T >> S+ 0 0 40 2,-0.1 3,-1.1 1,-0.1 4,-0.7 0.407 85.3 102.2-132.3 7.6 -4.4 3.0 25.2 25 14CL E H <> S+ 0 0 1 -3,-0.6 4,-2.0 1,-0.3 3,-0.5 0.796 76.7 67.5 -65.0 -24.5 -2.0 5.7 26.5 26 14DL R H 3> S+ 0 0 170 -4,-0.4 4,-2.8 1,-0.2 -1,-0.3 0.839 92.2 61.6 -60.6 -33.5 -4.2 6.4 29.5 27 14EL E H <> S+ 0 0 51 -3,-1.1 4,-0.8 2,-0.2 -1,-0.2 0.898 105.6 46.8 -59.9 -39.4 -3.2 2.9 30.7 28 14FL L H >X S+ 0 0 0 -4,-0.7 3,-1.4 -3,-0.5 4,-0.7 0.977 113.1 46.9 -65.6 -55.8 0.4 4.1 30.9 29 14GL L H >< S+ 0 0 37 -4,-2.0 3,-1.0 1,-0.3 -2,-0.2 0.854 108.0 56.4 -55.8 -37.5 -0.4 7.4 32.6 30 14HL E H 3< S+ 0 0 122 -4,-2.8 -1,-0.3 1,-0.2 -2,-0.2 0.744 102.6 57.5 -69.9 -18.5 -2.6 5.6 35.2 31 14IL S H << S+ 0 0 18 -3,-1.4 2,-1.9 -4,-0.8 -1,-0.2 0.663 82.6 86.4 -85.4 -14.5 0.3 3.4 36.1 32 14JL Y - 0 0 41 1,-0.1 3,-1.9 -2,-0.1 4,-0.3 -0.548 46.1 -83.9 -83.3 158.2 -3.4 3.3 15.2 46 24 H I T 3 S+ 0 0 86 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.412 116.1 8.3 -62.6 134.9 -2.0 5.2 12.2 47 25 H G T 3 S+ 0 0 12 55,-0.1 -33,-0.3 2,-0.1 -1,-0.3 0.565 90.5 127.7 70.2 9.6 0.8 7.5 13.3 48 26 H M S < S+ 0 0 5 -3,-1.9 -2,-0.1 1,-0.3 -36,-0.1 0.790 82.6 20.9 -67.5 -32.2 0.9 6.0 16.8 49 27 H S S > S+ 0 0 10 -4,-0.3 3,-2.1 102,-0.1 -1,-0.3 -0.612 70.1 169.9-136.2 73.8 4.7 5.3 16.8 50 28 H P T 3 S+ 0 0 2 0, 0.0 103,-1.4 0, 0.0 51,-0.2 0.582 75.8 60.7 -66.0 -8.3 6.1 7.6 14.2 51 29 H W T 3 S+ 0 0 2 101,-0.2 18,-2.4 103,-0.1 2,-0.2 0.409 76.5 120.5 -94.4 -1.6 9.7 6.8 15.3 52 30 H Q E < -J 68 0C 4 -3,-2.1 49,-0.9 16,-0.2 2,-0.4 -0.440 44.2-169.3 -68.1 134.8 9.2 3.1 14.6 53 31 H V E -JK 67 100C 0 14,-2.3 14,-1.2 -2,-0.2 2,-0.5 -0.954 15.8-142.3-127.2 143.8 11.7 1.8 12.0 54 32 H M E -JK 66 99C 0 45,-2.5 45,-2.2 -2,-0.4 2,-0.7 -0.926 10.5-145.4-106.5 129.7 11.9 -1.5 10.1 55 33 H L E -JK 65 98C 0 10,-2.9 9,-3.0 -2,-0.5 10,-1.1 -0.880 27.5-167.5 -92.8 115.4 15.4 -3.0 9.5 56 34 H F E -JK 63 97C 0 41,-2.9 41,-2.2 -2,-0.7 2,-0.4 -0.924 17.8-136.7-118.2 127.0 15.0 -4.6 6.1 57 35 H R E > -JK 62 96C 71 5,-2.7 5,-0.7 -2,-0.5 39,-0.2 -0.650 10.3-146.1 -80.4 129.7 17.3 -7.1 4.5 58 36 H K T 5S+ 0 0 43 37,-2.0 3,-0.2 -2,-0.4 -1,-0.1 0.908 78.6 45.9 -61.7 -47.3 18.0 -6.4 0.7 59 36AH S T 5S+ 0 0 96 1,-0.5 -1,-0.2 36,-0.4 2,-0.2 -0.877 122.3 19.3-157.4 119.0 18.3 -10.0 -0.4 60 37 H P T 5S- 0 0 80 0, 0.0 2,-0.9 0, 0.0 -1,-0.5 0.606 102.8-127.6 -68.0 156.7 16.5 -12.1 0.4 61 38 H Q T 5 + 0 0 42 -3,-0.2 233,-0.3 -2,-0.2 2,-0.3 -0.650 52.9 140.1 -78.4 106.9 14.0 -9.3 1.3 62 39 H E E < -J 57 0C 77 -2,-0.9 -5,-2.7 -5,-0.7 2,-0.4 -0.975 58.8 -95.2-146.3 159.8 12.9 -10.0 4.8 63 40 H L E +J 56 0C 35 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.612 39.1 175.1 -74.1 127.3 12.1 -8.3 8.1 64 41 H L E - 0 0 21 -9,-3.0 2,-0.3 1,-0.4 171,-0.2 0.854 53.0 -43.7-100.1 -49.8 15.3 -8.3 10.2 65 42 H b E -J 55 0C 6 -10,-1.1 -10,-2.9 171,-0.1 -1,-0.4 -0.965 54.1 -95.3-169.0 173.3 14.4 -6.3 13.4 66 43 H G E +J 54 0C 0 171,-2.8 12,-0.4 -2,-0.3 2,-0.3 -0.459 39.7 169.3 -95.1 177.1 12.8 -3.1 14.6 67 44 H A E -J 53 0C 0 -14,-1.2 -14,-2.3 -2,-0.2 2,-0.3 -0.928 23.1-117.2-170.9 179.1 14.6 0.1 15.4 68 45 H S E -JL 52 76C 0 8,-2.3 8,-2.8 -2,-0.3 2,-0.6 -0.994 11.9-125.5-143.0 148.7 13.8 3.7 16.2 69 46 H L E + L 0 75C 0 -18,-2.4 86,-2.0 -2,-0.3 6,-0.2 -0.766 28.6 167.9 -91.8 118.5 14.3 7.2 14.7 70 47 H I - 0 0 4 4,-2.1 2,-0.3 -2,-0.6 -68,-0.2 0.441 68.9 -7.8-109.6 -3.9 16.0 9.5 17.2 71 48 H S S S- 0 0 1 3,-0.9 3,-0.3 -70,-0.1 -1,-0.2 -0.943 90.7 -74.6-169.8-177.3 16.9 12.4 14.8 72 49 H D S S+ 0 0 42 -2,-0.3 74,-2.8 1,-0.2 72,-0.1 0.669 128.8 19.6 -69.9 -12.4 16.7 13.1 11.0 73 50 H R S S+ 0 0 70 72,-0.2 69,-2.7 1,-0.1 2,-0.4 0.358 108.1 81.4-137.0 6.5 19.8 11.0 10.3 74 51 H W E - M 0 141C 2 -3,-0.3 -4,-2.1 67,-0.2 -3,-0.9 -0.963 47.3-172.3-123.3 136.1 20.3 8.6 13.3 75 52 H V E -LM 69 140C 0 65,-2.3 65,-2.1 -2,-0.4 2,-0.4 -0.969 11.5-149.6-124.8 137.3 18.5 5.2 14.0 76 53 H L E +LM 68 139C 0 -8,-2.8 -8,-2.3 -2,-0.4 2,-0.3 -0.861 29.6 143.7-108.6 139.6 18.9 3.2 17.2 77 54 H T E - M 0 138C 0 61,-2.3 61,-2.1 -2,-0.4 2,-0.4 -0.868 51.3 -69.8-155.5-174.0 18.6 -0.6 17.4 78 55 H A > - 0 0 0 -12,-0.4 3,-1.7 -2,-0.3 4,-0.4 -0.760 32.1-136.8 -92.3 135.2 20.1 -3.6 19.1 79 56 H A G >> S+ 0 0 0 -2,-0.4 4,-2.9 1,-0.3 3,-2.0 0.869 102.7 63.6 -55.5 -37.4 23.6 -4.7 18.3 80 57 H H G 34 S+ 0 0 24 1,-0.3 -1,-0.3 2,-0.2 157,-0.0 0.657 89.1 67.4 -67.5 -12.6 22.6 -8.3 18.1 81 58 H b G <4 S+ 0 0 1 -3,-1.7 -1,-0.3 1,-0.1 -2,-0.2 0.695 117.9 24.8 -73.4 -21.7 20.3 -7.5 15.1 82 59 H L T <4 S+ 0 0 2 -3,-2.0 9,-2.3 -4,-0.4 2,-0.5 0.770 127.8 35.5-109.4 -42.1 23.5 -6.8 13.2 83 60 H L E < +P 90 0D 40 -4,-2.9 -1,-0.3 7,-0.2 7,-0.2 -0.953 55.2 138.7-127.8 114.6 26.3 -8.8 14.8 84 60AH Y E > > -P 89 0D 49 5,-2.8 3,-2.0 -2,-0.5 5,-1.8 -0.559 22.8-172.6-154.0 83.0 26.0 -12.2 16.4 85 60BH P G > 5S+ 0 0 47 0, 0.0 3,-2.3 0, 0.0 -1,-0.1 0.782 79.2 70.5 -47.7 -37.5 28.9 -14.6 15.6 86 60CH P G 3 5S+ 0 0 68 0, 0.0 44,-0.0 0, 0.0 -2,-0.0 0.800 111.8 32.0 -55.9 -26.7 27.2 -17.7 17.2 87 60DH W G < 5S- 0 0 181 -3,-2.0 3,-0.1 2,-0.1 -3,-0.0 0.080 117.1-109.6-114.2 20.9 24.8 -17.7 14.3 88 60EH D T < 5 + 0 0 155 -3,-2.3 2,-0.6 1,-0.2 -5,-0.0 0.863 65.8 154.6 52.8 40.9 27.2 -16.3 11.7 89 60FH K E < +P 84 0D 45 -5,-1.8 -5,-2.8 2,-0.0 -1,-0.2 -0.887 3.7 143.5-102.1 123.3 25.3 -13.0 11.6 90 60GH N E -P 83 0D 113 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.487 22.8-174.3-160.2 81.0 27.4 -10.0 10.6 91 60HH F - 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