==== 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 06-MAR-97 1AE8 . COMPND 2 MOLECULE: ALPHA-THROMBIN (SMALL SUBUNIT); . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR G.DE SIMONE,G.BALLIANO,P.MILLA,C.GALLINA,C.GIORDANO,C.TARRIC . 299 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13218.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 186 62.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 1.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 81 27.1 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 . 3 1.0 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 . 22 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 35 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 29 9.7 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 1 0 2 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 PARALLEL BRIDGES PER LADDER . 6 4 0 4 3 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 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 6 0, 0.0 5,-0.2 0, 0.0 70,-0.1 0.000 360.0 360.0 360.0 -20.4 19.5 13.5 18.4 2 1GL F B > +A 5 0A 108 3,-4.3 3,-2.4 1,-0.3 155,-0.8 -0.442 360.0 28.8-155.3-135.3 20.6 13.5 21.9 3 1FL G B 3 S+b 157 0B 16 1,-0.3 -1,-0.3 -2,-0.1 156,-0.2 -0.188 131.3 4.1 -51.3 136.7 19.8 14.4 25.5 4 1EL S T 3 S- 0 0 38 153,-0.5 2,-0.8 154,-0.2 -1,-0.3 0.667 123.1-102.0 55.2 10.6 16.1 14.5 26.2 5 1DL G B < S-A 2 0A 0 -3,-2.4 -3,-4.3 151,-0.4 151,-0.2 -0.688 74.4 -16.5 84.8-106.3 16.3 13.3 22.7 6 1CL E - 0 0 44 -2,-0.8 65,-0.1 -5,-0.2 150,-0.0 0.346 66.2-103.0-103.7-129.2 15.4 16.0 20.1 7 1BL A S S+ 0 0 76 -6,-0.0 149,-0.0 149,-0.0 -1,-0.0 0.446 122.7 24.5-134.8 -47.7 13.8 19.4 20.2 8 1AL D S > S+ 0 0 69 147,-0.0 3,-1.3 3,-0.0 148,-0.1 0.221 103.7 143.0 -98.6 4.4 10.4 18.6 18.8 9 1 L a T 3 + 0 0 1 1,-0.2 146,-0.2 146,-0.1 3,-0.1 -0.044 57.1 14.4 -53.9 150.4 11.1 15.0 20.1 10 2 L G T 3 S+ 0 0 0 144,-2.2 241,-1.4 240,-0.2 2,-0.6 0.486 93.4 115.8 67.3 6.0 8.5 12.7 21.5 11 3 L L < - 0 0 33 -3,-1.3 -1,-0.1 143,-0.3 239,-0.1 -0.920 59.4-143.1-110.4 106.4 5.6 14.9 20.3 12 4 L R > > - 0 0 0 -2,-0.6 5,-2.2 1,-0.1 3,-1.3 -0.522 6.5-142.1 -75.2 131.5 3.4 13.0 17.8 13 5 L P T 3 5S+ 0 0 18 0, 0.0 -1,-0.1 0, 0.0 137,-0.1 0.881 102.3 40.5 -55.3 -40.6 1.9 14.9 14.8 14 6 L L T 3 5S+ 0 0 29 136,-0.5 34,-0.1 33,-0.3 -2,-0.1 0.498 130.8 21.0 -88.9 -6.0 -1.3 13.0 14.9 15 7 L F T X>>S+ 0 0 14 -3,-1.3 5,-2.5 32,-0.1 3,-1.7 0.480 126.5 25.1-125.6 -89.3 -1.7 12.9 18.6 16 8 L E G >45S+ 0 0 27 1,-0.3 3,-0.9 3,-0.2 -5,-0.1 0.864 119.8 57.5 -51.1 -43.3 0.1 15.4 21.1 17 9 L K G 34> S+ 0 0 28 2,-0.1 3,-0.9 1,-0.1 4,-0.8 0.373 86.1 101.4-128.4 7.2 -4.3 3.0 25.4 25 14CL E H >> S+ 0 0 4 -3,-0.5 4,-2.2 1,-0.2 3,-0.6 0.836 76.3 67.9 -60.5 -30.9 -2.0 5.8 26.6 26 14DL R H 3> S+ 0 0 146 -4,-0.4 4,-3.1 1,-0.2 -1,-0.2 0.888 92.2 62.6 -51.3 -41.8 -4.3 6.3 29.6 27 14EL E H <> S+ 0 0 31 -3,-0.9 4,-0.8 1,-0.2 -1,-0.2 0.896 106.0 43.4 -51.9 -45.8 -3.1 2.8 30.8 28 14FL L H XX S+ 0 0 0 -4,-0.8 3,-1.3 -3,-0.6 4,-1.1 0.957 113.0 50.5 -66.5 -54.0 0.5 4.1 31.0 29 14GL L H >< S+ 0 0 24 -4,-2.2 3,-0.8 1,-0.3 5,-0.4 0.909 107.4 54.1 -55.6 -39.9 -0.4 7.2 32.6 30 14HL E H 3< S+ 0 0 84 -4,-3.1 4,-0.5 4,-0.3 3,-0.3 0.706 105.0 54.7 -68.2 -20.7 -2.5 5.5 35.2 31 14IL S H << S+ 0 0 21 -3,-1.3 -1,-0.3 -4,-0.8 -2,-0.2 0.673 90.5 70.4 -82.9 -23.3 0.3 3.2 36.2 32 14JL Y S << S- 0 0 12 -4,-1.1 -1,-0.2 -3,-0.8 -2,-0.1 0.069 139.1 -89.0 -76.8 22.2 2.6 6.2 36.9 33 14KL I S S- 0 0 142 -3,-0.3 -2,-0.2 -5,-0.2 -3,-0.2 0.957 92.6 -33.1 61.8 54.1 0.1 6.3 39.6 34 14LL D S S- 0 0 112 -4,-0.5 -4,-0.3 -5,-0.4 -5,-0.1 0.802 82.8-106.4 66.1 122.3 -2.1 8.5 37.5 35 14ML G 0 0 18 -9,-0.2 210,-0.0 210,-0.0 212,-0.0 0.278 360.0 360.0 -63.1-174.9 -0.7 11.0 35.0 36 15 L R 0 0 230 209,-0.0 211,-0.1 0, 0.0 212,-0.0 0.605 360.0 360.0 -48.3 360.0 -0.4 14.8 34.7 37 !* 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 38 16 H I 0 0 0 0, 0.0 2,-0.5 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 127.3 4.4 -9.1 19.6 39 17 H V B -C 231 0C 10 192,-2.8 192,-1.5 1,-0.2 143,-0.1 -0.853 360.0 -1.5 -98.3 123.3 2.4 -11.7 21.6 40 18 H E S S+ 0 0 131 -2,-0.5 -1,-0.2 141,-0.4 189,-0.1 0.766 102.1 120.3 70.0 28.4 -1.0 -10.6 22.9 41 19 H G - 0 0 27 -3,-0.4 2,-0.3 154,-0.1 154,-0.2 -0.000 52.5-125.2 -98.2-150.5 -0.9 -7.1 21.6 42 20 H S E -D 194 0D 52 152,-1.3 152,-2.1 -3,-0.1 2,-0.1 -0.958 34.1 -70.4-155.4 165.1 -3.1 -5.3 19.2 43 21 H D E -D 193 0D 101 -2,-0.3 150,-0.2 150,-0.2 149,-0.1 -0.397 52.2-126.8 -59.8 134.0 -3.1 -3.4 16.0 44 22 H A - 0 0 8 148,-2.9 2,-0.2 -2,-0.1 -1,-0.1 -0.413 23.0-109.0 -77.4 162.0 -1.5 0.0 16.4 45 23 H E > - 0 0 57 1,-0.1 3,-1.8 -2,-0.1 4,-0.3 -0.566 46.4 -85.2 -85.0 154.1 -3.2 3.2 15.3 46 24 H I T 3 S+ 0 0 88 1,-0.2 -1,-0.1 -2,-0.2 57,-0.1 -0.381 115.3 7.8 -60.6 135.1 -2.0 5.0 12.3 47 25 H G T 3 S+ 0 0 13 104,-0.1 -33,-0.3 55,-0.1 -1,-0.2 0.666 89.9 128.0 69.9 16.5 0.9 7.4 13.3 48 26 H M S < S+ 0 0 5 -3,-1.8 -2,-0.1 1,-0.3 -36,-0.1 0.800 81.1 21.8 -74.2 -31.0 1.0 6.0 16.8 49 27 H S > + 0 0 13 -4,-0.3 3,-2.6 102,-0.1 -1,-0.3 -0.573 68.7 167.4-136.7 69.5 4.8 5.3 16.8 50 28 H P T 3 S+ 0 0 3 0, 0.0 103,-1.8 0, 0.0 51,-0.1 0.533 76.0 60.4 -68.4 -5.7 6.2 7.5 14.2 51 29 H W T 3 S+ 0 0 2 101,-0.2 18,-1.9 103,-0.1 104,-0.1 0.438 77.6 121.0 -95.3 -4.1 9.8 6.8 15.4 52 30 H Q E < -L 68 0E 3 -3,-2.6 49,-0.9 16,-0.2 2,-0.4 -0.402 45.2-168.5 -64.1 127.9 9.3 3.1 14.6 53 31 H V E -LM 67 100E 0 14,-2.2 14,-1.2 47,-0.1 2,-0.5 -0.947 14.5-141.8-121.0 143.1 11.8 1.8 12.1 54 32 H M E -LM 66 99E 0 45,-2.9 45,-2.7 -2,-0.4 2,-0.7 -0.919 9.6-146.4-105.8 128.1 12.0 -1.4 10.1 55 33 H L E -LM 65 98E 0 10,-2.4 9,-3.5 -2,-0.5 10,-0.9 -0.823 26.0-165.6 -94.1 115.9 15.4 -3.1 9.5 56 34 H F E -LM 63 97E 0 41,-3.6 41,-2.6 -2,-0.7 2,-0.4 -0.927 18.7-137.0-124.6 121.7 15.2 -4.7 6.2 57 35 H R E > -LM 62 96E 73 5,-3.1 5,-0.8 -2,-0.6 39,-0.2 -0.536 10.4-149.2 -71.2 129.9 17.3 -7.2 4.5 58 36 H K E 5S+L 61 0E 44 37,-1.9 3,-0.3 -2,-0.4 -1,-0.1 0.850 77.0 42.3 -66.6 -41.6 18.1 -6.5 0.9 59 36AH S T 5S+ 0 0 97 1,-0.7 -1,-0.2 36,-0.4 2,-0.2 -0.720 120.7 22.8-169.8 119.2 18.4 -10.1 -0.2 60 37 H P T 5S- 0 0 70 0, 0.0 2,-0.7 0, 0.0 -1,-0.7 0.580 105.4-123.5 -58.1 158.1 16.7 -12.2 0.5 61 38 H Q E 5 +L 58 0E 59 -3,-0.3 233,-0.3 -2,-0.2 2,-0.3 -0.685 55.6 136.4 -78.4 110.7 14.1 -9.6 1.3 62 39 H E E < -L 57 0E 69 -5,-0.8 -5,-3.1 -2,-0.7 2,-0.3 -0.991 60.1 -96.4-156.6 158.3 13.1 -10.0 4.9 63 40 H L E +L 56 0E 32 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.613 36.6 176.9 -72.9 126.5 12.4 -8.3 8.1 64 41 H L E - 0 0 26 -9,-3.5 2,-0.3 1,-0.4 171,-0.2 0.826 54.5 -43.6 -96.7 -49.8 15.5 -8.4 10.3 65 42 H b E -L 55 0E 6 -10,-0.9 -10,-2.4 171,-0.1 -1,-0.4 -0.951 56.1 -92.9-165.5 176.3 14.6 -6.4 13.4 66 43 H G E +L 54 0E 2 171,-3.0 12,-0.4 -2,-0.3 2,-0.3 -0.487 40.5 172.4 -96.7 175.4 12.9 -3.3 14.7 67 44 H A E -L 53 0E 0 -14,-1.2 -14,-2.2 -2,-0.2 2,-0.3 -0.916 22.4-115.1-166.1-178.6 14.7 0.0 15.4 68 45 H S E -LN 52 76E 0 8,-2.1 8,-2.8 -2,-0.3 2,-0.6 -0.998 13.0-128.9-142.8 142.9 14.0 3.7 16.3 69 46 H L E + N 0 75E 0 -18,-1.9 86,-2.0 -2,-0.3 6,-0.2 -0.763 28.6 168.4 -88.4 114.3 14.5 7.1 14.8 70 47 H I - 0 0 0 4,-2.5 2,-0.3 -2,-0.6 -68,-0.2 0.572 68.7 -10.9-105.5 -12.6 16.3 9.4 17.2 71 48 H S S S- 0 0 0 3,-1.1 3,-0.3 -70,-0.1 -1,-0.2 -0.935 87.4 -77.6-163.9-174.8 17.0 12.3 14.8 72 49 H D S S+ 0 0 56 -2,-0.3 74,-2.0 1,-0.2 72,-0.1 0.637 129.8 25.6 -72.4 -9.2 16.9 13.0 11.1 73 50 H R S S+ 0 0 39 72,-0.2 69,-3.0 1,-0.1 2,-0.4 0.411 108.5 78.2-129.9 -2.5 20.0 11.1 10.5 74 51 H W E - O 0 141E 0 -3,-0.3 -4,-2.5 67,-0.2 -3,-1.1 -0.964 47.2-169.0-126.5 133.6 20.4 8.5 13.3 75 52 H V E -NO 69 140E 0 65,-3.1 65,-2.7 -2,-0.4 2,-0.4 -0.888 10.8-151.0-117.2 137.4 18.8 5.2 14.0 76 53 H L E +NO 68 139E 0 -8,-2.8 -8,-2.1 -2,-0.4 2,-0.2 -0.913 29.5 143.8-108.5 133.3 19.0 3.2 17.3 77 54 H T E - O 0 138E 0 61,-2.8 61,-2.2 -2,-0.4 2,-0.4 -0.859 50.8 -73.1-152.2-177.0 18.9 -0.6 17.5 78 55 H A > - 0 0 0 -12,-0.4 3,-1.7 -2,-0.2 4,-0.4 -0.756 32.9-135.3 -87.5 134.6 20.2 -3.7 19.3 79 56 H A G >> S+ 0 0 0 -2,-0.4 4,-2.6 1,-0.3 3,-1.7 0.860 103.3 64.0 -54.6 -37.5 23.8 -4.8 18.5 80 57 H H G 34 S+ 0 0 19 1,-0.3 -1,-0.3 2,-0.2 178,-0.0 0.724 88.9 68.6 -65.0 -16.6 22.8 -8.4 18.2 81 58 H b G <4 S+ 0 0 1 -3,-1.7 -1,-0.3 1,-0.2 -2,-0.2 0.746 116.3 24.7 -68.6 -25.8 20.6 -7.5 15.2 82 59 H L T <4 S+ 0 0 1 -3,-1.7 9,-2.3 -4,-0.4 2,-0.4 0.748 128.8 35.1-106.8 -35.7 23.8 -6.9 13.3 83 60 H L E < +R 90 0F 39 -4,-2.6 -1,-0.3 7,-0.2 7,-0.2 -0.960 53.1 138.2-136.6 117.1 26.5 -9.0 15.0 84 60AH Y E > > -R 89 0F 51 5,-3.0 3,-2.5 -2,-0.4 5,-2.2 -0.579 21.5-175.0-156.9 77.7 26.0 -12.4 16.5 85 60BH P G > 5S+ 0 0 49 0, 0.0 3,-2.0 0, 0.0 5,-0.1 0.761 78.6 69.6 -50.9 -32.7 29.0 -14.7 15.7 86 60CH P G 3 5S+ 0 0 68 0, 0.0 44,-0.0 0, 0.0 0, 0.0 0.722 111.1 35.4 -61.4 -19.1 27.5 -17.8 17.4 87 60DH W G < 5S- 0 0 178 -3,-2.5 3,-0.1 2,-0.1 0, 0.0 0.089 118.6-108.7-117.0 13.9 24.9 -17.7 14.5 88 60EH D T < 5 + 0 0 151 -3,-2.0 2,-0.6 1,-0.2 0, 0.0 0.766 67.4 154.4 62.6 27.0 27.3 -16.6 11.9 89 60FH K E < +R 84 0F 43 -5,-2.2 -5,-3.0 1,-0.1 -1,-0.2 -0.774 5.6 144.1 -93.8 120.3 25.5 -13.2 11.9 90 60GH N E -R 83 0F 115 -2,-0.6 -7,-0.2 -7,-0.2 -8,-0.1 -0.373 25.5-171.5-153.2 70.3 27.6 -10.2 10.8 91 60HH F - 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