==== 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-JAN-02 1KTT . COMPND 2 MOLECULE: THROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR H.NAR . 289 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12946.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 177 61.2 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 26.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 1.4 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 . 22 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 33 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 26 9.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 2.1 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 0 1 0 2 1 0 0 0 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 1CA E 0 0 122 0, 0.0 3,-0.4 0, 0.0 147,-0.1 0.000 360.0 360.0 360.0 131.6 15.5 17.0 19.1 2 1BA A + 0 0 85 1,-0.2 145,-0.0 145,-0.0 0, 0.0 0.831 360.0 40.1 -68.4 -32.1 13.3 20.0 20.0 3 1AA D S > S+ 0 0 60 143,-0.1 3,-1.4 2,-0.0 -1,-0.2 0.456 88.0 134.0 -95.5 -4.1 10.2 18.3 18.5 4 1 A a T 3 + 0 0 12 -3,-0.4 142,-0.2 1,-0.2 3,-0.1 -0.014 65.3 17.4 -51.0 147.7 11.0 14.8 19.7 5 2 A G T 3 S+ 0 0 0 140,-1.9 236,-1.4 235,-0.2 2,-0.7 0.459 92.4 112.1 71.9 1.3 8.3 12.7 21.2 6 3 A L < - 0 0 40 -3,-1.4 -1,-0.1 139,-0.3 234,-0.1 -0.909 60.9-142.8-111.5 107.1 5.3 14.8 20.0 7 4 A R > > - 0 0 0 -2,-0.7 5,-2.6 1,-0.1 3,-1.7 -0.485 7.0-140.0 -73.5 128.0 3.3 12.8 17.4 8 5 A P T 3 5S+ 0 0 15 0, 0.0 -1,-0.1 0, 0.0 133,-0.1 0.890 103.7 41.6 -50.6 -45.1 1.9 14.7 14.4 9 6 A L T 3 5S+ 0 0 33 132,-0.5 30,-0.1 29,-0.3 -2,-0.1 0.376 130.8 18.5 -88.7 5.9 -1.4 12.8 14.6 10 7 A F T X >S+ 0 0 14 -3,-1.7 5,-2.9 28,-0.1 3,-1.2 0.399 128.2 25.4-134.3 -84.4 -1.8 12.8 18.3 11 8 A E G > 5S+ 0 0 30 1,-0.2 3,-1.4 3,-0.2 -5,-0.1 0.899 119.1 58.8 -56.9 -42.2 0.0 15.2 20.7 12 9 A K G 3 - 0 0 2 -2,-0.3 3,-0.5 22,-0.1 4,-0.4 -0.353 36.0 -94.9 -80.6 167.4 -4.5 7.2 21.1 18 14AA K T 3 S+ 0 0 176 1,-0.2 -1,-0.1 2,-0.1 4,-0.0 0.640 114.3 24.5 -57.5 -22.5 -6.7 4.3 22.4 19 14BA T T >> S+ 0 0 43 2,-0.1 3,-1.4 1,-0.1 4,-0.7 0.456 85.1 99.1-128.0 3.1 -4.3 2.9 25.1 20 14CA E H <> S+ 0 0 19 -3,-0.5 4,-1.9 1,-0.3 3,-0.5 0.770 79.3 65.0 -62.3 -25.2 -1.9 5.7 26.3 21 14DA R H 3> S+ 0 0 134 -4,-0.4 4,-2.8 1,-0.2 -1,-0.3 0.827 92.3 63.1 -66.0 -28.2 -4.1 6.3 29.3 22 14EA E H <> S+ 0 0 46 -3,-1.4 4,-0.7 1,-0.2 -1,-0.2 0.876 105.3 47.5 -61.0 -36.1 -3.2 2.8 30.5 23 14FA L H >X S+ 0 0 0 -4,-0.7 3,-0.8 -3,-0.5 4,-0.6 0.944 111.1 48.5 -68.6 -51.5 0.4 4.0 30.6 24 14GA L H >< S+ 0 0 89 -4,-1.9 3,-1.4 1,-0.3 -2,-0.2 0.903 108.3 54.8 -56.5 -44.5 -0.5 7.2 32.5 25 14HA E H 3< S+ 0 0 149 -4,-2.8 -1,-0.3 1,-0.3 -2,-0.2 0.743 102.7 57.8 -63.9 -22.7 -2.6 5.3 35.1 26 14IA S H << 0 0 27 -3,-0.8 -1,-0.3 -4,-0.7 -2,-0.2 0.642 360.0 360.0 -81.4 -15.7 0.4 3.0 35.8 27 14JA Y << 0 0 54 -3,-1.4 -1,-0.1 -4,-0.6 134,-0.1 -0.640 360.0 360.0 -87.0 360.0 2.5 6.1 36.8 28 !* 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 29 16 B I 0 0 0 0, 0.0 2,-0.5 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 130.6 4.5 -8.9 19.3 30 17 B V B +A 221 0A 14 191,-3.4 191,-1.7 1,-0.2 143,-0.1 -0.896 360.0 1.2-105.4 126.5 2.4 -11.5 21.1 31 18 B E S S+ 0 0 119 -2,-0.5 -1,-0.2 141,-0.4 188,-0.2 0.799 102.2 118.6 71.3 29.8 -1.0 -10.6 22.5 32 19 B G - 0 0 28 -3,-0.4 2,-0.3 153,-0.1 153,-0.2 -0.067 55.0-124.8-102.8-152.0 -0.9 -7.1 21.2 33 20 B S E -B 184 0B 63 151,-1.6 151,-2.3 -2,-0.1 2,-0.0 -0.952 36.5 -68.5-152.4 167.7 -3.1 -5.3 18.8 34 21 B D E -B 183 0B 106 -2,-0.3 149,-0.2 149,-0.2 2,-0.1 -0.344 53.4-119.6 -61.1 140.1 -2.9 -3.3 15.5 35 22 B A - 0 0 6 147,-2.8 2,-0.2 59,-0.1 -1,-0.1 -0.437 26.0-114.1 -76.2 154.4 -1.2 0.0 15.9 36 23 B E > - 0 0 43 1,-0.1 3,-2.1 -2,-0.1 4,-0.3 -0.587 47.5 -83.2 -84.2 156.8 -3.3 3.1 15.0 37 24 B I T 3 S+ 0 0 107 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.405 116.8 5.5 -62.4 128.2 -2.0 5.1 12.0 38 25 B G T 3 S+ 0 0 11 -2,-0.1 -29,-0.3 55,-0.1 -1,-0.3 0.575 92.3 127.1 75.0 8.1 0.8 7.4 13.1 39 26 B M S < S+ 0 0 6 -3,-2.1 -2,-0.1 1,-0.3 -32,-0.1 0.803 83.3 25.0 -66.7 -28.6 0.7 5.9 16.6 40 27 B S S > S+ 0 0 13 -4,-0.3 3,-2.4 1,-0.1 -1,-0.3 -0.522 70.3 169.5-136.3 66.1 4.4 5.2 16.4 41 28 B P T 3 S+ 0 0 1 0, 0.0 103,-1.9 0, 0.0 51,-0.2 0.602 77.3 57.0 -56.1 -12.3 5.9 7.7 14.0 42 29 B W T 3 S+ 0 0 1 101,-0.2 18,-2.2 103,-0.1 2,-0.2 0.435 74.9 122.3-100.1 -0.2 9.4 6.8 15.0 43 30 B Q E < -J 59 0C 2 -3,-2.4 49,-1.0 16,-0.2 50,-0.4 -0.432 42.8-167.6 -66.2 131.9 9.2 3.0 14.2 44 31 B V E -JK 58 91C 0 14,-2.1 14,-1.0 -2,-0.2 2,-0.5 -0.960 12.5-142.9-124.5 139.3 11.8 2.0 11.8 45 32 B M E -JK 57 90C 0 45,-3.2 45,-2.8 -2,-0.4 2,-0.7 -0.906 8.5-144.9-105.5 127.3 12.0 -1.3 9.9 46 33 B L E -JK 56 89C 0 10,-2.9 9,-3.6 -2,-0.5 10,-1.3 -0.817 26.4-167.1 -89.0 115.8 15.3 -2.9 9.3 47 34 B F E -JK 54 88C 0 41,-2.9 41,-1.5 -2,-0.7 2,-0.5 -0.911 16.6-140.3-115.0 131.6 15.0 -4.5 5.9 48 35 B R E > -JK 53 87C 83 5,-3.2 5,-1.4 -2,-0.5 39,-0.2 -0.746 7.6-153.8 -87.8 129.5 17.3 -7.1 4.3 49 36 B K T 5S+ 0 0 33 37,-1.7 3,-0.4 -2,-0.5 -1,-0.1 0.949 75.9 58.4 -67.4 -51.9 17.9 -6.5 0.6 50 36AB S T 5S+ 0 0 97 1,-0.4 -1,-0.2 36,-0.3 2,-0.1 -0.920 123.9 13.5-131.9 108.0 18.8 -10.1 -0.5 51 37 B P T 5S- 0 0 83 0, 0.0 -1,-0.4 0, 0.0 2,-0.4 0.557 104.1-123.0 -82.5 151.2 16.6 -11.8 0.2 52 38 B Q T 5 + 0 0 59 -3,-0.4 232,-0.3 -2,-0.1 2,-0.3 -0.406 58.5 135.6 -59.0 113.1 14.1 -9.1 0.9 53 39 B E E < -J 48 0C 67 -5,-1.4 -5,-3.2 -2,-0.4 2,-0.3 -0.992 62.8 -86.2-159.7 158.6 13.0 -9.7 4.5 54 40 B L E +J 47 0C 31 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.540 41.2 175.4 -67.8 126.2 12.2 -8.2 7.8 55 41 B L E - 0 0 19 -9,-3.6 2,-0.3 1,-0.4 -8,-0.2 0.808 53.0 -45.4-101.9 -41.1 15.5 -8.0 9.7 56 42 B b E -J 46 0C 3 -10,-1.3 -10,-2.9 168,-0.1 -1,-0.4 -0.977 52.9 -92.4-175.5 176.2 14.6 -6.2 12.9 57 43 B G E +J 45 0C 2 170,-3.6 12,-0.4 -2,-0.3 2,-0.3 -0.531 43.8 161.7 -99.3 170.9 12.8 -3.3 14.5 58 44 B A E -J 44 0C 0 -14,-1.0 -14,-2.1 -2,-0.2 2,-0.3 -0.948 26.7-114.9-171.7-178.1 14.5 0.1 15.2 59 45 B S E -JL 43 67C 0 8,-2.7 8,-3.0 -2,-0.3 2,-0.5 -0.991 12.8-128.3-142.1 149.0 13.8 3.7 16.0 60 46 B L E + L 0 66C 0 -18,-2.2 86,-2.2 -2,-0.3 6,-0.2 -0.815 28.9 166.8 -94.0 125.0 14.2 7.2 14.5 61 47 B I - 0 0 14 4,-2.5 2,-0.3 -2,-0.5 5,-0.1 0.432 68.6 -7.1-117.4 -4.1 15.9 9.6 16.9 62 48 B S S S- 0 0 26 3,-0.9 -1,-0.3 85,-0.1 3,-0.1 -0.931 89.4 -78.3-171.6 178.3 16.8 12.4 14.5 63 49 B D S S+ 0 0 66 -2,-0.3 74,-2.1 1,-0.2 3,-0.1 0.600 128.9 23.6 -71.1 -6.9 16.7 13.1 10.7 64 50 B R S S+ 0 0 15 72,-0.2 69,-2.7 1,-0.1 2,-0.5 0.456 107.5 78.2-135.4 -1.1 19.8 11.0 10.2 65 51 B W E - M 0 132C 4 67,-0.2 -4,-2.5 -3,-0.1 -3,-0.9 -0.951 48.5-171.9-120.8 129.8 20.2 8.6 13.1 66 52 B V E -LM 60 131C 0 65,-2.3 65,-2.0 -2,-0.5 2,-0.4 -0.956 13.6-147.9-116.9 131.8 18.4 5.3 13.7 67 53 B L E +LM 59 130C 0 -8,-3.0 -8,-2.7 -2,-0.4 2,-0.3 -0.804 30.6 142.9-101.3 140.4 18.7 3.4 17.0 68 54 B T E - M 0 129C 0 61,-2.2 61,-2.4 -2,-0.4 2,-0.3 -0.928 50.8 -67.5-159.1-179.6 18.5 -0.4 17.2 69 55 B A > - 0 0 0 -12,-0.4 3,-1.3 -2,-0.3 4,-0.4 -0.606 34.5-134.1 -82.0 139.3 19.9 -3.5 19.0 70 56 B A G >> S+ 0 0 0 -2,-0.3 4,-3.0 1,-0.3 3,-1.8 0.890 104.9 59.9 -58.2 -39.8 23.6 -4.4 18.3 71 57 B H G 34 S+ 0 0 12 1,-0.3 -1,-0.3 2,-0.2 177,-0.0 0.692 89.2 71.7 -64.8 -17.9 22.6 -8.1 17.8 72 58 B b G <4 S+ 0 0 0 -3,-1.3 -1,-0.3 1,-0.1 -2,-0.2 0.771 116.8 22.1 -66.3 -24.9 20.4 -7.1 14.9 73 59 B L T <4 S+ 0 0 1 -3,-1.8 9,-1.6 -4,-0.4 2,-0.5 0.770 132.2 35.1-107.7 -43.7 23.6 -6.4 13.0 74 60 B L E < +P 81 0D 34 -4,-3.0 -1,-0.3 7,-0.2 7,-0.2 -0.955 59.4 129.8-125.3 120.6 26.2 -8.5 14.9 75 60AB Y E > > -P 80 0D 44 5,-3.3 3,-1.6 -2,-0.5 5,-1.2 -0.451 26.1-171.5-166.8 83.7 25.7 -11.9 16.4 76 60BB P G > 5S+ 0 0 47 0, 0.0 3,-3.1 0, 0.0 5,-0.1 0.828 81.2 70.1 -46.3 -45.2 28.2 -14.7 15.6 77 60CB P G 3 5S+ 0 0 68 0, 0.0 44,-0.0 0, 0.0 -2,-0.0 0.859 110.7 33.8 -46.3 -38.2 26.2 -17.4 17.3 78 60DB W G < 5S- 0 0 173 -3,-1.6 0, 0.0 2,-0.1 0, 0.0 0.111 120.1-107.1-105.0 21.5 23.6 -17.1 14.5 79 60EB D T < 5 + 0 0 155 -3,-3.1 2,-0.5 1,-0.2 -5,-0.0 0.937 68.9 150.2 54.5 52.5 26.1 -16.3 11.8 80 60FB K E < +P 75 0D 42 -5,-1.2 -5,-3.3 1,-0.1 -1,-0.2 -0.961 9.2 136.1-123.4 121.0 25.1 -12.6 11.6 81 60GB N E -P 74 0D 118 -2,-0.5 -7,-0.2 -7,-0.2 -8,-0.1 -0.328 28.7-175.4-159.1 66.3 27.4 -9.8 10.7 82 60HB F - 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