==== 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 1KTS . 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) . 12659.0 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 . 78 27.0 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 . 36 12.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 24 8.3 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 2 0 1 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 3 1 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 0 134 0, 0.0 147,-0.1 0, 0.0 61,-0.0 0.000 360.0 360.0 360.0 156.1 15.5 17.3 19.1 2 1BA A + 0 0 84 1,-0.1 145,-0.0 145,-0.0 0, 0.0 0.394 360.0 41.1-101.9 3.8 13.1 20.0 20.2 3 1AA D S > S+ 0 0 64 143,-0.1 3,-1.3 237,-0.0 -1,-0.1 0.244 86.6 129.2-128.6 5.7 10.2 18.3 18.5 4 1 A a T 3 + 0 0 9 1,-0.2 142,-0.2 142,-0.1 3,-0.1 -0.283 69.4 18.1 -67.7 146.2 11.0 14.8 19.5 5 2 A G T 3 S+ 0 0 0 140,-2.5 2,-0.7 1,-0.2 236,-0.5 0.496 93.3 112.2 75.6 0.5 8.3 12.6 21.1 6 3 A L < - 0 0 38 -3,-1.3 -1,-0.2 139,-0.3 234,-0.1 -0.936 61.3-145.6-109.7 106.4 5.5 14.8 19.9 7 4 A R > > - 0 0 0 -2,-0.7 5,-2.1 1,-0.1 3,-1.1 -0.599 8.5-139.4 -78.6 132.0 3.5 12.9 17.3 8 5 A P T 3 5S+ 0 0 15 0, 0.0 5,-0.2 0, 0.0 -1,-0.1 0.926 101.4 43.9 -53.0 -50.8 1.9 14.6 14.4 9 6 A L T 3 5S+ 0 0 33 132,-0.6 30,-0.1 29,-0.3 132,-0.0 0.546 130.4 16.3 -76.4 -6.8 -1.4 12.7 14.5 10 7 A F T X >S+ 0 0 15 -3,-1.1 5,-3.4 28,-0.2 3,-1.3 0.529 128.4 27.1-125.4 -81.8 -1.9 12.8 18.2 11 8 A E G > 5S+ 0 0 29 1,-0.3 3,-2.9 3,-0.3 -5,-0.1 0.933 115.7 60.5 -53.4 -53.5 -0.0 15.2 20.5 12 9 A K G 3 > - 0 0 3 -2,-0.4 3,-0.6 22,-0.1 4,-0.5 -0.275 31.7 -94.7 -75.9 164.7 -4.5 7.2 21.2 18 14AA K T 34 S+ 0 0 176 1,-0.2 -1,-0.1 2,-0.1 4,-0.1 0.717 115.7 22.7 -48.0 -35.3 -6.5 4.2 22.3 19 14BA T T >> S+ 0 0 38 2,-0.1 3,-1.1 1,-0.1 4,-0.5 0.485 88.7 97.2-120.6 1.3 -4.2 2.8 24.9 20 14CA E H X> S+ 0 0 8 -3,-0.6 4,-1.8 1,-0.2 3,-1.5 0.839 78.8 64.4 -60.1 -32.9 -1.9 5.6 26.1 21 14DA R H 3X S+ 0 0 140 -4,-0.5 4,-2.0 1,-0.3 -1,-0.2 0.830 94.1 62.2 -60.4 -28.0 -4.0 6.3 29.2 22 14EA E H <4 S+ 0 0 47 -3,-1.1 -1,-0.3 2,-0.2 -2,-0.2 0.766 105.6 47.2 -66.1 -28.6 -3.2 2.8 30.4 23 14FA L H X< S+ 0 0 0 -3,-1.5 3,-1.9 -4,-0.5 140,-0.5 0.958 112.9 44.9 -76.0 -55.4 0.5 3.9 30.6 24 14GA L H >< S+ 0 0 46 -4,-1.8 3,-1.1 1,-0.3 -2,-0.2 0.791 107.4 60.9 -63.5 -25.1 -0.0 7.2 32.3 25 14HA E T 3< S+ 0 0 146 -4,-2.0 -1,-0.3 -5,-0.3 -2,-0.2 0.622 99.4 57.8 -77.1 -12.5 -2.4 5.4 34.8 26 14IA S T < 0 0 30 -3,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.406 360.0 360.0 -96.1 -0.2 0.4 3.2 35.9 27 14JA Y < 0 0 59 -3,-1.1 -1,-0.2 -4,-0.2 -3,-0.1 -0.446 360.0 360.0 -95.6 360.0 2.7 6.1 36.9 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 1 0, 0.0 2,-0.5 0, 0.0 3,-0.5 0.000 360.0 360.0 360.0 127.9 4.2 -9.0 19.2 30 17 B V B +A 221 0A 14 191,-2.9 191,-2.0 1,-0.2 143,-0.1 -0.881 360.0 0.1 -96.9 124.8 2.5 -11.7 21.2 31 18 B E S S+ 0 0 124 -2,-0.5 -1,-0.2 141,-0.5 188,-0.2 0.784 104.5 128.1 67.9 30.4 -0.8 -10.6 22.7 32 19 B G - 0 0 28 -3,-0.5 2,-0.3 153,-0.1 153,-0.2 -0.044 50.9-121.6 -95.5-156.1 -0.5 -7.2 21.3 33 20 B S E -B 184 0B 55 151,-1.6 151,-2.3 -3,-0.1 2,-0.3 -0.951 32.9 -78.7-149.1 162.1 -2.9 -5.1 19.2 34 21 B D E -B 183 0B 101 -2,-0.3 149,-0.2 149,-0.2 148,-0.1 -0.495 50.6-121.4 -68.2 123.0 -3.1 -3.4 15.8 35 22 B A - 0 0 7 147,-3.2 2,-0.3 -2,-0.3 -1,-0.1 -0.248 19.0-124.9 -65.2 148.3 -1.3 -0.1 15.8 36 23 B E > - 0 0 34 1,-0.1 3,-2.0 2,-0.0 4,-0.3 -0.656 45.2 -83.4 -88.0 153.1 -3.3 3.1 14.8 37 24 B I T 3 S+ 0 0 97 1,-0.3 -1,-0.1 -2,-0.3 57,-0.1 -0.270 114.5 6.0 -60.1 140.9 -1.8 5.1 12.0 38 25 B G T 3 S+ 0 0 11 54,-0.1 -1,-0.3 2,-0.1 -29,-0.3 0.591 91.3 125.1 62.3 12.9 0.9 7.4 13.1 39 26 B M S < S+ 0 0 5 -3,-2.0 -2,-0.1 1,-0.3 -1,-0.1 0.738 86.1 22.1 -71.7 -24.6 0.8 5.9 16.6 40 27 B S S > S+ 0 0 13 -4,-0.3 3,-2.0 102,-0.1 -1,-0.3 -0.524 71.2 166.9-143.4 69.8 4.5 5.2 16.5 41 28 B P T 3 S+ 0 0 1 0, 0.0 103,-2.3 0, 0.0 99,-0.1 0.499 75.2 60.7 -66.5 -6.5 6.0 7.5 13.9 42 29 B W T 3 S+ 0 0 3 101,-0.2 18,-2.2 103,-0.1 2,-0.2 0.418 76.0 122.8 -99.1 0.2 9.5 6.7 15.0 43 30 B Q E < -J 59 0C 2 -3,-2.0 49,-0.9 16,-0.2 2,-0.3 -0.433 41.5-171.3 -67.6 131.2 9.1 3.0 14.2 44 31 B V E -JK 58 91C 0 14,-2.4 14,-1.1 -2,-0.2 2,-0.5 -0.876 15.2-144.7-123.2 151.0 11.7 1.7 11.8 45 32 B M E -JK 57 90C 0 45,-1.3 45,-2.5 -2,-0.3 2,-0.6 -0.989 10.9-143.4-119.5 122.8 12.0 -1.6 10.0 46 33 B L E -JK 56 89C 0 10,-2.8 9,-3.0 -2,-0.5 10,-0.8 -0.816 28.5-166.4 -84.9 120.6 15.4 -3.1 9.4 47 34 B F E -JK 54 88C 0 41,-2.9 41,-2.6 -2,-0.6 2,-0.4 -0.952 17.5-135.5-121.8 129.2 15.1 -4.7 6.0 48 35 B R E > -JK 53 87C 81 5,-3.5 5,-1.1 -2,-0.5 39,-0.2 -0.624 9.1-147.7 -79.5 131.1 17.4 -7.2 4.3 49 36 B K T 5S+ 0 0 28 37,-1.8 3,-0.3 -2,-0.4 -1,-0.1 0.933 80.1 48.1 -64.5 -46.9 18.0 -6.5 0.6 50 36AB S T 5S+ 0 0 102 1,-0.4 -1,-0.3 36,-0.3 2,-0.1 -0.923 121.0 20.9-151.8 118.2 18.4 -10.1 -0.4 51 37 B P T 5S- 0 0 78 0, 0.0 2,-0.6 0, 0.0 -1,-0.4 0.583 104.5-124.5 -71.3 147.1 16.5 -12.1 0.4 52 38 B Q T 5 + 0 0 60 -3,-0.3 232,-0.3 -2,-0.1 2,-0.3 -0.515 59.4 134.9 -61.5 109.1 14.0 -9.2 0.9 53 39 B E E < -J 48 0C 68 -5,-1.1 -5,-3.5 -2,-0.6 2,-0.2 -0.995 60.1 -91.9-158.7 157.7 13.0 -9.8 4.6 54 40 B L E +J 47 0C 22 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.477 34.3 174.1 -70.8 137.4 12.5 -8.2 8.0 55 41 B L E - 0 0 20 -9,-3.0 170,-0.3 1,-0.5 2,-0.3 0.750 57.5 -44.9-109.3 -49.1 15.5 -8.3 10.2 56 42 B b E -J 46 0C 0 -10,-0.8 -10,-2.8 170,-0.1 -1,-0.5 -0.912 55.5 -91.1-165.6-176.0 14.4 -6.3 13.3 57 43 B G E +J 45 0C 3 170,-2.6 12,-0.3 -2,-0.3 2,-0.3 -0.431 42.1 172.7 -99.4 179.3 12.7 -3.2 14.4 58 44 B A E -J 44 0C 0 -14,-1.1 -14,-2.4 -2,-0.2 2,-0.3 -0.940 22.2-115.0-172.5 177.5 14.6 0.1 15.1 59 45 B S E -JL 43 67C 0 8,-2.5 8,-2.6 -2,-0.3 2,-0.7 -0.978 11.9-126.6-138.6 148.5 13.8 3.7 15.9 60 46 B L E + L 0 66C 0 -18,-2.2 86,-2.3 -2,-0.3 6,-0.2 -0.823 33.4 162.6 -90.3 115.1 14.1 7.1 14.4 61 47 B I E S- 0 0 15 4,-2.3 2,-0.3 -2,-0.7 -1,-0.2 0.690 70.3 -5.3-104.8 -26.0 16.0 9.4 16.8 62 48 B S E > S- L 0 65C 24 3,-1.4 3,-0.5 85,-0.1 -1,-0.3 -0.881 87.9 -85.8-151.4-180.0 17.0 12.2 14.4 63 49 B D T 3 S+ 0 0 53 -2,-0.3 74,-2.3 1,-0.2 72,-0.1 0.516 128.2 30.0 -76.9 -0.5 16.7 12.7 10.6 64 50 B R T 3 S+ 0 0 26 72,-0.2 69,-2.3 1,-0.1 2,-0.4 0.337 109.2 76.3-132.7 -0.4 20.0 10.8 10.0 65 51 B W E < -LM 62 132C 1 -3,-0.5 -4,-2.3 67,-0.2 -3,-1.4 -0.975 47.3-176.8-127.0 131.7 20.1 8.3 13.0 66 52 B V E -LM 60 131C 0 65,-2.2 65,-2.2 -2,-0.4 2,-0.4 -0.964 16.9-148.4-122.1 131.9 18.2 5.1 13.6 67 53 B L E +LM 59 130C 0 -8,-2.6 -8,-2.5 -2,-0.4 2,-0.2 -0.872 29.6 147.2-104.2 140.2 18.8 3.2 16.9 68 54 B T E - M 0 129C 0 61,-2.1 61,-1.8 -2,-0.4 2,-0.3 -0.843 50.3 -72.4-154.7-177.4 18.5 -0.6 17.1 69 55 B A > - 0 0 0 -12,-0.3 3,-1.5 -2,-0.2 4,-0.4 -0.677 34.8-130.2 -87.7 146.5 20.0 -3.6 19.0 70 56 B A G >> S+ 0 0 0 -2,-0.3 4,-3.0 1,-0.3 3,-1.6 0.860 105.1 68.0 -63.9 -32.0 23.6 -4.6 18.2 71 57 B H G 34 S+ 0 0 7 1,-0.3 -1,-0.3 2,-0.2 9,-0.1 0.539 88.5 66.6 -63.5 -12.2 22.5 -8.2 17.8 72 58 B b G <4 S+ 0 0 0 -3,-1.5 -1,-0.3 2,-0.1 -2,-0.2 0.771 115.7 26.9 -78.0 -27.4 20.6 -7.1 14.6 73 59 B L T <4 S+ 0 0 1 -3,-1.6 9,-1.8 -4,-0.4 2,-0.4 0.783 133.6 26.3-102.4 -35.6 23.9 -6.4 13.0 74 60 B L E < +P 81 0D 35 -4,-3.0 -1,-0.2 7,-0.2 7,-0.2 -0.929 57.2 131.5-142.8 117.1 26.2 -8.8 14.8 75 60AB Y E > > -P 80 0D 44 5,-2.7 5,-2.2 -2,-0.4 3,-0.9 -0.576 28.0-166.9-159.9 85.0 25.6 -12.0 16.6 76 60BB P G > 5S+ 0 0 49 0, 0.0 3,-1.4 0, 0.0 5,-0.1 0.755 83.4 64.2 -46.3 -37.3 28.1 -14.8 15.6 77 60CB P G 3 5S+ 0 0 70 0, 0.0 44,-0.0 0, 0.0 -2,-0.0 0.959 111.2 36.4 -57.1 -47.2 26.0 -17.6 17.2 78 60DB W G < 5S- 0 0 167 -3,-0.9 0, 0.0 2,-0.1 0, 0.0 0.263 120.3-113.3 -86.0 9.9 23.2 -17.1 14.7 79 60EB D T < 5 + 0 0 146 -3,-1.4 2,-0.5 1,-0.2 -1,-0.0 0.799 64.5 152.9 62.5 35.9 25.8 -16.3 12.1 80 60FB K E < +P 75 0D 38 -5,-2.2 -5,-2.7 1,-0.1 -1,-0.2 -0.824 6.7 139.5-101.8 125.4 24.7 -12.6 11.9 81 60GB N E -P 74 0D 118 -2,-0.5 -7,-0.2 -7,-0.2 -8,-0.1 -0.251 27.5-176.4-161.4 67.0 27.3 -10.0 10.8 82 60HB F - 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