==== 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 21-DEC-99 1DOJ . COMPND 2 MOLECULE: ALPHA-THROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR R.RECACHA,M.J.COSTANZO,B.E.MARYANOFF,M.CARSON,L.DELUCAS, . 305 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12988.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 187 61.3 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 24.9 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 . 22 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 32 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.6 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 1 0 1 1 0 1 0 0 0 0 1 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 1HA T 0 0 87 0, 0.0 289,-0.2 0, 0.0 288,-0.2 0.000 360.0 360.0 360.0 -20.6 35.6 21.0 11.7 2 1GA F - 0 0 5 1,-0.2 2,-0.2 287,-0.1 70,-0.1 0.394 360.0 -86.9-144.8 -16.0 31.8 20.9 12.1 3 1FA G > - 0 0 7 291,-0.2 3,-1.2 66,-0.1 -1,-0.2 -0.506 66.6 -28.7 124.2 166.6 31.3 20.6 15.8 4 1EA S T 3 S+ 0 0 72 1,-0.2 66,-2.9 -2,-0.2 67,-0.2 -0.301 122.2 41.7 -54.8 125.1 31.0 18.1 18.7 5 1DA G T 3 S+ 0 0 16 64,-0.2 -1,-0.2 65,-0.1 64,-0.0 0.422 78.1 109.7 114.1 3.9 29.7 14.9 17.2 6 1CA E S X S+ 0 0 78 -3,-1.2 3,-1.6 2,-0.2 -2,-0.1 0.883 71.0 60.0 -76.5 -40.1 31.8 14.8 14.0 7 1BA A T 3 S+ 0 0 89 1,-0.3 -1,-0.2 147,-0.0 -3,-0.1 0.883 115.8 33.8 -55.5 -41.7 34.0 11.9 15.1 8 1AA D T > S+ 0 0 63 145,-0.0 3,-1.1 2,-0.0 -1,-0.3 0.203 94.1 139.4-100.1 15.6 31.0 9.6 15.4 9 1 A a T < + 0 0 10 -3,-1.6 144,-0.2 1,-0.2 -3,-0.1 -0.114 58.7 22.1 -60.0 154.5 29.1 11.2 12.6 10 2 A G T 3 S+ 0 0 0 142,-2.3 244,-1.6 243,-0.2 2,-0.6 0.488 91.1 113.4 69.6 4.1 27.1 9.2 10.1 11 3 A L < - 0 0 29 -3,-1.1 -1,-0.2 141,-0.3 242,-0.1 -0.937 58.9-143.9-112.4 115.0 26.7 6.2 12.3 12 4 A R > > - 0 0 0 -2,-0.6 5,-2.5 1,-0.1 3,-1.5 -0.629 7.0-144.6 -83.5 128.9 23.1 5.5 13.4 13 5 A P T 3 5S+ 0 0 17 0, 0.0 -1,-0.1 0, 0.0 135,-0.1 0.868 102.9 46.6 -54.3 -41.3 22.4 4.1 16.9 14 6 A L T 3 5S+ 0 0 28 134,-0.5 32,-0.1 31,-0.3 134,-0.1 0.456 130.6 14.7 -84.3 -1.2 19.5 2.0 15.6 15 7 A F T X >S+ 0 0 13 -3,-1.5 5,-3.0 30,-0.1 3,-1.7 0.408 128.1 28.1-132.9 -87.0 21.5 0.6 12.7 16 8 A E G > 5S+ 0 0 28 1,-0.3 3,-1.4 3,-0.2 -5,-0.1 0.888 121.1 54.2 -51.6 -43.5 25.2 0.8 12.1 17 9 A K G 3 - 0 0 0 -2,-0.4 3,-0.6 1,-0.1 4,-0.4 -0.295 35.6 -94.5 -72.8 167.2 17.9 -0.5 7.1 23 14AA K T 3 S+ 0 0 170 1,-0.2 -1,-0.1 2,-0.1 -2,-0.0 0.681 113.8 20.1 -57.4 -25.4 15.5 -1.7 4.4 24 14BA T T >> S+ 0 0 40 2,-0.1 3,-0.9 1,-0.1 4,-0.7 0.387 87.4 101.7-130.4 8.6 16.9 0.0 1.4 25 14CA E H X> S+ 0 0 9 -3,-0.6 4,-1.8 1,-0.3 3,-0.8 0.828 76.9 63.9 -64.4 -30.8 20.5 1.0 2.0 26 14DA R H 3> S+ 0 0 149 -4,-0.4 4,-2.7 1,-0.3 -1,-0.3 0.832 93.6 64.0 -62.2 -28.6 21.9 -1.9 0.0 27 14EA E H <> S+ 0 0 39 -3,-0.9 4,-1.4 2,-0.2 -1,-0.3 0.887 103.9 47.7 -60.2 -37.9 20.2 -0.3 -3.0 28 14FA L H - 0 0 42 1,-0.1 3,-2.1 -2,-0.1 4,-0.4 -0.540 46.0 -83.7 -81.9 156.3 12.2 3.5 9.5 44 24 A I T 3 S+ 0 0 85 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.430 116.9 4.5 -62.1 129.0 12.5 4.6 13.1 45 25 A G T 3 S+ 0 0 12 -2,-0.1 -31,-0.3 2,-0.1 -1,-0.3 0.620 92.1 127.2 71.8 13.5 16.0 6.1 13.6 46 26 A M S < S+ 0 0 5 -3,-2.1 -2,-0.1 1,-0.3 -24,-0.1 0.805 84.0 22.6 -70.9 -31.4 16.7 5.7 9.9 47 27 A S > + 0 0 12 -4,-0.4 3,-2.1 1,-0.1 -1,-0.3 -0.611 69.9 167.8-135.9 72.0 17.7 9.4 9.5 48 28 A P T 3 S+ 0 0 2 0, 0.0 103,-1.8 0, 0.0 51,-0.2 0.609 77.9 59.4 -64.0 -11.3 18.7 10.6 13.0 49 29 A W T 3 S+ 0 0 1 101,-0.2 18,-2.2 103,-0.1 104,-0.1 0.491 77.5 122.1 -93.3 -6.9 20.2 13.7 11.5 50 30 A Q E < -J 66 0C 1 -3,-2.1 49,-0.9 16,-0.2 50,-0.4 -0.356 42.9-171.6 -59.7 130.2 16.8 14.7 10.0 51 31 A V E -JK 65 98C 0 14,-2.5 14,-1.5 47,-0.2 2,-0.5 -0.972 16.7-146.7-128.7 141.2 15.7 18.1 11.2 52 32 A M E -JK 64 97C 0 45,-2.6 45,-2.7 -2,-0.4 2,-0.6 -0.939 13.4-142.1-108.2 123.2 12.4 19.8 10.8 53 33 A L E -JK 63 96C 0 10,-3.0 9,-3.1 -2,-0.5 10,-1.2 -0.763 27.6-165.9 -82.6 122.3 12.5 23.6 10.5 54 34 A F E -JK 61 95C 0 41,-3.1 41,-1.8 -2,-0.6 2,-0.3 -0.949 19.1-129.0-120.7 132.0 9.5 24.8 12.4 55 35 A R E > -JK 60 94C 48 5,-3.2 5,-0.8 -2,-0.4 39,-0.2 -0.597 12.6-148.0 -76.5 130.1 7.8 28.2 12.4 56 36 A K T 5S+ 0 0 24 37,-3.1 3,-0.3 -2,-0.3 -1,-0.1 0.931 79.7 42.7 -63.5 -48.2 7.3 29.5 15.9 57 36AA S T 5S+ 0 0 90 1,-0.5 -1,-0.3 36,-0.4 2,-0.1 -0.872 121.8 22.5-156.6 118.4 4.1 31.5 15.1 58 37 A P T 5S- 0 0 87 0, 0.0 2,-0.7 0, 0.0 -1,-0.5 0.527 103.0-124.6 -71.4 151.6 2.0 30.4 13.4 59 38 A Q T 5 + 0 0 61 -3,-0.3 2,-0.3 -2,-0.1 238,-0.2 -0.521 56.2 133.9 -68.6 109.5 3.2 26.9 14.2 60 39 A E E < -J 55 0C 83 -5,-0.8 -5,-3.2 -2,-0.7 2,-0.4 -0.989 61.3 -93.1-155.2 158.6 4.0 25.2 10.8 61 40 A L E +J 54 0C 34 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.619 38.8 174.2 -75.5 127.7 6.5 23.1 9.0 62 41 A L E - 0 0 15 -9,-3.1 2,-0.3 1,-0.4 -8,-0.2 0.808 54.3 -40.1-102.9 -40.4 8.9 25.4 7.1 63 42 A b E -J 53 0C 5 -10,-1.2 -10,-3.0 176,-0.1 -1,-0.4 -0.967 55.8 -93.2-171.9 178.1 11.5 23.1 5.6 64 43 A G E +J 52 0C 2 176,-3.8 12,-0.4 -2,-0.3 2,-0.3 -0.531 41.6 167.3-100.5 172.7 13.7 20.1 6.2 65 44 A A E -J 51 0C 0 -14,-1.5 -14,-2.5 -2,-0.2 2,-0.3 -0.941 23.9-120.7-168.5-178.8 17.3 20.3 7.5 66 45 A S E -JL 50 74C 0 8,-2.6 8,-3.2 -2,-0.3 2,-0.5 -0.996 15.3-123.6-143.8 148.6 20.0 18.1 8.9 67 46 A L E + L 0 73C 0 -18,-2.2 86,-2.6 -2,-0.3 6,-0.2 -0.794 27.9 170.0 -91.3 123.0 22.1 17.9 12.1 68 47 A I - 0 0 2 4,-2.4 2,-0.3 -2,-0.5 5,-0.2 0.457 69.7 -5.5-110.7 -4.8 25.8 18.1 11.4 69 48 A S S S- 0 0 0 3,-1.1 -1,-0.3 -20,-0.1 -64,-0.2 -0.947 87.6 -81.2-170.8 175.9 27.0 18.4 15.0 70 49 A D S S+ 0 0 28 -66,-2.9 74,-2.5 -2,-0.3 -65,-0.1 0.547 129.7 23.2 -70.3 -3.9 25.5 18.8 18.5 71 50 A R S S+ 0 0 53 72,-0.2 69,-3.1 -67,-0.2 2,-0.4 0.444 109.7 77.2-138.2 -6.3 25.1 22.5 17.9 72 51 A W E - M 0 139C 0 67,-0.2 -4,-2.4 -70,-0.1 -3,-1.1 -0.934 49.4-171.2-120.1 133.9 24.9 23.0 14.1 73 52 A V E -LM 67 138C 0 65,-2.7 65,-2.6 -2,-0.4 2,-0.4 -0.962 11.3-149.8-121.4 135.4 22.1 22.4 11.6 74 53 A L E +LM 66 137C 0 -8,-3.2 -8,-2.6 -2,-0.4 2,-0.3 -0.830 28.8 144.5-105.7 141.5 22.4 22.6 7.9 75 54 A T E - M 0 136C 0 61,-2.3 61,-2.3 -2,-0.4 2,-0.3 -0.881 51.2 -67.0-156.2-174.7 19.6 23.6 5.5 76 55 A A >> - 0 0 0 -12,-0.4 3,-1.5 -2,-0.3 4,-0.5 -0.680 34.1-134.9 -87.4 140.5 18.9 25.4 2.3 77 56 A A H >> S+ 0 0 0 -2,-0.3 4,-2.6 1,-0.3 3,-1.7 0.905 106.0 59.9 -58.7 -41.2 19.5 29.2 2.2 78 57 A H H 34 S+ 0 0 11 1,-0.3 -1,-0.3 2,-0.2 162,-0.0 0.593 92.0 68.8 -64.9 -10.7 16.1 29.6 0.4 79 58 A b H <4 S+ 0 0 1 -3,-1.5 -1,-0.3 1,-0.1 -2,-0.2 0.755 115.6 24.5 -77.5 -25.7 14.4 28.0 3.4 80 59 A L H << S+ 0 0 0 -3,-1.7 9,-2.9 -4,-0.5 2,-0.4 0.682 133.1 33.6-108.0 -29.6 15.3 31.1 5.5 81 60 A L E < +P 88 0D 38 -4,-2.6 -1,-0.3 7,-0.2 7,-0.2 -0.912 57.2 139.7-138.5 110.3 15.6 33.7 2.8 82 60AA Y E > > -P 87 0D 15 5,-2.8 5,-2.2 -2,-0.4 3,-1.7 -0.653 21.5-173.9-148.4 84.3 13.6 33.9 -0.4 83 60BA P G > 5S+ 0 0 44 0, 0.0 3,-2.8 0, 0.0 -1,-0.1 0.817 79.2 69.0 -48.2 -41.2 12.6 37.5 -1.3 84 60CA P G 3 5S+ 0 0 61 0, 0.0 44,-0.0 0, 0.0 -2,-0.0 0.830 112.2 33.1 -52.3 -31.1 10.4 36.4 -4.3 85 60DA W G < 5S- 0 0 157 -3,-1.7 3,-0.1 2,-0.1 -3,-0.0 0.068 119.9-109.4-110.4 21.4 8.0 34.9 -1.8 86 60EA D T < 5 + 0 0 152 -3,-2.8 2,-0.5 1,-0.2 -5,-0.0 0.864 66.6 153.7 54.1 41.3 8.8 37.6 0.8 87 60FA K E < +P 82 0D 59 -5,-2.2 -5,-2.8 -9,-0.0 -1,-0.2 -0.895 5.5 141.0-105.8 125.4 10.6 35.0 3.0 88 60GA N E -P 81 0D 123 -2,-0.5 -7,-0.2 -7,-0.2 2,-0.1 -0.527 26.8-170.6-163.1 84.4 13.3 36.3 5.4 89 60HA F - 0 0 23 -9,-2.9 2,-0.3 -2,-0.1 -9,-0.1 -0.407 10.3-149.4 -82.0 156.7 13.4 34.6 8.8 90 60IA T >> - 0 0 53 -2,-0.1 3,-2.3 28,-0.0 4,-0.7 -0.870 36.9-102.5-119.2 154.1 15.4 35.6 11.8 91 61 A E T 34 S+ 0 0 25 -2,-0.3 25,-0.7 1,-0.3 3,-0.3 0.727 120.3 62.5 -49.6 -22.3 16.7 33.1 14.4 92 62 A N T 34 S+ 0 0 101 1,-0.2 -1,-0.3 23,-0.1 -3,-0.0 0.724 96.3 55.0 -78.7 -22.9 13.9 34.2 16.6 93 63 A D T <4 S+ 0 0 45 -3,-2.3 -37,-3.1 -37,-0.1 -36,-0.4 0.637 104.4 65.2 -84.9 -14.4 11.0 33.1 14.3 94 64 A L E < -K 55 0C 0 -4,-0.7 22,-0.6 -3,-0.3 2,-0.3 -0.659 50.5-173.3-115.6 167.6 12.2 29.5 14.1 95 65 A L E -KN 54 115C 0 -41,-1.8 -41,-3.1 -2,-0.2 2,-0.4 -0.939 21.2-133.6-144.4 157.5 12.7 26.3 16.0 96 66 A V E -KN 53 114C 0 18,-2.6 18,-3.0 -2,-0.3 2,-0.6 -0.977 11.0-156.3-120.4 133.8 14.3 23.1 14.9 97 67 A R E -KN 52 113C 0 -45,-2.7 -45,-2.6 -2,-0.4 2,-0.3 -0.951 16.9-173.6-112.0 116.5 12.7 19.8 15.7 98 68 A I E +KN 51 112C 0 14,-3.1 14,-2.6 -2,-0.6 -47,-0.2 -0.805 60.0 28.6-111.2 151.5 15.1 16.9 15.9 99 69 A G S S+ 0 0 8 -49,-0.9 -1,-0.2 50,-0.3 2,-0.2 0.688 83.8 151.9 76.5 20.1 14.5 13.2 16.2 100 70 A K + 0 0 9 -50,-0.4 -1,-0.2 -3,-0.3 -55,-0.1 -0.498 24.2 159.5 -87.1 153.2 11.1 13.4 14.6 101 71 A H + 0 0 42 1,-0.3 94,-2.7 -2,-0.2 -1,-0.2 0.478 64.9 67.8-130.7 -57.5 9.3 10.7 12.7 102 72 A S B S-Q 194 0E 1 92,-0.3 -1,-0.3 1,-0.1 92,-0.3 -0.457 72.9-146.3 -68.6 139.7 5.6 11.8 12.8 103 73 A R S S+ 0 0 30 90,-3.0 -1,-0.1 -2,-0.1 91,-0.1 0.952 90.5 20.1 -72.9 -49.4 5.1 14.9 10.8 104 74 A T S S+ 0 0 29 89,-0.5 194,-1.8 193,-0.1 -1,-0.1 0.790 100.0 92.8 -94.1 -32.9 2.4 16.5 13.0 105 75 A R S S- 0 0 133 88,-0.3 2,-1.1 192,-0.2 -4,-0.1 -0.310 74.6-124.9 -67.4 145.7 2.5 14.8 16.4 106 76 A Y - 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