==== 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 20-FEB-04 1SFQ . COMPND 2 MOLECULE: THROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR A.O.PINEDA,C.J.CARRELL,L.A.BUSH,S.PRASAD,S.CACCIA,Z.W.CHEN, . 561 8 8 6 2 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23982.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 347 61.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 0.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 152 27.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 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 0.2 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 . 37 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 63 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 56 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 11 2.0 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 2 3 1 1 1 0 0 0 0 0 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 . 8 8 0 8 6 4 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 . 2 0 0 0 0 2 0 2 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 68 0, 0.0 3,-2.3 0, 0.0 149,-0.0 0.000 360.0 360.0 360.0 -12.6 23.5 41.8 79.4 2 1BA A T 3 - 0 0 89 1,-0.3 0, 0.0 332,-0.0 0, 0.0 -0.270 360.0 -28.2 53.1-124.6 22.2 45.0 77.8 3 1AA D T > S+ 0 0 76 145,-0.0 3,-1.4 2,-0.0 -1,-0.3 0.235 94.5 141.1-105.1 7.6 18.9 44.4 76.1 4 1 A a T < + 0 0 19 -3,-2.3 144,-0.2 1,-0.2 145,-0.1 -0.135 66.3 12.8 -57.2 148.9 19.4 40.7 75.3 5 2 A G T 3 S+ 0 0 0 142,-2.3 239,-1.4 238,-0.2 2,-0.6 0.525 91.9 114.6 67.1 8.3 16.5 38.3 75.7 6 3 A L < - 0 0 28 -3,-1.4 -1,-0.1 141,-0.3 237,-0.1 -0.949 61.4-139.6-113.5 109.6 13.7 40.9 76.0 7 4 A R > > - 0 0 0 -2,-0.6 5,-2.3 1,-0.1 3,-1.2 -0.500 5.4-139.3 -75.6 128.9 11.4 40.7 73.0 8 5 A P T 3 5S+ 0 0 15 0, 0.0 -1,-0.1 0, 0.0 135,-0.1 0.849 104.2 41.8 -51.7 -39.2 10.2 44.0 71.5 9 6 A L T 3 5S+ 0 0 29 134,-0.5 32,-0.1 31,-0.3 -2,-0.0 0.504 129.8 20.4 -92.2 -2.3 6.6 42.6 71.1 10 7 A F T X >S+ 0 0 15 -3,-1.2 5,-2.8 30,-0.1 3,-1.0 0.534 128.2 25.3-126.9 -82.3 6.4 40.8 74.4 11 8 A E G > 5S+ 0 0 14 1,-0.3 3,-2.1 3,-0.2 -5,-0.1 0.924 121.6 54.4 -55.4 -47.2 8.5 41.6 77.4 12 9 A K G 3 > S+ 0 0 43 2,-0.1 3,-1.1 1,-0.1 4,-0.8 0.415 86.0 99.8-126.3 6.7 2.6 29.4 76.3 20 14CA E H >> S+ 0 0 2 -3,-0.4 4,-2.0 1,-0.3 3,-0.5 0.816 78.6 66.7 -63.3 -25.6 5.4 30.9 78.3 21 14DA R H 3> S+ 0 0 120 -4,-0.4 4,-2.8 1,-0.3 -1,-0.3 0.866 93.2 60.4 -61.9 -34.2 3.4 30.4 81.5 22 14EA E H <> S+ 0 0 48 -3,-1.1 4,-1.2 1,-0.2 -1,-0.3 0.880 105.3 48.4 -58.9 -37.9 3.9 26.6 80.8 23 14FA L H < S+ 0 0 46 -4,-2.0 3,-1.3 1,-0.2 4,-0.4 0.927 110.9 51.5 -63.9 -42.1 7.5 29.1 84.3 25 14HA E H >X S+ 0 0 93 -4,-2.8 4,-1.7 1,-0.3 3,-1.7 0.824 98.0 68.2 -64.8 -25.9 5.1 26.6 85.9 26 14IA S H 3< S+ 0 0 5 -4,-1.2 -1,-0.3 1,-0.3 -2,-0.2 0.740 84.5 70.1 -65.5 -22.1 7.5 23.8 85.0 27 14JA Y T << S+ 0 0 6 -3,-1.3 358,-0.4 -4,-0.6 -1,-0.3 0.750 108.3 38.4 -66.6 -21.0 10.0 25.2 87.5 28 14KA I T <4 0 0 78 -3,-1.7 -2,-0.2 -4,-0.4 -1,-0.1 0.920 360.0 360.0 -88.2 -64.0 7.6 24.0 90.2 29 14LA D < 0 0 151 -4,-1.7 356,-0.1 134,-0.1 0, 0.0 0.108 360.0 360.0 -56.8 360.0 6.2 20.7 88.8 30 !* 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 31 16 B I 0 0 1 0, 0.0 2,-0.5 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 127.8 9.4 20.5 64.7 32 17 B V B -A 224 0A 10 192,-3.1 192,-1.6 1,-0.2 143,-0.1 -0.868 360.0 -2.9-104.4 129.5 7.0 17.6 65.4 33 18 B E S S+ 0 0 134 141,-0.5 -1,-0.2 -2,-0.5 189,-0.2 0.777 101.3 119.7 64.7 27.7 3.7 18.2 67.4 34 19 B G - 0 0 24 -3,-0.3 2,-0.3 154,-0.1 154,-0.2 -0.154 55.4-123.2 -99.7-158.6 4.5 21.8 68.0 35 20 B S E -B 187 0B 66 152,-2.2 152,-2.3 -2,-0.1 2,-0.1 -0.925 33.8 -70.3-144.2 170.9 2.3 24.7 66.8 36 21 B D E -B 186 0B 102 -2,-0.3 150,-0.2 150,-0.2 149,-0.1 -0.421 54.5-121.8 -63.2 133.9 2.6 27.9 64.7 37 22 B A - 0 0 5 148,-2.9 2,-0.2 59,-0.2 -1,-0.1 -0.377 23.1-111.4 -73.2 156.2 4.7 30.6 66.5 38 23 B E > - 0 0 49 1,-0.1 3,-1.9 -2,-0.1 4,-0.3 -0.610 49.0 -87.8 -82.0 150.8 3.1 33.9 67.3 39 24 B I T 3 S+ 0 0 99 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.359 113.6 9.5 -61.8 132.0 4.7 36.7 65.2 40 25 B G T 3 S+ 0 0 12 2,-0.1 -31,-0.3 104,-0.1 -1,-0.3 0.565 90.0 122.7 75.9 9.3 7.8 38.1 67.0 41 26 B M S < S+ 0 0 6 -3,-1.9 -2,-0.1 1,-0.3 -34,-0.1 0.736 85.1 25.8 -72.1 -25.5 7.8 35.3 69.6 42 27 B S > + 0 0 14 -4,-0.3 3,-2.0 102,-0.1 -1,-0.3 -0.559 69.3 165.9-139.7 70.4 11.4 34.3 68.7 43 28 B P T 3 S+ 0 0 4 0, 0.0 103,-1.7 0, 0.0 51,-0.2 0.551 75.5 61.7 -68.2 -6.7 13.1 37.4 67.2 44 29 B W T 3 S+ 0 0 2 101,-0.2 18,-2.1 103,-0.1 104,-0.1 0.394 76.8 123.3 -95.6 -1.0 16.5 35.8 67.5 45 30 B Q E < -J 61 0C 5 -3,-2.0 49,-0.9 16,-0.2 2,-0.4 -0.406 42.3-170.4 -64.5 132.3 15.4 33.0 65.1 46 31 B V E -JK 60 93C 0 14,-2.5 14,-1.2 47,-0.2 2,-0.5 -0.955 15.9-144.7-128.3 147.3 17.7 32.8 62.1 47 32 B M E -JK 59 92C 2 45,-2.6 45,-2.6 -2,-0.4 2,-0.6 -0.940 10.3-147.0-112.3 125.0 17.4 30.8 58.9 48 33 B L E -JK 58 91C 0 10,-2.5 9,-2.3 -2,-0.5 10,-1.1 -0.849 23.4-167.6 -92.5 120.5 20.5 29.3 57.3 49 34 B F E -JK 56 90C 24 41,-3.4 41,-2.4 -2,-0.6 2,-0.3 -0.923 19.4-140.2-118.9 132.0 20.1 29.3 53.5 50 35 B R E > -JK 55 89C 78 5,-3.0 5,-1.3 -2,-0.4 39,-0.2 -0.661 14.0-148.9 -81.3 139.2 22.1 27.7 50.8 51 36 B K T 5S+ 0 0 79 37,-2.6 -1,-0.1 -2,-0.3 38,-0.1 0.952 73.7 55.0 -77.1 -47.5 22.5 30.0 47.8 52 36AB S T 5S+ 0 0 99 36,-0.4 -1,-0.3 1,-0.3 2,-0.2 -0.944 119.2 15.7-144.8 117.4 22.6 27.4 45.0 53 37 B P T 5S- 0 0 80 0, 0.0 -1,-0.3 0, 0.0 2,-0.2 0.638 107.7-112.1 -70.9 165.1 20.5 25.5 44.7 54 38 B Q T 5 + 0 0 167 -2,-0.2 2,-0.3 -5,-0.1 -3,-0.2 -0.474 55.2 158.0 -65.1 128.2 18.1 27.4 47.0 55 39 B E E < -J 50 0C 83 -5,-1.3 -5,-3.0 -2,-0.2 2,-0.8 -0.961 47.5-128.5-159.3 135.9 17.7 25.4 50.1 56 40 B L E +J 49 0C 26 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.768 34.7 173.5 -82.8 113.7 16.7 25.8 53.7 57 41 B L E - 0 0 18 -9,-2.3 2,-0.3 -2,-0.8 -1,-0.2 0.883 48.6 -39.2 -90.8 -43.5 19.6 24.1 55.5 58 42 B b E -J 48 0C 6 -10,-1.1 -10,-2.5 171,-0.1 -1,-0.3 -0.954 55.5 -91.0-168.1 179.1 19.1 24.7 59.2 59 43 B G E +J 47 0C 3 171,-3.1 12,-0.4 -2,-0.3 2,-0.3 -0.414 37.7 174.1 -98.2 178.3 18.1 27.0 62.0 60 44 B A E -J 46 0C 0 -14,-1.2 -14,-2.5 -2,-0.2 2,-0.3 -0.932 21.3-121.2-171.7 174.8 20.4 29.4 63.9 61 45 B S E -JL 45 69C 0 8,-2.5 8,-2.7 -2,-0.3 2,-0.6 -0.987 14.2-123.6-139.9 148.4 20.1 32.2 66.4 62 46 B L E + L 0 68C 0 -18,-2.1 86,-2.2 -2,-0.3 6,-0.2 -0.783 30.7 165.7 -90.5 120.9 21.1 35.9 66.7 63 47 B I - 0 0 22 4,-2.4 2,-0.3 -2,-0.6 5,-0.2 0.584 68.9 -7.0-111.3 -14.0 23.4 36.7 69.6 64 48 B S S S- 0 0 34 3,-1.2 -1,-0.3 85,-0.1 75,-0.1 -0.915 86.5 -82.6-159.9-177.4 24.5 40.2 68.6 65 49 B D S S+ 0 0 69 -2,-0.3 74,-2.7 1,-0.2 3,-0.1 0.650 129.1 27.0 -73.7 -9.7 24.2 42.5 65.6 66 50 B R S S+ 0 0 57 72,-0.2 69,-2.7 1,-0.1 2,-0.4 0.476 109.0 75.8-127.3 -7.5 27.1 40.7 63.9 67 51 B W E - M 0 134C 9 67,-0.2 -4,-2.4 65,-0.0 -3,-1.2 -0.945 47.5-175.1-120.4 134.2 27.2 37.1 65.3 68 52 B V E -LM 62 133C 0 65,-2.7 65,-2.5 -2,-0.4 2,-0.3 -0.964 13.5-150.0-121.1 134.2 24.9 34.1 64.6 69 53 B L E +LM 61 132C 0 -8,-2.7 -8,-2.5 -2,-0.4 2,-0.3 -0.802 28.9 147.3-102.1 143.8 25.2 30.8 66.5 70 54 B T E - M 0 131C 0 61,-2.2 61,-2.0 -2,-0.3 2,-0.4 -0.875 49.4 -72.0-156.7-173.2 24.3 27.4 64.8 71 55 B A > - 0 0 0 -12,-0.4 3,-1.2 -2,-0.3 4,-0.4 -0.750 32.9-134.1 -93.1 141.9 25.2 23.7 64.8 72 56 B A G >> S+ 0 0 0 -2,-0.4 4,-3.0 1,-0.3 3,-2.1 0.883 103.1 62.8 -60.4 -40.2 28.5 22.7 63.3 73 57 B H G 34 S+ 0 0 4 1,-0.3 -1,-0.3 2,-0.2 178,-0.0 0.683 91.9 66.4 -63.9 -15.0 27.0 19.8 61.4 74 58 B b G <4 S+ 0 0 0 -3,-1.2 -1,-0.3 1,-0.1 -2,-0.2 0.740 117.2 25.3 -72.4 -25.1 24.9 22.3 59.5 75 59 B L T <4 S+ 0 0 1 -3,-2.1 9,-2.4 -4,-0.4 2,-0.4 0.765 131.2 31.6-105.2 -39.5 28.1 23.6 57.9 76 60 B L E < +P 83 0D 36 -4,-3.0 -1,-0.3 7,-0.2 7,-0.2 -0.955 56.5 139.3-131.3 113.8 30.4 20.6 58.1 77 60AB Y E > > -P 82 0D 17 5,-2.7 3,-1.9 -2,-0.4 5,-1.6 -0.600 20.8-174.7-152.3 85.8 29.5 17.0 57.9 78 60BB P G > 5S+ 0 0 52 0, 0.0 3,-3.1 0, 0.0 -1,-0.1 0.835 81.2 67.1 -49.6 -42.6 31.9 14.8 55.8 79 60CB P G 3 5S+ 0 0 72 0, 0.0 44,-0.0 0, 0.0 -2,-0.0 0.776 110.1 38.5 -54.1 -24.3 29.8 11.6 56.0 80 60DB W G < 5S- 0 0 136 -3,-1.9 3,-0.1 2,-0.1 -3,-0.0 0.134 118.9-111.0-109.7 16.9 27.2 13.5 53.9 81 60EB D T < 5 + 0 0 155 -3,-3.1 2,-0.5 1,-0.2 -5,-0.0 0.928 70.0 148.9 54.3 46.9 29.8 15.2 51.7 82 60FB K E < +P 77 0D 39 -5,-1.6 -5,-2.7 2,-0.0 -1,-0.2 -0.958 9.7 139.9-118.9 125.4 28.9 18.5 53.3 83 60GB N E -P 76 0D 113 -2,-0.5 -7,-0.2 -7,-0.2 2,-0.1 -0.423 27.0-170.6-164.1 76.4 31.4 21.3 53.8 84 60HB F - 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