==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-AUG-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/INHIBITOR 22-JUN-12 4AZ2 . COMPND 2 MOLECULE: THROMBIN LIGHT CHAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR D.W.BANNER,A.D'ARCY,F.K.WINKLER,K.HILPERT . 298 3 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14807.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 174 58.4 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 25.5 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 . 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 . 16 5.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 28 9.4 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 0 1 2 0 0 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 . 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 1 3 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 5 A G 0 0 137 0, 0.0 2,-0.1 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0-141.6 67.6 27.1 15.3 2 6 A E - 0 0 199 1,-0.1 3,-0.1 3,-0.0 0, 0.0 -0.405 360.0-102.0 -66.7 133.8 64.1 26.3 16.5 3 7 A A - 0 0 88 -2,-0.1 -1,-0.1 1,-0.1 0, 0.0 -0.285 41.5 -99.8 -59.2 134.9 61.3 26.8 14.0 4 8 A D + 0 0 67 -3,-0.1 2,-0.3 2,-0.0 -1,-0.1 -0.279 55.8 165.5 -45.8 136.3 59.2 30.0 14.4 5 9 A a + 0 0 30 -3,-0.1 144,-0.2 142,-0.1 145,-0.1 -0.986 43.9 21.8-161.2 147.7 55.9 29.3 16.1 6 10 A G S S+ 0 0 0 142,-2.7 244,-1.4 -2,-0.3 2,-0.5 0.584 84.9 112.5 70.4 10.9 52.9 30.9 17.9 7 11 A L - 0 0 32 141,-0.3 -1,-0.2 242,-0.2 242,-0.1 -0.950 64.2-139.0-113.1 110.4 53.6 34.3 16.3 8 12 A R > > - 0 0 0 -2,-0.5 5,-2.1 1,-0.1 3,-1.8 -0.503 4.7-140.4 -80.8 130.0 50.7 35.1 13.9 9 13 A P T 3 5S+ 0 0 16 0, 0.0 -1,-0.1 0, 0.0 135,-0.1 0.855 104.2 43.2 -51.7 -38.3 51.6 36.8 10.6 10 14 A L T 3 5S+ 0 0 31 134,-0.4 32,-0.1 31,-0.3 -2,-0.1 0.454 129.1 20.2 -92.2 0.4 48.5 39.0 10.8 11 15 A F T X >S+ 0 0 12 -3,-1.8 5,-2.2 30,-0.1 3,-2.1 0.441 126.8 26.6-127.3 -86.4 48.9 39.9 14.5 12 16 A E G > 5S+ 0 0 22 1,-0.3 3,-1.5 3,-0.2 -5,-0.0 0.883 121.9 55.0 -49.7 -43.7 52.1 39.6 16.5 13 17 A K G 3 - 0 0 4 -2,-0.4 3,-0.8 1,-0.1 4,-0.5 -0.387 34.5 -98.5 -79.7 164.1 43.2 40.8 18.4 19 23 A K T 3 S+ 0 0 171 1,-0.2 -1,-0.1 2,-0.1 3,-0.0 0.744 115.1 20.0 -48.6 -35.8 39.8 41.9 19.8 20 24 A T T >> S+ 0 0 40 2,-0.1 3,-0.9 1,-0.1 4,-0.7 0.385 87.6 101.3-125.3 7.6 39.9 39.8 22.9 21 25 A E H X> S+ 0 0 5 -3,-0.8 4,-1.7 1,-0.3 3,-1.0 0.844 76.7 67.7 -64.7 -33.8 43.5 38.8 23.7 22 26 A R H 3> S+ 0 0 149 -4,-0.5 4,-2.4 1,-0.3 -1,-0.3 0.850 92.4 60.8 -51.0 -39.5 43.7 41.5 26.3 23 27 A E H <> S+ 0 0 52 -3,-0.9 4,-1.1 2,-0.2 -1,-0.3 0.892 104.9 48.6 -55.1 -40.3 41.2 39.5 28.4 24 28 A L H XX S+ 0 0 0 -3,-1.0 3,-0.6 -4,-0.7 4,-0.6 0.968 111.5 47.4 -64.9 -54.2 43.7 36.6 28.5 25 29 A L H >< S+ 0 0 46 -4,-1.7 3,-1.5 1,-0.2 4,-0.4 0.898 108.7 54.7 -55.2 -48.3 46.7 38.7 29.6 26 30 A E H >< S+ 0 0 87 -4,-2.4 3,-1.6 1,-0.3 -1,-0.2 0.815 95.6 67.7 -53.6 -34.3 44.7 40.5 32.4 27 31 A S H X< S+ 0 0 10 -4,-1.1 3,-0.7 -3,-0.6 -1,-0.3 0.804 92.6 61.6 -60.5 -25.4 43.8 37.1 33.8 28 32 A Y T << S+ 0 0 27 -3,-1.5 -1,-0.3 -4,-0.6 -2,-0.2 0.677 104.2 48.4 -69.9 -20.8 47.5 36.6 34.8 29 33 A I T < 0 0 130 -3,-1.6 -1,-0.2 -4,-0.4 -2,-0.1 -0.245 360.0 360.0-123.5 44.2 47.5 39.7 37.1 30 34 A D < 0 0 204 -3,-0.7 -3,-0.0 134,-0.0 -4,-0.0 -0.913 360.0 360.0-108.4 360.0 44.4 39.4 39.4 31 !* 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 32 1 B I 0 0 0 0, 0.0 2,-0.5 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 118.5 31.5 26.9 20.5 33 2 B V B -A 230 0A 10 197,-2.5 197,-1.4 1,-0.2 143,-0.1 -0.806 360.0 -2.0 -88.6 129.4 28.7 28.0 22.8 34 3 B E S S+ 0 0 133 141,-0.5 -1,-0.2 -2,-0.5 194,-0.2 0.777 101.7 118.9 65.1 33.0 28.5 31.8 23.7 35 4 B G - 0 0 28 -3,-0.4 2,-0.3 159,-0.1 159,-0.2 -0.131 54.3-125.8-101.7-156.4 31.7 32.7 21.8 36 5 B S E -B 193 0B 60 157,-2.1 157,-2.2 -2,-0.1 2,-0.1 -0.931 34.6 -64.4-148.7 174.6 32.0 35.1 18.9 37 6 B D E -B 192 0B 103 -2,-0.3 155,-0.2 155,-0.2 154,-0.1 -0.359 49.9-125.1 -63.3 131.7 33.3 35.3 15.3 38 7 B A - 0 0 6 153,-3.0 2,-0.2 59,-0.1 -1,-0.1 -0.428 22.8-117.2 -65.8 149.6 37.1 34.9 14.9 39 8 B E > - 0 0 50 1,-0.1 3,-1.8 -2,-0.1 4,-0.3 -0.615 47.1 -83.9 -76.0 154.9 38.9 37.6 13.0 40 9 B I T 3 S+ 0 0 97 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.382 115.6 8.5 -59.6 132.4 40.6 36.5 9.8 41 10 B G T 3 S+ 0 0 13 55,-0.1 -31,-0.3 104,-0.1 -1,-0.3 0.506 89.9 124.0 75.3 6.8 44.0 34.9 10.6 42 11 B M S < S+ 0 0 4 -3,-1.8 -2,-0.1 1,-0.3 -1,-0.1 0.707 84.1 25.8 -73.5 -20.9 43.4 34.9 14.4 43 12 B S > + 0 0 13 -4,-0.3 3,-2.2 102,-0.1 -1,-0.3 -0.459 69.3 166.3-141.9 66.4 44.0 31.2 14.7 44 13 B P T 3 S+ 0 0 4 0, 0.0 103,-1.7 0, 0.0 51,-0.1 0.498 74.1 60.1 -74.8 0.6 46.2 30.2 11.8 45 14 B W T 3 S+ 0 0 3 101,-0.2 18,-2.3 103,-0.1 2,-0.2 0.448 76.1 119.1 -98.0 -6.5 47.1 26.8 13.3 46 15 B Q E < -J 62 0C 4 -3,-2.2 49,-0.9 16,-0.2 50,-0.4 -0.428 46.0-167.4 -63.6 128.0 43.4 25.7 13.4 47 16 B V E -JK 61 94C 0 14,-2.4 14,-1.4 -2,-0.2 2,-0.5 -0.926 13.1-143.2-118.7 143.0 42.8 22.6 11.2 48 17 B M E -JK 60 93C 0 45,-2.3 45,-2.5 -2,-0.4 2,-0.6 -0.938 9.8-145.8-102.0 125.1 39.5 21.1 10.1 49 18 B L E -JK 59 92C 0 10,-2.8 9,-2.9 -2,-0.5 10,-0.9 -0.859 23.9-166.4 -88.7 123.6 39.1 17.3 9.9 50 19 B F E -JK 57 91C 0 41,-3.1 41,-3.2 -2,-0.6 2,-0.3 -0.932 16.2-139.2-122.9 123.4 36.9 16.6 7.0 51 20 B R E > -JK 56 90C 72 5,-2.5 5,-0.8 -2,-0.5 39,-0.2 -0.602 10.0-148.6 -78.2 135.9 35.2 13.3 6.1 52 21 B K E 5S+J 55 0C 39 37,-2.0 3,-0.3 -2,-0.3 -1,-0.1 0.900 76.9 46.9 -72.1 -41.4 35.2 12.5 2.4 53 22 B S T 5S+ 0 0 105 1,-0.5 -1,-0.3 36,-0.4 2,-0.1 -0.904 121.5 21.2-158.2 111.0 31.9 10.6 2.1 54 23 B P T 5S- 0 0 76 0, 0.0 2,-0.6 0, 0.0 -1,-0.5 0.638 103.2-125.4 -64.6 150.9 29.5 11.7 3.4 55 24 B Q E 5 +J 52 0C 72 -3,-0.3 2,-0.3 -2,-0.1 236,-0.2 -0.585 54.9 138.5 -66.6 111.6 31.1 15.2 3.3 56 25 B E E < -J 51 0C 72 -5,-0.8 -5,-2.5 -2,-0.6 2,-0.5 -0.991 59.9 -99.2-152.4 153.4 30.9 16.4 6.9 57 26 B L E +J 50 0C 35 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.650 38.0 178.0 -68.8 120.6 32.9 18.3 9.6 58 27 B L E - 0 0 19 -9,-2.9 2,-0.3 -2,-0.5 176,-0.2 0.903 51.1 -46.6 -87.7 -45.8 34.4 15.6 11.9 59 28 B b E -J 49 0C 5 -10,-0.9 -10,-2.8 176,-0.1 -1,-0.3 -0.961 53.9 -90.9-176.8 164.3 36.5 17.5 14.4 60 29 B G E +J 48 0C 2 176,-3.2 12,-0.4 -2,-0.3 2,-0.3 -0.460 38.4 170.5 -88.5 171.7 39.1 20.3 15.0 61 30 B A E -J 47 0C 0 -14,-1.4 -14,-2.4 -2,-0.2 2,-0.3 -0.928 22.6-121.8-162.4 179.9 42.8 19.8 15.1 62 31 B S E -JL 46 70C 0 8,-2.2 8,-2.6 -2,-0.3 2,-0.6 -0.991 15.5-121.3-139.6 151.0 46.0 22.0 15.1 63 32 B L E + L 0 69C 0 -18,-2.3 86,-2.0 -2,-0.3 6,-0.2 -0.773 30.3 168.3 -88.8 120.0 49.1 22.5 13.0 64 33 B I - 0 0 23 4,-2.2 2,-0.3 -2,-0.6 5,-0.2 0.637 68.8 -11.1-108.8 -18.6 52.3 21.9 14.9 65 34 B S S S- 0 0 36 3,-1.2 -1,-0.2 82,-0.0 3,-0.2 -0.875 89.6 -75.9-153.5-168.3 54.8 21.8 12.0 66 35 B D S S+ 0 0 71 -2,-0.3 74,-2.0 1,-0.2 72,-0.1 0.616 129.2 23.4 -73.0 -9.3 54.7 21.6 8.2 67 36 B R S S+ 0 0 63 72,-0.2 69,-2.3 1,-0.1 2,-0.4 0.359 107.9 80.2-135.8 6.5 53.8 17.9 8.3 68 37 B W E - M 0 135C 15 67,-0.2 -4,-2.2 -3,-0.2 -3,-1.2 -0.965 47.5-173.6-125.8 139.2 52.2 17.2 11.6 69 38 B V E -LM 63 134C 0 65,-2.0 65,-1.9 -2,-0.4 2,-0.4 -0.974 12.7-148.6-128.1 135.8 48.8 17.7 13.0 70 39 B L E +LM 62 133C 0 -8,-2.6 -8,-2.2 -2,-0.4 2,-0.2 -0.881 29.6 146.6-108.2 134.0 47.6 17.2 16.5 71 40 B T E - M 0 132C 0 61,-2.3 61,-1.9 -2,-0.4 2,-0.3 -0.846 49.2 -73.4-146.4-176.9 44.0 16.1 17.4 72 41 B A > - 0 0 0 -12,-0.4 3,-1.0 -2,-0.2 4,-0.4 -0.694 32.1-135.0 -84.0 141.8 41.9 14.0 19.9 73 42 B A G >> S+ 0 0 0 -2,-0.3 3,-2.3 1,-0.2 4,-2.1 0.918 103.6 62.0 -57.6 -43.7 42.1 10.2 19.7 74 43 B H G 34 S+ 0 0 31 1,-0.3 -1,-0.2 2,-0.2 162,-0.0 0.651 90.1 69.2 -67.4 -13.1 38.3 9.9 20.1 75 44 B b G <4 S+ 0 0 0 -3,-1.0 -1,-0.3 1,-0.1 -2,-0.2 0.803 116.3 23.7 -64.0 -29.3 37.8 11.9 16.8 76 45 B L T <4 S+ 0 0 1 -3,-2.3 9,-2.6 -4,-0.4 2,-0.4 0.748 127.2 36.6-108.8 -31.1 39.3 8.9 14.9 77 46 B L E < +P 84 0D 35 -4,-2.1 -1,-0.3 7,-0.2 7,-0.2 -0.957 50.7 138.4-139.5 111.2 38.7 5.8 17.1 78 47 B Y E > > -P 83 0D 54 5,-2.6 5,-1.8 -2,-0.4 3,-1.5 -0.632 23.6-171.2-149.1 89.8 35.8 5.0 19.4 79 48 B P G > 5S+ 0 0 51 0, 0.0 3,-2.8 0, 0.0 -1,-0.1 0.797 77.8 71.0 -58.9 -34.5 34.7 1.2 19.1 80 49 B P G 3 5S+ 0 0 69 0, 0.0 44,-0.0 0, 0.0 0, 0.0 0.828 111.6 33.7 -51.9 -32.2 31.5 1.5 21.2 81 50 B W G < 5S- 0 0 200 -3,-1.5 3,-0.1 2,-0.1 -3,-0.0 -0.060 119.0-111.1-106.7 31.4 30.0 3.4 18.2 82 51 B D T < 5 + 0 0 156 -3,-2.8 2,-0.6 1,-0.2 -5,-0.0 0.842 63.8 157.1 43.1 45.1 32.0 1.4 15.6 83 52 B K E < +P 78 0D 51 -5,-1.8 -5,-2.6 2,-0.0 -1,-0.2 -0.904 4.3 144.8-101.2 118.4 34.1 4.5 14.8 84 53 B N E -P 77 0D 116 -2,-0.6 -7,-0.2 -7,-0.2 2,-0.2 -0.542 26.6-167.1-155.9 78.6 37.4 3.7 13.3 85 54 B F - 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