==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=16-OCT-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR/DNA 03-FEB-11 3QLP . COMPND 2 MOLECULE: THROMBIN HEAVY CHAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR I.RUSSO KRAUSS,A.MERLINO,L.MAZZARELLA,F.SICA . 294 3 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13174.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 178 60.5 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 . 77 26.2 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 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 36 12.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 25 8.5 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 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 . 5 4 1 3 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 16 H I 0 0 0 0, 0.0 2,-0.5 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 128.7 13.5 19.5 16.4 2 17 H V B -A 199 0A 12 197,-3.1 197,-1.5 1,-0.2 143,-0.1 -0.873 360.0 -2.0-103.9 128.8 11.0 20.8 13.9 3 18 H E S S+ 0 0 131 -2,-0.5 -1,-0.2 141,-0.3 2,-0.1 0.853 100.9 117.5 64.9 40.8 10.9 19.5 10.4 4 19 H G - 0 0 26 -3,-0.4 2,-0.3 159,-0.1 159,-0.2 -0.339 56.3-120.5-113.6-158.9 13.9 17.2 10.8 5 20 H S E -B 162 0B 63 157,-2.1 157,-2.2 -2,-0.1 2,-0.2 -0.853 35.1 -69.5-140.2 175.6 14.0 13.5 10.4 6 21 H D E -B 161 0B 98 -2,-0.3 155,-0.2 155,-0.2 2,-0.2 -0.508 54.8-123.6 -65.2 134.7 14.8 10.3 12.3 7 22 H A - 0 0 6 153,-2.7 2,-0.2 -2,-0.2 153,-0.1 -0.528 22.9-114.2 -76.3 146.6 18.5 10.1 12.9 8 23 H E > - 0 0 66 -2,-0.2 3,-2.0 1,-0.1 4,-0.3 -0.544 44.4 -89.6 -76.2 147.4 20.3 7.0 11.7 9 24 H I T 3 S+ 0 0 93 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.277 114.9 15.1 -56.4 140.9 21.8 4.8 14.5 10 25 H G T 3 S+ 0 0 11 2,-0.1 264,-0.4 104,-0.1 -1,-0.3 0.468 92.5 118.3 70.7 1.0 25.4 5.9 15.3 11 26 H M S < S+ 0 0 1 -3,-2.0 -2,-0.1 1,-0.3 -1,-0.1 0.820 86.4 19.6 -67.7 -33.3 24.8 9.1 13.4 12 27 H S S > S+ 0 0 12 -4,-0.3 3,-2.3 1,-0.1 -1,-0.3 -0.587 70.1 165.9-136.7 68.1 25.4 11.4 16.5 13 28 H P T 3 S+ 0 0 2 0, 0.0 103,-1.5 0, 0.0 51,-0.1 0.541 75.2 61.4 -67.7 -4.3 27.3 9.2 19.0 14 29 H W T 3 S+ 0 0 2 101,-0.2 18,-2.1 103,-0.1 2,-0.3 0.272 76.7 121.8 -97.3 5.7 28.2 12.3 21.1 15 30 H Q E < -J 31 0C 1 -3,-2.3 49,-1.0 16,-0.2 50,-0.4 -0.533 44.5-167.6 -70.5 129.1 24.5 13.0 21.7 16 31 H V E -JK 30 63C 0 14,-2.8 14,-0.9 -2,-0.3 2,-0.5 -0.954 15.9-144.4-121.7 143.1 23.7 13.1 25.4 17 32 H M E -JK 29 62C 0 45,-3.0 45,-2.4 -2,-0.4 2,-0.6 -0.897 11.7-147.7-102.9 121.0 20.3 13.0 27.2 18 33 H L E -JK 28 61C 0 10,-2.8 9,-2.9 -2,-0.5 10,-1.1 -0.835 26.0-166.1 -88.2 122.0 20.2 15.1 30.4 19 34 H F E -JK 26 60C 23 41,-3.6 41,-2.1 -2,-0.6 2,-0.4 -0.918 19.5-135.5-118.8 136.3 17.7 13.2 32.6 20 35 H R E > -JK 25 59C 77 5,-3.6 5,-1.3 -2,-0.4 39,-0.2 -0.727 13.2-148.3 -87.8 129.5 15.8 14.3 35.9 21 36 H K T 5S+ 0 0 73 37,-3.2 -1,-0.2 -2,-0.4 38,-0.1 0.968 75.5 49.5 -62.5 -55.0 15.9 11.5 38.5 22 36AH S T 5S+ 0 0 101 36,-0.4 -1,-0.2 1,-0.3 2,-0.1 -0.942 118.9 18.8-146.9 122.5 12.6 12.3 40.1 23 37 H P T 5S- 0 0 83 0, 0.0 -1,-0.3 0, 0.0 2,-0.3 0.582 106.3-115.0 -69.7 157.3 10.2 12.7 38.7 24 38 H Q T 5 + 0 0 158 -2,-0.1 2,-0.3 -3,-0.1 -3,-0.2 -0.458 54.1 154.8 -63.7 123.5 11.6 10.9 35.7 25 39 H E E < -J 20 0C 85 -5,-1.3 -5,-3.6 -2,-0.3 2,-0.5 -0.972 49.9-123.7-159.3 133.6 11.8 13.4 32.9 26 40 H L E +J 19 0C 43 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.650 37.4 177.3 -70.0 121.2 13.9 14.1 29.7 27 41 H L E - 0 0 32 -9,-2.9 2,-0.3 -2,-0.5 -8,-0.2 0.847 46.2 -37.1-102.6 -36.9 15.2 17.6 30.5 28 42 H a E -J 18 0C 5 -10,-1.1 -10,-2.8 176,-0.1 -1,-0.4 -0.954 57.0 -95.4-170.5 178.2 17.5 18.7 27.7 29 43 H G E +J 17 0C 3 176,-3.1 12,-0.4 -2,-0.3 2,-0.3 -0.388 39.2 170.7-101.0-179.8 20.1 17.5 25.2 30 44 H A E -J 16 0C 0 -14,-0.9 -14,-2.8 -2,-0.1 2,-0.3 -0.934 23.6-115.7-175.8 172.7 23.9 17.8 25.8 31 45 H S E -JL 15 39C 0 8,-2.8 8,-3.0 -2,-0.3 2,-0.5 -0.955 12.0-126.7-133.4 152.1 27.1 16.5 24.2 32 46 H L E + L 0 38C 0 -18,-2.1 86,-2.2 -2,-0.3 6,-0.2 -0.824 28.6 166.0 -93.6 121.9 30.0 14.1 25.0 33 47 H I - 0 0 1 4,-2.5 2,-0.3 -2,-0.5 5,-0.1 0.518 67.9 -6.7-113.7 -8.4 33.4 15.7 24.5 34 48 H S S S- 0 0 0 3,-0.9 231,-0.2 85,-0.1 -1,-0.2 -0.893 88.9 -76.4-160.5-167.9 35.6 13.1 26.3 35 49 H D S S+ 0 0 9 229,-1.3 74,-2.7 -2,-0.3 228,-0.1 0.533 130.1 19.8 -79.1 -5.0 35.2 10.0 28.4 36 50 H R S S+ 0 0 48 226,-0.5 69,-2.4 228,-0.2 2,-0.5 0.399 106.5 84.1-145.6 2.4 34.2 12.1 31.4 37 51 H W E - M 0 104C 3 67,-0.2 -4,-2.5 225,-0.2 -3,-0.9 -0.946 46.7-173.2-117.7 130.0 33.1 15.5 30.2 38 52 H V E -LM 32 103C 0 65,-2.9 65,-2.2 -2,-0.5 2,-0.3 -0.941 10.7-150.6-118.8 135.1 29.7 16.6 29.0 39 53 H L E +LM 31 102C 0 -8,-3.0 -8,-2.8 -2,-0.4 2,-0.3 -0.773 28.4 146.6 -99.3 142.4 28.7 19.9 27.5 40 54 H T E - M 0 101C 0 61,-2.3 61,-2.5 -2,-0.3 2,-0.4 -0.929 49.8 -75.7-156.6-178.5 25.2 21.5 27.8 41 55 H A > - 0 0 0 -12,-0.4 3,-1.6 -2,-0.3 4,-0.4 -0.717 32.2-134.2 -88.1 135.2 23.4 24.8 28.1 42 56 H A G >> S+ 0 0 0 -2,-0.4 4,-2.7 1,-0.2 3,-2.7 0.908 102.4 63.8 -52.3 -44.1 23.5 26.5 31.5 43 57 H H G 34 S+ 0 0 2 1,-0.3 -1,-0.2 2,-0.2 183,-0.0 0.670 91.8 66.7 -58.2 -15.1 19.6 27.3 31.4 44 58 H a G <4 S+ 0 0 2 -3,-1.6 -1,-0.3 1,-0.1 -2,-0.2 0.729 116.8 24.1 -76.0 -21.0 19.0 23.5 31.5 45 59 H L T <4 S+ 0 0 1 -3,-2.7 9,-3.5 -4,-0.4 2,-0.4 0.744 132.5 29.1-112.0 -37.0 20.5 23.5 35.0 46 60 H L E < +P 53 0D 35 -4,-2.7 -1,-0.3 7,-0.2 7,-0.2 -0.939 55.8 144.3-135.5 111.1 20.0 27.0 36.3 47 60AH Y E > > -P 52 0D 14 5,-2.4 5,-2.1 -2,-0.4 3,-1.6 -0.675 21.4-171.6-144.6 86.3 17.2 29.4 35.3 48 60BH P G > 5S+ 0 0 47 0, 0.0 3,-3.0 0, 0.0 -1,-0.1 0.875 79.3 65.8 -47.7 -46.0 16.1 31.5 38.2 49 60CH P G 3 5S+ 0 0 67 0, 0.0 44,-0.0 0, 0.0 -2,-0.0 0.785 110.2 37.4 -51.9 -32.2 13.1 33.0 36.5 50 60DH W G < 5S- 0 0 145 -3,-1.6 3,-0.1 2,-0.1 -3,-0.0 0.073 119.0-108.5-104.1 23.7 11.4 29.6 36.3 51 60EH D T < 5 + 0 0 154 -3,-3.0 2,-0.6 1,-0.2 -5,-0.0 0.883 67.6 152.6 59.7 36.2 12.6 28.6 39.6 52 60FH K E < +P 47 0D 44 -5,-2.1 -5,-2.4 2,-0.0 -1,-0.2 -0.888 6.2 144.4-107.3 125.1 15.0 26.1 38.1 53 60GH N E -P 46 0D 127 -2,-0.6 -7,-0.2 -7,-0.2 2,-0.1 -0.597 25.0-170.5-155.9 84.7 18.2 25.3 40.0 54 60HH F - 0 0 31 -9,-3.5 2,-0.3 -2,-0.1 -9,-0.0 -0.463 6.7-151.7 -84.0 155.5 19.3 21.6 39.7 55 60IH T >> - 0 0 61 -2,-0.1 3,-1.7 1,-0.1 4,-0.7 -0.792 33.0-100.9-116.6 164.6 22.1 20.0 41.6 56 61 H E G >4 S+ 0 0 50 -2,-0.3 3,-1.0 1,-0.3 25,-0.5 0.878 120.2 55.7 -51.6 -40.8 24.4 17.1 40.7 57 62 H N G 34 S+ 0 0 103 1,-0.2 -1,-0.3 23,-0.1 -3,-0.0 0.626 99.8 59.9 -72.0 -12.7 22.3 14.6 42.7 58 63 H D G <4 S+ 0 0 65 -3,-1.7 -37,-3.2 -37,-0.1 -36,-0.4 0.691 100.7 70.8 -82.7 -19.6 19.1 15.5 40.8 59 64 H L E << -K 20 0C 1 -3,-1.0 22,-0.5 -4,-0.7 2,-0.3 -0.566 49.9-173.5-108.2 162.7 20.4 14.5 37.5 60 65 H L E -K 19 0C 34 -41,-2.1 -41,-3.6 -2,-0.2 2,-0.4 -0.951 18.6-140.1-142.6 155.3 21.5 11.6 35.3 61 66 H V E -KN 18 79C 0 18,-1.9 18,-2.6 -2,-0.3 2,-0.6 -0.960 9.1-156.8-120.9 131.1 23.1 11.6 31.9 62 67 H R E -KN 17 78C 19 -45,-2.4 -45,-3.0 -2,-0.4 2,-0.4 -0.952 14.6-170.6-117.2 113.6 22.1 9.0 29.3 63 68 H I E +KN 16 77C 0 14,-2.7 14,-2.4 -2,-0.6 -47,-0.2 -0.864 61.2 22.8-106.9 138.4 24.7 8.4 26.7 64 69 H G S S+ 0 0 7 -49,-1.0 -1,-0.2 -2,-0.4 -48,-0.1 0.622 82.1 152.6 85.3 18.8 24.4 6.4 23.5 65 70 H K + 0 0 12 -50,-0.4 -1,-0.2 -3,-0.3 -50,-0.1 -0.328 24.9 162.9 -87.2 160.9 20.6 6.7 23.1 66 71 H H + 0 0 39 1,-0.4 94,-2.2 92,-0.1 -1,-0.2 0.389 66.7 66.1-130.5 -57.1 18.4 6.6 20.0 67 72 H S B S-Q 159 0E 14 92,-0.2 -1,-0.4 1,-0.1 92,-0.3 -0.424 75.6-141.1 -69.9 141.2 14.9 5.9 21.3 68 73 H R S S+ 0 0 64 90,-2.5 -1,-0.1 -2,-0.1 91,-0.1 0.862 89.9 13.9 -72.7 -34.7 13.6 8.8 23.4 69 74 H T S S+ 0 0 89 89,-0.5 2,-0.2 2,-0.0 -1,-0.1 0.749 98.2 85.6-120.0 -32.7 11.9 6.6 25.9 70 75 H R S S- 0 0 160 1,-0.1 2,-0.7 2,-0.0 -3,-0.1 -0.524 80.3-111.1 -78.2 148.2 12.7 2.9 26.0 71 76 H Y - 0 0 107 -2,-0.2 2,-2.0 1,-0.1 -1,-0.1 -0.655 25.5-144.8 -74.8 110.5 15.8 1.9 28.1 72 77 H E >> - 0 0 17 -2,-0.7 4,-2.5 -5,-0.2 3,-2.2 -0.543 24.9-146.9 -84.3 78.3 18.3 0.7 25.4 73 77AH R T 34 S+ 0 0 191 -2,-2.0 4,-0.1 1,-0.3 -3,-0.0 -0.173 73.2 3.8 -54.8 134.0 19.8 -2.0 27.5 74 78 H N T 34 S+ 0 0 151 2,-0.3 -1,-0.3 1,-0.1 3,-0.1 0.550 127.4 67.1 65.0 14.4 23.4 -2.8 27.1 75 79 H I T <4 S+ 0 0 60 -3,-2.2 -2,-0.2 1,-0.3 2,-0.1 0.637 90.0 53.2-122.2 -56.3 23.7 0.2 24.6 76 80 H E S < S- 0 0 4 -4,-2.5 2,-0.4 -14,-0.0 -2,-0.3 -0.492 71.3-144.7 -83.5 155.8 23.1 3.4 26.5 77 81 H K E -N 63 0C 73 -14,-2.4 -14,-2.7 -2,-0.1 2,-0.6 -0.983 4.6-149.7-119.8 135.2 25.1 4.2 29.6 78 82 H I E -N 62 0C 73 -2,-0.4 2,-0.4 -16,-0.2 -16,-0.2 -0.913 21.3-172.1-105.4 122.9 23.6 6.0 32.5 79 83 H S E -N 61 0C 13 -18,-2.6 -18,-1.9 -2,-0.6 2,-0.2 -0.942 18.3-136.1-122.1 144.5 26.0 8.2 34.4 80 84 H M - 0 0 77 -2,-0.4 26,-2.2 -20,-0.2 2,-0.5 -0.466 29.4-113.3 -83.4 156.9 25.9 10.2 37.6 81 85 H L E -O 105 0C 3 -25,-0.5 24,-0.3 -22,-0.5 3,-0.1 -0.807 23.5-175.1 -97.1 131.4 27.4 13.7 37.8 82 86 H E E S- 0 0 78 22,-3.5 2,-0.3 -2,-0.5 23,-0.2 0.834 76.1 -2.8 -85.3 -39.9 30.4 14.3 40.0 83 87 H K E -O 104 0C 83 21,-1.6 21,-2.9 -27,-0.1 2,-0.4 -0.996 53.9-150.2-156.3 149.4 30.2 18.1 39.3 84 88 H I E -O 103 0C 24 -2,-0.3 2,-0.5 19,-0.2 19,-0.2 -0.965 14.2-167.5-117.0 130.6 28.4 20.7 37.4 85 89 H Y E -O 102 0C 76 17,-3.0 17,-2.3 -2,-0.4 2,-0.3 -0.937 3.1-166.1-124.1 111.0 30.2 23.9 36.4 86 90 H I E -O 101 0C 48 -2,-0.5 15,-0.2 15,-0.2 13,-0.1 -0.742 38.4 -97.4 -93.7 141.2 28.1 26.7 35.1 87 91 H H > - 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