==== 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 COMPLEX (SERINE PROTEASE/INHIBITOR) 03-MAR-95 1TBR . COMPND 2 MOLECULE: THROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR A.VAN DE LOCHT,D.LAMBA,W.BODE . 822 6 20 18 2 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 35962.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 511 62.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 0.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 197 24.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 7 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 68 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 95 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 90 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 16 1.9 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 2 0 0 5 2 4 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 . 9 9 10 5 9 3 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 4 0 0 0 2 0 0 2 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 1UL T 0 0 151 0, 0.0 265,-0.1 0, 0.0 264,-0.0 0.000 360.0 360.0 360.0 -88.3 61.5 6.9 13.8 2 1TL S - 0 0 85 263,-0.2 4,-0.1 1,-0.1 0, 0.0 -0.160 360.0-151.5 -81.3-179.4 60.4 5.6 17.3 3 1SL E S S+ 0 0 190 2,-0.3 -1,-0.1 3,-0.0 3,-0.1 0.711 80.3 14.6-116.5 -68.4 62.7 4.4 20.0 4 1RL D S S- 0 0 120 1,-0.2 2,-0.2 2,-0.0 -2,-0.1 0.986 116.6 -54.2 -77.4 -70.5 61.1 1.8 22.3 5 1QL H - 0 0 134 1,-0.2 -2,-0.3 3,-0.0 -1,-0.2 -0.749 66.3 -56.5-152.5-161.9 57.9 0.5 20.5 6 1PL F - 0 0 19 -2,-0.2 -1,-0.2 14,-0.2 14,-0.1 -0.166 68.2 -77.9 -81.4-178.9 54.7 1.5 18.9 7 1OL Q - 0 0 57 12,-0.1 2,-1.3 -2,-0.0 -1,-0.1 -0.679 39.7-169.7 -91.0 88.0 51.9 3.6 20.6 8 1NL P + 0 0 88 0, 0.0 12,-0.1 0, 0.0 -1,-0.0 -0.614 15.2 168.2 -80.5 94.7 49.8 1.4 23.0 9 1ML F + 0 0 75 -2,-1.3 2,-0.3 161,-0.1 -2,-0.0 0.799 48.8 63.0 -75.9 -38.8 46.9 3.8 23.8 10 1LL F S S- 0 0 14 6,-0.0 2,-0.5 1,-0.0 291,-0.0 -0.672 85.1-106.1 -98.5 155.3 44.3 1.5 25.5 11 1KL N >> - 0 0 87 -2,-0.3 4,-3.4 1,-0.1 3,-1.2 -0.604 22.2-140.2 -79.5 122.6 44.5 -0.5 28.8 12 1JL E H 3> S+ 0 0 142 -2,-0.5 4,-1.0 1,-0.3 -1,-0.1 0.755 99.3 62.6 -52.9 -28.9 44.8 -4.2 28.1 13 1IL K H 34 S+ 0 0 103 1,-0.1 -1,-0.3 2,-0.1 4,-0.1 0.881 120.7 21.0 -66.6 -38.8 42.4 -5.0 31.0 14 1HL T H <4 S+ 0 0 13 -3,-1.2 -2,-0.2 2,-0.1 -1,-0.1 0.801 130.0 44.9 -97.3 -38.7 39.5 -3.1 29.2 15 1GL F H < S- 0 0 4 -4,-3.4 71,-0.6 1,-0.2 2,-0.2 0.900 96.6-145.4 -72.3 -46.7 40.7 -3.2 25.6 16 1FL G < - 0 0 4 -4,-1.0 -1,-0.2 -5,-0.4 2,-0.2 -0.668 37.1 -39.8 106.6-163.4 41.8 -6.7 25.5 17 1EL A S S+ 0 0 35 -2,-0.2 68,-2.1 1,-0.1 69,-0.2 -0.565 97.7 65.3 -98.7 162.3 44.8 -8.0 23.5 18 1DL G >> + 0 0 18 66,-0.2 3,-2.0 -2,-0.2 4,-0.7 -0.391 63.4 99.9 131.7 -55.5 46.0 -7.1 20.1 19 1CL E G >4 S+ 0 0 17 1,-0.3 3,-1.3 2,-0.2 -12,-0.1 0.724 79.6 56.8 -32.9 -53.4 47.1 -3.4 20.1 20 1BL A G 34 S+ 0 0 65 1,-0.3 -1,-0.3 -14,-0.1 -14,-0.2 0.815 117.5 33.3 -55.3 -35.5 50.8 -4.0 20.4 21 1AL D G X4 S+ 0 0 76 -3,-2.0 3,-1.3 147,-0.0 -1,-0.3 0.321 92.5 140.2-103.6 6.9 51.0 -6.2 17.2 22 1 L a T << + 0 0 2 -3,-1.3 146,-0.2 -4,-0.7 147,-0.1 -0.020 59.7 20.7 -55.2 148.7 48.2 -4.3 15.4 23 2 L G T 3 S+ 0 0 0 144,-2.4 2,-0.8 245,-0.2 246,-0.3 0.386 89.2 112.8 77.8 -7.0 48.4 -3.5 11.7 24 3 L L < - 0 0 31 -3,-1.3 -1,-0.1 143,-0.2 244,-0.1 -0.849 60.9-145.9-100.9 96.5 50.9 -6.2 10.8 25 4 L R > > - 0 0 0 -2,-0.8 5,-2.1 1,-0.1 3,-1.4 -0.426 6.2-140.9 -63.7 130.0 49.1 -8.8 8.7 26 5 L P T 3 5S+ 0 0 19 0, 0.0 -1,-0.1 0, 0.0 137,-0.1 0.793 100.1 47.8 -63.0 -29.9 50.5 -12.3 9.4 27 6 L L T 3 5S+ 0 0 29 136,-0.4 -2,-0.1 33,-0.3 136,-0.0 0.380 130.0 14.6 -92.3 3.9 50.4 -13.3 5.7 28 7 L F T X >S+ 0 0 9 -3,-1.4 5,-3.1 32,-0.1 3,-0.8 0.439 127.3 33.4-135.4 -76.3 52.1 -10.2 4.4 29 8 L E G > 5S+ 0 0 13 1,-0.3 3,-1.8 -4,-0.2 -5,-0.1 0.952 120.1 52.2 -55.6 -51.8 54.0 -7.8 6.7 30 9 L K G 3 - 0 0 3 -2,-0.4 3,-1.0 1,-0.1 4,-0.4 -0.297 37.3 -98.0 -75.0 163.4 50.0 -7.3 -1.6 36 14AL Q T 3 S+ 0 0 120 1,-0.2 4,-0.1 2,-0.1 -1,-0.1 0.610 118.4 31.8 -52.7 -20.6 49.2 -6.7 -5.3 37 14BL T T 3> S+ 0 0 12 2,-0.1 4,-0.8 1,-0.1 3,-0.3 0.418 81.4 103.4-124.4 5.2 48.4 -3.0 -4.8 38 14CL E H X> S+ 0 0 6 -3,-1.0 4,-1.7 1,-0.2 3,-1.4 0.876 78.9 60.4 -51.7 -50.4 50.4 -1.7 -1.9 39 14DL K H 3> S+ 0 0 122 -4,-0.4 4,-2.9 1,-0.3 5,-0.3 0.927 96.2 61.2 -43.9 -52.0 52.9 0.2 -4.2 40 14EL E H 3> S+ 0 0 54 -3,-0.3 4,-1.1 1,-0.2 -1,-0.3 0.801 106.8 46.7 -49.2 -32.8 50.0 2.3 -5.6 41 14FL L H < S+ 0 0 65 -4,-1.7 3,-1.4 1,-0.2 4,-0.4 0.891 107.4 57.8 -59.7 -39.1 53.1 4.4 -1.2 43 14HL E H >X S+ 0 0 106 -4,-2.9 4,-2.8 1,-0.3 3,-2.6 0.922 97.9 60.1 -58.6 -43.4 53.6 6.1 -4.5 44 14IL S H 3X S+ 0 0 4 -4,-1.1 4,-0.7 1,-0.3 -1,-0.3 0.707 97.0 61.5 -60.2 -16.8 50.7 8.5 -3.7 45 14JL Y H << S+ 0 0 42 -3,-1.4 -1,-0.3 -4,-0.6 -2,-0.2 0.599 117.2 29.8 -79.9 -17.0 52.8 9.7 -0.7 46 14KL I H <4 S+ 0 0 146 -3,-2.6 -2,-0.2 -4,-0.4 3,-0.2 0.618 102.5 79.9-112.2 -28.8 55.5 10.8 -3.1 47 14LL E H < + 0 0 93 -4,-2.8 2,-2.5 1,-0.2 -3,-0.1 0.856 55.3 168.5 -49.0 -50.0 53.4 11.7 -6.1 48 14ML G < 0 0 62 -4,-0.7 -1,-0.2 1,-0.1 -4,-0.0 -0.383 360.0 360.0 70.4 -72.4 52.3 15.2 -4.8 49 15 L R 0 0 290 -2,-2.5 -1,-0.1 -3,-0.2 134,-0.0 -0.322 360.0 360.0 81.3 360.0 50.8 16.5 -8.1 50 !* 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 51 16 H I 0 0 1 0, 0.0 3,-0.4 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 120.6 32.4 -1.8 -3.9 52 17 H V B +A 249 0A 4 197,-2.3 197,-1.4 1,-0.2 143,-0.1 -0.783 360.0 4.8 -99.6 141.6 32.3 -0.4 -7.4 53 18 H E S S+ 0 0 91 141,-0.5 -1,-0.2 -2,-0.3 2,-0.1 0.861 99.1 134.5 55.5 42.2 35.2 -0.8 -9.9 54 19 H G - 0 0 33 -3,-0.4 2,-0.3 159,-0.1 159,-0.2 -0.420 48.8-126.9-108.5-175.2 37.2 -2.9 -7.4 55 20 H Q E -B 212 0B 74 157,-2.4 157,-2.4 -2,-0.1 2,-0.1 -0.950 35.7 -85.1-134.0 154.7 39.2 -6.1 -7.6 56 21 H D E -B 211 0B 91 -2,-0.3 155,-0.2 155,-0.2 154,-0.1 -0.368 48.2-121.6 -61.6 135.0 39.0 -9.4 -5.7 57 22 H A - 0 0 8 153,-3.0 2,-0.2 59,-0.1 -1,-0.1 -0.283 20.7-113.6 -75.2 156.6 41.0 -9.3 -2.5 58 23 H E > - 0 0 52 1,-0.1 3,-1.6 153,-0.0 4,-0.3 -0.574 49.3 -82.6 -83.7 156.1 43.9 -11.7 -1.8 59 24 H V T 3 S+ 0 0 76 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.371 116.5 8.6 -62.8 132.3 43.3 -14.2 1.1 60 25 H G T 3 S+ 0 0 13 55,-0.2 -33,-0.3 2,-0.1 -1,-0.3 0.759 85.3 133.4 68.4 25.5 44.1 -12.5 4.4 61 26 H L S < S+ 0 0 3 -3,-1.6 -2,-0.1 1,-0.3 -36,-0.1 0.803 81.1 28.3 -73.2 -33.6 44.5 -9.1 2.8 62 27 H S > + 0 0 12 -4,-0.3 3,-2.7 1,-0.1 -1,-0.3 -0.588 66.1 177.2-132.6 77.3 42.4 -7.6 5.6 63 28 H P T 3 S+ 0 0 2 0, 0.0 103,-2.0 0, 0.0 51,-0.1 0.587 82.8 54.5 -54.6 -13.6 42.7 -9.6 8.8 64 29 H W T 3 S+ 0 0 2 101,-0.2 18,-1.9 103,-0.1 2,-0.3 0.419 73.1 120.7-104.2 -2.4 40.4 -7.1 10.5 65 30 H Q E < -K 81 0C 7 -3,-2.7 49,-0.8 16,-0.2 2,-0.3 -0.498 42.9-170.5 -68.1 126.7 37.4 -7.1 8.2 66 31 H V E -KL 80 113C 0 14,-2.1 14,-1.2 -2,-0.3 2,-0.4 -0.796 13.5-142.6-115.5 153.8 34.3 -8.2 10.1 67 32 H M E -KL 79 112C 0 45,-1.4 45,-2.5 -2,-0.3 2,-0.7 -0.995 7.5-146.1-120.8 126.8 30.9 -9.0 8.6 68 33 H L E -KL 78 111C 0 10,-2.8 9,-2.7 -2,-0.4 10,-0.8 -0.879 22.9-166.0 -95.6 116.1 27.7 -8.0 10.4 69 34 H F E -KL 76 110C 17 41,-2.3 41,-2.6 -2,-0.7 2,-0.4 -0.860 14.7-133.8-111.1 134.1 25.2 -10.6 9.8 70 35 H R E > -KL 75 109C 36 5,-3.1 5,-1.0 -2,-0.4 39,-0.2 -0.665 6.7-149.0 -86.2 135.4 21.5 -10.4 10.5 71 36 H K T 5S+ 0 0 35 37,-1.6 3,-0.2 -2,-0.4 -1,-0.1 0.946 80.6 52.5 -68.4 -52.0 19.8 -13.3 12.3 72 37 H S T 5S+ 0 0 90 36,-0.4 -1,-0.2 1,-0.4 2,-0.1 -0.900 123.9 16.5-138.3 109.0 16.3 -13.1 10.7 73 37AH P T 5S- 0 0 68 0, 0.0 2,-1.1 0, 0.0 -1,-0.4 0.569 101.2-122.2 -77.1 159.7 16.5 -13.0 7.8 74 38 H Q T 5 + 0 0 83 -3,-0.2 2,-0.3 -2,-0.1 -3,-0.2 -0.557 59.3 143.7 -71.1 101.9 20.0 -14.3 7.5 75 39 H E E < -K 70 0C 18 -2,-1.1 -5,-3.1 -5,-1.0 2,-0.4 -0.957 58.7 -99.7-142.2 161.0 21.6 -11.4 5.6 76 40 H L E +K 69 0C 16 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.657 38.8 174.7 -77.7 129.4 24.7 -9.3 5.1 77 41 H L E - 0 0 1 -9,-2.7 555,-1.7 1,-0.5 2,-0.3 0.824 52.7 -47.1-100.1 -65.9 24.1 -6.0 7.0 78 42 H b E -K 68 0C 0 -10,-0.8 -10,-2.8 553,-0.2 -1,-0.5 -0.901 55.3 -97.3-157.7-177.9 27.3 -4.0 6.8 79 43 H G E +K 67 0C 1 176,-2.8 12,-0.3 -2,-0.3 2,-0.3 -0.288 38.5 171.5-101.1-177.4 31.0 -4.4 7.2 80 44 H A E -K 66 0C 0 -14,-1.2 -14,-2.1 10,-0.1 2,-0.3 -0.935 22.6-112.8-174.2-175.2 33.0 -3.6 10.4 81 45 H S E -KM 65 89C 0 8,-1.7 8,-2.4 -2,-0.3 2,-0.6 -0.999 13.0-126.1-146.9 146.8 36.5 -4.0 11.8 82 46 H L E + M 0 88C 0 -18,-1.9 86,-1.8 -2,-0.3 6,-0.2 -0.767 24.6 173.4 -90.4 117.2 38.3 -5.8 14.6 83 47 H I S S- 0 0 2 4,-2.3 2,-0.2 -2,-0.6 5,-0.2 0.618 70.0 -13.4 -99.2 -11.8 40.3 -3.4 16.8 84 48 H S S S- 0 0 0 3,-1.1 -66,-0.2 -66,-0.1 -68,-0.1 -0.876 90.8 -72.0-163.3-169.6 41.3 -6.0 19.5 85 49 H D S S+ 0 0 17 -68,-2.1 74,-2.3 -2,-0.2 -69,-0.1 0.665 130.0 23.3 -74.5 -13.6 40.3 -9.5 20.6 86 50 H R S S+ 0 0 67 -71,-0.6 69,-3.0 -69,-0.2 2,-0.4 0.500 107.9 77.9-128.7 -5.9 37.0 -8.3 22.0 87 51 H W E - N 0 154C 0 -72,-0.2 -4,-2.3 67,-0.2 -3,-1.1 -0.907 47.0-174.4-116.7 140.9 36.0 -5.0 20.3 88 52 H V E -MN 82 153C 0 65,-2.4 65,-2.5 -2,-0.4 2,-0.4 -0.898 12.5-148.5-125.0 146.6 34.6 -4.3 16.9 89 53 H L E +MN 81 152C 0 -8,-2.4 -8,-1.7 -2,-0.3 2,-0.2 -0.961 26.4 153.1-121.5 136.0 34.0 -0.8 15.3 90 54 H T E - 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