==== 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) 31-JAN-96 1VIT . COMPND 2 MOLECULE: EPSILON THROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR J.VITALI,B.F.P.EDWARDS . 620 7 8 6 2 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 29032.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 377 60.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 0.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 147 23.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.3 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 . 4 0.6 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 . 75 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 65 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 50 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 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 3 0 2 2 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 . 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 7 1 7 9 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 ANTIPARALLEL BRIDGES PER LADDER . 2 0 2 0 0 1 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 1HL T 0 0 185 0, 0.0 3,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-175.7 25.9 43.4 79.2 2 1GL F - 0 0 103 1,-0.5 2,-0.2 6,-0.0 0, 0.0 0.638 360.0 -69.3 -91.7 -21.0 29.5 42.0 79.0 3 1FL G - 0 0 12 3,-0.1 -1,-0.5 5,-0.1 0, 0.0 -0.810 42.3 -88.9 150.1 172.6 28.1 38.6 78.0 4 1EL A S S- 0 0 72 -2,-0.2 68,-0.4 -3,-0.1 -1,-0.0 -0.014 88.0 -75.6 -98.2 26.4 26.2 35.7 79.3 5 1DL G S >> S+ 0 0 9 66,-0.1 3,-2.8 67,-0.1 4,-1.1 -0.071 94.3 144.3 101.3 -25.1 29.5 34.2 80.4 6 1CL E T 34 S- 0 0 159 1,-0.3 -3,-0.1 2,-0.2 0, 0.0 0.487 88.2 -18.2 -8.3 -60.8 30.0 33.3 76.7 7 1BL A T 34 S+ 0 0 56 149,-0.0 -1,-0.3 4,-0.0 149,-0.1 -0.143 123.6 86.3-151.8 34.6 33.8 33.9 76.8 8 1AL D T X4 + 0 0 35 -3,-2.8 3,-0.9 147,-0.1 -2,-0.2 0.170 64.5 117.5-119.1 5.8 34.0 36.0 79.9 9 1 L a T 3< + 0 0 18 -4,-1.1 146,-0.2 1,-0.2 147,-0.1 -0.235 65.6 31.6 -70.8 164.6 34.3 32.9 82.1 10 2 L G T 3 S+ 0 0 0 144,-2.3 2,-1.4 245,-0.2 -1,-0.2 0.259 88.0 116.9 71.6 -15.2 37.3 32.1 84.1 11 3 L L < - 0 0 37 -3,-0.9 -1,-0.2 143,-0.2 244,-0.1 -0.627 61.8-145.5 -91.7 84.6 37.8 35.9 84.6 12 4 L R > > - 0 0 0 -2,-1.4 5,-2.5 1,-0.1 3,-1.5 -0.212 4.0-145.2 -51.2 124.1 37.4 36.4 88.3 13 5 L P T 3 5S+ 0 0 21 0, 0.0 -1,-0.1 0, 0.0 138,-0.1 0.864 100.0 44.7 -58.5 -43.9 35.7 39.7 89.3 14 6 L L T 3 5S+ 0 0 34 136,-0.5 -2,-0.1 33,-0.3 34,-0.1 0.407 133.0 13.8 -85.5 4.9 37.8 40.2 92.4 15 7 L F T X >S+ 0 0 10 -3,-1.5 3,-1.6 32,-0.1 5,-1.4 0.345 125.6 34.1-137.2 -86.4 41.0 39.2 90.7 16 8 L E G > 5S+ 0 0 23 1,-0.3 3,-0.9 2,-0.2 -5,-0.1 0.854 125.8 43.9 -48.2 -43.2 41.5 39.0 86.9 17 9 L K G 3 > - 0 0 2 -2,-0.1 3,-1.0 1,-0.1 4,-0.6 -0.669 25.2-106.2-102.4 161.5 46.0 35.5 94.4 23 14AL Q T 34 S+ 0 0 108 1,-0.2 3,-0.2 -2,-0.2 4,-0.1 0.833 118.2 31.7 -50.5 -40.4 48.3 34.1 97.1 24 14BL T T >> S+ 0 0 13 1,-0.1 3,-0.8 2,-0.1 4,-0.7 0.473 91.0 98.5-103.7 3.9 48.8 30.7 95.5 25 14CL E H X> S+ 0 0 0 -3,-1.0 3,-1.7 1,-0.2 4,-1.0 0.921 76.9 57.1 -53.8 -55.9 48.5 31.7 91.8 26 14DL K H 3X S+ 0 0 86 -4,-0.6 4,-2.7 1,-0.3 -1,-0.2 0.761 93.7 69.9 -48.6 -33.0 52.2 31.8 91.0 27 14EL E H <> S+ 0 0 50 -3,-0.8 4,-1.3 1,-0.2 -1,-0.3 0.905 100.1 48.2 -54.4 -42.6 52.6 28.2 92.2 28 14FL L H XX S+ 0 0 0 -3,-1.7 4,-1.3 -4,-0.7 3,-0.7 0.964 113.7 42.0 -62.8 -59.6 50.6 27.2 89.1 29 14GL F H 3< S+ 0 0 54 -4,-1.0 4,-0.4 1,-0.3 3,-0.3 0.875 109.9 59.7 -58.4 -37.1 52.5 29.2 86.4 30 14HL E H >< S+ 0 0 154 -4,-2.7 3,-0.6 1,-0.2 -1,-0.3 0.846 106.9 49.1 -58.7 -36.4 55.8 28.3 88.1 31 14IL S H << S+ 0 0 16 -4,-1.3 -1,-0.2 -3,-0.7 -2,-0.2 0.781 97.5 63.9 -77.0 -30.2 54.9 24.6 87.5 32 14JL Y T 3< S- 0 0 8 -4,-1.3 2,-3.2 -3,-0.3 -1,-0.2 0.532 88.8-156.3 -70.4 -5.9 54.0 24.9 83.7 33 14KL I < + 0 0 141 -3,-0.6 2,-0.4 -4,-0.4 -1,-0.2 -0.241 59.2 104.6 64.8 -58.7 57.7 25.8 83.3 34 14LL E - 0 0 131 -2,-3.2 2,-0.1 -3,-0.1 -2,-0.1 -0.385 55.0-171.6 -59.4 108.8 57.1 27.8 80.0 35 14ML G 0 0 53 -2,-0.4 -1,-0.0 1,-0.1 -5,-0.0 -0.351 360.0 360.0 -94.4 177.6 57.3 31.4 80.9 36 15 L R 0 0 201 -2,-0.1 -1,-0.1 215,-0.0 -2,-0.0 0.701 360.0 360.0-110.8 360.0 56.6 34.5 78.8 37 !* 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 38 16 H I 0 0 2 0, 0.0 3,-0.5 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 135.7 40.7 19.3 101.8 39 17 H V B -A 236 0A 12 197,-2.7 197,-1.6 1,-0.2 143,-0.1 -0.746 360.0 -1.6 -86.9 123.1 43.9 17.8 103.3 40 18 H E S S+ 0 0 116 -2,-0.5 2,-0.2 141,-0.4 -1,-0.2 0.932 97.4 132.6 65.2 53.6 47.0 20.1 103.6 41 19 H G - 0 0 23 -3,-0.5 159,-0.2 159,-0.1 -1,-0.2 -0.726 50.2-118.1-127.1 175.2 45.6 23.3 102.1 42 20 H Q E -B 199 0B 69 157,-2.3 157,-2.6 -2,-0.2 2,-0.5 -0.498 43.0 -83.1-103.8 176.2 45.3 27.0 102.8 43 21 H D E -B 198 0B 89 155,-0.2 155,-0.2 -2,-0.2 154,-0.1 -0.697 46.5-120.1 -86.8 126.5 42.3 29.3 103.3 44 22 H A - 0 0 6 153,-2.8 2,-0.1 -2,-0.5 153,-0.1 -0.305 28.5-115.4 -61.3 149.7 40.7 30.4 100.1 45 23 H E > - 0 0 47 1,-0.1 3,-1.5 2,-0.0 2,-0.7 -0.357 40.6 -83.7 -82.6 164.8 40.5 34.2 99.6 46 24 H V T 3 S+ 0 0 84 1,-0.3 -1,-0.1 2,-0.1 57,-0.0 -0.645 121.0 4.3 -72.2 113.7 37.2 36.0 99.4 47 25 H G T 3 S+ 0 0 10 -2,-0.7 -33,-0.3 2,-0.1 -1,-0.3 0.407 89.3 131.8 91.6 0.9 36.2 35.5 95.8 48 26 H L S < S+ 0 0 3 -3,-1.5 -2,-0.1 1,-0.3 -36,-0.1 0.690 82.0 25.2 -57.7 -22.6 39.1 33.2 95.0 49 27 H S > + 0 0 13 -4,-0.3 3,-2.0 1,-0.1 -1,-0.3 -0.464 63.8 174.5-147.2 75.9 36.7 30.8 93.3 50 28 H P T 3 S+ 0 0 2 0, 0.0 103,-2.4 0, 0.0 51,-0.1 0.488 77.9 62.6 -59.8 -4.2 33.5 32.3 92.0 51 29 H W T 3 S+ 0 0 3 101,-0.2 18,-1.7 103,-0.1 104,-0.2 0.384 72.5 119.8-104.7 2.6 32.4 29.0 90.5 52 30 H Q E < +J 68 0C 7 -3,-2.0 49,-1.1 99,-0.2 2,-0.3 -0.388 36.2 177.9 -70.2 143.6 32.2 27.0 93.6 53 31 H V E -JK 67 100C 0 14,-1.4 14,-2.9 47,-0.2 2,-0.5 -0.978 17.7-147.1-142.1 144.9 28.8 25.5 94.4 54 32 H M E -JK 66 99C 1 45,-2.2 45,-1.4 -2,-0.3 2,-1.0 -0.961 13.4-137.1-124.5 113.7 27.8 23.3 97.3 55 33 H L E -JK 65 98C 0 10,-1.8 9,-3.0 -2,-0.5 10,-1.1 -0.609 32.0-166.6 -66.6 101.0 25.1 20.6 96.9 56 34 H F E -JK 63 97C 0 41,-2.8 41,-1.6 -2,-1.0 2,-0.4 -0.680 16.2-128.3 -92.1 147.6 23.3 21.1 100.2 57 35 H R E - K 0 96C 71 5,-2.2 39,-0.2 -2,-0.3 5,-0.2 -0.794 9.3-147.7 -94.9 140.1 20.8 18.6 101.4 58 36 H K S S+ 0 0 29 37,-1.8 -1,-0.2 -2,-0.4 3,-0.1 0.993 78.2 39.3 -70.6 -66.4 17.4 20.0 102.4 59 36AH S S S+ 0 0 110 1,-0.4 -1,-0.3 36,-0.2 2,-0.1 -0.959 126.2 22.8-140.2 119.8 16.4 17.7 105.2 60 37 H P S S- 0 0 73 0, 0.0 2,-1.1 0, 0.0 -1,-0.4 0.527 102.6-132.3 -72.6 150.2 18.4 16.8 107.0 61 38 H Q + 0 0 60 -2,-0.1 2,-0.3 -3,-0.1 242,-0.2 -0.596 51.3 137.5 -74.8 100.2 20.4 19.9 106.1 62 39 H E - 0 0 22 -2,-1.1 -5,-2.2 -5,-0.2 2,-0.5 -0.977 59.5 -97.4-142.0 154.0 23.9 18.7 105.4 63 40 H L E +J 56 0C 2 236,-0.3 -7,-0.2 -2,-0.3 236,-0.1 -0.630 37.5 175.7 -75.0 122.7 26.7 19.3 102.8 64 41 H L E - 0 0 0 -9,-3.0 2,-0.3 -2,-0.5 -1,-0.2 0.914 55.7 -37.3 -89.7 -61.2 26.6 16.6 100.2 65 42 H b E -J 55 0C 1 -10,-1.1 -10,-1.8 176,-0.1 -1,-0.4 -0.868 56.1 -96.7-153.5-179.3 29.2 17.6 97.7 66 43 H G E -J 54 0C 2 176,-3.3 12,-0.3 -2,-0.3 -12,-0.3 -0.616 38.0-175.0-101.8 163.5 30.9 20.5 95.9 67 44 H A E -J 53 0C 0 -14,-2.9 -14,-1.4 -2,-0.2 2,-0.4 -0.864 16.3-125.2-146.8-176.2 29.9 21.6 92.4 68 45 H S E -JL 52 76C 0 8,-1.7 8,-2.9 -2,-0.3 2,-0.6 -1.000 12.6-132.4-145.2 139.9 30.9 24.0 89.7 69 46 H L E + L 0 75C 0 -18,-1.7 86,-2.6 -2,-0.4 6,-0.2 -0.824 29.4 162.1 -94.7 116.9 29.1 26.8 87.7 70 47 H I S S+ 0 0 11 4,-1.5 2,-0.3 -2,-0.6 5,-0.1 0.548 72.7 3.8-108.2 -12.0 29.6 26.7 83.9 71 48 H S S S- 0 0 20 3,-1.1 3,-0.4 -62,-0.0 -1,-0.2 -0.891 88.7 -89.9-156.4 178.5 26.7 28.9 82.9 72 49 H D S S+ 0 0 40 -68,-0.4 74,-1.6 -2,-0.3 72,-0.1 0.626 127.2 27.2 -76.1 -9.1 24.0 30.9 84.8 73 50 H R S S+ 0 0 96 72,-0.2 69,-2.8 1,-0.1 2,-0.4 0.312 107.5 77.4-134.6 11.7 21.7 27.8 84.7 74 51 H W E - M 0 141C 19 -3,-0.4 -4,-1.5 67,-0.2 -3,-1.1 -0.983 50.0-172.6-129.1 134.5 24.0 24.8 84.6 75 52 H V E -LM 69 140C 0 65,-2.1 65,-2.2 -2,-0.4 2,-0.4 -0.981 13.4-145.0-132.1 123.3 26.0 23.2 87.5 76 53 H L E +LM 68 139C 0 -8,-2.9 -8,-1.7 -2,-0.4 2,-0.2 -0.683 28.8 152.0 -91.6 136.5 28.6 20.4 87.1 77 54 H T E - M 0 138C 0 61,-2.6 61,-2.5 -2,-0.4 2,-0.5 -0.802 48.3 -80.2-145.2-177.4 29.1 17.7 89.7 78 55 H A > - 0 0 0 -12,-0.3 3,-2.9 59,-0.2 59,-0.3 -0.850 36.7-127.9 -96.2 127.7 30.3 14.0 90.0 79 56 H A G >> S+ 0 0 0 -2,-0.5 4,-2.5 1,-0.3 3,-0.8 0.616 104.4 64.3 -48.4 -19.3 27.6 11.4 89.2 80 57 H H G 34 S+ 0 0 26 1,-0.2 -1,-0.3 2,-0.2 9,-0.1 0.561 86.4 70.5 -82.6 -13.2 28.1 9.6 92.5 81 58 H b G <4 S+ 0 0 0 -3,-2.9 -1,-0.2 1,-0.1 -2,-0.2 0.479 117.5 22.2 -78.3 -6.3 26.9 12.6 94.5 82 59 H L T <4 S+ 0 0 2 -3,-0.8 9,-1.6 -4,-0.3 2,-0.5 0.608 128.9 39.4-126.5 -41.7 23.5 11.8 93.1 83 60 H L E < +P 90 0D 35 -4,-2.5 7,-0.2 7,-0.2 -1,-0.2 -0.867 60.0 133.4-123.5 100.1 23.5 8.1 92.1 84 60AH Y E > -P 89 0D 57 5,-2.0 5,-2.5 -2,-0.5 3,-0.4 -0.578 25.1-174.0-143.4 83.1 25.3 5.5 94.2 85 60BH P T > 5S+ 0 0 52 0, 0.0 3,-2.4 0, 0.0 -1,-0.1 0.805 82.5 63.2 -43.3 -43.8 23.3 2.3 94.9 86 60CH P T 3 5S+ 0 0 74 0, 0.0 2,-0.1 0, 0.0 -2,-0.0 0.967 112.1 35.0 -48.4 -60.6 26.0 0.9 97.3 87 60DH W T 3 5S- 0 0 139 -3,-0.4 3,-0.1 1,-0.1 -3,-0.1 0.035 121.8-111.4 -81.3 27.9 25.5 3.8 99.7 88 60EH D T < 5 + 0 0 142 -3,-2.4 2,-0.3 1,-0.2 -1,-0.1 0.625 62.1 167.6 49.4 19.1 21.8 3.6 98.7 89 60FH K E < +P 84 0D 21 -5,-2.5 -5,-2.0 -9,-0.1 -1,-0.2 -0.438 16.0 130.8 -70.7 125.9 22.3 7.0 97.0 90 60GH N E -P 83 0D 109 -2,-0.3 -7,-0.2 -7,-0.2 2,-0.1 -0.441 31.4-172.1-173.7 83.5 19.6 8.2 94.6 91 60HH F - 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