==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER COMPLEX (BLOOD COAGULATION/INHIBITOR) 16-SEP-97 1AVG . COMPND 2 MOLECULE: THROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR P.FUENTES-PRIOR,R.HUBER,W.BODE . 442 3 7 6 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19991.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 278 62.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 3.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 115 26.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 2 0.5 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 . 49 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 43 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 31 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.1 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 2 1 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 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 PARALLEL BRIDGES PER LADDER . 5 4 1 3 5 3 1 0 1 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 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 1ML F 0 0 101 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -44.0 21.4 9.3 62.8 2 1LL F - 0 0 17 1,-0.2 291,-0.0 6,-0.0 0, 0.0 -0.714 360.0-131.5-108.4 159.7 21.1 11.6 65.8 3 1KL N - 0 0 67 -2,-0.3 -1,-0.2 1,-0.1 294,-0.0 0.609 19.0-132.6 -75.6-122.6 22.9 11.5 69.1 4 1JL E S > S+ 0 0 125 3,-0.1 4,-1.0 7,-0.0 -1,-0.1 0.138 94.5 73.1-171.2 -25.6 20.7 11.8 72.2 5 1IL K T 4 S+ 0 0 163 2,-0.2 4,-0.1 1,-0.1 295,-0.0 0.983 118.8 17.6 -62.9 -58.2 22.6 14.4 74.1 6 1HL T T 4 S+ 0 0 15 1,-0.1 -1,-0.1 2,-0.1 291,-0.0 0.845 132.9 47.1 -82.4 -37.1 21.5 17.1 71.6 7 1GL F T 4 S- 0 0 3 1,-0.2 71,-0.6 70,-0.0 -2,-0.2 0.881 96.2-148.2 -72.8 -43.8 18.6 15.3 70.1 8 1FL G < - 0 0 3 -4,-1.0 3,-0.4 69,-0.1 -1,-0.2 -0.397 34.1 -43.1 97.8-179.4 17.0 14.1 73.3 9 1EL A S S+ 0 0 39 1,-0.2 68,-2.1 -2,-0.1 69,-0.3 -0.300 97.2 72.2 -80.1 167.2 15.0 10.9 73.9 10 1DL G > + 0 0 14 66,-0.2 3,-0.8 67,-0.1 -1,-0.2 -0.163 65.5 90.9 125.5 -43.0 12.4 9.5 71.5 11 1CL E G > S+ 0 0 62 -3,-0.4 3,-2.1 1,-0.2 -2,-0.1 0.904 82.5 55.3 -55.7 -52.9 14.1 8.1 68.4 12 1BL A G 3 S+ 0 0 92 1,-0.3 -1,-0.2 149,-0.0 -3,-0.0 0.765 122.3 31.8 -56.2 -23.3 14.7 4.5 69.4 13 1AL D G X S+ 0 0 65 -3,-0.8 3,-0.7 147,-0.1 -1,-0.3 0.035 92.4 134.3-124.0 26.9 10.9 4.2 70.1 14 1 L a T < + 0 0 9 -3,-2.1 146,-0.2 1,-0.2 147,-0.1 -0.265 58.2 28.4 -76.3 160.4 9.6 6.7 67.5 15 2 L G T 3 S+ 0 0 0 144,-2.4 246,-1.5 245,-0.2 2,-0.6 0.329 88.3 109.5 76.4 -8.6 6.6 6.0 65.2 16 3 L L < - 0 0 33 -3,-0.7 -1,-0.1 143,-0.3 244,-0.1 -0.913 61.6-141.5-104.5 116.6 4.8 3.6 67.5 17 4 L R > > - 0 0 0 -2,-0.6 5,-2.5 1,-0.1 3,-0.9 -0.620 4.2-144.0 -81.0 129.2 1.6 5.0 69.0 18 5 L P T 3 5S+ 0 0 12 0, 0.0 -1,-0.1 0, 0.0 137,-0.1 0.831 101.7 44.1 -55.8 -38.2 0.9 4.0 72.7 19 6 L L T 3 5S+ 0 0 34 136,-0.4 34,-0.1 33,-0.3 136,-0.0 0.522 130.8 16.6 -87.8 -9.7 -2.8 3.8 72.1 20 7 L F T X >S+ 0 0 12 -3,-0.9 5,-2.4 32,-0.1 3,-1.4 0.529 129.2 28.3-125.1 -83.2 -2.6 1.9 68.8 21 8 L E G > 5S+ 0 0 24 1,-0.3 3,-1.9 2,-0.2 -5,-0.1 0.949 125.9 46.9 -51.1 -52.6 0.5 0.1 67.7 22 9 L K G 3 - 0 0 2 -2,-0.4 3,-1.0 1,-0.1 4,-0.4 -0.107 35.9 -95.3 -66.0 168.3 -7.3 3.2 63.7 28 14AL Q T 3 S+ 0 0 136 1,-0.2 3,-0.1 2,-0.1 -1,-0.1 0.733 119.0 35.0 -55.4 -28.0 -10.4 3.5 61.5 29 14BL T T >> S+ 0 0 6 1,-0.1 3,-0.8 2,-0.1 4,-0.7 0.354 79.4 101.5-117.3 11.4 -8.4 4.3 58.4 30 14CL E H X> S+ 0 0 3 -3,-1.0 4,-1.8 1,-0.2 3,-1.1 0.867 77.8 64.9 -61.1 -38.9 -5.1 2.3 58.4 31 14DL K H 3> S+ 0 0 111 -4,-0.4 4,-2.4 1,-0.3 5,-0.2 0.864 94.6 60.3 -52.0 -36.9 -6.5 -0.2 56.0 32 14EL E H <> S+ 0 0 35 -3,-0.8 4,-0.8 1,-0.2 -1,-0.3 0.840 106.7 46.2 -60.9 -35.3 -6.7 2.6 53.3 33 14FL L H << S+ 0 0 1 -3,-1.1 144,-0.4 -4,-0.7 -1,-0.2 0.850 111.9 49.9 -75.3 -39.4 -3.0 3.0 53.6 34 14GL F H >< S+ 0 0 63 -4,-1.8 3,-1.4 1,-0.2 -2,-0.2 0.868 108.8 51.2 -70.0 -36.0 -2.2 -0.7 53.4 35 14HL E H >< S+ 0 0 134 -4,-2.4 3,-2.2 1,-0.3 -1,-0.2 0.795 95.9 69.8 -73.0 -22.8 -4.3 -1.3 50.3 36 14IL S T 3< S+ 0 0 19 -4,-0.8 -1,-0.3 1,-0.3 3,-0.2 0.519 91.1 64.0 -70.5 -2.0 -2.6 1.6 48.6 37 14JL Y T < S+ 0 0 36 -3,-1.4 -1,-0.3 1,-0.1 -2,-0.2 0.383 71.8 112.1 -98.9 3.0 0.4 -0.8 48.6 38 14KL I < - 0 0 133 -3,-2.2 -1,-0.1 1,-0.0 -2,-0.1 0.665 54.5-164.5 -47.7 -40.5 -1.5 -3.3 46.3 39 14LL E - 0 0 129 -3,-0.2 2,-0.2 -4,-0.1 -2,-0.1 0.925 11.4-137.9 46.1 99.2 0.6 -3.0 43.1 40 14ML G 0 0 76 1,-0.1 -1,-0.1 0, 0.0 -2,-0.0 -0.582 360.0 360.0 -80.2 144.0 -1.1 -4.4 40.0 41 15 L R 0 0 315 -2,-0.2 -1,-0.1 0, 0.0 -2,-0.0 0.151 360.0 360.0 -90.5 360.0 1.2 -6.5 37.7 42 !* 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 43 16 H I 0 0 1 0, 0.0 2,-0.5 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 131.2 -8.3 19.6 56.1 44 17 H V B -A 241 0A 9 197,-3.0 197,-1.6 1,-0.2 143,-0.1 -0.830 360.0 -0.6 -98.5 129.2 -10.7 19.3 53.1 45 18 H E S S+ 0 0 131 141,-0.6 -1,-0.2 -2,-0.5 2,-0.2 0.872 100.9 123.0 62.7 44.5 -12.8 16.2 52.9 46 19 H G - 0 0 27 -3,-0.4 2,-0.3 159,-0.1 159,-0.2 -0.545 52.6-120.0-119.5-172.7 -11.4 14.4 55.9 47 20 H Q E -B 204 0B 97 157,-2.2 157,-2.0 -2,-0.2 -3,-0.0 -0.895 37.5 -76.8-132.2 160.3 -12.9 13.0 59.1 48 21 H D E -B 203 0B 90 -2,-0.3 2,-0.3 155,-0.2 155,-0.2 -0.309 51.9-127.6 -55.1 129.8 -12.7 13.6 62.9 49 22 H A - 0 0 4 153,-3.1 153,-0.2 59,-0.1 3,-0.1 -0.611 21.5-112.9 -83.4 140.4 -9.5 11.9 64.2 50 23 H E > - 0 0 46 -2,-0.3 3,-1.7 1,-0.1 4,-0.2 -0.233 46.9 -82.5 -64.9 162.2 -9.7 9.5 67.1 51 24 H V T 3 S+ 0 0 77 1,-0.3 -1,-0.1 2,-0.1 57,-0.1 -0.433 117.8 13.4 -67.8 137.1 -8.1 10.6 70.3 52 25 H G T 3 S+ 0 0 13 55,-0.2 -33,-0.3 54,-0.2 -1,-0.3 0.609 83.1 137.9 72.6 15.3 -4.3 9.9 70.2 53 26 H L S < S+ 0 0 2 -3,-1.7 -2,-0.1 1,-0.3 -26,-0.1 0.876 82.8 11.8 -59.6 -44.2 -4.3 9.3 66.5 54 27 H S > - 0 0 10 -4,-0.2 3,-2.3 102,-0.1 -1,-0.3 -0.677 65.4-176.5-139.0 86.3 -1.1 11.2 66.0 55 28 H P T 3 S+ 0 0 3 0, 0.0 103,-2.1 0, 0.0 51,-0.1 0.421 82.8 64.9 -62.0 1.5 0.7 12.0 69.3 56 29 H W T 3 + 0 0 3 101,-0.2 18,-2.1 103,-0.1 2,-0.7 0.359 69.8 115.8-103.5 -2.2 3.3 14.0 67.3 57 30 H Q E < -J 73 0C 7 -3,-2.3 49,-0.7 16,-0.2 2,-0.3 -0.638 46.5-173.8 -72.8 112.2 0.9 16.6 66.1 58 31 H V E -JK 72 105C 0 14,-2.3 14,-1.5 -2,-0.7 2,-0.5 -0.722 15.2-139.5-104.3 156.6 2.0 19.9 67.6 59 32 H M E -JK 71 104C 0 45,-1.6 45,-2.0 -2,-0.3 2,-0.6 -0.982 7.2-140.9-121.5 124.0 0.2 23.2 67.4 60 33 H L E -JK 70 103C 0 10,-3.1 9,-2.8 -2,-0.5 10,-1.1 -0.767 30.4-174.5 -82.6 122.3 1.9 26.5 66.8 61 34 H F E -JK 68 102C 10 41,-2.3 41,-2.2 -2,-0.6 2,-0.5 -0.929 21.9-133.0-124.6 143.5 0.2 29.0 69.0 62 35 H R E > -JK 67 101C 70 5,-2.1 5,-0.7 -2,-0.4 39,-0.2 -0.835 11.3-143.6 -96.1 131.6 0.6 32.8 69.3 63 36 H K T 5S+ 0 0 16 37,-2.4 340,-0.4 -2,-0.5 3,-0.2 0.919 81.0 43.7 -58.0 -52.7 0.8 34.2 72.9 64 36AH S T 5S+ 0 0 34 36,-0.4 -1,-0.2 1,-0.4 2,-0.2 -0.852 120.5 21.3-154.4 118.4 -1.1 37.4 72.2 65 37 H P T 5S- 0 0 71 0, 0.0 -1,-0.4 0, 0.0 2,-0.3 0.501 99.9-122.9 -69.8 156.6 -3.6 37.5 70.7 66 38 H Q T 5 + 0 0 44 337,-0.3 2,-0.3 -2,-0.2 -3,-0.2 -0.585 53.7 146.2 -64.7 128.1 -4.3 33.8 71.2 67 39 H E E < -J 62 0C 81 -5,-0.7 -5,-2.1 -2,-0.3 2,-0.5 -0.943 53.6-112.1-167.0 140.1 -4.6 32.4 67.7 68 40 H L E +J 61 0C 33 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.723 35.6 175.3 -79.8 125.1 -3.7 29.1 66.0 69 41 H L E - 0 0 16 -9,-2.8 2,-0.3 -2,-0.5 -1,-0.2 0.843 51.4 -41.0 -98.8 -44.8 -0.9 29.8 63.6 70 42 H b E -J 60 0C 7 -10,-1.1 -10,-3.1 176,-0.1 -1,-0.4 -0.962 54.3 -94.3-167.4-177.2 0.2 26.4 62.2 71 43 H G E -J 59 0C 1 -2,-0.3 12,-0.4 -12,-0.2 2,-0.3 -0.502 35.2-179.6-106.0 176.4 0.8 22.7 62.8 72 44 H A E -J 58 0C 0 -14,-1.5 -14,-2.3 -2,-0.2 2,-0.4 -0.934 21.2-117.2-162.9 179.1 4.1 21.1 63.6 73 45 H S E -JL 57 81C 0 8,-2.4 8,-3.0 -2,-0.3 2,-0.7 -0.991 15.7-130.4-135.9 137.7 5.5 17.7 64.3 74 46 H L E + L 0 80C 0 -18,-2.1 86,-2.2 -2,-0.4 6,-0.2 -0.771 28.7 169.2 -88.9 115.5 7.3 16.2 67.4 75 47 H I - 0 0 3 4,-2.3 2,-0.3 -2,-0.7 5,-0.2 0.661 69.2 -9.5 -99.1 -19.2 10.5 14.5 66.4 76 48 H S S S- 0 0 0 3,-1.4 3,-0.2 -66,-0.1 -66,-0.2 -0.876 88.7 -80.3-158.9-177.5 12.0 14.0 69.8 77 49 H D S S+ 0 0 19 -68,-2.1 74,-2.4 -2,-0.3 -69,-0.1 0.616 130.1 24.9 -73.2 -9.3 11.2 15.1 73.4 78 50 H R S S+ 0 0 61 -71,-0.6 69,-1.9 -69,-0.3 2,-0.4 0.332 109.9 75.8-135.0 7.4 12.8 18.5 72.7 79 51 H W E - M 0 146C 6 -3,-0.2 -4,-2.3 67,-0.2 -3,-1.4 -0.981 50.3-176.0-128.0 132.0 12.7 19.0 68.9 80 52 H V E -LM 74 145C 1 65,-2.7 65,-3.1 -2,-0.4 2,-0.3 -0.982 13.4-146.4-128.5 134.1 9.7 20.0 66.8 81 53 H L E +LM 73 144C 0 -8,-3.0 -8,-2.4 -2,-0.4 2,-0.2 -0.803 28.9 145.0-101.7 142.4 9.6 20.3 63.0 82 54 H T E - 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