==== 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 HYDROLASE/HYDROLASE INHIBITOR 30-SEP-99 1D3P . COMPND 2 MOLECULE: ALPHA-THROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR N.Y.CHIRGADZE . 290 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13296.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 174 60.0 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 26.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 1.4 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 . 20 6.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 11.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 27 9.3 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 1 0 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 0 4 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 6 A E > 0 0 100 0, 0.0 3,-1.7 0, 0.0 62,-0.0 0.000 360.0 360.0 360.0 140.7 -20.4 -2.8 18.9 2 7 A A T 3 + 0 0 88 1,-0.3 0, 0.0 0, 0.0 0, 0.0 0.891 360.0 24.8 -50.6 -51.8 -22.4 0.3 19.9 3 8 A D T > S+ 0 0 51 3,-0.0 3,-1.2 144,-0.0 -1,-0.3 -0.121 89.1 151.4-109.8 39.2 -25.8 -1.3 19.4 4 9 A a T < + 0 0 15 -3,-1.7 143,-0.2 1,-0.2 3,-0.1 -0.317 63.4 21.6 -64.4 151.0 -24.8 -4.9 20.0 5 10 A G T 3 S+ 0 0 0 141,-2.5 237,-1.4 236,-0.2 2,-0.6 0.554 91.3 113.3 70.7 8.2 -27.4 -7.2 21.4 6 11 A L < - 0 0 41 -3,-1.2 -1,-0.2 140,-0.3 235,-0.1 -0.951 61.2-141.1-115.0 110.1 -30.4 -5.1 20.4 7 12 A R > > - 0 0 0 -2,-0.6 5,-2.0 1,-0.1 3,-1.6 -0.557 6.0-139.4 -77.5 128.0 -32.4 -7.0 17.7 8 13 A P T 3 5S+ 0 0 18 0, 0.0 -1,-0.1 0, 0.0 134,-0.1 0.879 103.3 41.9 -48.3 -45.8 -33.9 -5.0 14.8 9 14 A L T 3 5S+ 0 0 36 133,-0.5 31,-0.1 30,-0.3 -2,-0.0 0.440 130.2 19.3 -86.8 -0.2 -37.2 -6.9 14.9 10 15 A F T X>>S+ 0 0 14 -3,-1.6 5,-2.3 29,-0.1 3,-1.5 0.435 125.7 28.5-130.0 -82.6 -37.6 -7.1 18.6 11 16 A E G >45S+ 0 0 27 1,-0.3 3,-1.0 3,-0.2 -5,-0.1 0.917 120.6 54.1 -52.4 -44.6 -35.8 -4.7 21.1 12 17 A K G 34 - 0 0 8 -2,-0.3 3,-0.5 1,-0.1 4,-0.4 -0.368 37.6 -91.2 -83.6 170.5 -40.2 -12.8 21.5 18 23 A K T 3 S+ 0 0 158 1,-0.2 -1,-0.1 2,-0.1 3,-0.1 0.767 115.4 17.1 -50.9 -35.7 -42.2 -15.9 22.5 19 24 A T T >> S+ 0 0 27 1,-0.1 3,-1.5 2,-0.1 4,-0.8 0.398 85.1 104.4-127.2 9.5 -40.1 -17.1 25.4 20 25 A E H <> S+ 0 0 4 -3,-0.5 4,-2.0 1,-0.3 3,-0.4 0.826 76.6 68.2 -61.9 -27.4 -37.8 -14.3 26.6 21 26 A R H 3> S+ 0 0 146 -4,-0.4 4,-2.4 1,-0.2 -1,-0.3 0.818 92.0 61.3 -57.4 -32.7 -40.1 -13.8 29.6 22 27 A E H <> S+ 0 0 49 -3,-1.5 4,-0.9 2,-0.2 -1,-0.2 0.918 105.8 45.9 -61.4 -44.9 -39.0 -17.2 30.9 23 28 A L H >X S+ 0 0 0 -4,-0.8 3,-1.3 -3,-0.4 4,-0.9 0.974 113.1 48.3 -62.2 -54.7 -35.3 -16.0 31.1 24 29 A L H >< S+ 0 0 48 -4,-2.0 3,-0.7 1,-0.3 -2,-0.2 0.850 108.0 55.4 -56.5 -37.0 -36.2 -12.7 32.8 25 30 A E H 3< S+ 0 0 136 -4,-2.4 -1,-0.3 1,-0.2 -2,-0.2 0.752 102.6 57.6 -70.3 -20.8 -38.4 -14.5 35.3 26 31 A S H << S+ 0 0 18 -3,-1.3 2,-1.7 -4,-0.9 -1,-0.2 0.724 84.6 89.0 -80.3 -19.8 -35.5 -16.8 36.3 27 32 A Y << 0 0 25 -4,-0.9 -1,-0.2 -3,-0.7 136,-0.0 -0.553 360.0 360.0 -81.7 82.1 -33.3 -13.8 37.2 28 33 A I 0 0 170 -2,-1.7 -3,-0.1 0, 0.0 -2,-0.1 -0.462 360.0 360.0 -62.2 360.0 -34.2 -13.3 40.9 29 !* 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 30 37 B I 0 0 0 0, 0.0 2,-0.5 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 135.6 -31.3 -29.0 19.5 31 38 B V B -A 222 0A 11 191,-2.7 191,-1.4 1,-0.2 143,-0.1 -0.893 360.0 -2.8-107.2 125.0 -33.3 -31.6 21.5 32 39 B E S S+ 0 0 127 -2,-0.5 -1,-0.2 141,-0.4 188,-0.1 0.829 101.1 123.3 68.4 34.3 -36.8 -30.7 22.8 33 40 B G - 0 0 28 -3,-0.3 2,-0.3 153,-0.1 153,-0.2 -0.235 53.1-121.5-106.3-161.2 -36.7 -27.1 21.5 34 41 B S E -B 185 0B 50 151,-1.9 151,-1.9 -2,-0.1 2,-0.0 -0.930 35.4 -75.1-143.4 165.6 -39.0 -25.2 19.2 35 42 B D E -B 184 0B 109 -2,-0.3 149,-0.2 149,-0.2 2,-0.1 -0.356 52.1-122.9 -60.7 138.7 -38.8 -23.4 15.9 36 43 B A - 0 0 6 147,-2.5 2,-0.2 59,-0.1 -1,-0.1 -0.465 23.5-111.6 -80.5 157.1 -37.2 -20.0 16.3 37 44 B E > - 0 0 65 -2,-0.1 3,-1.9 1,-0.1 4,-0.3 -0.546 46.6 -85.0 -83.1 155.5 -39.1 -16.8 15.3 38 45 B I T 3 S+ 0 0 87 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.396 116.4 8.8 -60.1 132.7 -37.8 -14.9 12.3 39 46 B G T 3 S+ 0 0 12 55,-0.1 -30,-0.3 2,-0.1 -1,-0.3 0.536 89.5 127.1 73.1 6.7 -35.0 -12.5 13.4 40 47 B M S < S+ 0 0 5 -3,-1.9 -2,-0.1 1,-0.3 -33,-0.1 0.765 82.9 22.1 -65.2 -31.5 -34.9 -14.0 16.9 41 48 B S > + 0 0 11 -4,-0.3 3,-1.7 102,-0.1 -1,-0.3 -0.627 67.8 168.3-137.6 76.6 -31.1 -14.7 16.9 42 49 B P T 3 S+ 0 0 2 0, 0.0 103,-1.3 0, 0.0 51,-0.2 0.623 76.4 60.2 -69.1 -9.7 -29.6 -12.4 14.2 43 50 B W T 3 S+ 0 0 2 101,-0.2 18,-2.1 103,-0.1 2,-0.2 0.471 77.1 119.6 -92.1 -5.8 -26.0 -13.2 15.5 44 51 B Q E < -J 60 0C 4 -3,-1.7 49,-0.9 16,-0.2 2,-0.3 -0.426 44.8-169.1 -66.6 129.4 -26.4 -16.9 14.7 45 52 B V E -JK 59 92C 0 14,-2.3 14,-1.2 -2,-0.2 2,-0.5 -0.904 15.7-140.7-121.8 148.0 -23.9 -18.2 12.1 46 53 B M E -JK 58 91C 0 45,-2.3 45,-2.5 -2,-0.3 2,-0.7 -0.931 8.7-148.1-109.4 127.4 -23.7 -21.4 10.2 47 54 B L E -JK 57 90C 2 10,-2.6 9,-3.0 -2,-0.5 10,-1.2 -0.876 26.7-171.2 -93.2 118.8 -20.2 -23.1 9.6 48 55 B F E -JK 55 89C 1 41,-3.0 41,-3.1 -2,-0.7 2,-0.3 -0.948 20.5-129.8-122.1 131.8 -20.6 -24.8 6.3 49 56 B R E > -JK 54 88C 75 5,-3.5 5,-1.0 -2,-0.4 39,-0.2 -0.601 11.4-144.8 -79.9 134.8 -18.2 -27.2 4.6 50 57 B K T 5S+ 0 0 34 37,-1.8 3,-0.3 -2,-0.3 -1,-0.1 0.960 80.0 41.3 -62.3 -55.7 -17.3 -26.4 1.0 51 58 B S T 5S+ 0 0 94 1,-0.5 -1,-0.3 36,-0.4 2,-0.1 -0.922 123.2 23.3-152.0 120.3 -17.0 -30.0 -0.3 52 59 B P T 5S- 0 0 85 0, 0.0 2,-0.5 0, 0.0 -1,-0.5 0.549 105.0-126.4 -70.5 148.6 -18.9 -32.0 0.4 53 60 B Q T 5 + 0 0 63 -3,-0.3 231,-0.3 -2,-0.1 2,-0.3 -0.507 53.8 140.1 -65.0 113.0 -21.3 -29.2 1.2 54 61 B E E < -J 49 0C 72 -5,-1.0 -5,-3.5 -2,-0.5 2,-0.4 -0.998 57.9 -97.9-157.5 158.5 -22.4 -29.8 4.8 55 62 B L E +J 48 0C 35 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.628 38.9 169.7 -75.6 128.8 -23.3 -28.2 8.1 56 63 B L E - 0 0 25 -9,-3.0 2,-0.3 1,-0.4 170,-0.2 0.771 54.0 -33.5-108.5 -43.1 -20.3 -28.5 10.4 57 64 B b E -J 47 0C 3 -10,-1.2 -10,-2.6 170,-0.1 -1,-0.4 -0.974 55.8 -97.7-167.9 173.8 -21.1 -26.3 13.5 58 65 B G E +J 46 0C 2 170,-3.1 12,-0.4 -2,-0.3 2,-0.3 -0.476 39.2 168.8 -97.2 175.7 -22.8 -23.3 14.8 59 66 B A E -J 45 0C 0 -14,-1.2 -14,-2.3 -2,-0.2 2,-0.3 -0.930 22.9-120.3-169.1-178.4 -21.1 -19.9 15.5 60 67 B S E -JL 44 68C 0 8,-2.1 8,-2.7 -2,-0.3 2,-0.6 -0.996 13.2-125.8-144.5 147.8 -21.9 -16.3 16.3 61 68 B L E + L 0 67C 0 -18,-2.1 86,-1.9 -2,-0.3 6,-0.2 -0.817 28.0 168.9 -93.2 122.3 -21.3 -12.8 14.9 62 69 B I - 0 0 13 4,-2.5 2,-0.3 -2,-0.6 5,-0.2 0.432 68.4 -6.7-112.1 -1.8 -19.6 -10.4 17.3 63 70 B S S S- 0 0 21 3,-0.9 -1,-0.3 85,-0.1 3,-0.2 -0.941 88.8 -78.1-172.5 177.4 -18.8 -7.6 14.9 64 71 B D S S+ 0 0 64 -2,-0.3 74,-1.8 1,-0.2 72,-0.1 0.719 129.3 23.2 -65.5 -20.0 -18.9 -6.8 11.2 65 72 B R S S+ 0 0 58 72,-0.2 69,-2.3 1,-0.1 2,-0.4 0.409 108.5 79.1-126.8 3.2 -15.7 -8.9 10.6 66 73 B W E - M 0 133C 19 -3,-0.2 -4,-2.5 67,-0.2 -3,-0.9 -0.956 47.1-171.6-124.5 133.0 -15.4 -11.4 13.5 67 74 B V E -LM 61 132C 0 65,-2.3 65,-2.1 -2,-0.4 2,-0.4 -0.941 12.3-149.5-117.5 137.6 -17.1 -14.7 14.2 68 75 B L E +LM 60 131C 0 -8,-2.7 -8,-2.1 -2,-0.4 2,-0.2 -0.870 29.8 145.5-107.8 138.5 -16.8 -16.7 17.4 69 76 B T E - M 0 130C 0 61,-2.3 61,-2.2 -2,-0.4 2,-0.4 -0.873 50.1 -76.1-154.2-176.1 -17.0 -20.5 17.6 70 77 B A > - 0 0 0 -12,-0.4 3,-1.5 -2,-0.2 4,-0.5 -0.773 31.6-135.0 -94.5 139.5 -15.6 -23.5 19.4 71 78 B A G >> S+ 0 0 0 -2,-0.4 4,-3.0 1,-0.3 3,-1.9 0.861 101.9 66.5 -60.2 -35.7 -12.1 -24.7 18.5 72 79 B H G 34 S+ 0 0 17 1,-0.3 -1,-0.3 2,-0.2 9,-0.0 0.718 90.6 66.0 -61.5 -16.4 -13.1 -28.3 18.3 73 80 B b G <4 S+ 0 0 3 -3,-1.5 -1,-0.3 1,-0.1 -2,-0.2 0.801 116.0 26.4 -72.4 -29.2 -15.2 -27.4 15.3 74 81 B L T <4 S+ 0 0 1 -3,-1.9 9,-2.5 -4,-0.5 2,-0.4 0.795 130.8 30.0-100.8 -37.6 -12.0 -26.6 13.4 75 82 B L E < +P 82 0D 34 -4,-3.0 -1,-0.3 7,-0.2 7,-0.2 -0.962 56.5 134.1-135.9 117.0 -9.4 -28.8 15.2 76 83 B Y E > > -P 81 0D 48 5,-2.8 3,-1.9 -2,-0.4 5,-1.8 -0.536 24.7-170.9-159.6 86.3 -9.8 -32.2 16.9 77 84 B P G > 5S+ 0 0 49 0, 0.0 3,-3.0 0, 0.0 -1,-0.1 0.814 80.6 68.8 -47.7 -43.8 -7.2 -34.8 15.9 78 85 B P G 3 5S+ 0 0 68 0, 0.0 44,-0.0 0, 0.0 43,-0.0 0.802 110.6 36.2 -51.4 -28.1 -8.9 -37.7 17.6 79 86 B W G < 5S- 0 0 182 -3,-1.9 3,-0.1 2,-0.1 0, 0.0 0.066 119.1-110.1-110.4 21.2 -11.6 -37.4 14.9 80 87 B D T < 5 + 0 0 157 -3,-3.0 2,-0.6 1,-0.2 -5,-0.0 0.817 67.7 151.1 53.6 37.8 -9.2 -36.5 12.2 81 88 B K E < +P 76 0D 48 -5,-1.8 -5,-2.8 -9,-0.0 -1,-0.2 -0.876 5.1 140.1-104.8 121.5 -10.6 -33.0 12.1 82 89 B N E -P 75 0D 112 -2,-0.6 -7,-0.2 -7,-0.2 2,-0.2 -0.483 23.5-179.7-160.5 82.4 -8.3 -30.1 11.0 83 90 B F - 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