==== 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 25-JUL-94 1HDT . COMPND 2 MOLECULE: ALPHA-THROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR L.TABERNERO,J.SACK . 304 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14021.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 189 62.2 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 . 80 26.3 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 . 3 1.0 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 . 1 0.3 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 . 29 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 36 11.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 25 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 2.3 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 0 3 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 . 7 4 1 4 2 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 1 1 0 0 0 0 1 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 1EL S 0 0 68 0, 0.0 2,-0.9 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 78.4 38.9 33.4 17.9 2 1DL G + 0 0 44 1,-0.2 67,-0.8 2,-0.1 69,-0.1 -0.296 360.0 114.8 -51.1 92.2 40.8 36.0 19.9 3 1CL E + 0 0 77 -2,-0.9 2,-3.2 65,-0.1 -1,-0.2 0.646 30.4 169.0-128.4 -51.5 38.1 36.6 22.5 4 1BL A S S+ 0 0 80 -3,-0.4 -2,-0.1 1,-0.2 -1,-0.0 -0.137 85.2 32.5 59.7 -46.8 39.1 35.4 26.1 5 1AL D S > S+ 0 0 60 -2,-3.2 3,-1.4 3,-0.1 -1,-0.2 -0.191 86.2 166.7-130.5 42.7 36.1 37.0 27.8 6 1 L a T 3 + 0 0 7 1,-0.2 146,-0.2 146,-0.1 3,-0.1 -0.029 59.8 28.8 -54.4 161.6 33.4 36.7 25.1 7 2 L G T 3 S+ 0 0 0 144,-1.6 246,-1.2 245,-0.2 2,-0.7 0.350 91.0 117.3 67.9 -5.5 29.8 37.3 25.9 8 3 L L < - 0 0 33 -3,-1.4 -1,-0.2 143,-0.2 244,-0.1 -0.845 56.4-148.2 -97.9 105.9 30.7 39.7 28.6 9 4 L R > > - 0 0 0 -2,-0.7 5,-2.8 1,-0.1 3,-0.9 -0.490 8.5-142.5 -75.0 136.7 29.5 43.3 28.0 10 5 L P T 3 5S+ 0 0 23 0, 0.0 -1,-0.1 0, 0.0 137,-0.1 0.814 98.8 49.8 -65.4 -31.5 31.6 46.1 29.4 11 6 L L T 3 5S+ 0 0 26 33,-0.4 -2,-0.0 136,-0.3 34,-0.0 0.145 128.5 9.5 -96.6 16.7 28.6 48.2 30.4 12 7 L F T X >S+ 0 0 13 -3,-0.9 5,-2.2 32,-0.0 3,-1.7 0.010 128.9 35.3-149.5 -85.3 26.5 45.6 32.3 13 8 L E G > 5S+ 0 0 16 1,-0.3 3,-1.5 3,-0.3 -5,-0.1 0.863 122.2 47.4 -46.2 -52.7 28.1 42.2 33.1 14 9 L K G 3 - 0 0 4 -2,-0.2 3,-0.9 26,-0.0 4,-0.4 -0.778 34.7 -90.4-120.7 163.9 19.1 45.8 31.1 20 14AL K T 3 S+ 0 0 113 -2,-0.3 -1,-0.0 1,-0.2 -2,-0.0 0.590 122.9 16.7 -42.9 -17.4 15.4 46.7 30.4 21 14BL T T >> S+ 0 0 28 2,-0.0 3,-1.7 3,-0.0 4,-1.2 0.456 87.0 106.7-142.3 4.9 14.7 43.1 29.5 22 14CL E H X> S+ 0 0 12 -3,-0.9 4,-1.4 1,-0.3 3,-1.1 0.948 81.3 55.7 -50.2 -60.9 17.4 40.6 30.7 23 14DL R H 34 S+ 0 0 168 -4,-0.4 4,-0.4 1,-0.3 -1,-0.3 0.608 100.0 62.7 -49.9 -16.2 15.3 39.2 33.6 24 14EL E H X> S+ 0 0 68 -3,-1.7 3,-0.9 2,-0.2 4,-0.8 0.953 108.3 41.0 -73.0 -50.0 12.6 38.3 31.0 25 14FL L H XX S+ 0 0 1 -4,-1.2 3,-3.5 -3,-1.1 4,-0.6 0.980 115.2 50.2 -55.1 -68.1 15.1 36.0 29.3 26 14GL L H 3< S+ 0 0 40 -4,-1.4 -1,-0.3 1,-0.3 -2,-0.2 0.552 110.4 51.9 -49.8 -13.0 16.4 34.7 32.6 27 14HL E H <4 S+ 0 0 73 -3,-0.9 -1,-0.3 -4,-0.4 -2,-0.2 0.553 92.7 72.4-100.6 -11.8 12.9 34.0 33.7 28 14IL S H << + 0 0 20 -3,-3.5 2,-3.8 -4,-0.8 -2,-0.2 0.699 68.0 93.6 -71.8 -26.4 11.9 32.0 30.5 29 14JL Y S < S- 0 0 31 -4,-0.6 2,-2.6 1,-0.2 -1,-0.2 -0.354 127.7 -76.4 -68.9 67.5 14.0 29.2 31.7 30 14KL I S S- 0 0 136 -2,-3.8 2,-0.3 137,-0.1 -1,-0.2 -0.366 108.0 -1.2 65.0 -56.1 10.7 27.9 33.3 31 14LL D - 0 0 68 -2,-2.6 -3,-0.1 -5,-0.2 -2,-0.1 -0.999 45.3-138.7-162.5 156.0 10.8 30.4 36.1 32 14ML G 0 0 38 -2,-0.3 -1,-0.1 -5,-0.2 -4,-0.1 0.672 360.0 360.0 -81.3 -23.6 12.6 33.2 37.9 33 15 L R 0 0 266 -6,-0.1 -2,-0.1 -3,-0.1 -3,-0.0 0.826 360.0 360.0-102.7 360.0 11.8 31.7 41.3 34 !* 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 35 16 H I > 0 0 1 0, 0.0 3,-0.7 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 112.1 12.3 44.1 13.8 36 17 H V B 3 -A 233 0A 10 197,-0.9 197,-1.1 1,-0.2 143,-0.1 -0.616 360.0 -6.4 -78.5 141.9 8.5 44.2 14.1 37 18 H E T 3 S+ 0 0 149 141,-0.6 -1,-0.2 -2,-0.3 194,-0.1 0.872 101.3 137.3 39.8 48.1 7.0 45.5 17.3 38 19 H G < - 0 0 31 -3,-0.7 2,-0.3 159,-0.1 159,-0.2 -0.004 48.7-116.3 -96.5-151.2 10.4 45.7 19.0 39 20 H S E -B 196 0B 42 157,-1.4 157,-3.1 -2,-0.1 2,-0.1 -0.978 32.4 -89.9-150.0 154.6 12.0 48.3 21.2 40 21 H D E -B 195 0B 81 -2,-0.3 155,-0.2 155,-0.2 154,-0.1 -0.473 44.5-129.1 -70.4 142.4 15.0 50.6 20.9 41 22 H A - 0 0 12 153,-3.0 2,-0.3 59,-0.1 -1,-0.1 0.319 20.3-118.2 -67.3-152.8 18.2 49.1 22.2 42 23 H E > - 0 0 52 -23,-0.0 3,-1.4 0, 0.0 4,-0.2 -0.912 40.9 -74.0-146.7 163.0 20.5 50.8 24.7 43 24 H I T 3 S+ 0 0 81 -2,-0.3 57,-0.1 1,-0.2 105,-0.0 -0.455 116.5 0.3 -66.2 135.7 24.0 51.8 24.4 44 25 H G T 3 S+ 0 0 10 54,-0.1 -33,-0.4 2,-0.1 -1,-0.2 0.574 88.0 129.5 62.4 17.6 26.4 48.8 24.6 45 26 H M S < S+ 0 0 2 -3,-1.4 -1,-0.1 1,-0.3 -2,-0.1 0.625 86.1 17.0 -74.6 -15.4 23.5 46.3 25.0 46 27 H S > + 0 0 15 -4,-0.2 3,-1.7 102,-0.1 -1,-0.3 -0.541 67.2 175.2-156.7 72.9 24.9 44.1 22.1 47 28 H P T 3 S+ 0 0 4 0, 0.0 103,-2.8 0, 0.0 99,-0.1 0.342 77.4 62.1 -67.1 9.3 28.5 45.1 21.4 48 29 H W T 3 + 0 0 3 101,-0.2 18,-2.4 103,-0.1 2,-0.3 0.535 69.2 111.6-111.1 -11.7 28.7 42.2 18.9 49 30 H Q B < -K 65 0C 7 -3,-1.7 49,-0.7 16,-0.2 50,-0.2 -0.520 50.6-167.7 -66.7 124.4 26.1 43.3 16.4 50 31 H V E -O 97 0D 0 14,-0.7 14,-0.5 -2,-0.3 2,-0.5 -0.615 14.0-130.5-109.0 165.5 27.9 44.2 13.2 51 32 H M E -O 96 0D 0 45,-0.7 45,-2.1 -2,-0.2 2,-0.8 -0.987 5.5-145.3-127.1 117.5 26.6 46.1 10.1 52 33 H L E -OP 95 62D 0 10,-3.0 9,-3.6 -2,-0.5 10,-0.7 -0.768 28.4-170.9 -80.7 109.4 27.0 44.8 6.6 53 34 H F E -OP 94 60D 4 41,-3.4 41,-2.8 -2,-0.8 2,-0.4 -0.926 16.4-143.2-113.6 125.1 27.4 48.0 4.7 54 35 H R E > -OP 93 59D 65 5,-3.3 5,-1.8 -2,-0.5 39,-0.2 -0.693 4.9-153.0 -86.3 129.9 27.4 48.3 0.9 55 36 H K T 5S+ 0 0 31 37,-0.8 -1,-0.1 -2,-0.4 38,-0.1 0.974 74.9 49.2 -64.2 -56.9 29.7 50.9 -0.6 56 36AH S T 5S+ 0 0 89 36,-0.3 2,-0.3 2,-0.1 -1,-0.2 -0.892 121.9 21.2-143.4 111.6 27.9 51.7 -3.9 57 37 H P T 5S- 0 0 65 0, 0.0 2,-0.6 0, 0.0 0, 0.0 0.600 108.5-124.9 -52.7 163.9 25.0 52.4 -3.8 58 38 H Q T 5 + 0 0 98 -2,-0.3 2,-0.3 238,-0.1 -3,-0.2 -0.851 55.7 137.5 -90.2 123.3 25.6 53.1 -0.1 59 39 H E E < -P 54 0D 65 -5,-1.8 -5,-3.3 -2,-0.6 2,-0.5 -0.988 59.7 -92.6-166.4 161.1 23.2 50.9 1.8 60 40 H L E +P 53 0D 36 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.675 35.6 177.2 -78.6 119.4 22.4 48.6 4.6 61 41 H L E - 0 0 23 -9,-3.6 2,-0.3 -2,-0.5 -1,-0.2 0.945 50.6 -66.9 -84.7 -62.4 22.9 45.0 3.5 62 42 H b E -P 52 0D 5 -10,-0.7 -10,-3.0 1,-0.1 -1,-0.4 -0.938 53.4 -71.4-170.7-171.2 22.2 43.0 6.7 63 43 H G + 0 0 2 176,-2.6 2,-0.3 -2,-0.3 178,-0.2 0.155 40.1 172.3 -87.1-166.1 23.4 42.2 10.2 64 44 H A - 0 0 0 -14,-0.5 -14,-0.7 10,-0.1 2,-0.3 -0.958 23.8-114.7 179.1-170.6 26.4 40.2 11.5 65 45 H S E -KL 49 73C 0 8,-0.7 8,-1.4 -2,-0.3 2,-0.6 -0.928 11.8-135.0-155.3 126.9 28.3 39.3 14.6 66 46 H L E + L 0 72C 0 -18,-2.4 86,-2.4 -2,-0.3 6,-0.2 -0.760 35.4 161.1 -80.1 120.5 31.8 40.0 15.9 67 47 H I + 0 0 5 4,-2.3 2,-0.3 -2,-0.6 -1,-0.2 0.520 68.8 12.3-112.6 -21.2 32.9 36.6 17.2 68 48 H S S S- 0 0 0 3,-1.6 3,-0.4 -3,-0.2 -1,-0.4 -0.873 89.7 -97.5-146.7 169.1 36.6 37.2 17.3 69 49 H D S S+ 0 0 40 -67,-0.8 74,-2.0 -2,-0.3 -66,-0.1 0.797 126.5 24.1 -65.7 -22.6 38.6 40.5 16.9 70 50 H R S S+ 0 0 36 72,-0.2 69,-1.5 222,-0.1 2,-0.4 0.240 111.6 77.4-127.9 16.1 39.1 39.6 13.3 71 51 H W E - M 0 138C 2 -3,-0.4 -4,-2.3 67,-0.2 -3,-1.6 -0.985 50.9-175.4-134.6 128.5 36.2 37.3 12.4 72 52 H V E -LM 66 137C 0 65,-1.9 65,-1.9 -2,-0.4 2,-0.3 -0.743 14.3-140.9-116.1 163.1 32.6 38.3 11.7 73 53 H L E +LM 65 136C 1 -8,-1.4 -8,-0.7 -2,-0.3 2,-0.3 -0.957 24.9 158.5-129.0 146.7 29.6 36.0 11.1 74 54 H T E - M 0 135C 0 61,-2.9 61,-2.3 -2,-0.3 -10,-0.1 -0.970 44.1 -86.3-160.6 165.7 26.6 36.3 8.8 75 55 H A > - 0 0 0 -2,-0.3 3,-0.5 59,-0.3 59,-0.3 -0.361 40.2-125.4 -67.7 153.4 23.8 34.5 6.9 76 56 H A G >> S+ 0 0 1 1,-0.2 3,-1.7 2,-0.1 4,-1.7 0.872 102.6 66.9 -73.5 -34.0 25.0 33.2 3.5 77 57 H H G 34 S+ 0 0 3 1,-0.3 -1,-0.2 2,-0.2 9,-0.0 0.564 83.8 69.9 -67.6 -9.7 22.2 35.0 1.6 78 58 H b G <4 S+ 0 0 0 -3,-0.5 -1,-0.3 1,-0.2 10,-0.2 0.727 116.3 26.7 -76.6 -20.6 23.5 38.5 2.3 79 59 H L T <4 S+ 0 0 1 -3,-1.7 9,-1.0 -4,-0.2 2,-0.4 0.653 125.3 45.5-113.8 -20.2 26.4 37.7 0.0 80 60 H L E < +R 87 0E 29 -4,-1.7 -1,-0.2 7,-0.2 7,-0.2 -0.932 51.4 133.0-135.2 117.3 24.9 35.0 -2.3 81 60AH Y E > > -R 86 0E 25 5,-2.8 3,-3.1 -2,-0.4 5,-0.6 -0.213 20.9-176.6-160.9 70.0 21.6 35.0 -4.1 82 60BH P G > 5S+ 0 0 57 0, 0.0 3,-1.9 0, 0.0 -1,-0.1 0.687 84.3 62.4 -33.8 -48.1 21.6 34.1 -7.8 83 60CH P G 3 5S+ 0 0 73 0, 0.0 44,-0.0 0, 0.0 -2,-0.0 0.508 117.9 30.9 -62.6 -4.5 17.8 34.7 -8.2 84 60DH W G < 5S- 0 0 133 -3,-3.1 -3,-0.0 2,-0.1 0, 0.0 -0.036 114.2-109.9-137.7 16.1 18.5 38.4 -7.3 85 60EH D T < 5 + 0 0 152 -3,-1.9 2,-0.6 1,-0.2 -5,-0.0 0.794 63.1 149.9 56.7 34.0 22.0 38.8 -8.7 86 60FH K E < +R 81 0E 32 -5,-0.6 -5,-2.8 1,-0.1 -1,-0.2 -0.896 6.9 135.3-100.3 126.4 23.9 39.1 -5.3 87 60GH N E -R 80 0E 120 -2,-0.6 -7,-0.2 -7,-0.2 -8,-0.1 -0.323 33.7-173.5-163.4 59.8 27.4 37.8 -5.4 88 60HH F - 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