==== 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 04-AUG-93 1IHS . COMPND 2 MOLECULE: ALPHA-THROMBIN (SMALL SUBUNIT); . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR A.ZDANOV,M.CYGLER . 306 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12628.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 190 62.1 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 26.1 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 . 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 . 24 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 38 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 27 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 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 0 1 0 2 0 0 0 1 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 . 6 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 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 1DL G 0 0 130 0, 0.0 149,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-131.3 18.7 47.8 21.3 2 1CL E > - 0 0 36 147,-0.1 3,-2.6 3,-0.1 148,-0.0 0.683 360.0-166.4 106.5 62.4 15.3 47.2 19.5 3 1BL A T 3 S+ 0 0 96 1,-0.3 146,-0.0 146,-0.0 0, 0.0 0.791 88.9 31.7 -50.3 -37.7 13.3 50.3 20.3 4 1AL D T > S+ 0 0 71 144,-0.1 3,-1.3 2,-0.0 -1,-0.3 0.175 90.0 143.2-108.6 20.3 10.1 48.8 19.1 5 1 L a T < + 0 0 15 -3,-2.6 143,-0.2 1,-0.2 144,-0.1 -0.065 63.2 14.7 -63.5 151.4 10.8 45.2 20.0 6 2 L G T 3 S+ 0 0 0 141,-2.5 243,-1.4 242,-0.2 2,-0.6 0.505 89.9 114.5 69.5 4.5 8.1 43.0 21.3 7 3 L L < - 0 0 31 -3,-1.3 -1,-0.1 140,-0.3 241,-0.1 -0.948 61.7-140.3-107.6 111.6 5.1 45.1 20.3 8 4 L R > > - 0 0 0 -2,-0.6 5,-1.8 1,-0.1 3,-1.7 -0.629 5.3-138.7 -76.0 126.6 3.1 43.2 17.6 9 5 L P T 3 5S+ 0 0 15 0, 0.0 -1,-0.1 0, 0.0 134,-0.1 0.889 104.1 41.0 -45.2 -47.5 1.6 45.2 14.6 10 6 L L T 3 5S+ 0 0 33 133,-0.5 31,-0.1 30,-0.2 133,-0.0 0.471 130.3 19.7 -89.6 1.9 -1.6 43.3 14.7 11 7 L F T X>>S+ 0 0 15 -3,-1.7 5,-2.4 29,-0.1 3,-1.9 0.414 125.8 27.8-130.9 -81.6 -2.1 43.1 18.6 12 8 L E G >45S+ 0 0 27 1,-0.3 3,-1.4 3,-0.2 -5,-0.1 0.892 120.3 53.6 -56.0 -43.9 -0.3 45.6 21.0 13 9 L K G 34 - 0 0 7 -2,-0.3 3,-0.6 23,-0.1 4,-0.4 -0.384 37.4 -93.8 -78.0 176.5 -4.7 37.5 21.3 19 14AL K T 3 S+ 0 0 173 1,-0.2 -1,-0.1 2,-0.1 -2,-0.0 0.665 114.0 22.1 -70.6 -20.6 -6.8 34.6 22.5 20 14BL T T >> S+ 0 0 42 2,-0.1 3,-1.0 1,-0.1 4,-0.8 0.386 86.3 101.8-129.6 13.3 -4.7 33.2 25.3 21 14CL E H <> S+ 0 0 4 -3,-0.6 4,-2.0 1,-0.3 3,-0.4 0.814 75.7 66.4 -73.0 -21.2 -2.4 35.9 26.4 22 14DL R H 3> S+ 0 0 142 -4,-0.4 4,-3.3 1,-0.2 -1,-0.3 0.876 92.9 62.1 -63.3 -33.6 -4.6 36.6 29.5 23 14EL E H <> S+ 0 0 54 -3,-1.0 4,-0.8 2,-0.2 -1,-0.2 0.911 105.6 46.7 -57.3 -39.6 -3.6 33.1 30.8 24 14FL L H >X S+ 0 0 0 -4,-0.8 3,-1.6 -3,-0.4 4,-0.5 0.983 114.2 45.4 -66.3 -52.0 0.1 34.3 30.9 25 14GL L H >< S+ 0 0 48 -4,-2.0 3,-1.4 1,-0.3 -2,-0.2 0.899 108.3 57.7 -64.9 -32.9 -0.8 37.6 32.6 26 14HL E H 3< S+ 0 0 142 -4,-3.3 -1,-0.3 1,-0.3 -2,-0.2 0.713 103.0 54.9 -68.9 -17.7 -3.0 35.8 35.1 27 14IL S H << S+ 0 0 21 -3,-1.6 2,-2.1 -4,-0.8 -1,-0.3 0.576 81.2 92.4 -90.3 -7.7 -0.1 33.6 36.2 28 14JL Y << 0 0 30 -3,-1.4 -1,-0.2 -4,-0.5 136,-0.1 -0.523 360.0 360.0 -90.2 72.0 2.2 36.5 37.0 29 14KL I 0 0 110 -2,-2.1 -3,-0.0 134,-0.0 135,-0.0 -0.920 360.0 360.0-104.2 360.0 1.2 36.6 40.6 30 !* 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 31 16 H I 0 0 0 0, 0.0 2,-0.5 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 132.9 4.1 21.3 19.7 32 17 H V B -A 229 0A 15 197,-2.7 197,-1.7 1,-0.2 143,-0.1 -0.899 360.0 -2.7-107.8 125.4 2.0 18.7 21.5 33 18 H E S S+ 0 0 65 -2,-0.5 -1,-0.2 141,-0.4 194,-0.2 0.797 100.2 125.3 63.8 35.1 -1.4 19.7 22.7 34 19 H G - 0 0 26 -3,-0.3 2,-0.3 159,-0.1 159,-0.2 -0.170 53.7-122.7 -97.3-158.7 -1.1 23.2 21.5 35 20 H S E -B 192 0B 63 157,-2.2 157,-2.3 -2,-0.1 2,-0.1 -0.905 36.5 -75.4-142.4 168.2 -3.5 25.1 19.2 36 21 H D E -B 191 0B 103 -2,-0.3 155,-0.3 155,-0.2 154,-0.1 -0.458 52.9-119.7 -64.4 137.5 -3.2 26.9 15.8 37 22 H A - 0 0 7 153,-3.1 2,-0.2 -2,-0.1 -1,-0.1 -0.419 24.9-110.8 -73.6 154.1 -1.6 30.3 16.2 38 23 H E > - 0 0 50 1,-0.1 3,-2.0 -2,-0.1 4,-0.3 -0.486 44.8 -88.2 -74.6 153.6 -3.4 33.4 15.2 39 24 H I T 3 S+ 0 0 87 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.426 116.7 10.2 -61.2 135.0 -2.1 35.3 12.1 40 25 H G T 3 S+ 0 0 12 2,-0.1 -1,-0.3 55,-0.1 -30,-0.2 0.478 91.6 124.7 74.3 1.7 0.6 37.8 13.3 41 26 H M S < S+ 0 0 5 -3,-2.0 -2,-0.1 1,-0.3 -23,-0.1 0.795 83.8 21.2 -64.5 -33.6 0.6 36.2 16.9 42 27 H S > + 0 0 11 -4,-0.3 3,-2.4 102,-0.1 -1,-0.3 -0.588 68.6 168.8-133.7 72.9 4.4 35.5 16.8 43 28 H P T 3 S+ 0 0 2 0, 0.0 103,-1.2 0, 0.0 51,-0.2 0.638 76.5 60.6 -66.4 -10.7 5.9 37.9 14.2 44 29 H W T 3 S+ 0 0 2 101,-0.2 18,-2.1 103,-0.1 2,-0.2 0.480 76.4 117.7 -90.8 -5.4 9.5 37.0 15.5 45 30 H Q E < -K 61 0C 4 -3,-2.4 49,-0.9 16,-0.2 50,-0.4 -0.476 44.8-171.5 -70.1 131.8 9.1 33.3 14.6 46 31 H V E -KL 60 93C 0 14,-2.5 14,-1.3 -2,-0.2 2,-0.5 -0.918 16.0-142.0-123.7 147.0 11.6 32.1 12.0 47 32 H M E -KL 59 92C 0 45,-2.5 45,-2.4 -2,-0.3 2,-0.6 -0.942 11.3-144.8-105.5 131.6 11.8 28.8 10.1 48 33 H L E -KL 58 91C 1 10,-2.9 9,-2.9 -2,-0.5 10,-1.0 -0.878 25.8-170.0 -96.1 128.5 15.3 27.4 9.5 49 34 H F E -KL 56 90C 0 41,-3.1 41,-2.5 -2,-0.6 2,-0.3 -0.957 19.2-136.0-132.6 128.5 15.1 25.6 6.1 50 35 H R E > -KL 55 89C 74 5,-3.0 5,-0.8 -2,-0.4 39,-0.2 -0.651 9.6-147.6 -80.8 136.1 17.6 23.4 4.4 51 36 H K T 5S+ 0 0 33 37,-2.1 3,-0.2 -2,-0.3 -1,-0.1 0.957 80.0 49.3 -68.6 -49.2 18.2 24.0 0.7 52 36AH S T 5S+ 0 0 92 1,-0.4 -1,-0.3 36,-0.3 2,-0.1 -0.952 123.7 18.5-144.0 116.0 18.8 20.4 -0.5 53 37 H P T 5S- 0 0 81 0, 0.0 2,-0.7 0, 0.0 -1,-0.4 0.708 103.0-127.1 -64.5 153.1 16.8 18.4 0.4 54 38 H Q T 5 + 0 0 44 -3,-0.2 2,-0.3 -2,-0.1 247,-0.3 -0.649 54.8 142.8 -73.6 108.5 14.3 21.2 1.1 55 39 H E E < -K 50 0C 22 -5,-0.8 -5,-3.0 -2,-0.7 2,-0.5 -0.992 56.8-104.1-148.2 153.5 13.3 20.4 4.7 56 40 H L E +K 49 0C 18 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.711 34.8 177.3 -78.6 122.8 12.5 22.2 7.9 57 41 H L E - 0 0 0 -9,-2.9 2,-0.3 -2,-0.5 176,-0.2 0.871 54.1 -37.5 -90.1 -42.7 15.4 22.0 10.3 58 42 H b E -K 48 0C 0 -10,-1.0 -10,-2.9 176,-0.1 -1,-0.3 -0.947 55.6 -95.4-171.5 167.2 14.4 24.0 13.3 59 43 H G E +K 47 0C 2 176,-3.1 12,-0.3 -2,-0.3 2,-0.3 -0.428 40.8 173.8 -87.7 174.9 12.5 27.1 14.6 60 44 H A E -K 46 0C 0 -14,-1.3 -14,-2.5 -2,-0.2 2,-0.3 -0.917 21.5-120.9-166.4 177.3 14.5 30.4 15.3 61 45 H S E -KM 45 69C 0 8,-1.9 8,-2.4 -2,-0.3 2,-0.6 -0.993 12.8-125.8-138.9 148.3 13.6 34.0 16.3 62 46 H L E + M 0 68C 0 -18,-2.1 86,-2.2 -2,-0.3 6,-0.2 -0.821 28.9 168.6 -91.9 120.4 14.1 37.4 14.9 63 47 H I - 0 0 16 4,-2.1 2,-0.3 -2,-0.6 5,-0.2 0.516 69.4 -7.4-109.4 -9.0 15.8 39.8 17.4 64 48 H S S S- 0 0 33 3,-1.1 3,-0.4 85,-0.1 -1,-0.2 -0.938 90.6 -76.7-161.4-175.0 16.7 42.7 15.0 65 49 H D S S+ 0 0 74 -2,-0.3 74,-2.3 1,-0.2 72,-0.1 0.676 129.2 21.8 -65.9 -15.3 16.5 43.4 11.2 66 50 H R S S+ 0 0 53 72,-0.2 69,-2.9 1,-0.1 2,-0.4 0.409 107.1 79.9-131.6 2.5 19.7 41.3 10.6 67 51 H W E - N 0 134C 4 -3,-0.4 -4,-2.1 67,-0.2 -3,-1.1 -0.963 47.9-171.4-123.8 129.3 20.1 38.8 13.6 68 52 H V E -MN 62 133C 0 65,-2.5 65,-2.2 -2,-0.4 2,-0.4 -0.957 11.5-150.4-114.8 138.5 18.4 35.5 14.1 69 53 H L E +MN 61 132C 0 -8,-2.4 -8,-1.9 -2,-0.4 2,-0.3 -0.888 28.6 149.1-106.9 137.7 18.7 33.5 17.4 70 54 H T E - N 0 131C 0 61,-2.5 61,-2.2 -2,-0.4 2,-0.4 -0.884 50.8 -76.0-151.5 179.6 18.4 29.7 17.5 71 55 H A > - 0 0 0 -12,-0.3 3,-1.9 -2,-0.3 4,-0.5 -0.709 36.0-131.4 -81.7 136.9 19.8 26.6 19.4 72 56 H A G >> S+ 0 0 0 -2,-0.4 4,-2.6 1,-0.3 3,-1.3 0.820 104.2 65.1 -60.4 -24.6 23.4 25.6 18.5 73 57 H H G 34 S+ 0 0 0 1,-0.3 -1,-0.3 2,-0.2 162,-0.0 0.651 87.7 69.1 -77.9 -10.8 22.4 22.0 18.0 74 58 H b G <4 S+ 0 0 0 -3,-1.9 -1,-0.3 1,-0.1 -2,-0.2 0.770 115.9 26.5 -67.9 -27.5 20.2 23.0 15.0 75 59 H L T <4 S+ 0 0 2 -3,-1.3 9,-2.8 -4,-0.5 2,-0.4 0.780 130.5 28.4-104.6 -33.6 23.6 23.8 13.3 76 60 H L E < +Q 83 0D 36 -4,-2.6 -1,-0.3 7,-0.2 7,-0.2 -0.969 55.1 139.1-141.7 116.2 26.2 21.5 15.0 77 60AH Y E > > -Q 82 0D 17 5,-2.7 3,-2.5 -2,-0.4 5,-1.8 -0.505 23.4-171.2-155.5 81.2 25.6 18.1 16.6 78 60BH P G > 5S+ 0 0 45 0, 0.0 3,-2.4 0, 0.0 -1,-0.1 0.766 79.9 69.1 -50.2 -34.4 28.4 15.6 15.7 79 60CH P G 3 5S+ 0 0 74 0, 0.0 44,-0.0 0, 0.0 43,-0.0 0.744 112.2 34.1 -51.6 -30.0 26.6 12.5 17.2 80 60DH W G < 5S- 0 0 120 -3,-2.5 3,-0.1 2,-0.1 -3,-0.0 0.086 118.7-112.9-110.0 19.2 24.1 12.8 14.4 81 60EH D T < 5 + 0 0 156 -3,-2.4 2,-0.5 1,-0.2 -5,-0.0 0.819 65.2 153.1 45.7 39.2 26.7 14.0 11.9 82 60FH K E < +Q 77 0D 13 -5,-1.8 -5,-2.7 2,-0.0 -1,-0.2 -0.819 4.7 141.9 -95.8 127.0 25.1 17.4 11.8 83 60GH N E -Q 76 0D 122 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.577 26.2-170.3-160.6 91.8 27.3 20.4 11.0 84 60HH F - 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