==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-APR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 06-MAR-97 1AFE . COMPND 2 MOLECULE: ALPHA-THROMBIN (SMALL SUBUNIT); . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR G.DE SIMONE,G.BALLIANO,P.MILLA,C.GALLINA,C.GIORDANO,C.TARRIC . 299 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13172.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 186 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 26.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 1.3 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 . 21 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 36 12.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 31 10.4 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 0 1 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 1 3 3 1 1 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 1HL T 0 0 6 0, 0.0 5,-0.2 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 -19.0 19.7 13.5 18.3 2 1GL F B > +A 5 0A 108 3,-4.3 3,-1.6 1,-0.3 155,-0.6 -0.474 360.0 21.3-156.5-135.1 20.9 13.5 21.8 3 1FL G T 3 S+ 0 0 15 1,-0.3 -1,-0.3 -2,-0.1 156,-0.2 -0.252 132.7 7.0 -56.2 140.7 20.0 14.4 25.4 4 1EL S T 3 S- 0 0 39 153,-0.4 2,-1.0 152,-0.1 -1,-0.3 0.614 122.5-108.1 56.8 3.3 16.2 14.6 26.1 5 1DL G B < S-A 2 0A 0 -3,-1.6 -3,-4.3 151,-0.4 151,-0.2 -0.673 72.2 -11.2 83.5 -98.1 16.6 13.3 22.6 6 1CL E - 0 0 45 -2,-1.0 65,-0.1 -5,-0.2 150,-0.0 0.123 66.7-104.5-108.6-139.2 15.6 16.0 20.1 7 1BL A S S+ 0 0 75 -2,-0.0 149,-0.0 149,-0.0 -1,-0.0 0.555 121.0 22.8-124.2 -46.9 13.9 19.4 20.1 8 1AL D S > S+ 0 0 71 147,-0.1 3,-1.4 3,-0.0 148,-0.1 0.229 103.3 143.1 -97.5 0.5 10.5 18.6 18.7 9 1 L a T 3 + 0 0 0 1,-0.2 146,-0.2 146,-0.1 3,-0.1 -0.024 57.6 12.9 -49.6 149.8 11.2 15.1 19.9 10 2 L G T 3 S+ 0 0 0 144,-2.4 241,-1.5 240,-0.2 2,-0.6 0.486 92.0 115.4 65.7 7.1 8.6 12.7 21.3 11 3 L L < - 0 0 33 -3,-1.4 -1,-0.1 143,-0.2 239,-0.1 -0.941 60.6-140.7-107.5 108.1 5.6 14.9 20.2 12 4 L R > > - 0 0 0 -2,-0.6 5,-2.2 1,-0.1 3,-1.1 -0.489 5.3-140.9 -75.2 135.2 3.5 13.0 17.7 13 5 L P T 3 5S+ 0 0 20 0, 0.0 -1,-0.1 0, 0.0 137,-0.1 0.880 102.8 40.6 -59.0 -37.3 2.0 14.9 14.7 14 6 L L T 3 5S+ 0 0 31 136,-0.4 34,-0.1 33,-0.3 -2,-0.0 0.436 130.7 20.9 -90.9 -6.6 -1.2 13.0 14.8 15 7 L F T X >S+ 0 0 14 -3,-1.1 5,-3.0 32,-0.1 3,-1.7 0.485 126.0 24.6-124.0 -88.5 -1.6 12.9 18.6 16 8 L E G > 5S+ 0 0 27 1,-0.3 3,-1.2 3,-0.2 -5,-0.1 0.861 119.6 58.0 -50.8 -45.9 0.2 15.4 21.0 17 9 L K G 3 - 0 0 6 -2,-0.3 3,-0.5 26,-0.1 4,-0.4 -0.351 36.4 -98.7 -86.5 164.5 -4.0 7.2 21.4 23 14AL K T 3 S+ 0 0 136 1,-0.2 -1,-0.1 2,-0.1 -2,-0.0 0.674 114.3 23.3 -61.8 -16.8 -6.2 4.4 22.5 24 14BL T T >> S+ 0 0 28 2,-0.1 4,-0.8 1,-0.1 3,-0.8 0.418 84.8 101.9-129.6 4.3 -4.0 3.0 25.2 25 14CL E H X> S+ 0 0 4 -3,-0.5 4,-2.0 1,-0.2 3,-0.6 0.828 75.6 67.8 -60.1 -31.0 -1.7 5.8 26.4 26 14DL R H 3> S+ 0 0 150 -4,-0.4 4,-3.5 1,-0.2 5,-0.2 0.913 92.7 62.3 -48.1 -47.3 -3.9 6.3 29.6 27 14EL E H <> S+ 0 0 34 -3,-0.8 4,-1.1 1,-0.2 -1,-0.2 0.894 105.9 44.6 -48.1 -43.8 -2.7 2.8 30.8 28 14FL L H XX S+ 0 0 0 -4,-0.8 4,-0.9 -3,-0.6 3,-0.8 0.955 113.6 49.2 -67.2 -50.4 0.9 4.1 30.9 29 14GL L H >< S+ 0 0 22 -4,-2.0 3,-0.7 1,-0.3 5,-0.4 0.880 108.3 54.1 -60.4 -34.9 -0.0 7.3 32.6 30 14HL E H >X S+ 0 0 82 -4,-3.5 4,-0.7 1,-0.3 3,-0.5 0.719 102.9 56.8 -72.8 -24.2 -2.1 5.5 35.1 31 14IL S H << S+ 0 0 21 -4,-1.1 -1,-0.3 -3,-0.8 -2,-0.2 0.651 90.4 69.4 -79.7 -19.8 0.7 3.3 36.1 32 14JL Y T << S- 0 0 12 -4,-0.9 -1,-0.2 -3,-0.7 -2,-0.1 0.192 138.2 -88.3 -79.7 15.2 3.0 6.1 36.9 33 14KL I T <4 S- 0 0 139 -3,-0.5 -2,-0.2 -5,-0.1 -3,-0.2 0.926 93.6 -31.2 72.8 50.9 0.5 6.3 39.6 34 14LL D S < S- 0 0 118 -4,-0.7 -4,-0.3 -5,-0.4 -5,-0.1 0.779 82.4-108.2 69.9 120.9 -1.8 8.5 37.5 35 14ML G 0 0 17 -9,-0.2 210,-0.0 210,-0.0 212,-0.0 0.256 360.0 360.0 -63.1-174.9 -0.4 11.0 34.9 36 15 L R 0 0 234 209,-0.0 211,-0.1 0, 0.0 212,-0.0 0.681 360.0 360.0 -52.2 360.0 -0.0 14.7 34.7 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 0 0, 0.0 2,-0.5 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 127.4 4.6 -9.2 19.6 39 17 H V B +B 231 0B 9 192,-2.6 192,-1.5 1,-0.2 143,-0.1 -0.857 360.0 3.3 -99.8 127.0 2.6 -11.8 21.5 40 18 H E S S+ 0 0 129 -2,-0.5 -1,-0.2 141,-0.4 189,-0.1 0.819 101.6 123.2 68.7 31.4 -0.7 -10.7 23.0 41 19 H G - 0 0 29 -3,-0.4 2,-0.3 154,-0.1 154,-0.2 -0.118 50.7-127.6-101.4-156.3 -0.5 -7.2 21.5 42 20 H S E -C 194 0C 52 152,-1.5 152,-2.2 -2,-0.1 2,-0.1 -0.944 34.8 -72.7-151.4 164.7 -2.9 -5.3 19.2 43 21 H D E -C 193 0C 98 -2,-0.3 150,-0.2 150,-0.2 2,-0.1 -0.426 51.3-125.5 -60.6 135.7 -2.9 -3.4 16.0 44 22 H A - 0 0 6 148,-2.8 2,-0.2 -2,-0.1 -1,-0.1 -0.446 23.4-112.8 -74.8 156.7 -1.2 -0.0 16.3 45 23 H E > - 0 0 57 1,-0.1 3,-2.0 -2,-0.1 4,-0.3 -0.568 46.4 -83.8 -82.7 157.2 -3.1 3.1 15.3 46 24 H I T 3 S+ 0 0 88 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.386 115.9 8.3 -61.8 130.9 -1.8 5.0 12.2 47 25 H G T 3 S+ 0 0 13 55,-0.1 -33,-0.3 -2,-0.1 -1,-0.3 0.612 89.9 127.5 74.2 10.5 1.1 7.4 13.3 48 26 H M S < S+ 0 0 4 -3,-2.0 -2,-0.1 1,-0.3 -36,-0.1 0.816 82.3 21.7 -67.9 -33.1 1.1 6.0 16.8 49 27 H S > + 0 0 12 -4,-0.3 3,-2.2 102,-0.1 -1,-0.3 -0.647 68.5 168.7-134.3 71.1 5.0 5.3 16.7 50 28 H P T 3 S+ 0 0 2 0, 0.0 103,-1.4 0, 0.0 51,-0.1 0.589 75.4 61.3 -69.4 -5.0 6.3 7.5 14.2 51 29 H W T 3 S+ 0 0 3 101,-0.2 18,-2.0 103,-0.1 104,-0.1 0.490 77.2 121.3 -94.7 -4.1 9.9 6.8 15.3 52 30 H Q E < -K 68 0D 4 -3,-2.2 49,-1.0 16,-0.2 2,-0.4 -0.401 43.6-169.4 -66.2 130.1 9.4 3.1 14.4 53 31 H V E -KL 67 100D 0 14,-1.8 14,-1.0 47,-0.2 2,-0.5 -0.951 14.8-141.0-121.0 142.7 11.9 1.8 11.9 54 32 H M E -KL 66 99D 0 45,-3.4 45,-3.2 -2,-0.4 2,-0.6 -0.923 10.1-145.2-109.6 125.4 12.1 -1.4 10.0 55 33 H L E -KL 65 98D 1 10,-2.9 9,-3.3 -2,-0.5 10,-0.9 -0.839 26.3-166.7 -89.9 116.8 15.4 -3.1 9.4 56 34 H F E -KL 63 97D 0 41,-3.2 41,-3.1 -2,-0.6 2,-0.4 -0.927 19.1-137.5-123.2 123.7 15.2 -4.7 6.1 57 35 H R E > -KL 62 96D 78 5,-4.0 5,-0.9 -2,-0.5 39,-0.2 -0.610 10.3-149.5 -77.3 129.3 17.4 -7.2 4.4 58 36 H K E 5S+K 61 0D 45 37,-2.0 3,-0.2 -2,-0.4 -1,-0.1 0.915 77.4 40.9 -62.3 -48.0 18.1 -6.5 0.7 59 36AH S T 5S+ 0 0 101 1,-0.5 -1,-0.2 36,-0.4 2,-0.2 -0.822 122.4 23.6-162.6 118.8 18.4 -10.1 -0.4 60 37 H P T 5S- 0 0 73 0, 0.0 2,-0.9 0, 0.0 -1,-0.5 0.564 105.6-125.2 -62.6 157.8 16.8 -12.2 0.4 61 38 H Q E 5 +K 58 0D 59 -3,-0.2 2,-0.3 -2,-0.2 233,-0.3 -0.645 54.1 140.2 -78.1 107.8 14.2 -9.5 1.2 62 39 H E E < -K 57 0D 69 -5,-0.9 -5,-4.0 -2,-0.9 2,-0.6 -0.993 58.9-100.9-151.3 156.4 13.3 -10.0 4.7 63 40 H L E +K 56 0D 32 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.686 35.9 178.5 -76.5 119.2 12.5 -8.2 7.9 64 41 H L E - 0 0 28 -9,-3.3 2,-0.3 -2,-0.6 171,-0.2 0.904 52.4 -47.5 -85.6 -52.7 15.6 -8.3 10.1 65 42 H b E -K 55 0D 3 -10,-0.9 -10,-2.9 171,-0.1 -1,-0.4 -0.958 54.9 -86.8-168.2 176.6 14.7 -6.4 13.2 66 43 H G E +K 54 0D 2 171,-2.6 12,-0.4 -2,-0.3 2,-0.3 -0.408 40.9 170.1 -93.6 173.1 13.1 -3.3 14.6 67 44 H A E -K 53 0D 0 -14,-1.0 -14,-1.8 -2,-0.1 2,-0.3 -0.912 23.5-116.7-170.2 176.6 14.9 0.1 15.3 68 45 H S E -KM 52 76D 0 8,-2.0 8,-3.4 -2,-0.3 2,-0.6 -0.999 13.2-126.8-140.9 145.3 14.2 3.6 16.2 69 46 H L E + M 0 75D 0 -18,-2.0 86,-2.4 -2,-0.3 6,-0.2 -0.770 29.1 168.4 -90.8 114.9 14.6 7.1 14.7 70 47 H I - 0 0 0 4,-2.8 2,-0.3 -2,-0.6 -68,-0.2 0.547 68.3 -13.6-106.2 -10.4 16.5 9.5 17.1 71 48 H S S S- 0 0 0 3,-1.1 3,-0.4 -70,-0.1 -1,-0.2 -0.948 87.2 -74.8-169.1-174.3 17.1 12.3 14.7 72 49 H D S S+ 0 0 56 -2,-0.3 74,-2.5 1,-0.2 72,-0.1 0.717 130.3 24.8 -68.9 -15.9 17.0 13.0 11.0 73 50 H R S S+ 0 0 41 72,-0.2 69,-3.2 1,-0.1 2,-0.4 0.297 109.2 77.8-126.7 1.3 20.2 11.1 10.3 74 51 H W E - N 0 141D 0 -3,-0.4 -4,-2.8 67,-0.2 -3,-1.1 -0.973 46.9-170.8-129.3 129.4 20.4 8.4 13.2 75 52 H V E -MN 69 140D 0 65,-2.9 65,-2.2 -2,-0.4 2,-0.4 -0.904 13.2-148.2-114.0 141.0 18.8 5.1 13.9 76 53 H L E +MN 68 139D 0 -8,-3.4 -8,-2.0 -2,-0.4 2,-0.2 -0.912 29.8 147.3-111.7 134.7 19.1 3.2 17.2 77 54 H T E - N 0 138D 0 61,-2.8 61,-2.3 -2,-0.4 2,-0.4 -0.852 48.3 -75.2-149.6-177.7 19.0 -0.6 17.4 78 55 H A > - 0 0 0 -12,-0.4 3,-1.8 59,-0.2 4,-0.5 -0.751 32.8-134.5 -88.4 133.1 20.3 -3.8 19.2 79 56 H A G >> S+ 0 0 0 -2,-0.4 4,-2.3 1,-0.3 3,-1.6 0.866 103.8 63.3 -53.2 -37.4 23.9 -4.8 18.5 80 57 H H G 34 S+ 0 0 19 1,-0.3 -1,-0.3 2,-0.2 157,-0.0 0.644 88.6 68.6 -66.9 -15.1 22.7 -8.4 18.1 81 58 H b G <4 S+ 0 0 2 -3,-1.8 -1,-0.3 1,-0.1 -2,-0.2 0.768 116.1 25.5 -67.6 -31.1 20.6 -7.5 15.1 82 59 H L T <4 S+ 0 0 2 -3,-1.6 9,-3.5 -4,-0.5 2,-0.5 0.778 127.7 34.7-100.5 -39.0 23.8 -6.8 13.1 83 60 H L E < +Q 90 0E 40 -4,-2.3 -1,-0.3 7,-0.2 7,-0.3 -0.977 52.8 139.8-134.8 120.1 26.5 -9.0 14.8 84 60AH Y E > > -Q 89 0E 53 5,-4.1 3,-2.5 -2,-0.5 5,-2.1 -0.483 20.9-174.2-161.6 78.8 26.1 -12.4 16.3 85 60BH P G > 5S+ 0 0 48 0, 0.0 3,-1.9 0, 0.0 5,-0.1 0.740 79.4 69.4 -50.1 -36.8 29.0 -14.8 15.6 86 60CH P G 3 5S+ 0 0 65 0, 0.0 44,-0.0 0, 0.0 0, 0.0 0.713 112.1 33.0 -57.8 -22.8 27.4 -17.8 17.2 87 60DH W G < 5S- 0 0 178 -3,-2.5 3,-0.1 2,-0.1 0, 0.0 0.182 118.0-107.6-114.4 9.9 24.9 -17.8 14.3 88 60EH D T < 5 + 0 0 153 -3,-1.9 2,-0.6 1,-0.2 -5,-0.0 0.805 67.1 154.7 66.9 31.2 27.3 -16.5 11.8 89 60FH K E < +Q 84 0E 46 -5,-2.1 -5,-4.1 1,-0.1 -1,-0.2 -0.816 5.0 143.2 -98.3 119.9 25.5 -13.1 11.8 90 60GH N E -Q 83 0E 119 -2,-0.6 -7,-0.2 -7,-0.3 2,-0.1 -0.515 26.0-171.1-150.4 73.8 27.7 -10.1 10.7 91 60HH F - 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