==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=17-JUN-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 30-SEP-10 3P17 . COMPND 2 MOLECULE: THROMBIN LIGHT CHAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR A.BIELA,A.HEINE,G.KLEBE . 288 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12881.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 175 60.8 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 . 78 27.1 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 . 34 11.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 27 9.4 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 . 5 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 1BL A 0 0 123 0, 0.0 146,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -67.8 13.2 21.4 20.1 2 1AL D > + 0 0 64 144,-0.0 3,-1.3 2,-0.0 145,-0.1 0.172 360.0 140.7 -95.6 12.0 10.0 19.9 18.8 3 1 L a T 3 + 0 0 32 1,-0.2 143,-0.2 143,-0.1 144,-0.1 -0.253 64.5 17.6 -58.9 149.9 11.0 16.4 19.7 4 2 L G T 3 S+ 0 0 0 141,-2.9 237,-2.2 1,-0.2 2,-0.6 0.541 92.2 113.1 75.1 7.4 8.4 14.1 21.1 5 3 L L < - 0 0 31 -3,-1.3 -1,-0.2 140,-0.3 235,-0.1 -0.967 61.6-142.2-114.7 109.7 5.3 16.2 20.0 6 4 L R > > - 0 0 0 -2,-0.6 5,-2.7 1,-0.1 3,-1.5 -0.585 6.6-137.8 -80.7 134.0 3.4 14.2 17.3 7 5 L P T 3 5S+ 0 0 18 0, 0.0 -1,-0.1 0, 0.0 134,-0.1 0.841 104.1 43.0 -52.8 -39.1 1.9 16.2 14.4 8 6 L L T 3 5S+ 0 0 30 133,-0.5 31,-0.1 30,-0.3 133,-0.0 0.452 130.0 19.1 -90.9 -1.9 -1.3 14.2 14.5 9 7 L F T X>>S+ 0 0 15 -3,-1.5 5,-2.5 29,-0.1 3,-1.6 0.428 128.1 25.2-128.6 -89.4 -1.7 14.2 18.3 10 8 L E G >45S+ 0 0 31 1,-0.3 3,-1.2 3,-0.2 -5,-0.1 0.866 119.1 57.4 -55.5 -37.6 0.1 16.6 20.6 11 9 L K G 34> S+ 0 0 42 2,-0.1 3,-1.2 1,-0.1 4,-0.9 0.381 85.2 99.7-132.3 6.7 -4.3 4.4 25.1 19 14CL E H 3> S+ 0 0 12 -3,-0.3 4,-2.0 1,-0.3 3,-0.4 0.827 79.3 65.5 -62.6 -26.3 -2.0 7.2 26.2 20 14DL R H 3> S+ 0 0 128 -4,-0.4 4,-2.7 1,-0.2 -1,-0.3 0.841 92.1 61.7 -63.6 -30.7 -4.2 7.7 29.2 21 14EL E H <> S+ 0 0 51 -3,-1.2 4,-0.9 1,-0.2 -1,-0.2 0.898 105.2 48.3 -59.2 -38.1 -3.2 4.2 30.4 22 14FL L H >X S+ 0 0 0 -4,-0.9 3,-1.0 -3,-0.4 4,-0.7 0.963 110.7 49.9 -65.1 -50.7 0.4 5.4 30.6 23 14GL L H >< S+ 0 0 87 -4,-2.0 3,-1.5 1,-0.3 -2,-0.2 0.909 106.4 55.0 -57.3 -43.2 -0.6 8.6 32.5 24 14HL E H 3< S+ 0 0 128 -4,-2.7 -1,-0.3 1,-0.3 -2,-0.2 0.751 104.0 55.6 -64.5 -22.8 -2.6 6.7 35.0 25 14IL S H << S+ 0 0 16 -3,-1.0 2,-1.8 -4,-0.9 -1,-0.3 0.614 83.6 88.1 -81.2 -12.8 0.4 4.5 35.9 26 14JL Y << 0 0 27 -3,-1.5 -1,-0.1 -4,-0.7 136,-0.1 -0.601 360.0 360.0 -86.8 78.6 2.6 7.6 36.6 27 14KL I 0 0 168 -2,-1.8 -2,-0.1 0, 0.0 135,-0.0 -0.238 360.0 360.0 -95.2 360.0 1.4 7.6 40.3 28 !* 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 29 16 H I 0 0 0 0, 0.0 2,-0.4 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 123.8 4.4 -7.6 19.2 30 17 H V B -A 221 0A 12 191,-2.8 191,-1.5 1,-0.2 143,-0.1 -0.812 360.0 -0.5 -94.8 134.9 2.3 -10.2 21.1 31 18 H E S S+ 0 0 128 141,-0.5 -1,-0.2 -2,-0.4 188,-0.2 0.773 102.1 121.9 60.3 32.1 -1.1 -9.2 22.4 32 19 H G - 0 0 29 -3,-0.4 2,-0.3 153,-0.1 153,-0.2 -0.167 54.5-121.6-100.0-161.0 -0.9 -5.7 21.2 33 20 H S E -B 184 0B 62 151,-2.3 151,-2.2 -2,-0.1 2,-0.1 -0.908 34.2 -75.0-139.3 165.8 -3.1 -3.8 18.8 34 21 H D E -B 183 0B 108 -2,-0.3 149,-0.3 149,-0.2 148,-0.1 -0.483 52.8-117.0 -61.6 135.3 -2.9 -1.9 15.5 35 22 H A - 0 0 6 147,-3.2 2,-0.1 -2,-0.1 -1,-0.1 -0.338 25.0-115.9 -63.2 152.0 -1.3 1.5 15.8 36 23 H E > - 0 0 46 1,-0.1 3,-1.7 -2,-0.0 4,-0.3 -0.510 47.4 -81.7 -75.8 158.3 -3.3 4.6 15.0 37 24 H I T 3 S+ 0 0 86 1,-0.3 -1,-0.1 -2,-0.1 57,-0.1 -0.423 116.6 3.8 -62.0 131.8 -2.1 6.6 12.0 38 25 H G T 3 S+ 0 0 12 -2,-0.2 -30,-0.3 2,-0.1 -1,-0.3 0.644 91.7 126.4 69.9 14.6 0.8 8.9 13.1 39 26 H M S < S+ 0 0 7 -3,-1.7 -2,-0.1 1,-0.3 -33,-0.1 0.785 83.5 24.5 -75.2 -25.7 0.9 7.4 16.6 40 27 H S > + 0 0 11 -4,-0.3 3,-2.4 102,-0.1 -1,-0.3 -0.604 69.9 163.7-134.8 66.1 4.6 6.6 16.4 41 28 H P T 3 S+ 0 0 2 0, 0.0 103,-1.7 0, 0.0 51,-0.2 0.578 74.8 61.0 -74.7 -6.1 6.1 8.9 13.9 42 29 H W T 3 S+ 0 0 2 101,-0.2 18,-2.1 103,-0.1 104,-0.1 0.387 78.1 122.5 -88.9 -1.6 9.6 8.2 15.1 43 30 H Q E < -J 59 0C 2 -3,-2.4 49,-0.9 16,-0.2 2,-0.4 -0.433 43.0-168.9 -66.2 134.7 9.2 4.5 14.2 44 31 H V E -JK 58 91C 0 14,-2.5 14,-1.2 47,-0.2 2,-0.5 -0.973 14.5-147.8-126.2 140.0 11.8 3.2 11.8 45 32 H M E -JK 57 90C 0 45,-2.7 45,-2.6 -2,-0.4 2,-0.5 -0.934 10.1-147.5-102.7 125.2 12.0 -0.0 9.8 46 33 H L E -JK 56 89C 2 10,-2.9 9,-3.3 -2,-0.5 10,-1.4 -0.837 24.9-167.2 -86.8 124.8 15.4 -1.4 9.1 47 34 H F E -JK 54 88C 0 41,-2.7 41,-2.3 -2,-0.5 2,-0.3 -0.959 19.6-130.9-126.1 129.3 15.1 -3.2 5.8 48 35 H R E > -JK 53 87C 81 5,-3.0 5,-0.8 -2,-0.4 39,-0.2 -0.584 13.0-147.7 -74.7 137.5 17.5 -5.6 4.0 49 36 H K T 5S+ 0 0 38 37,-2.0 3,-0.3 1,-0.3 -1,-0.1 0.899 80.0 46.7 -75.6 -41.8 18.2 -4.7 0.4 50 36AH S T 5S+ 0 0 82 1,-0.5 -1,-0.3 36,-0.4 2,-0.2 -0.894 122.3 20.9-150.2 115.0 18.6 -8.2 -0.9 51 37 H P T 5S- 0 0 85 0, 0.0 2,-0.6 0, 0.0 -1,-0.5 0.633 102.9-127.0 -72.2 151.6 16.6 -10.2 -0.2 52 38 H Q T 5 + 0 0 67 -3,-0.3 231,-0.3 -2,-0.2 2,-0.3 -0.592 55.9 133.1 -69.0 111.9 14.1 -7.5 0.6 53 39 H E E < -J 48 0C 68 -5,-0.8 -5,-3.0 -2,-0.6 2,-0.2 -0.987 61.8 -89.5-157.9 156.6 12.9 -8.2 4.1 54 40 H L E +J 47 0C 36 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.519 38.2 175.1 -64.2 135.6 12.3 -6.6 7.5 55 41 H L E - 0 0 28 -9,-3.3 2,-0.3 1,-0.4 170,-0.2 0.734 54.7 -41.4-106.8 -40.2 15.5 -6.7 9.7 56 42 H b E -J 46 0C 2 -10,-1.4 -10,-2.9 170,-0.1 -1,-0.4 -0.980 54.0 -94.2-170.3 171.2 14.6 -4.8 12.8 57 43 H G E +J 45 0C 2 170,-3.4 12,-0.4 -2,-0.3 2,-0.3 -0.461 40.1 166.4 -93.5 177.4 12.9 -1.8 14.3 58 44 H A E -J 44 0C 0 -14,-1.2 -14,-2.5 -2,-0.2 2,-0.3 -0.935 24.5-117.2-174.6 176.3 14.6 1.5 15.1 59 45 H S E -JL 43 67C 0 8,-2.3 8,-2.7 -2,-0.3 2,-0.6 -0.991 14.2-123.4-142.3 149.3 13.8 5.1 15.9 60 46 H L E + L 0 66C 0 -18,-2.1 86,-2.5 -2,-0.3 6,-0.2 -0.787 29.7 167.2 -89.4 119.5 14.2 8.6 14.5 61 47 H I - 0 0 22 4,-2.3 2,-0.3 -2,-0.6 5,-0.2 0.514 69.3 -8.8-113.6 -6.0 16.0 10.9 17.0 62 48 H S S S- 0 0 36 3,-1.1 -1,-0.3 85,-0.1 3,-0.2 -0.932 87.6 -80.3-167.6-177.5 16.8 13.8 14.6 63 49 H D S S+ 0 0 74 -2,-0.3 74,-2.7 1,-0.2 72,-0.1 0.656 129.4 26.2 -72.3 -10.4 16.6 14.5 10.8 64 50 H R S S+ 0 0 66 72,-0.2 69,-2.8 1,-0.1 2,-0.4 0.434 108.9 76.8-125.5 -5.4 19.9 12.6 10.3 65 51 H W E - M 0 132C 3 67,-0.2 -4,-2.3 -3,-0.2 -3,-1.1 -0.942 48.2-172.9-125.8 136.1 20.2 10.1 13.1 66 52 H V E -LM 60 131C 0 65,-2.3 65,-2.6 -2,-0.4 2,-0.4 -0.975 12.8-149.4-125.0 135.2 18.5 6.7 13.8 67 53 H L E +LM 59 130C 0 -8,-2.7 -8,-2.3 -2,-0.4 2,-0.3 -0.838 29.0 147.4-104.1 136.7 18.8 4.7 17.0 68 54 H T E - M 0 129C 0 61,-2.6 61,-2.2 -2,-0.4 2,-0.3 -0.876 49.4 -74.2-150.7-174.6 18.6 0.9 17.1 69 55 H A > - 0 0 0 -12,-0.4 3,-1.5 -2,-0.3 4,-0.4 -0.719 33.4-132.6 -85.2 139.9 19.9 -2.2 18.9 70 56 H A G >> S+ 0 0 0 -2,-0.3 4,-2.6 1,-0.3 3,-2.2 0.870 105.3 64.1 -58.1 -37.2 23.4 -3.3 18.2 71 57 H H G 34 S+ 0 0 13 1,-0.3 -1,-0.3 2,-0.2 156,-0.0 0.656 90.1 67.7 -67.7 -12.2 22.3 -6.9 17.8 72 58 H b G <4 S+ 0 0 2 -3,-1.5 -1,-0.3 1,-0.1 -2,-0.2 0.706 117.1 23.6 -69.6 -23.2 20.3 -5.7 14.7 73 59 H L T <4 S+ 0 0 2 -3,-2.2 9,-2.4 -4,-0.4 2,-0.4 0.685 130.3 31.7-112.2 -31.0 23.6 -5.0 13.0 74 60 H L E < +P 81 0D 31 -4,-2.6 -1,-0.3 7,-0.2 7,-0.3 -0.940 55.6 138.5-139.0 114.6 26.2 -7.2 14.7 75 60AH Y E > > -P 80 0D 50 5,-3.2 3,-2.0 -2,-0.4 5,-1.9 -0.591 22.2-173.9-156.2 81.8 25.6 -10.6 16.2 76 60BH P G > 5S+ 0 0 43 0, 0.0 3,-2.1 0, 0.0 -1,-0.1 0.774 79.0 68.4 -52.6 -35.1 28.4 -13.1 15.4 77 60CH P G 3 5S+ 0 0 70 0, 0.0 44,-0.0 0, 0.0 43,-0.0 0.810 111.3 36.8 -55.4 -25.3 26.7 -16.2 16.9 78 60DH W G < 5S- 0 0 176 -3,-2.0 3,-0.1 2,-0.1 0, 0.0 0.190 118.7-110.8-109.0 14.9 24.2 -15.9 14.0 79 60EH D T < 5 + 0 0 153 -3,-2.1 2,-0.6 1,-0.2 -5,-0.0 0.818 67.5 151.0 58.3 34.5 26.8 -14.7 11.4 80 60FH K E < +P 75 0D 41 -5,-1.9 -5,-3.2 2,-0.0 -1,-0.2 -0.870 5.6 140.4-101.9 123.8 25.2 -11.3 11.4 81 60GH N E -P 74 0D 121 -2,-0.6 -7,-0.2 -7,-0.3 2,-0.1 -0.471 29.3-167.9-158.0 81.7 27.5 -8.4 10.5 82 60HH F - 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