==== 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 BLOOD CLOTTING/HYDROLASE INHIBITOR 21-NOV-07 2ZDA . COMPND 2 MOLECULE: THROMBIN LIGHT CHAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR B.BAUM,A.HEINE,G.KLEBE . 291 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13258.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 174 59.8 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 . 77 26.5 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 . 2 0.7 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 . 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 . 19 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 33 11.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 26 8.9 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 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 . 4 4 0 4 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 1CL E > 0 0 85 0, 0.0 3,-2.7 0, 0.0 63,-0.0 0.000 360.0 360.0 360.0 144.4 15.2 18.2 18.6 2 1BL A T 3 + 0 0 97 1,-0.3 0, 0.0 0, 0.0 0, 0.0 0.796 360.0 39.9 -47.4 -36.3 13.3 21.1 20.1 3 1AL D T > S+ 0 0 78 145,-0.0 3,-1.2 2,-0.0 -1,-0.3 0.215 87.7 139.5 -98.9 7.3 10.1 19.5 18.8 4 1 L a T < + 0 0 17 -3,-2.7 144,-0.2 1,-0.2 145,-0.1 -0.190 64.4 18.3 -57.0 150.4 11.0 15.9 19.6 5 2 L G T 3 S+ 0 0 0 142,-3.0 238,-2.0 1,-0.2 2,-0.6 0.585 91.4 114.3 73.8 8.2 8.4 13.5 21.1 6 3 L L < - 0 0 38 -3,-1.2 -1,-0.2 141,-0.3 236,-0.1 -0.967 61.3-140.9-114.4 110.5 5.4 15.6 20.0 7 4 L R > > - 0 0 0 -2,-0.6 5,-3.0 1,-0.1 3,-1.2 -0.550 5.3-141.2 -81.6 132.8 3.4 13.8 17.4 8 5 L P T 3 5S+ 0 0 8 0, 0.0 -1,-0.1 0, 0.0 135,-0.1 0.828 103.3 42.8 -53.8 -36.3 2.0 15.8 14.5 9 6 L L T 3 5S+ 0 0 30 134,-0.4 32,-0.1 31,-0.4 134,-0.0 0.476 130.6 18.5 -96.4 0.5 -1.3 13.8 14.5 10 7 L F T X >S+ 0 0 15 -3,-1.2 5,-2.7 30,-0.1 3,-1.5 0.424 129.2 24.4-128.7 -90.7 -1.7 13.7 18.3 11 8 L E G > 5S+ 0 0 33 1,-0.3 3,-1.3 3,-0.2 5,-0.1 0.847 117.9 59.8 -49.9 -39.8 0.1 16.1 20.7 12 9 L K G 3 > S+ 0 0 38 2,-0.1 3,-1.2 1,-0.1 4,-0.9 0.385 86.1 100.3-131.2 5.6 -4.4 3.9 25.0 20 14CL E H 3> S+ 0 0 13 -3,-0.4 4,-2.0 1,-0.3 3,-0.3 0.823 78.7 64.8 -62.7 -25.5 -2.0 6.6 26.1 21 14DL R H 3> S+ 0 0 141 -4,-0.4 4,-2.5 1,-0.2 -1,-0.3 0.846 91.9 64.1 -65.4 -28.6 -4.2 7.2 29.2 22 14EL E H <> S+ 0 0 38 -3,-1.2 4,-0.9 1,-0.2 -1,-0.2 0.902 104.8 46.0 -57.1 -38.9 -3.3 3.7 30.4 23 14FL L H >X S+ 0 0 1 -4,-0.9 3,-1.1 -3,-0.3 4,-0.6 0.970 110.6 51.7 -67.5 -47.1 0.3 4.9 30.7 24 14GL L H >< S+ 0 0 99 -4,-2.0 3,-1.6 1,-0.3 -2,-0.2 0.898 106.5 54.7 -55.1 -42.0 -0.7 8.1 32.4 25 14HL E H 3< S+ 0 0 132 -4,-2.5 -1,-0.3 1,-0.3 -2,-0.2 0.761 104.0 55.5 -68.0 -22.2 -2.7 6.1 35.0 26 14IL S H << S+ 0 0 14 -3,-1.1 2,-1.6 -4,-0.9 -1,-0.3 0.573 83.7 86.4 -82.7 -14.3 0.3 4.0 35.8 27 14JL Y S << S- 0 0 19 -3,-1.6 2,-0.2 -4,-0.6 -1,-0.1 -0.615 93.9-124.8 -87.9 79.2 2.5 7.1 36.6 28 14KL I 0 0 116 -2,-1.6 -2,-0.1 1,-0.1 -3,-0.1 -0.510 360.0 360.0 -95.2 147.0 1.3 7.1 40.2 29 14LL D 0 0 210 -2,-0.2 -1,-0.1 -4,-0.1 -2,-0.1 -0.842 360.0 360.0 -67.1 360.0 -0.0 9.0 42.1 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,-0.4 0.000 360.0 360.0 360.0 124.9 4.4 -8.1 19.2 32 17 H V B -A 223 0A 13 191,-2.8 191,-1.6 1,-0.2 143,-0.1 -0.826 360.0 -1.1 -95.8 130.2 2.3 -10.7 21.0 33 18 H E S S+ 0 0 125 141,-0.5 -1,-0.2 -2,-0.5 188,-0.2 0.819 101.7 124.2 64.9 32.8 -1.1 -9.8 22.3 34 19 H G - 0 0 27 -3,-0.4 2,-0.3 153,-0.1 153,-0.2 -0.199 55.0-119.1-100.4-160.5 -0.8 -6.2 21.2 35 20 H S E -B 186 0B 58 151,-2.4 151,-2.6 -2,-0.1 2,-0.1 -0.909 33.8 -79.8-136.4 165.1 -3.1 -4.3 18.9 36 21 H D E -B 185 0B 109 -2,-0.3 149,-0.3 149,-0.2 148,-0.1 -0.490 52.2-115.3 -61.4 140.3 -2.9 -2.5 15.5 37 22 H A - 0 0 8 147,-3.2 2,-0.2 59,-0.1 -1,-0.1 -0.330 23.5-118.1 -66.8 151.8 -1.3 1.0 15.7 38 23 H E > - 0 0 51 1,-0.1 3,-1.7 -2,-0.1 4,-0.3 -0.586 47.1 -82.8 -78.0 157.8 -3.3 4.1 14.9 39 24 H I T 3 S+ 0 0 87 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.383 116.3 6.6 -59.7 132.0 -2.0 6.2 12.0 40 25 H G T 3 S+ 0 0 12 -2,-0.1 -31,-0.4 55,-0.1 -1,-0.3 0.634 91.3 126.3 76.2 7.5 0.8 8.5 13.1 41 26 H M S < S+ 0 0 6 -3,-1.7 -2,-0.1 1,-0.3 -34,-0.1 0.756 83.7 22.1 -72.3 -27.9 0.9 6.9 16.6 42 27 H S > + 0 0 12 -4,-0.3 3,-2.6 102,-0.1 -1,-0.3 -0.574 69.6 165.7-136.3 66.9 4.6 6.1 16.5 43 28 H P T 3 S+ 0 0 3 0, 0.0 103,-2.0 0, 0.0 51,-0.2 0.558 75.6 60.7 -73.9 -3.7 6.1 8.5 13.9 44 29 H W T 3 S+ 0 0 2 101,-0.2 18,-2.2 103,-0.1 2,-0.2 0.431 76.7 120.9 -93.9 -1.5 9.6 7.7 15.1 45 30 H Q E < -J 61 0C 2 -3,-2.6 49,-0.9 16,-0.2 50,-0.4 -0.448 44.5-168.0 -69.8 132.2 9.2 4.0 14.2 46 31 H V E -JK 60 93C 0 14,-2.5 14,-1.2 -2,-0.2 2,-0.5 -0.930 14.0-147.4-120.9 140.6 11.8 2.8 11.7 47 32 H M E -JK 59 92C 0 45,-2.9 45,-2.5 -2,-0.4 2,-0.5 -0.957 10.4-147.2-105.0 124.3 11.9 -0.4 9.8 48 33 H L E -JK 58 91C 2 10,-2.8 9,-3.3 -2,-0.5 10,-1.4 -0.834 25.0-163.4 -85.1 124.1 15.4 -1.8 9.0 49 34 H F E -JK 56 90C 0 41,-3.4 41,-2.0 -2,-0.5 2,-0.3 -0.939 17.2-130.8-121.2 131.6 15.1 -3.5 5.7 50 35 H R E > -JK 55 89C 84 5,-3.8 5,-1.0 -2,-0.4 39,-0.2 -0.652 11.9-147.1 -80.4 135.6 17.4 -6.1 4.0 51 36 H K E 5S+J 54 0C 47 37,-2.0 3,-0.3 -2,-0.3 -1,-0.1 0.808 80.3 44.6 -68.4 -36.1 18.2 -5.2 0.4 52 36AH S T 5S+ 0 0 100 1,-0.5 -1,-0.3 36,-0.4 2,-0.2 -0.745 120.3 22.1-164.2 115.7 18.4 -8.8 -0.8 53 37 H P T 5S- 0 0 76 0, 0.0 2,-0.6 0, 0.0 -1,-0.5 0.554 104.5-124.6 -69.9 145.2 16.5 -10.9 -0.1 54 38 H Q E 5 +J 51 0C 59 -3,-0.3 232,-0.4 -2,-0.2 2,-0.3 -0.551 57.8 130.1 -69.8 110.2 14.1 -8.1 0.5 55 39 H E E < -J 50 0C 60 -5,-1.0 -5,-3.8 -2,-0.6 2,-0.3 -0.984 63.1 -86.7-157.6 162.0 12.9 -8.6 4.1 56 40 H L E +J 49 0C 33 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.524 37.5 176.5 -68.3 133.4 12.3 -7.0 7.4 57 41 H L E - 0 0 32 -9,-3.3 2,-0.3 1,-0.4 170,-0.2 0.791 54.8 -40.2-104.2 -37.4 15.5 -7.1 9.5 58 42 H b E -J 48 0C 2 -10,-1.4 -10,-2.8 170,-0.1 -1,-0.4 -0.968 54.8 -94.7-170.3 170.6 14.6 -5.2 12.7 59 43 H G E +J 47 0C 2 170,-3.7 12,-0.4 -2,-0.3 2,-0.3 -0.467 40.7 167.2 -94.0 176.1 12.9 -2.2 14.2 60 44 H A E -J 46 0C 0 -14,-1.2 -14,-2.5 -2,-0.2 2,-0.4 -0.916 24.2-117.0-171.7 177.3 14.6 1.1 15.0 61 45 H S E -JL 45 69C 0 8,-2.4 8,-2.6 -2,-0.3 2,-0.6 -0.991 13.7-125.4-141.0 148.9 13.8 4.6 15.9 62 46 H L E + L 0 68C 0 -18,-2.2 86,-2.3 -2,-0.4 6,-0.2 -0.774 28.6 167.7 -89.3 123.3 14.3 8.1 14.5 63 47 H I - 0 0 15 4,-2.5 2,-0.3 -2,-0.6 5,-0.2 0.498 68.9 -9.8-116.0 -5.1 16.1 10.4 16.9 64 48 H S S S- 0 0 23 3,-1.1 -1,-0.3 85,-0.1 3,-0.2 -0.936 87.9 -78.0-168.6-175.6 16.8 13.3 14.6 65 49 H D S S+ 0 0 69 -2,-0.3 74,-3.0 1,-0.2 72,-0.1 0.693 129.5 23.6 -74.2 -10.0 16.7 14.0 10.8 66 50 H R S S+ 0 0 60 72,-0.2 69,-2.5 1,-0.1 2,-0.4 0.403 109.1 77.7-129.2 1.5 19.9 12.1 10.2 67 51 H W E - M 0 134C 4 67,-0.2 -4,-2.5 -3,-0.2 -3,-1.1 -0.968 48.8-173.0-123.8 135.7 20.3 9.6 13.2 68 52 H V E -LM 62 133C 0 65,-2.3 65,-2.4 -2,-0.4 2,-0.4 -0.968 12.5-148.3-122.8 136.4 18.5 6.3 13.8 69 53 H L E +LM 61 132C 0 -8,-2.6 -8,-2.4 -2,-0.4 2,-0.2 -0.826 29.2 147.2-104.0 137.2 18.8 4.2 17.0 70 54 H T E - M 0 131C 0 61,-2.5 61,-1.8 -2,-0.4 2,-0.4 -0.850 49.2 -74.4-148.7-171.9 18.6 0.4 17.1 71 55 H A > - 0 0 0 -12,-0.4 3,-1.5 -2,-0.2 4,-0.4 -0.763 32.3-134.3 -89.5 138.9 19.9 -2.7 18.9 72 56 H A G >> S+ 0 0 0 -2,-0.4 4,-2.9 1,-0.3 3,-2.5 0.897 104.7 64.1 -59.0 -36.4 23.4 -3.8 18.1 73 57 H H G 34 S+ 0 0 15 1,-0.3 -1,-0.3 2,-0.2 156,-0.0 0.683 90.8 67.5 -65.2 -16.0 22.3 -7.4 17.7 74 58 H b G <4 S+ 0 0 2 -3,-1.5 -1,-0.3 1,-0.1 -2,-0.2 0.725 116.7 24.0 -67.7 -24.1 20.3 -6.3 14.7 75 59 H L T <4 S+ 0 0 0 -3,-2.5 9,-2.9 -4,-0.4 2,-0.4 0.702 129.9 31.6-115.2 -32.7 23.6 -5.6 13.0 76 60 H L E < +P 83 0D 29 -4,-2.9 -1,-0.3 7,-0.2 7,-0.2 -0.950 53.8 138.7-137.9 116.5 26.1 -7.8 14.6 77 60AH Y E > > -P 82 0D 51 5,-2.9 3,-2.4 -2,-0.4 5,-1.7 -0.541 22.4-172.6-154.4 78.4 25.7 -11.2 16.2 78 60BH P G > 5S+ 0 0 45 0, 0.0 3,-2.2 0, 0.0 -1,-0.1 0.784 79.7 67.2 -49.5 -37.1 28.5 -13.6 15.3 79 60CH P G 3 5S+ 0 0 72 0, 0.0 44,-0.0 0, 0.0 43,-0.0 0.818 111.4 38.1 -54.3 -24.2 26.9 -16.8 16.8 80 60DH W G < 5S- 0 0 182 -3,-2.4 3,-0.1 2,-0.1 0, 0.0 0.195 118.9-110.3-108.1 15.0 24.3 -16.5 14.0 81 60EH D T < 5 + 0 0 156 -3,-2.2 2,-0.6 1,-0.2 0, 0.0 0.755 67.7 151.4 63.5 27.0 26.8 -15.3 11.3 82 60FH K E < +P 77 0D 44 -5,-1.7 -5,-2.9 2,-0.0 -1,-0.2 -0.779 5.7 138.5 -97.2 122.5 25.2 -11.9 11.4 83 60GH N E -P 76 0D 119 -2,-0.6 -7,-0.2 -7,-0.2 2,-0.2 -0.563 28.8-169.8-155.5 83.1 27.4 -8.9 10.5 84 60HH F - 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