==== 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 30-SEP-08 3EQ0 . COMPND 2 MOLECULE: THROMBIN LIGHT CHAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR B.BAUM,A.HEINE,G.KLEBE,T.STEINMETZER . 283 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12322.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 170 60.1 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 . 79 27.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 0.4 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 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 11.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 24 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.8 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 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 . 5 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 1BL A 0 0 128 0, 0.0 146,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 80.1 13.3 20.8 20.4 2 1AL D > + 0 0 74 144,-0.1 3,-1.3 3,-0.0 145,-0.1 0.212 360.0 138.8-116.3 6.9 10.0 19.5 19.0 3 1 L a T 3 + 0 0 36 1,-0.2 143,-0.2 143,-0.1 3,-0.1 -0.137 62.8 18.9 -52.0 146.1 10.9 15.9 19.7 4 2 L G T 3 S+ 0 0 0 141,-2.8 235,-2.1 1,-0.2 2,-0.6 0.521 89.8 113.6 75.4 7.8 8.2 13.6 21.0 5 3 L L < - 0 0 34 -3,-1.3 -1,-0.2 140,-0.3 233,-0.1 -0.969 60.2-143.2-110.2 107.9 5.2 15.7 20.0 6 4 L R > > - 0 0 0 -2,-0.6 5,-2.5 1,-0.1 3,-1.5 -0.634 7.0-138.2 -81.9 134.3 3.3 13.8 17.4 7 5 L P T 3 5S+ 0 0 15 0, 0.0 -1,-0.1 0, 0.0 134,-0.1 0.802 103.7 42.0 -50.6 -39.0 1.7 15.8 14.5 8 6 L L T 3 5S+ 0 0 26 133,-0.4 31,-0.1 30,-0.4 133,-0.0 0.433 130.3 20.5 -96.9 2.0 -1.5 13.8 14.5 9 7 L F T X >S+ 0 0 15 -3,-1.5 5,-2.4 29,-0.1 3,-1.5 0.391 128.7 23.5-131.2 -92.9 -1.9 13.6 18.4 10 8 L E G > 5S+ 0 0 32 1,-0.3 3,-1.5 3,-0.2 -5,-0.1 0.841 121.0 56.6 -50.9 -39.9 -0.1 16.1 20.7 11 9 L K G 3 > S+ 0 0 49 2,-0.1 3,-1.2 1,-0.1 4,-0.9 0.456 84.8 102.8-130.6 8.8 -4.5 3.8 25.1 19 14CL E H 3> S+ 0 0 13 -3,-0.4 4,-1.9 1,-0.3 3,-0.5 0.836 79.6 64.3 -58.2 -30.9 -2.0 6.6 26.1 20 14DL R H 3> S+ 0 0 121 -4,-0.4 4,-2.8 1,-0.2 -1,-0.3 0.833 90.2 64.1 -68.1 -26.7 -4.2 7.1 29.3 21 14EL E H <> S+ 0 0 59 -3,-1.2 4,-0.9 2,-0.2 -1,-0.2 0.898 105.8 46.7 -53.6 -42.7 -3.3 3.5 30.5 22 14FL L H >X S+ 0 0 0 -4,-0.9 3,-1.1 -3,-0.5 4,-0.7 0.969 111.1 49.2 -66.1 -48.1 0.3 4.8 30.7 23 14GL L H >< S+ 0 0 75 -4,-1.9 3,-1.7 1,-0.3 -2,-0.2 0.940 107.7 55.8 -56.3 -43.8 -0.7 8.1 32.5 24 14HL E H 3< S+ 0 0 128 -4,-2.8 -1,-0.3 1,-0.3 -2,-0.2 0.711 104.0 54.6 -65.6 -18.0 -2.7 6.1 35.0 25 14IL S H << S+ 0 0 18 -3,-1.1 2,-1.8 -4,-0.9 -1,-0.3 0.585 81.8 91.0 -86.7 -9.2 0.3 4.0 35.9 26 14JL Y << 0 0 31 -3,-1.7 -1,-0.1 -4,-0.7 135,-0.0 -0.550 360.0 360.0 -89.8 76.6 2.5 7.0 36.7 27 14KL I 0 0 165 -2,-1.8 -2,-0.1 -3,-0.0 135,-0.1 -0.510 360.0 360.0-109.0 360.0 1.4 6.8 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,-0.5 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 125.3 4.6 -8.0 19.0 30 17 H V B -A 219 0A 7 189,-2.9 189,-1.1 1,-0.2 143,-0.1 -0.808 360.0 -1.7-102.0 126.8 2.5 -10.6 21.0 31 18 H E S S+ 0 0 126 -2,-0.5 -1,-0.2 141,-0.5 186,-0.2 0.830 101.6 121.7 67.4 28.7 -0.9 -9.7 22.3 32 19 H G - 0 0 23 -3,-0.4 2,-0.3 151,-0.1 151,-0.2 -0.100 54.5-118.9 -96.9-155.7 -0.8 -6.2 21.0 33 20 H S E -B 182 0B 73 149,-2.4 149,-2.5 -3,-0.1 2,-0.2 -0.930 34.4 -78.5-142.6 168.7 -3.1 -4.3 18.7 34 21 H D E -B 181 0B 110 -2,-0.3 147,-0.2 147,-0.2 146,-0.1 -0.508 53.3-117.1 -67.9 135.3 -2.9 -2.5 15.4 35 22 H A - 0 0 6 145,-2.9 2,-0.2 -2,-0.2 -1,-0.1 -0.345 23.9-114.6 -65.2 149.4 -1.3 1.0 15.7 36 23 H E > - 0 0 46 1,-0.1 3,-1.9 -2,-0.1 4,-0.3 -0.524 47.2 -83.7 -69.7 152.9 -3.3 4.1 14.9 37 24 H I T 3 S+ 0 0 86 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.381 116.5 6.4 -57.8 130.5 -2.1 6.1 11.9 38 25 H G T 3 S+ 0 0 11 2,-0.1 -30,-0.4 104,-0.1 -1,-0.3 0.634 90.8 125.2 70.3 14.1 0.7 8.5 13.2 39 26 H M S < S+ 0 0 6 -3,-1.9 -2,-0.1 1,-0.3 -1,-0.1 0.754 84.6 23.3 -74.5 -26.8 0.8 6.9 16.7 40 27 H S > + 0 0 13 -4,-0.3 3,-2.3 102,-0.1 -1,-0.3 -0.527 68.7 165.3-137.7 66.7 4.5 6.2 16.5 41 28 H P T 3 S+ 0 0 2 0, 0.0 103,-1.9 0, 0.0 51,-0.2 0.517 76.7 59.9 -73.9 -6.4 6.0 8.6 13.9 42 29 H W T 3 S+ 0 0 3 101,-0.2 18,-2.5 103,-0.1 104,-0.1 0.451 76.6 121.0 -89.8 -5.2 9.5 7.8 15.1 43 30 H Q E < -J 59 0C 2 -3,-2.3 49,-0.9 16,-0.2 50,-0.4 -0.386 44.4-168.1 -66.5 131.2 9.1 4.0 14.3 44 31 H V E -JK 58 91C 0 14,-2.6 14,-1.2 47,-0.2 2,-0.5 -0.949 14.2-145.7-122.6 141.0 11.8 2.9 11.8 45 32 H M E -JK 57 90C 0 45,-2.7 45,-2.5 -2,-0.4 2,-0.6 -0.956 11.1-144.9-105.5 121.3 11.9 -0.4 9.8 46 33 H L E -JK 56 89C 0 10,-2.8 9,-2.9 -2,-0.5 10,-1.2 -0.800 27.3-160.9 -79.7 121.0 15.4 -1.8 9.2 47 34 H F E -JK 54 88C 0 41,-3.4 41,-2.1 -2,-0.6 2,-0.4 -0.908 17.2-133.8-118.5 132.1 15.2 -3.3 5.7 48 35 H R E > -JK 53 87C 79 5,-3.7 5,-1.2 -2,-0.4 39,-0.2 -0.705 10.0-152.6 -81.4 134.2 17.3 -5.9 4.0 49 36 H K E 5S+J 52 0C 66 37,-2.3 3,-0.4 -2,-0.4 -1,-0.1 0.742 79.5 42.4 -76.1 -31.9 18.2 -4.9 0.4 50 36AH S T 5S+ 0 0 79 1,-0.6 -1,-0.3 36,-0.4 2,-0.1 -0.779 121.6 24.0-165.8 113.6 18.6 -8.6 -0.8 51 37 H P T 5S- 0 0 76 0, 0.0 -1,-0.6 0, 0.0 2,-0.4 0.504 105.1-126.9 -66.3 136.8 16.7 -10.8 0.0 52 38 H Q E 5 +J 49 0C 60 -3,-0.4 227,-0.3 -2,-0.1 2,-0.3 -0.370 57.9 124.0 -60.6 114.8 14.2 -8.0 0.6 53 39 H E E < -J 48 0C 73 -5,-1.2 -5,-3.7 -2,-0.4 2,-0.3 -0.989 64.9 -80.3-163.2 165.7 12.9 -8.5 4.1 54 40 H L E +J 47 0C 38 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.497 37.8 171.6 -65.6 128.6 12.4 -7.1 7.6 55 41 H L E - 0 0 25 -9,-2.9 2,-0.3 1,-0.4 -1,-0.2 0.796 55.8 -44.4 -99.1 -50.4 15.5 -7.2 9.7 56 42 H b E -J 46 0C 1 -10,-1.2 -10,-2.8 168,-0.1 -1,-0.4 -0.959 53.5 -89.3-165.2 170.9 14.6 -5.2 12.7 57 43 H G E +J 45 0C 2 168,-3.2 12,-0.4 -2,-0.3 2,-0.3 -0.464 39.8 165.6 -89.7 172.2 12.9 -2.2 14.3 58 44 H A E -J 44 0C 0 -14,-1.2 -14,-2.6 -2,-0.2 2,-0.3 -0.946 23.8-121.4-171.7 175.7 14.6 1.1 15.0 59 45 H S E -JL 43 67C 0 8,-2.1 8,-2.7 -2,-0.3 2,-0.6 -0.994 15.2-120.9-142.3 148.5 13.7 4.7 15.9 60 46 H L E + L 0 66C 0 -18,-2.5 86,-2.2 -2,-0.3 6,-0.2 -0.787 30.7 165.7 -85.8 121.0 14.2 8.2 14.6 61 47 H I - 0 0 24 4,-2.4 2,-0.3 -2,-0.6 5,-0.2 0.486 69.0 -2.7-114.1 -9.0 16.0 10.5 17.0 62 48 H S S S- 0 0 50 3,-1.2 -1,-0.2 85,-0.1 3,-0.1 -0.924 87.2 -83.9-162.8 178.9 16.9 13.4 14.6 63 49 H D S S+ 0 0 69 -2,-0.3 74,-3.1 1,-0.2 72,-0.1 0.656 129.6 24.2 -70.7 -8.9 16.5 14.2 10.9 64 50 H R S S+ 0 0 17 72,-0.2 69,-2.7 1,-0.1 2,-0.4 0.361 108.8 78.5-133.0 -1.7 19.7 12.2 10.3 65 51 H W E - M 0 132C 25 67,-0.2 -4,-2.4 -3,-0.1 -3,-1.2 -0.966 47.7-172.6-128.6 137.5 20.1 9.7 13.1 66 52 H V E -LM 60 131C 0 65,-2.3 65,-2.6 -2,-0.4 2,-0.4 -0.956 12.0-149.6-126.8 134.4 18.4 6.3 13.8 67 53 H L E +LM 59 130C 0 -8,-2.7 -8,-2.1 -2,-0.4 2,-0.2 -0.880 28.1 147.4-109.1 136.6 18.8 4.3 17.0 68 54 H T E - M 0 129C 0 61,-2.8 61,-2.0 -2,-0.4 2,-0.3 -0.817 49.7 -71.5-150.0-175.7 18.6 0.4 17.1 69 55 H A > - 0 0 0 -12,-0.4 3,-1.3 59,-0.3 4,-0.3 -0.715 34.6-135.1 -77.1 133.9 19.9 -2.8 18.9 70 56 H A G >> S+ 0 0 0 -2,-0.3 4,-3.0 1,-0.2 3,-2.2 0.864 105.0 65.6 -59.5 -34.4 23.5 -3.7 18.1 71 57 H H G 34 S+ 0 0 15 1,-0.3 -1,-0.2 2,-0.2 154,-0.0 0.685 89.2 68.3 -68.0 -15.7 22.4 -7.3 17.7 72 58 H b G <4 S+ 0 0 0 -3,-1.3 -1,-0.3 1,-0.1 -2,-0.2 0.758 116.8 22.1 -68.0 -26.7 20.4 -6.1 14.7 73 59 H L T <4 S+ 0 0 1 -3,-2.2 9,-2.8 -4,-0.3 2,-0.4 0.679 131.9 33.9-109.9 -34.8 23.7 -5.4 12.9 74 60 H L E < +P 81 0D 35 -4,-3.0 7,-0.2 7,-0.2 -1,-0.2 -0.944 56.1 137.4-137.5 111.5 26.2 -7.6 14.6 75 60AH Y E > > -P 80 0D 47 5,-2.8 3,-2.3 -2,-0.4 5,-1.8 -0.541 21.7-175.1-151.7 81.1 25.5 -11.0 16.1 76 60BH P G > 5S+ 0 0 47 0, 0.0 3,-2.0 0, 0.0 -1,-0.1 0.802 77.9 70.0 -53.3 -34.9 28.3 -13.5 15.4 77 60CH P G 3 5S+ 0 0 70 0, 0.0 44,-0.0 0, 0.0 -2,-0.0 0.808 113.1 33.4 -53.9 -22.8 26.5 -16.6 17.0 78 60DH W G < 5S- 0 0 169 -3,-2.3 3,-0.1 2,-0.1 -3,-0.0 0.130 117.9-109.7-116.2 16.7 24.1 -16.3 14.0 79 60EH D T < 5 + 0 0 160 -3,-2.0 2,-0.5 1,-0.2 -5,-0.0 0.824 65.9 153.7 58.3 34.6 26.7 -15.1 11.4 80 60FH K E < +P 75 0D 41 -5,-1.8 -5,-2.8 2,-0.0 -1,-0.2 -0.847 5.1 141.0 -97.3 127.8 25.0 -11.7 11.4 81 60GH N E -P 74 0D 120 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.592 27.8-169.9-164.4 86.9 27.3 -8.8 10.4 82 60HH F - 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