==== 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 19-MAR-12 4E7R . COMPND 2 MOLECULE: THROMBIN LIGHT CHAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR E.RUEHMANN,A.HEINE,G.KLEBE . 578 8 8 6 2 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 24209.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 355 61.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 0.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 154 26.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 7 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 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 . 42 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 67 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 54 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 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 2 4 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 9 8 0 8 6 4 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 . 2 0 0 0 0 2 0 2 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 89 0, 0.0 177,-0.2 0, 0.0 91,-0.0 0.000 360.0 360.0 360.0 6.2 -1.4 22.7 18.7 2 1BL A + 0 0 86 175,-0.1 175,-0.0 1,-0.0 0, 0.0 0.445 360.0 47.2-115.2 -15.9 -4.6 23.8 20.5 3 1AL D S > S+ 0 0 76 173,-0.1 3,-1.0 3,-0.0 174,-0.1 0.036 93.5 143.0-102.6 21.6 -6.5 20.8 19.1 4 1 L a T 3 + 0 0 15 1,-0.2 172,-0.2 172,-0.1 3,-0.1 -0.192 54.5 17.3 -68.2 152.7 -3.5 18.6 20.1 5 2 L G T 3 S+ 0 0 0 170,-2.3 265,-1.6 264,-0.2 2,-0.6 0.556 90.8 114.6 72.2 8.2 -3.7 15.1 21.4 6 3 L L < - 0 0 35 -3,-1.0 -1,-0.2 169,-0.3 263,-0.1 -0.948 60.1-143.3-114.0 109.9 -7.3 14.5 20.2 7 4 L R > > - 0 0 0 -2,-0.6 5,-2.4 1,-0.1 3,-1.5 -0.566 6.5-140.5 -81.7 129.5 -7.4 11.8 17.5 8 5 L P T 3 5S+ 0 0 5 0, 0.0 5,-0.2 0, 0.0 -1,-0.1 0.885 104.0 42.4 -50.5 -44.9 -9.8 12.3 14.6 9 6 L L T 3 5S+ 0 0 28 162,-0.5 60,-0.1 59,-0.3 -2,-0.1 0.421 130.6 20.3 -87.5 2.4 -10.7 8.6 14.6 10 7 L F T X >S+ 0 0 15 -3,-1.5 5,-2.9 58,-0.1 3,-0.7 0.456 127.5 23.9-130.7 -86.5 -10.9 8.2 18.3 11 8 L E G > 5S+ 0 0 29 3,-0.2 3,-1.3 1,-0.2 -5,-0.1 0.890 120.7 57.2 -54.0 -41.6 -11.4 11.1 20.8 12 9 L K G 3 - 0 0 7 -2,-0.3 3,-0.5 1,-0.1 4,-0.4 -0.456 34.6 -97.7 -84.4 169.3 -8.8 2.2 21.2 18 14AL K T 3 S+ 0 0 82 1,-0.2 -1,-0.1 -2,-0.1 4,-0.1 0.734 114.0 21.6 -60.0 -29.2 -8.3 -1.4 22.3 19 14BL T T >> S+ 0 0 40 2,-0.1 3,-1.0 1,-0.1 4,-0.7 0.408 86.0 101.1-126.2 5.6 -5.8 -0.8 25.0 20 14CL E H X> S+ 0 0 12 -3,-0.5 4,-1.8 1,-0.3 3,-1.2 0.854 78.8 64.3 -63.3 -31.9 -6.1 2.8 26.3 21 14DL R H 3> S+ 0 0 39 -4,-0.4 4,-2.8 1,-0.3 -1,-0.3 0.859 92.6 63.9 -56.4 -35.1 -8.1 1.7 29.3 22 14EL E H <> S+ 0 0 42 -3,-1.0 4,-0.7 1,-0.2 -1,-0.3 0.845 104.7 47.2 -56.1 -33.8 -4.9 -0.2 30.4 23 14FL L H XX S+ 0 0 1 -3,-1.2 3,-1.0 -4,-0.7 4,-0.8 0.956 111.5 48.3 -70.7 -51.4 -3.3 3.3 30.7 24 14GL L H >< S+ 0 0 104 -4,-1.8 3,-0.9 1,-0.3 -2,-0.2 0.864 108.3 55.0 -58.8 -38.7 -6.2 4.9 32.6 25 14HL E H 3< S+ 0 0 151 -4,-2.8 -1,-0.3 1,-0.3 -2,-0.2 0.736 103.5 55.7 -70.4 -23.4 -6.3 2.0 35.0 26 14IL S H << S+ 0 0 18 -3,-1.0 2,-1.8 -4,-0.7 -1,-0.3 0.692 85.5 89.3 -78.7 -17.8 -2.6 2.4 35.8 27 14JL Y << 0 0 27 -3,-0.9 -1,-0.1 -4,-0.8 165,-0.0 -0.552 360.0 360.0 -85.2 83.1 -3.3 6.1 36.8 28 14KL I 0 0 177 -2,-1.8 -1,-0.2 0, 0.0 -2,-0.1 0.940 360.0 360.0 -86.9 360.0 -4.0 5.5 40.5 29 !* 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 30 1001CM E > 0 0 87 0, 0.0 3,-1.6 0, 0.0 314,-0.0 0.000 360.0 360.0 360.0 153.2 -24.6 1.7 -17.6 31 1001BM A T 3 + 0 0 94 1,-0.3 0, 0.0 0, 0.0 0, 0.0 0.771 360.0 44.8 -63.2 -27.5 -25.0 5.2 -19.1 32 1001AM D T > S+ 0 0 67 396,-0.0 3,-1.1 2,-0.0 -1,-0.3 0.107 83.2 141.6-106.3 19.6 -21.5 6.3 -18.0 33 1001 M b T < + 0 0 20 -3,-1.6 395,-0.2 1,-0.2 396,-0.1 -0.255 63.7 15.9 -63.9 150.1 -19.6 3.2 -19.0 34 1002 M G T 3 S+ 0 0 0 393,-2.5 489,-1.8 488,-0.2 2,-0.6 0.571 92.4 113.9 70.3 10.7 -16.1 3.4 -20.5 35 1003 M L < - 0 0 31 -3,-1.1 -1,-0.2 392,-0.3 487,-0.1 -0.966 60.5-141.7-115.0 114.6 -15.5 7.0 -19.5 36 1004 M R > > - 0 0 0 -2,-0.6 5,-2.4 1,-0.1 3,-1.5 -0.630 7.5-141.5 -86.6 130.8 -12.7 7.2 -16.9 37 1005 M P T 3 5S+ 0 0 15 0, 0.0 -1,-0.1 0, 0.0 386,-0.1 0.826 104.6 42.8 -54.5 -37.9 -12.9 9.6 -14.0 38 1006 M L T 3 5S+ 0 0 28 385,-0.5 283,-0.1 282,-0.3 385,-0.1 0.452 130.1 19.8 -92.1 0.4 -9.2 10.4 -14.2 39 1007 M F T X >S+ 0 0 14 -3,-1.5 5,-3.1 281,-0.1 3,-0.9 0.481 128.4 22.6-128.6 -84.5 -9.1 10.6 -18.0 40 1008 M E G > 5S+ 0 0 32 1,-0.2 3,-1.2 3,-0.2 -5,-0.1 0.883 119.8 59.2 -57.7 -40.1 -12.1 11.2 -20.3 41 1009 M K G 3 - 0 0 5 -2,-0.3 3,-0.6 1,-0.1 4,-0.4 -0.350 35.8 -94.7 -78.1 168.7 -3.2 8.7 -21.0 47 1014AM K T 3 S+ 0 0 84 1,-0.2 -1,-0.1 2,-0.1 4,-0.1 0.643 115.4 20.4 -61.3 -21.3 0.3 8.1 -22.3 48 1014BM T T >> S+ 0 0 41 2,-0.1 3,-0.8 1,-0.1 4,-0.8 0.379 85.0 102.7-133.6 7.6 -0.5 5.7 -25.1 49 1014CM E H <> S+ 0 0 14 -3,-0.6 4,-1.7 1,-0.3 3,-0.4 0.806 78.7 65.5 -66.8 -24.9 -4.2 5.9 -26.1 50 1014DM R H 3> S+ 0 0 39 -4,-0.4 4,-3.1 1,-0.2 -1,-0.3 0.891 92.5 62.8 -57.7 -39.9 -3.1 7.9 -29.2 51 1014EM E H <> S+ 0 0 41 -3,-0.8 4,-1.0 1,-0.2 -1,-0.2 0.869 103.8 48.1 -53.5 -39.5 -1.4 4.7 -30.4 52 1014FM L H >X S+ 0 0 1 -4,-0.8 4,-0.8 -3,-0.4 3,-0.6 0.936 111.8 48.4 -64.5 -46.8 -4.8 3.0 -30.5 53 1014GM L H >< S+ 0 0 103 -4,-1.7 3,-1.0 1,-0.3 -2,-0.2 0.892 107.0 56.0 -65.4 -40.2 -6.4 5.9 -32.4 54 1014HM E H 3< S+ 0 0 143 -4,-3.1 -1,-0.3 1,-0.3 -2,-0.2 0.774 103.5 55.6 -63.1 -26.9 -3.6 6.0 -34.9 55 1014IM S H << S+ 0 0 16 -4,-1.0 2,-2.3 -3,-0.6 -1,-0.3 0.723 84.3 88.5 -76.8 -19.5 -4.2 2.3 -35.7 56 1014JM Y << 0 0 28 -3,-1.0 -1,-0.2 -4,-0.8 388,-0.1 -0.451 360.0 360.0 -82.7 71.9 -7.9 3.0 -36.5 57 1014KM I 0 0 176 -2,-2.3 -1,-0.2 -3,-0.0 -2,-0.1 0.926 360.0 360.0 -88.1 360.0 -7.3 3.8 -40.2 58 !* 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 59 16 H I 0 0 1 0, 0.0 2,-0.4 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 129.9 8.9 -2.8 19.1 60 17 H V B +A 250 0A 10 190,-2.9 190,-1.5 1,-0.2 143,-0.1 -0.864 360.0 1.3-103.8 133.9 9.2 -6.1 20.9 61 18 H E S S+ 0 0 129 141,-0.5 -1,-0.2 -2,-0.4 187,-0.2 0.784 102.6 123.3 62.7 29.8 6.2 -7.9 22.3 62 19 H G - 0 0 26 -3,-0.4 2,-0.3 140,-0.1 152,-0.2 -0.239 53.0-125.2-100.1-163.8 3.9 -5.2 21.0 63 20 H S E -B 213 0B 62 150,-2.5 150,-2.5 -2,-0.1 2,-0.1 -0.922 34.6 -72.5-141.1 166.5 0.9 -5.5 18.7 64 21 H D E -B 212 0B 104 -2,-0.3 148,-0.2 148,-0.2 147,-0.1 -0.399 52.2-124.4 -58.0 127.3 -0.4 -4.0 15.4 65 22 H A - 0 0 6 146,-3.0 2,-0.2 -2,-0.1 -1,-0.1 -0.347 25.0-114.3 -63.9 154.8 -1.5 -0.4 15.9 66 23 H E > - 0 0 68 1,-0.1 3,-1.9 -2,-0.0 4,-0.3 -0.540 45.1 -80.0 -83.5 161.4 -5.1 0.4 14.9 67 24 H I T 3 S+ 0 0 58 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.395 117.9 4.0 -60.5 131.7 -5.7 2.8 12.0 68 25 H G T 3 S+ 0 0 12 2,-0.1 -59,-0.3 54,-0.1 -1,-0.3 0.585 91.9 127.7 69.0 9.4 -5.4 6.4 13.2 69 26 H M S < S+ 0 0 8 -3,-1.9 -2,-0.1 1,-0.3 -1,-0.1 0.778 84.3 21.3 -67.5 -27.5 -4.3 5.2 16.7 70 27 H S > + 0 0 12 -4,-0.3 3,-2.5 102,-0.1 -1,-0.3 -0.509 69.7 166.5-141.7 66.6 -1.1 7.3 16.6 71 28 H P T 3 S+ 0 0 3 0, 0.0 103,-1.8 0, 0.0 51,-0.2 0.553 75.6 61.6 -72.6 -5.6 -1.7 10.1 14.0 72 29 H W T 3 S+ 0 0 3 101,-0.2 18,-2.0 103,-0.1 2,-0.2 0.363 76.5 122.6 -90.5 0.5 1.3 12.1 15.3 73 30 H Q E < -J 89 0C 2 -3,-2.5 49,-1.0 16,-0.2 2,-0.4 -0.461 42.7-170.3 -68.9 130.5 3.6 9.2 14.3 74 31 H V E -JK 88 121C 0 14,-2.5 14,-1.0 -2,-0.2 2,-0.5 -0.960 14.5-146.1-121.4 140.1 6.3 10.3 11.9 75 32 H M E -JK 87 120C 0 45,-2.6 45,-2.9 -2,-0.4 2,-0.6 -0.935 10.4-145.1-103.4 124.9 8.8 8.1 10.0 76 33 H L E -JK 86 119C 0 10,-2.8 9,-3.0 -2,-0.5 10,-1.1 -0.800 24.8-165.0 -84.2 119.8 12.2 9.5 9.3 77 34 H F E -JK 84 118C 0 41,-3.2 41,-2.4 -2,-0.6 2,-0.3 -0.922 16.4-138.2-119.7 122.6 13.2 8.2 5.9 78 35 H R E > -JK 83 117C 67 5,-2.6 5,-1.2 -2,-0.5 39,-0.2 -0.586 11.9-148.5 -73.4 134.5 16.7 8.2 4.4 79 36 H K T 5S+ 0 0 45 37,-2.6 3,-0.2 -2,-0.3 -1,-0.1 0.958 75.9 53.1 -68.8 -52.1 16.6 9.2 0.7 80 36AH S T 5S+ 0 0 100 36,-0.4 -1,-0.3 1,-0.4 2,-0.1 -0.969 120.2 18.7-141.6 115.5 19.5 7.1 -0.6 81 37 H P T 5S- 0 0 72 0, 0.0 2,-0.6 0, 0.0 -1,-0.4 0.652 104.5-122.2 -73.9 155.5 19.5 4.3 0.0 82 38 H Q T 5 + 0 0 56 -3,-0.2 482,-0.4 -2,-0.1 2,-0.3 -0.524 58.9 129.7 -67.9 111.5 15.8 4.4 0.8 83 39 H E E < -J 78 0C 69 -5,-1.2 -5,-2.6 -2,-0.6 2,-0.3 -0.986 62.3 -89.8-157.4 163.3 15.4 3.1 4.3 84 40 H L E +J 77 0C 35 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.581 36.9 174.8 -74.0 134.9 13.8 3.7 7.7 85 41 H L E - 0 0 28 -9,-3.0 2,-0.3 1,-0.4 169,-0.2 0.790 54.9 -38.1-101.5 -52.5 16.1 5.8 9.9 86 42 H c E -J 76 0C 7 -10,-1.1 -10,-2.8 169,-0.1 -1,-0.4 -0.946 54.6 -96.0-163.7 168.1 14.0 6.5 13.0 87 43 H G E +J 75 0C 1 169,-3.2 12,-0.4 -2,-0.3 2,-0.3 -0.390 40.5 168.4 -87.6 179.4 10.7 7.3 14.5 88 44 H A E -J 74 0C 0 -14,-1.0 -14,-2.5 -2,-0.1 2,-0.3 -0.942 23.5-118.7-175.4 174.8 9.6 10.9 15.3 89 45 H S E -JL 73 97C 0 8,-2.7 8,-2.5 -2,-0.3 2,-0.6 -0.979 14.0-125.0-137.9 152.4 6.5 12.8 16.2 90 46 H L E + L 0 96C 0 -18,-2.0 86,-2.3 -2,-0.3 6,-0.2 -0.820 28.6 168.6 -95.1 118.0 4.3 15.7 14.8 91 47 H I - 0 0 12 4,-2.0 2,-0.3 -2,-0.6 5,-0.2 0.511 69.1 -12.0-109.4 -6.8 3.9 18.5 17.3 92 48 H S S S- 0 0 21 3,-1.1 -1,-0.2 85,-0.1 75,-0.1 -0.923 87.5 -76.5-166.7-170.8 2.4 21.1 15.0 93 49 H D S S+ 0 0 69 -2,-0.3 74,-2.3 1,-0.2 72,-0.1 0.619 129.0 24.4 -75.9 -10.1 1.9 21.7 11.2 94 50 H R S S+ 0 0 54 72,-0.2 69,-3.1 1,-0.1 2,-0.4 0.485 109.3 76.7-128.9 -11.9 5.5 22.6 10.7 95 51 H W E - M 0 162C 11 67,-0.2 -4,-2.0 65,-0.0 -3,-1.1 -0.907 48.3-173.2-116.8 137.0 7.5 21.0 13.5 96 52 H V E -LM 90 161C 0 65,-2.5 65,-2.6 -2,-0.4 2,-0.3 -0.988 12.6-148.7-126.9 132.1 8.6 17.4 14.1 97 53 H L E +LM 89 160C 0 -8,-2.5 -8,-2.7 -2,-0.4 2,-0.3 -0.779 28.6 147.7 -99.8 140.1 10.3 16.1 17.2 98 54 H T E - 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