==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-APR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 21-APR-11 3RML . COMPND 2 MOLECULE: THROMBIN LIGHT CHAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR A.BIELA,A.HEINE,G.KLEBE . 290 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13121.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 180 62.1 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 . 78 26.9 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 . 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 . 19 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 36 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 28 9.7 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 1CL E > 0 0 92 0, 0.0 3,-1.6 0, 0.0 62,-0.0 0.000 360.0 360.0 360.0 -91.6 15.1 18.6 18.3 2 1BL A T 3 + 0 0 88 1,-0.3 146,-0.0 146,-0.0 0, 0.0 0.757 360.0 48.5 -63.7 -23.0 13.3 21.3 20.2 3 1AL D T > S+ 0 0 67 144,-0.0 3,-1.2 2,-0.0 -1,-0.3 0.259 85.2 138.6-100.3 10.6 10.1 19.8 18.8 4 1 L a T < + 0 0 22 -3,-1.6 143,-0.2 1,-0.2 144,-0.1 -0.167 63.0 17.2 -60.6 148.1 10.9 16.2 19.7 5 2 L G T 3 S+ 0 0 0 141,-2.8 237,-1.9 1,-0.2 2,-0.6 0.553 90.5 114.3 75.2 8.1 8.3 13.9 21.0 6 3 L L < - 0 0 29 -3,-1.2 -1,-0.2 140,-0.3 235,-0.1 -0.944 60.8-141.6-113.8 109.6 5.3 15.9 19.9 7 4 L R > > - 0 0 0 -2,-0.6 5,-2.6 1,-0.1 3,-1.3 -0.521 6.2-139.1 -79.5 132.6 3.3 14.0 17.3 8 5 L P T 3 5S+ 0 0 17 0, 0.0 -1,-0.1 0, 0.0 134,-0.1 0.864 104.2 42.1 -54.4 -39.1 1.8 16.0 14.4 9 6 L L T 3 5S+ 0 0 31 133,-0.5 31,-0.1 30,-0.3 -2,-0.0 0.462 130.5 19.9 -92.5 1.2 -1.4 14.0 14.5 10 7 L F T X>>S+ 0 0 15 -3,-1.3 5,-2.3 29,-0.1 3,-1.6 0.448 128.0 24.5-129.3 -89.5 -1.8 13.9 18.3 11 8 L E G >45S+ 0 0 31 1,-0.3 3,-1.3 3,-0.2 -5,-0.1 0.871 120.3 56.8 -53.3 -41.5 0.0 16.4 20.6 12 9 L K G 34> S+ 0 0 52 2,-0.1 3,-1.5 1,-0.1 4,-0.8 0.391 85.2 101.2-129.8 3.7 -4.4 4.1 25.1 20 14CL E H >> S+ 0 0 13 -3,-0.4 4,-1.9 1,-0.3 3,-0.6 0.819 78.3 66.1 -61.2 -27.5 -2.0 6.9 26.2 21 14DL R H 3> S+ 0 0 131 -4,-0.4 4,-2.6 1,-0.2 -1,-0.3 0.811 91.3 63.7 -63.5 -27.6 -4.2 7.4 29.2 22 14EL E H <> S+ 0 0 51 -3,-1.5 4,-0.9 2,-0.2 -1,-0.2 0.886 104.8 46.5 -61.8 -38.5 -3.2 3.9 30.4 23 14FL L H XX S+ 0 0 0 -4,-0.8 3,-1.1 -3,-0.6 4,-0.7 0.964 111.2 50.1 -66.3 -51.5 0.4 5.2 30.6 24 14GL L H >< S+ 0 0 94 -4,-1.9 3,-1.5 1,-0.3 -2,-0.2 0.908 107.6 54.7 -54.8 -44.6 -0.6 8.4 32.5 25 14HL E H 3< S+ 0 0 133 -4,-2.6 -1,-0.3 1,-0.3 -2,-0.2 0.766 103.3 56.2 -63.8 -25.2 -2.6 6.4 35.0 26 14IL S H << S+ 0 0 17 -3,-1.1 2,-1.8 -4,-0.9 -1,-0.3 0.633 84.2 87.7 -79.7 -14.5 0.4 4.2 35.8 27 14JL Y << 0 0 28 -3,-1.5 -1,-0.2 -4,-0.7 135,-0.0 -0.567 360.0 360.0 -88.2 77.4 2.6 7.3 36.7 28 14KL I 0 0 168 -2,-1.8 135,-0.1 0, 0.0 -2,-0.1 -0.623 360.0 360.0 -90.4 360.0 1.5 7.4 40.3 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 16 H I 0 0 0 0, 0.0 2,-0.4 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 128.4 4.5 -7.7 19.1 31 17 H V B -A 222 0A 8 191,-2.9 191,-1.4 1,-0.2 143,-0.1 -0.838 360.0 -0.8 -99.8 132.1 2.4 -10.3 21.1 32 18 H E S S+ 0 0 128 141,-0.5 -1,-0.2 -2,-0.4 188,-0.2 0.786 101.9 121.9 62.8 30.5 -1.1 -9.4 22.4 33 19 H G - 0 0 22 -3,-0.4 2,-0.3 153,-0.1 153,-0.2 -0.191 54.0-121.1 -98.8-160.0 -0.9 -5.8 21.1 34 20 H S E -B 185 0B 84 151,-2.2 151,-2.4 -2,-0.1 2,-0.1 -0.910 35.2 -75.1-139.8 166.9 -3.2 -3.9 18.7 35 21 H D E -B 184 0B 113 -2,-0.3 149,-0.2 149,-0.2 148,-0.1 -0.433 53.4-117.9 -61.4 134.3 -3.0 -2.1 15.4 36 22 H A - 0 0 6 147,-3.0 2,-0.2 -2,-0.1 -1,-0.1 -0.380 25.3-115.1 -66.7 151.1 -1.3 1.3 15.8 37 23 H E > - 0 0 47 1,-0.1 3,-2.0 -2,-0.1 4,-0.3 -0.517 47.6 -81.1 -77.9 157.0 -3.3 4.4 14.9 38 24 H I T 3 S+ 0 0 86 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.398 117.3 4.3 -59.4 128.0 -2.1 6.4 12.0 39 25 H G T 3 S+ 0 0 11 -2,-0.1 -30,-0.3 2,-0.1 -1,-0.3 0.653 91.3 128.8 73.1 15.0 0.8 8.7 13.1 40 26 H M S < S+ 0 0 10 -3,-2.0 -2,-0.1 1,-0.3 -33,-0.1 0.800 83.2 22.0 -71.3 -30.5 0.8 7.1 16.5 41 27 H S S > S+ 0 0 11 -4,-0.3 3,-2.4 1,-0.1 -1,-0.3 -0.576 70.3 166.6-136.8 68.5 4.5 6.4 16.5 42 28 H P T 3 S+ 0 0 2 0, 0.0 103,-1.8 0, 0.0 51,-0.2 0.572 75.8 61.2 -73.2 -5.0 6.0 8.8 13.9 43 29 H W T 3 S+ 0 0 3 101,-0.2 18,-2.2 103,-0.1 104,-0.1 0.417 77.3 122.5 -90.3 -4.0 9.5 8.0 15.1 44 30 H Q E < -J 60 0C 2 -3,-2.4 49,-1.0 16,-0.2 50,-0.4 -0.418 42.3-171.5 -62.4 131.4 9.1 4.3 14.1 45 31 H V E -JK 59 92C 0 14,-2.3 14,-1.2 47,-0.2 2,-0.5 -0.965 15.5-144.9-126.8 141.0 11.7 3.1 11.7 46 32 H M E -JK 58 91C 0 45,-2.7 45,-2.5 -2,-0.4 2,-0.6 -0.941 10.1-144.8-102.0 125.7 12.0 -0.1 9.8 47 33 H L E -JK 57 90C 0 10,-2.9 9,-3.2 -2,-0.5 10,-1.3 -0.820 27.1-165.6 -84.5 122.7 15.4 -1.6 9.2 48 34 H F E -JK 55 89C 0 41,-2.9 41,-2.2 -2,-0.6 2,-0.3 -0.948 17.0-134.7-123.6 127.8 15.1 -3.2 5.7 49 35 H R E > -JK 54 88C 86 5,-3.1 5,-1.0 -2,-0.4 39,-0.2 -0.609 10.6-147.7 -78.8 138.5 17.4 -5.7 4.1 50 36 H K T 5S+ 0 0 40 37,-2.1 3,-0.3 1,-0.3 -1,-0.1 0.912 78.2 48.8 -73.5 -45.5 18.2 -5.0 0.4 51 36AH S T 5S+ 0 0 80 1,-0.5 -1,-0.3 36,-0.4 2,-0.2 -0.913 122.0 20.3-150.8 116.3 18.6 -8.5 -0.9 52 37 H P T 5S- 0 0 79 0, 0.0 2,-0.6 0, 0.0 -1,-0.5 0.619 103.7-126.4 -71.8 154.4 16.6 -10.4 -0.2 53 38 H Q T 5 + 0 0 60 -3,-0.3 231,-0.3 -2,-0.2 2,-0.3 -0.572 57.2 130.4 -69.1 113.9 14.1 -7.6 0.5 54 39 H E E < -J 49 0C 68 -5,-1.0 -5,-3.1 -2,-0.6 2,-0.2 -0.991 62.5 -87.1-161.6 156.3 12.9 -8.3 4.1 55 40 H L E +J 48 0C 34 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.528 37.8 173.6 -68.7 133.5 12.3 -6.7 7.5 56 41 H L E - 0 0 23 -9,-3.2 2,-0.3 1,-0.4 170,-0.2 0.756 54.7 -40.4-105.1 -39.7 15.4 -6.9 9.7 57 42 H b E -J 47 0C 2 -10,-1.3 -10,-2.9 170,-0.1 -1,-0.4 -0.975 53.9 -92.9-172.7 169.3 14.5 -4.9 12.8 58 43 H G E +J 46 0C 2 170,-3.1 12,-0.4 -2,-0.3 2,-0.3 -0.482 40.0 166.1 -90.6 174.1 12.8 -1.9 14.3 59 44 H A E -J 45 0C 0 -14,-1.2 -14,-2.3 -2,-0.2 2,-0.3 -0.923 24.6-119.2-172.8 177.6 14.6 1.4 15.0 60 45 H S E -JL 44 68C 0 8,-2.3 8,-2.7 -2,-0.3 2,-0.5 -0.992 14.3-122.3-142.1 150.0 13.7 5.0 15.9 61 46 H L E + L 0 67C 0 -18,-2.2 86,-2.2 -2,-0.3 6,-0.2 -0.778 29.5 168.1 -91.1 121.4 14.2 8.5 14.5 62 47 H I - 0 0 18 4,-2.5 2,-0.3 -2,-0.5 5,-0.2 0.515 68.8 -11.1-112.9 -7.0 16.0 10.8 16.9 63 48 H S S S- 0 0 31 3,-1.1 -1,-0.3 85,-0.1 3,-0.2 -0.937 87.1 -78.0-169.1-177.2 16.7 13.7 14.5 64 49 H D S S+ 0 0 47 -2,-0.3 74,-2.3 1,-0.2 72,-0.1 0.643 129.5 25.9 -70.8 -10.5 16.6 14.4 10.8 65 50 H R S S+ 0 0 113 72,-0.2 69,-2.7 1,-0.1 2,-0.4 0.428 109.2 76.8-128.0 -4.8 19.9 12.5 10.2 66 51 H W E - M 0 133C 8 -3,-0.2 -4,-2.5 67,-0.2 -3,-1.1 -0.939 47.5-173.6-124.8 135.4 20.1 9.9 13.1 67 52 H V E -LM 61 132C 0 65,-2.4 65,-2.5 -2,-0.4 2,-0.4 -0.971 13.3-149.4-124.8 134.0 18.4 6.6 13.7 68 53 H L E +LM 60 131C 0 -8,-2.7 -8,-2.3 -2,-0.4 2,-0.3 -0.834 28.5 148.0-104.3 137.3 18.8 4.6 17.0 69 54 H T E - M 0 130C 0 61,-2.6 61,-2.2 -2,-0.4 2,-0.4 -0.870 48.8 -74.0-150.1-176.5 18.5 0.8 17.1 70 55 H A > - 0 0 0 -12,-0.4 3,-1.5 -2,-0.3 4,-0.4 -0.729 33.9-132.1 -85.0 139.2 19.8 -2.3 18.9 71 56 H A G >> S+ 0 0 0 -2,-0.4 4,-2.7 1,-0.3 3,-2.0 0.865 105.7 63.4 -55.0 -37.9 23.4 -3.4 18.2 72 57 H H G 34 S+ 0 0 12 1,-0.3 -1,-0.3 2,-0.2 156,-0.0 0.661 90.0 67.8 -69.4 -11.8 22.2 -7.0 17.7 73 58 H b G <4 S+ 0 0 1 -3,-1.5 -1,-0.3 1,-0.1 -2,-0.2 0.725 117.1 24.4 -71.6 -22.1 20.2 -5.8 14.7 74 59 H L T <4 S+ 0 0 2 -3,-2.0 9,-2.5 -4,-0.4 2,-0.4 0.706 131.5 31.2-111.7 -31.5 23.5 -5.1 13.0 75 60 H L E < +P 82 0D 29 -4,-2.7 -1,-0.3 7,-0.2 7,-0.2 -0.945 56.2 138.2-140.6 113.0 26.0 -7.4 14.7 76 60AH Y E > > -P 81 0D 50 5,-2.7 3,-2.1 -2,-0.4 5,-1.7 -0.584 22.2-173.3-154.0 84.4 25.3 -10.8 16.2 77 60BH P G > 5S+ 0 0 44 0, 0.0 3,-2.0 0, 0.0 -1,-0.1 0.770 80.0 68.6 -52.1 -34.7 28.0 -13.4 15.4 78 60CH P G 3 5S+ 0 0 72 0, 0.0 44,-0.0 0, 0.0 43,-0.0 0.790 110.7 36.6 -59.1 -22.0 26.2 -16.4 16.9 79 60DH W G < 5S- 0 0 161 -3,-2.1 3,-0.1 2,-0.1 0, 0.0 0.128 118.9-108.5-111.9 16.0 23.7 -16.0 14.0 80 60EH D T < 5 + 0 0 155 -3,-2.0 2,-0.6 1,-0.2 -5,-0.0 0.858 68.7 151.6 59.5 37.3 26.3 -15.1 11.4 81 60FH K E < +P 76 0D 42 -5,-1.7 -5,-2.7 2,-0.0 -1,-0.2 -0.893 7.3 138.8-106.6 122.9 25.0 -11.5 11.4 82 60GH N E -P 75 0D 126 -2,-0.6 -7,-0.2 -7,-0.2 2,-0.1 -0.510 29.2-169.4-159.3 81.2 27.3 -8.6 10.5 83 60HH F - 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