==== 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 20-APR-11 3RM2 . 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) . 13035.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 181 62.4 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 27.2 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 . 21 7.2 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 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 0 100 0, 0.0 3,-2.0 0, 0.0 62,-0.0 0.000 360.0 360.0 360.0 -76.3 15.6 18.1 18.6 2 1BL A T 3 + 0 0 89 1,-0.3 0, 0.0 0, 0.0 0, 0.0 0.780 360.0 42.3 -54.9 -27.7 13.6 20.9 20.0 3 1AL D T > S+ 0 0 70 144,-0.0 3,-1.2 2,-0.0 -1,-0.3 0.272 86.4 137.7-105.0 9.9 10.5 19.4 18.6 4 1 L a T < + 0 0 21 -3,-2.0 143,-0.2 1,-0.2 144,-0.1 -0.155 63.5 17.9 -59.6 148.3 11.2 15.8 19.5 5 2 L G T 3 S+ 0 0 0 141,-2.8 237,-2.0 1,-0.2 2,-0.6 0.524 89.7 114.0 76.6 6.4 8.6 13.5 20.9 6 3 L L < - 0 0 33 -3,-1.2 -1,-0.2 140,-0.3 235,-0.1 -0.945 60.8-141.4-112.5 110.6 5.6 15.5 19.8 7 4 L R > > - 0 0 0 -2,-0.6 5,-2.5 1,-0.1 3,-1.4 -0.553 6.1-139.3 -80.1 131.4 3.6 13.6 17.2 8 5 L P T 3 5S+ 0 0 16 0, 0.0 -1,-0.1 0, 0.0 134,-0.1 0.850 104.2 42.3 -51.7 -39.6 2.1 15.6 14.3 9 6 L L T 3 5S+ 0 0 31 133,-0.4 31,-0.1 30,-0.3 -2,-0.0 0.469 130.2 20.2 -92.7 0.9 -1.2 13.6 14.5 10 7 L F T X >S+ 0 0 15 -3,-1.4 5,-2.4 29,-0.1 3,-1.5 0.436 128.1 23.7-128.6 -89.8 -1.5 13.6 18.2 11 8 L E G > 5S+ 0 0 30 1,-0.3 3,-1.4 3,-0.2 -5,-0.1 0.870 120.1 56.9 -54.3 -41.5 0.2 16.0 20.6 12 9 L K G 3 > S+ 0 0 43 2,-0.1 3,-1.4 1,-0.1 4,-0.7 0.420 85.2 101.1-129.6 3.5 -4.2 3.9 25.0 20 14CL E H >> S+ 0 0 13 -3,-0.4 4,-1.9 1,-0.3 3,-0.8 0.834 78.3 65.2 -61.7 -29.5 -1.8 6.6 26.1 21 14DL R H 3> S+ 0 0 124 -4,-0.4 4,-2.8 1,-0.3 -1,-0.3 0.825 91.6 64.2 -61.0 -29.4 -3.9 7.3 29.2 22 14EL E H <> S+ 0 0 43 -3,-1.4 4,-0.7 2,-0.2 -1,-0.3 0.874 104.2 46.8 -60.2 -36.8 -3.0 3.8 30.4 23 14FL L H XX S+ 0 0 0 -3,-0.8 3,-1.3 -4,-0.7 4,-0.6 0.963 111.6 49.4 -67.7 -51.3 0.6 5.0 30.6 24 14GL L H >< S+ 0 0 77 -4,-1.9 3,-1.7 1,-0.3 -2,-0.2 0.910 106.8 56.0 -55.8 -43.4 -0.3 8.2 32.4 25 14HL E H 3< S+ 0 0 127 -4,-2.8 -1,-0.3 1,-0.3 -2,-0.2 0.734 103.5 55.2 -65.0 -21.0 -2.4 6.3 35.0 26 14IL S H << S+ 0 0 16 -3,-1.3 2,-1.8 -4,-0.7 -1,-0.3 0.592 83.6 87.9 -84.0 -12.6 0.6 4.1 35.8 27 14JL Y << 0 0 29 -3,-1.7 -1,-0.2 -4,-0.6 136,-0.1 -0.571 360.0 360.0 -90.3 75.0 2.8 7.0 36.6 28 14KL I 0 0 166 -2,-1.8 -2,-0.1 0, 0.0 135,-0.0 -0.571 360.0 360.0 -92.8 360.0 1.7 7.2 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,-0.5 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 126.8 4.5 -8.1 19.1 31 17 H V B -A 222 0A 10 191,-2.8 191,-1.6 1,-0.2 143,-0.1 -0.834 360.0 -0.3 -99.7 130.6 2.4 -10.7 21.0 32 18 H E S S+ 0 0 128 141,-0.5 -1,-0.2 -2,-0.5 188,-0.2 0.799 102.6 119.8 64.4 31.8 -1.0 -9.9 22.4 33 19 H G - 0 0 29 -3,-0.4 2,-0.3 153,-0.1 153,-0.2 -0.179 55.2-121.5-101.1-159.4 -0.8 -6.3 21.1 34 20 H S E -B 185 0B 61 151,-2.2 151,-2.4 -2,-0.1 2,-0.1 -0.911 35.4 -72.9-141.3 169.0 -3.1 -4.4 18.7 35 21 H D E -B 184 0B 109 -2,-0.3 149,-0.2 149,-0.2 148,-0.1 -0.439 52.7-119.2 -62.7 134.7 -2.9 -2.5 15.5 36 22 H A - 0 0 6 147,-3.1 2,-0.2 -2,-0.1 -1,-0.1 -0.391 25.8-114.3 -65.6 150.2 -1.2 0.9 15.8 37 23 H E > - 0 0 42 1,-0.1 3,-2.0 -2,-0.1 4,-0.3 -0.503 46.8 -81.7 -75.4 156.4 -3.1 4.0 14.9 38 24 H I T 3 S+ 0 0 87 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.416 117.3 4.9 -60.8 129.1 -1.9 6.0 12.0 39 25 H G T 3 S+ 0 0 12 -2,-0.1 -30,-0.3 2,-0.1 -1,-0.3 0.595 91.5 127.9 72.7 13.4 0.9 8.3 13.0 40 26 H M S < S+ 0 0 6 -3,-2.0 -2,-0.1 1,-0.3 -1,-0.1 0.799 83.6 21.8 -70.8 -30.0 1.0 6.7 16.5 41 27 H S S > S+ 0 0 11 -4,-0.3 3,-2.3 102,-0.1 -1,-0.3 -0.583 70.0 166.2-137.4 68.0 4.7 6.0 16.4 42 28 H P T 3 S+ 0 0 3 0, 0.0 103,-1.7 0, 0.0 51,-0.2 0.580 75.9 61.1 -74.4 -5.5 6.2 8.3 13.8 43 29 H W T 3 S+ 0 0 2 101,-0.2 18,-2.1 103,-0.1 104,-0.1 0.431 77.2 121.5 -89.4 -4.9 9.7 7.6 15.0 44 30 H Q E < -J 60 0C 2 -3,-2.3 49,-0.9 16,-0.2 50,-0.4 -0.417 43.8-169.5 -61.0 131.2 9.3 3.9 14.1 45 31 H V E -JK 59 92C 0 14,-2.5 14,-1.3 47,-0.2 2,-0.5 -0.953 14.9-146.4-123.7 142.2 11.9 2.7 11.6 46 32 H M E -JK 58 91C 0 45,-2.7 45,-2.7 -2,-0.4 2,-0.6 -0.950 10.3-146.2-102.9 123.3 12.0 -0.6 9.7 47 33 H L E -JK 57 90C 0 10,-2.9 9,-2.9 -2,-0.5 10,-1.3 -0.827 25.6-163.9 -83.6 123.9 15.5 -2.0 9.0 48 34 H F E -JK 55 89C 0 41,-3.0 41,-2.4 -2,-0.6 2,-0.3 -0.943 16.8-134.8-122.6 127.6 15.1 -3.7 5.6 49 35 H R E > -JK 54 88C 82 5,-2.8 5,-1.0 -2,-0.4 39,-0.2 -0.620 10.4-149.2 -78.1 133.9 17.4 -6.2 3.9 50 36 H K E 5S+J 53 0C 42 37,-2.4 3,-0.3 -2,-0.3 -1,-0.1 0.886 78.4 50.8 -69.9 -41.0 18.1 -5.4 0.3 51 36AH S T 5S+ 0 0 101 1,-0.5 -1,-0.3 36,-0.4 2,-0.2 -0.892 120.3 19.3-155.1 116.0 18.5 -9.0 -0.8 52 37 H P T 5S- 0 0 76 0, 0.0 2,-0.6 0, 0.0 -1,-0.5 0.612 103.8-125.3 -68.4 153.1 16.5 -11.0 -0.2 53 38 H Q E 5 +J 50 0C 70 -3,-0.3 231,-0.4 -2,-0.2 2,-0.3 -0.564 59.2 124.2 -70.0 113.6 14.0 -8.2 0.5 54 39 H E E < -J 49 0C 69 -5,-1.0 -5,-2.8 -2,-0.6 2,-0.2 -0.989 65.5 -79.3-165.3 159.9 12.8 -8.8 4.0 55 40 H L E +J 48 0C 34 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.499 38.5 173.3 -67.1 132.9 12.3 -7.3 7.5 56 41 H L E - 0 0 25 -9,-2.9 2,-0.3 1,-0.4 -8,-0.2 0.735 56.3 -44.7-105.4 -38.7 15.5 -7.3 9.5 57 42 H b E -J 47 0C 1 -10,-1.3 -10,-2.9 170,-0.1 -1,-0.4 -0.975 52.9 -93.5-175.6 168.6 14.6 -5.4 12.6 58 43 H G E +J 46 0C 2 170,-3.1 12,-0.4 -2,-0.3 2,-0.3 -0.490 39.7 168.1 -90.6 175.9 12.9 -2.3 14.1 59 44 H A E -J 45 0C 0 -14,-1.3 -14,-2.5 -2,-0.2 2,-0.3 -0.926 24.2-118.6-171.9 177.4 14.7 0.9 14.9 60 45 H S E -JL 44 68C 0 8,-2.3 8,-2.7 -2,-0.3 2,-0.6 -0.988 15.0-122.5-140.6 149.6 13.9 4.5 15.8 61 46 H L E + L 0 67C 0 -18,-2.1 86,-2.3 -2,-0.3 6,-0.2 -0.802 29.9 167.7 -90.4 120.5 14.4 8.0 14.4 62 47 H I - 0 0 20 4,-2.4 2,-0.3 -2,-0.6 5,-0.2 0.506 68.6 -9.3-112.1 -8.3 16.2 10.3 16.8 63 48 H S S S- 0 0 30 3,-1.1 -1,-0.3 85,-0.1 3,-0.2 -0.937 88.6 -76.6-166.5-176.5 17.0 13.2 14.4 64 49 H D S S+ 0 0 52 -2,-0.3 74,-2.5 1,-0.2 72,-0.1 0.652 129.9 21.4 -69.4 -10.5 16.8 13.9 10.7 65 50 H R S S+ 0 0 89 72,-0.2 69,-2.8 1,-0.1 2,-0.4 0.390 108.6 80.7-136.3 5.0 20.0 11.8 10.1 66 51 H W E - M 0 133C 5 -3,-0.2 -4,-2.4 67,-0.2 -3,-1.1 -0.961 47.5-173.8-124.8 133.9 20.3 9.4 13.0 67 52 H V E -LM 61 132C 0 65,-2.5 65,-2.6 -2,-0.4 2,-0.4 -0.964 12.5-148.9-123.9 135.9 18.6 6.1 13.6 68 53 H L E +LM 60 131C 0 -8,-2.7 -8,-2.3 -2,-0.4 2,-0.2 -0.860 28.5 148.3-106.2 138.5 18.9 4.0 16.8 69 54 H T E - M 0 130C 0 61,-2.6 61,-2.2 -2,-0.4 2,-0.4 -0.853 48.7 -74.3-150.2-175.7 18.7 0.2 16.9 70 55 H A > - 0 0 0 -12,-0.4 3,-1.4 -2,-0.2 4,-0.4 -0.733 33.2-132.7 -86.3 139.6 20.0 -2.9 18.7 71 56 H A G >> S+ 0 0 0 -2,-0.4 4,-2.6 1,-0.2 3,-1.9 0.869 105.4 63.6 -55.4 -38.3 23.5 -4.0 18.0 72 57 H H G 34 S+ 0 0 16 1,-0.3 -1,-0.2 2,-0.2 156,-0.0 0.678 89.8 68.2 -67.5 -14.4 22.3 -7.6 17.6 73 58 H b G <4 S+ 0 0 0 -3,-1.4 -1,-0.3 1,-0.1 -2,-0.2 0.763 117.2 23.4 -65.9 -26.9 20.3 -6.4 14.6 74 59 H L T <4 S+ 0 0 0 -3,-1.9 9,-2.5 -4,-0.4 2,-0.4 0.712 130.6 32.5-110.1 -32.3 23.6 -5.8 12.8 75 60 H L E < +P 82 0D 29 -4,-2.6 -1,-0.3 7,-0.2 7,-0.2 -0.956 53.8 138.2-140.8 113.6 26.1 -8.0 14.5 76 60AH Y E > > -P 81 0D 51 5,-2.9 5,-2.0 -2,-0.4 3,-1.8 -0.584 21.7-174.5-153.7 84.4 25.6 -11.4 16.1 77 60BH P G > 5S+ 0 0 45 0, 0.0 3,-2.0 0, 0.0 -1,-0.1 0.775 78.5 68.4 -56.4 -32.9 28.4 -13.9 15.2 78 60CH P G 3 5S+ 0 0 71 0, 0.0 44,-0.0 0, 0.0 43,-0.0 0.814 111.1 36.3 -59.1 -24.6 26.8 -16.9 16.8 79 60DH W G < 5S- 0 0 185 -3,-1.8 3,-0.1 2,-0.1 0, 0.0 0.084 119.4-108.7-109.9 18.5 24.2 -16.8 14.0 80 60EH D T < 5 + 0 0 156 -3,-2.0 2,-0.6 1,-0.2 -5,-0.0 0.818 67.9 151.8 59.8 34.1 26.7 -15.6 11.3 81 60FH K E < +P 76 0D 41 -5,-2.0 -5,-2.9 2,-0.0 -1,-0.2 -0.869 5.6 140.2-102.3 121.8 25.1 -12.1 11.3 82 60GH N E -P 75 0D 125 -2,-0.6 -7,-0.2 -7,-0.2 2,-0.2 -0.520 27.3-170.7-157.0 81.1 27.4 -9.2 10.3 83 60HH F - 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