==== 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 21-MAR-99 8KME . COMPND 2 MOLECULE: THROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR I.MOCHALKIN,A.TULINSKY . 291 5 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12504.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 179 61.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 1.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 74 25.4 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 . 1 0.3 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 . 22 7.6 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 . 23 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), 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 . 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 2 0 1 0 0 1 0 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 . 4 6 0 4 3 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 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 1B1 A 0 0 128 0, 0.0 60,-0.1 0, 0.0 145,-0.0 0.000 360.0 360.0 360.0 88.3 14.7 17.7 18.8 2 1A1 D > + 0 0 80 3,-0.0 3,-0.8 143,-0.0 144,-0.1 0.059 360.0 166.9 -93.1 19.0 11.0 18.4 18.7 3 1 1 a T 3 + 0 0 17 1,-0.2 142,-0.2 142,-0.2 143,-0.1 0.223 39.2 14.0 -40.9 146.6 10.9 14.7 19.8 4 2 1 G T 3 S+ 0 0 0 140,-3.1 2,-0.5 235,-0.2 236,-0.5 0.443 84.1 108.9 63.4 15.4 8.0 12.7 21.2 5 3 1 L < - 0 0 36 -3,-0.8 -1,-0.1 139,-0.2 234,-0.1 -0.979 66.0-138.2-114.6 109.2 5.0 14.8 20.4 6 4 1 R > > - 0 0 0 -2,-0.5 3,-2.0 1,-0.1 5,-1.7 -0.753 4.7-135.5 -76.6 135.5 3.2 12.9 17.6 7 5 1 P T 3 5S+ 0 0 16 0, 0.0 -1,-0.1 0, 0.0 133,-0.1 0.811 104.5 42.4 -51.5 -33.8 1.7 14.9 14.7 8 6 1 L T 3 5S+ 0 0 36 132,-0.5 30,-0.1 29,-0.3 132,-0.1 0.357 128.8 18.8-103.1 0.2 -1.5 13.0 14.7 9 7 1 F T X >S+ 0 0 14 -3,-2.0 5,-2.6 28,-0.1 3,-1.5 0.351 125.7 28.5-131.0 -87.8 -2.1 12.8 18.5 10 8 1 E G > 5S+ 0 0 32 1,-0.3 3,-1.6 3,-0.2 5,-0.1 0.883 120.2 54.8 -44.2 -49.5 -0.4 15.1 21.0 11 9 1 K G 3 - 0 0 4 -2,-0.2 3,-0.9 22,-0.1 4,-0.3 -0.517 35.7-107.0 -81.7 171.8 -4.6 7.0 21.2 17 14A1 K T 3 S+ 0 0 146 1,-0.2 3,-0.2 -2,-0.2 4,-0.1 0.706 110.9 35.3 -76.8 -22.7 -6.9 4.3 22.7 18 14B1 T T 3> S+ 0 0 41 1,-0.1 4,-0.9 2,-0.1 3,-0.3 0.172 87.4 95.4-116.3 21.5 -4.5 2.6 25.2 19 14C1 E H <> S+ 0 0 9 -3,-0.9 4,-1.6 1,-0.2 -1,-0.1 0.698 76.1 63.7 -86.5 -11.0 -2.4 5.5 26.3 20 14D1 R H > S+ 0 0 156 -4,-0.3 4,-1.3 2,-0.2 -1,-0.2 0.749 94.4 61.1 -82.1 -18.5 -4.5 6.1 29.3 21 14E1 E H >4 S+ 0 0 72 -3,-0.3 3,-1.0 2,-0.2 4,-0.3 0.994 104.9 49.3 -60.8 -57.9 -3.5 2.7 30.7 22 14F1 L H >< S+ 0 0 0 -4,-0.9 3,-1.6 1,-0.3 140,-0.5 0.879 112.5 46.1 -41.2 -63.7 0.1 3.8 30.7 23 14G1 L H >< S+ 0 0 54 -4,-1.6 3,-1.0 1,-0.3 -1,-0.3 0.746 105.4 61.6 -61.5 -24.9 -0.7 7.1 32.5 24 14H1 E T << S+ 0 0 125 -4,-1.3 -1,-0.3 -3,-1.0 -2,-0.2 0.358 98.8 55.1 -84.1 -3.1 -2.9 5.3 35.1 25 14I1 S T < 0 0 26 -3,-1.6 -1,-0.2 -4,-0.3 -2,-0.2 0.338 360.0 360.0-106.3 1.3 -0.1 3.2 36.4 26 14J1 Y < 0 0 61 -3,-1.0 -2,-0.1 -4,-0.2 -3,-0.1 0.577 360.0 360.0 -98.6 360.0 2.1 6.3 37.1 27 !* 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 28 16 2 I 0 0 0 0, 0.0 2,-0.5 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 144.6 4.2 -9.2 19.7 29 17 2 V B -A 220 0A 2 191,-2.5 191,-0.6 1,-0.2 143,-0.1 -0.903 360.0 -0.3-119.4 120.6 2.0 -11.7 21.5 30 18 2 E S S+ 0 0 104 -2,-0.5 -1,-0.2 141,-0.4 188,-0.2 0.886 102.2 128.8 64.3 40.1 -1.5 -10.8 22.8 31 19 2 G - 0 0 22 -3,-0.3 2,-0.3 153,-0.1 153,-0.2 0.162 51.7-128.5 -94.4-147.5 -1.0 -7.3 21.4 32 20 2 S E -B 183 0B 65 151,-1.2 151,-2.7 -2,-0.1 2,-0.2 -0.886 33.3 -79.9-160.2 168.9 -3.3 -5.2 19.2 33 21 2 D E -B 182 0B 85 -2,-0.3 149,-0.2 149,-0.2 2,-0.2 -0.567 47.6-117.5 -87.2 146.5 -2.8 -3.3 15.9 34 22 2 A - 0 0 6 147,-2.5 2,-0.2 -2,-0.2 147,-0.1 -0.529 26.8-114.9 -76.2 144.0 -1.3 0.1 16.2 35 23 2 E > - 0 0 57 -2,-0.2 3,-2.0 1,-0.1 4,-0.3 -0.478 48.7 -82.0 -77.6 156.5 -3.5 3.1 15.1 36 24 2 I T 3 S+ 0 0 96 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.411 119.1 10.3 -58.5 144.2 -2.1 5.0 12.1 37 25 2 G T 3 S+ 0 0 11 54,-0.2 -29,-0.3 104,-0.1 -1,-0.3 0.398 89.8 123.0 61.7 9.8 0.6 7.4 13.4 38 26 2 M S < S+ 0 0 3 -3,-2.0 -2,-0.1 1,-0.3 -1,-0.1 0.798 83.4 30.1 -64.2 -32.9 0.7 5.9 16.9 39 27 2 S > + 0 0 12 -4,-0.3 3,-2.9 1,-0.1 -1,-0.3 -0.480 67.3 169.7-130.0 58.4 4.4 5.1 16.7 40 28 2 P T 3 S+ 0 0 1 0, 0.0 103,-2.2 0, 0.0 51,-0.1 0.630 79.6 51.8 -44.3 -23.2 5.9 7.8 14.4 41 29 2 W T 3 S+ 0 0 2 101,-0.2 18,-2.3 103,-0.1 2,-0.2 0.517 77.0 119.4 -99.8 -3.3 9.4 6.6 15.4 42 30 2 Q E < -J 58 0C 7 -3,-2.9 49,-0.8 16,-0.2 2,-0.3 -0.480 45.0-166.2 -67.1 123.7 9.1 2.9 14.7 43 31 2 V E -JK 57 90C 0 14,-1.5 14,-0.8 -2,-0.2 2,-0.5 -0.772 15.6-137.5-113.6 155.3 11.6 1.7 12.0 44 32 2 M E -JK 56 89C 0 45,-1.2 45,-2.2 -2,-0.3 2,-0.5 -0.987 11.6-148.9-119.8 117.4 11.8 -1.5 10.0 45 33 2 L E -JK 55 88C 0 10,-3.4 9,-1.5 -2,-0.5 10,-0.5 -0.862 27.4-179.3 -88.8 126.1 15.3 -3.1 9.5 46 34 2 F E -JK 53 87C 0 41,-2.1 41,-2.2 -2,-0.5 2,-0.4 -0.990 25.4-135.0-137.9 135.3 15.3 -4.8 6.2 47 35 2 R E - K 0 86C 4 5,-2.9 5,-0.3 -2,-0.4 39,-0.2 -0.748 12.4-142.4 -92.9 139.8 17.8 -6.8 4.2 48 36 2 K S S+ 0 0 41 37,-2.1 -1,-0.1 -2,-0.4 38,-0.1 0.925 85.2 54.6 -60.7 -42.9 18.2 -6.1 0.5 49 36A2 S S S+ 0 0 109 36,-0.4 -1,-0.3 2,-0.1 2,-0.2 -0.926 117.2 16.2-153.9 116.4 18.7 -9.8 -0.3 50 37 2 P S S- 0 0 91 0, 0.0 2,-1.4 0, 0.0 -3,-0.0 0.638 99.0-121.6 -59.6 179.3 16.7 -11.8 0.5 51 38 2 Q + 0 0 56 -2,-0.2 2,-0.3 -5,-0.1 230,-0.3 -0.644 59.6 142.6-102.1 73.8 14.0 -9.2 1.2 52 39 2 E - 0 0 92 -2,-1.4 -5,-2.9 -5,-0.3 2,-0.8 -0.793 60.3-112.7-110.7 154.7 13.4 -10.1 4.8 53 40 2 L E -J 46 0C 32 -2,-0.3 -7,-0.3 -7,-0.2 3,-0.1 -0.818 30.6-173.2 -82.4 111.2 12.6 -7.9 7.8 54 41 2 L E - 0 0 23 -9,-1.5 2,-0.2 -2,-0.8 -1,-0.2 0.983 57.8 -46.4 -65.2 -60.0 15.8 -8.4 9.9 55 42 2 b E -J 45 0C 1 -10,-0.5 -10,-3.4 170,-0.1 -1,-0.3 -0.886 56.9 -88.3-161.3 179.5 14.4 -6.5 13.1 56 43 2 G E +J 44 0C 1 170,-2.4 2,-0.3 -12,-0.2 12,-0.2 -0.114 41.7 166.6 -88.6-170.7 12.6 -3.3 14.4 57 44 2 A E -J 43 0C 0 -14,-0.8 -14,-1.5 10,-0.1 2,-0.3 -0.969 24.3-113.9 176.2-173.7 14.3 -0.0 15.5 58 45 2 S E -JL 42 66C 0 8,-1.1 8,-3.0 -2,-0.3 2,-0.5 -0.994 14.5-125.7-153.2 147.2 13.5 3.6 16.3 59 46 2 L E + L 0 65C 0 -18,-2.3 86,-2.3 -2,-0.3 6,-0.2 -0.795 31.4 163.3 -90.2 119.6 14.2 7.1 15.0 60 47 2 I S S+ 0 0 23 4,-2.3 2,-0.2 -2,-0.5 5,-0.1 0.619 70.6 6.9-114.3 -19.0 15.9 9.4 17.6 61 48 2 S S S- 0 0 48 3,-1.1 -1,-0.1 85,-0.1 84,-0.1 -0.723 85.6 -96.0-140.1-166.5 17.1 12.2 15.2 62 49 2 D S S+ 0 0 66 -2,-0.2 74,-2.2 1,-0.1 72,-0.1 0.484 127.1 34.5 -95.2 -3.6 16.7 13.0 11.4 63 50 2 R S S+ 0 0 43 72,-0.2 69,-3.4 1,-0.1 2,-0.4 0.480 109.1 70.8-121.8 -14.8 20.0 11.2 10.9 64 51 2 W E - M 0 131C 10 67,-0.2 -4,-2.3 65,-0.0 -3,-1.1 -0.932 46.6-169.4-126.3 133.4 20.1 8.3 13.4 65 52 2 V E -LM 59 130C 0 65,-0.8 65,-2.7 -2,-0.4 2,-0.5 -0.897 16.0-149.9-109.4 140.2 18.4 5.0 14.1 66 53 2 L E +LM 58 129C 0 -8,-3.0 -8,-1.1 -2,-0.4 63,-0.2 -0.908 28.2 152.6-113.1 128.5 18.8 3.2 17.4 67 54 2 T E - M 0 128C 0 61,-2.3 61,-1.8 -2,-0.5 2,-0.5 -0.670 49.1 -76.9-137.9-178.8 18.6 -0.6 17.5 68 55 2 A > - 0 0 0 59,-0.2 3,-1.6 -12,-0.2 4,-0.2 -0.873 36.2-137.8 -82.7 121.1 19.8 -3.8 19.3 69 56 2 A G >> S+ 0 0 0 -2,-0.5 4,-2.0 1,-0.3 3,-1.5 0.700 99.6 69.3 -49.5 -34.4 23.4 -4.7 18.4 70 57 2 H G 34 S+ 0 0 7 1,-0.3 -1,-0.3 2,-0.2 9,-0.1 0.260 86.1 68.5 -75.3 4.6 22.5 -8.3 18.2 71 58 2 b G <4 S+ 0 0 0 -3,-1.6 -1,-0.3 -15,-0.0 -2,-0.2 0.569 114.6 26.4 -92.5 -20.1 20.4 -7.5 15.0 72 59 2 L T <4 S+ 0 0 1 -3,-1.5 9,-3.2 1,-0.3 2,-0.4 0.769 128.5 36.4-105.2 -44.9 23.7 -6.8 13.2 73 60 2 L E < +P 80 0D 44 -4,-2.0 -1,-0.3 7,-0.2 7,-0.2 -0.980 54.8 137.1-128.0 114.6 26.2 -8.8 15.0 74 60A2 Y E > > -P 79 0D 24 5,-1.9 5,-2.2 -2,-0.4 3,-2.0 -0.516 23.2-173.2-162.8 82.4 25.7 -12.3 16.5 75 60B2 P G > 5S+ 0 0 43 0, 0.0 3,-2.6 0, 0.0 -1,-0.1 0.768 80.1 66.2 -46.1 -48.2 28.6 -14.5 15.7 76 60C2 P G 3 5S+ 0 0 72 0, 0.0 44,-0.0 0, 0.0 43,-0.0 0.684 110.8 35.9 -50.6 -29.6 27.0 -17.6 17.1 77 60D2 W G < 5S- 0 0 127 -3,-2.0 3,-0.1 2,-0.1 0, 0.0 0.099 119.1-110.6-111.1 17.6 24.3 -17.5 14.3 78 60E2 D T < 5 + 0 0 155 -3,-2.6 2,-0.3 1,-0.2 0, 0.0 0.614 65.9 157.8 56.5 24.5 27.0 -16.3 11.9 79 60F2 K E < +P 74 0D 45 -5,-2.2 -5,-1.9 -9,-0.1 -1,-0.2 -0.551 5.7 142.7 -80.8 127.9 25.2 -12.9 11.8 80 60G2 N E -P 73 0D 108 -2,-0.3 -7,-0.2 -7,-0.2 2,-0.2 -0.255 25.0-172.7-166.8 86.0 27.3 -10.0 10.8 81 60H2 F - 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