==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-AUG-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER BLOOD CLOTING, HYDROLASE/INHIBITOR 16-NOV-10 3PMH . COMPND 2 MOLECULE: THROMBIN ALPHA-CHAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR K.I.VARUGHESE,R.CELIKEL . 580 4 7 6 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26809.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 343 59.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 44 7.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 85 14.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.3 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 . 52 9.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 71 12.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 32 5.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 0.9 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 2 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 . 3 0 8 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 PARALLEL BRIDGES PER LADDER . 4 4 2 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 . 2 0 0 0 0 1 0 1 0 1 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 1HA T 0 0 81 0, 0.0 2,-0.3 0, 0.0 291,-0.2 0.000 360.0 360.0 360.0 -17.6 10.2 -47.4 117.4 2 1GA F + 0 0 103 292,-0.7 292,-0.1 294,-0.2 291,-0.0 -0.848 360.0 162.1-127.4 156.6 10.5 -46.1 113.8 3 1FA G - 0 0 10 -2,-0.3 -1,-0.1 293,-0.1 68,-0.1 0.639 36.2-141.1-125.1 -63.5 11.3 -43.0 111.8 4 1EA S + 0 0 45 67,-0.1 68,-3.6 66,-0.1 69,-0.2 0.644 65.6 73.7 93.8 116.9 12.1 -43.8 108.1 5 1DA G > + 0 0 13 66,-0.2 3,-0.6 1,-0.2 4,-0.4 0.186 61.9 119.1 140.9 -18.6 14.7 -42.3 105.8 6 1CA E T 3 + 0 0 160 2,-0.2 -1,-0.2 1,-0.2 150,-0.0 0.038 60.8 43.2 -66.9 178.2 18.0 -43.8 106.9 7 1BA A T 3 S+ 0 0 70 1,-0.2 -1,-0.2 0, 0.0 149,-0.0 0.260 121.8 51.2 67.2 -18.8 20.4 -45.9 104.9 8 1AA D S X S+ 0 0 58 -3,-0.6 3,-0.9 147,-0.1 -1,-0.2 0.518 90.6 116.2-116.9 -18.5 19.6 -43.3 102.3 9 1 A a T 3 + 0 0 10 -4,-0.4 146,-0.2 1,-0.2 -3,-0.1 0.119 65.3 27.0 -51.3 160.9 20.4 -40.4 104.6 10 2 A G T 3 S+ 0 0 0 144,-2.3 246,-1.4 245,-0.2 2,-0.6 0.547 91.0 113.2 62.4 8.2 23.2 -37.9 104.1 11 3 A L < - 0 0 36 -3,-0.9 -1,-0.1 143,-0.4 244,-0.1 -0.909 60.7-143.5-116.6 106.6 23.1 -38.4 100.3 12 4 A R > > - 0 0 0 -2,-0.6 5,-2.0 1,-0.1 3,-1.8 -0.495 5.1-143.7 -72.7 127.5 21.9 -35.3 98.4 13 5 A P T 3 5S+ 0 0 15 0, 0.0 5,-0.2 0, 0.0 -1,-0.1 0.935 102.1 45.0 -50.6 -55.2 19.7 -35.9 95.3 14 6 A L T 3 5S+ 0 0 31 136,-0.6 -2,-0.1 33,-0.3 34,-0.1 0.304 130.3 18.9 -75.7 8.7 21.3 -32.9 93.4 15 7 A F T X>>S+ 0 0 15 -3,-1.8 5,-2.7 32,-0.1 3,-1.4 0.262 125.7 26.8-138.7 -93.2 24.8 -33.9 94.4 16 8 A E G >45S+ 0 0 22 1,-0.3 3,-2.1 3,-0.3 -5,-0.1 0.926 123.7 53.1 -45.5 -51.2 26.1 -37.2 95.7 17 9 A K G 34 - 0 0 5 -2,-0.4 3,-0.9 1,-0.1 4,-0.3 -0.297 37.2 -95.8 -72.0 163.1 29.0 -28.5 95.7 23 14AA K T 3 S+ 0 0 164 1,-0.2 -1,-0.1 2,-0.1 4,-0.1 0.671 115.0 25.3 -52.1 -27.2 31.4 -25.6 95.4 24 14BA T T >> S+ 0 0 40 2,-0.1 4,-0.7 1,-0.1 3,-0.7 0.327 81.4 102.7-127.7 11.7 32.9 -25.8 98.9 25 14CA E H <> S+ 0 0 7 -3,-0.9 4,-1.8 1,-0.2 3,-0.2 0.718 78.8 67.6 -69.0 -12.9 32.7 -29.3 100.2 26 14DA R H 3> S+ 0 0 142 -4,-0.3 4,-2.9 1,-0.2 5,-0.3 0.900 88.3 64.3 -69.9 -39.0 36.4 -29.6 99.3 27 14EA E H <4 S+ 0 0 60 -3,-0.7 4,-0.3 1,-0.2 -1,-0.2 0.868 106.3 44.7 -48.1 -41.3 37.2 -27.1 102.0 28 14FA L H >< S+ 0 0 0 -4,-0.7 3,-1.3 -3,-0.2 144,-0.5 0.944 111.5 51.6 -70.5 -48.4 35.9 -29.7 104.5 29 14GA L H >< S+ 0 0 57 -4,-1.8 3,-1.1 1,-0.3 -2,-0.2 0.826 106.4 52.8 -59.1 -37.9 37.7 -32.7 102.8 30 14HA E G >< S+ 0 0 128 -4,-2.9 3,-0.9 1,-0.2 -1,-0.3 0.625 97.8 70.0 -73.3 -12.5 41.1 -31.0 102.9 31 14IA S G < S+ 0 0 18 -3,-1.3 -1,-0.2 -4,-0.3 -2,-0.2 0.680 84.6 67.3 -78.0 -16.5 40.5 -30.4 106.6 32 14JA Y G < S+ 0 0 32 -3,-1.1 2,-0.5 -4,-0.4 -1,-0.2 0.433 86.6 84.7 -83.4 2.0 40.9 -34.1 107.4 33 14KA I S < S- 0 0 115 -3,-0.9 -3,-0.0 -4,-0.1 0, 0.0 -0.900 97.8 -98.2-106.6 131.5 44.6 -33.9 106.4 34 14LA D - 0 0 123 -2,-0.5 -2,-0.1 1,-0.2 136,-0.0 -0.208 30.0-159.9 -47.3 123.9 47.1 -32.8 109.0 35 14MA G 0 0 61 -4,-0.2 -1,-0.2 1,-0.1 -3,-0.0 0.363 360.0 360.0 -91.3 4.9 47.8 -29.1 108.3 36 15 A R 0 0 265 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.476 360.0 360.0 76.5 360.0 51.1 -29.2 110.3 37 !* 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 38 16 B I 0 0 1 0, 0.0 3,-0.5 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 130.2 24.9 -16.9 109.5 39 17 B V B +A 236 0A 10 197,-3.0 197,-1.5 1,-0.2 143,-0.1 -0.798 360.0 1.9-102.1 138.5 27.7 -14.2 109.6 40 18 B E S S+ 0 0 131 141,-0.4 -1,-0.2 -2,-0.4 194,-0.1 0.831 102.9 125.3 57.9 34.7 30.4 -14.0 106.9 41 19 B G - 0 0 22 -3,-0.5 2,-0.3 159,-0.1 159,-0.2 -0.306 53.7-119.2-106.0-165.9 28.9 -16.9 105.0 42 20 B S E -B 199 0B 87 157,-2.4 157,-2.4 -2,-0.1 2,-0.2 -0.862 33.9 -80.2-133.9 167.2 27.7 -17.3 101.4 43 21 B D E -B 198 0B 110 -2,-0.3 155,-0.2 155,-0.2 2,-0.1 -0.476 52.1-120.3 -67.1 136.5 24.5 -18.0 99.5 44 22 B A - 0 0 8 153,-2.5 2,-0.2 -2,-0.2 -1,-0.1 -0.406 20.5-117.0 -77.7 155.1 23.7 -21.7 99.5 45 23 B E > - 0 0 59 1,-0.1 3,-1.7 -2,-0.1 4,-0.3 -0.498 47.7 -80.5 -83.4 159.2 23.4 -23.7 96.2 46 24 B I T 3 S+ 0 0 82 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.416 114.1 0.8 -66.0 131.8 20.1 -25.3 95.4 47 25 B G T 3 S+ 0 0 10 -2,-0.2 -1,-0.3 2,-0.1 -33,-0.3 0.636 93.5 127.9 66.2 13.5 19.4 -28.6 97.3 48 26 B M S < S+ 0 0 11 -3,-1.7 -2,-0.1 1,-0.3 -1,-0.1 0.736 83.7 24.0 -70.4 -28.8 22.8 -28.1 98.9 49 27 B S S > S+ 0 0 13 -4,-0.3 3,-2.2 1,-0.1 -1,-0.3 -0.557 73.7 166.6-136.7 67.5 21.3 -28.6 102.4 50 28 B P T 3 S+ 0 0 2 0, 0.0 103,-0.6 0, 0.0 51,-0.3 0.744 74.8 60.5 -55.8 -27.7 18.1 -30.6 101.6 51 29 B W T 3 S+ 0 0 2 101,-0.2 18,-2.1 103,-0.1 2,-0.2 0.458 76.3 124.6 -81.4 -1.9 17.7 -31.5 105.3 52 30 B Q E < -J 68 0C 2 -3,-2.2 49,-1.2 16,-0.2 50,-0.4 -0.400 42.4-167.2 -64.6 129.2 17.5 -27.8 106.3 53 31 B V E -JK 67 100C 0 14,-2.9 14,-1.5 -2,-0.2 2,-0.5 -0.929 13.6-145.7-122.7 145.0 14.3 -27.0 108.2 54 32 B M E -JK 66 99C 0 45,-2.8 45,-2.1 -2,-0.4 2,-0.9 -0.927 10.5-144.7-110.5 122.7 12.7 -23.7 109.1 55 33 B L E -JK 65 98C 0 10,-1.8 9,-2.9 -2,-0.5 10,-0.8 -0.792 26.1-166.6 -89.9 109.7 10.9 -23.4 112.4 56 34 B F E -JK 63 97C 25 41,-2.5 41,-2.4 -2,-0.9 2,-0.5 -0.804 15.8-141.6-103.3 135.8 8.0 -21.1 111.6 57 35 B R E > -JK 62 96C 44 5,-3.5 5,-1.3 -2,-0.4 39,-0.2 -0.816 8.3-150.4 -94.2 130.6 5.8 -19.3 114.1 58 36 B K T 5S+ 0 0 39 37,-2.3 -1,-0.2 -2,-0.5 38,-0.1 0.936 75.5 52.8 -64.8 -50.4 2.1 -19.2 113.1 59 36AB S T 5S+ 0 0 31 36,-0.4 -1,-0.2 1,-0.3 2,-0.2 -0.924 121.3 16.8-144.9 116.6 1.1 -15.9 114.9 60 37 B P T 5S- 0 0 26 0, 0.0 2,-0.8 0, 0.0 -1,-0.3 0.651 106.0-121.1 -68.2 163.9 2.7 -13.6 114.4 61 38 B Q T 5 + 0 0 46 458,-0.3 2,-0.3 -2,-0.2 -3,-0.2 -0.679 56.8 140.4 -77.4 109.1 4.2 -15.2 111.3 62 39 B E E < -J 57 0C 50 -5,-1.3 -5,-3.5 -2,-0.8 2,-0.5 -0.996 56.9-112.9-151.3 152.5 7.9 -15.3 111.9 63 40 B L E +J 56 0C 44 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.745 36.1 173.8 -82.6 125.1 11.0 -17.5 111.4 64 41 B L E - 0 0 28 -9,-2.9 2,-0.2 -2,-0.5 178,-0.2 0.870 54.1 -24.9 -96.2 -62.2 12.1 -18.4 114.9 65 42 B b E -J 55 0C 3 -10,-0.8 -10,-1.8 176,-0.1 -1,-0.3 -0.589 58.9-104.3-134.7-165.1 14.9 -20.9 114.4 66 43 B G E +J 54 0C 3 176,-3.8 12,-0.4 -12,-0.2 2,-0.3 -0.633 34.1 172.4-119.3 178.7 16.4 -23.4 112.1 67 44 B A E -J 53 0C 0 -14,-1.5 -14,-2.9 -2,-0.2 2,-0.3 -0.966 22.1-115.7-173.5 179.1 16.3 -27.2 112.4 68 45 B S E -JL 52 76C 0 8,-1.9 8,-2.8 -2,-0.3 2,-0.4 -0.980 16.0-124.3-139.5 150.0 17.1 -30.4 110.5 69 46 B L E + L 0 75C 0 -18,-2.1 86,-2.3 -2,-0.3 6,-0.2 -0.763 28.3 167.5 -91.3 130.2 15.3 -33.4 109.0 70 47 B I E - 0 0 21 4,-2.3 2,-0.3 -2,-0.4 5,-0.1 0.529 68.3 -5.4-118.1 -11.9 16.4 -36.8 110.3 71 48 B S E > S- L 0 74C 8 3,-0.9 3,-0.6 -68,-0.1 -1,-0.4 -0.957 88.8 -77.3-167.2 173.9 13.6 -38.9 108.9 72 49 B D T 3 S+ 0 0 18 -68,-3.6 74,-2.3 -2,-0.3 -67,-0.1 0.436 129.5 17.5 -65.8 3.9 10.3 -38.6 107.1 73 50 B R T 3 S+ 0 0 42 72,-0.2 69,-2.5 -69,-0.2 2,-0.5 0.361 107.4 85.2-154.6 5.2 8.6 -37.6 110.3 74 51 B W E < -LM 71 141C 10 -3,-0.6 -4,-2.3 67,-0.2 -3,-0.9 -0.961 47.8-172.2-122.7 125.5 11.3 -36.4 112.8 75 52 B V E -LM 69 140C 0 65,-3.4 65,-3.3 -2,-0.5 2,-0.5 -0.885 8.1-154.1-115.2 146.1 12.8 -33.0 113.1 76 53 B L E +LM 68 139C 0 -8,-2.8 -8,-1.9 -2,-0.4 2,-0.2 -0.964 26.5 144.3-123.1 125.5 15.7 -31.9 115.3 77 54 B T E - M 0 138C 0 61,-2.3 61,-1.7 -2,-0.5 2,-0.2 -0.748 51.1 -67.5-140.8-172.2 16.4 -28.4 116.6 78 55 B A > - 0 0 0 -12,-0.4 3,-0.7 -2,-0.2 4,-0.3 -0.549 35.9-133.7 -82.9 148.8 17.7 -26.5 119.7 79 56 B A G >> S+ 0 0 0 1,-0.2 3,-2.8 -2,-0.2 4,-2.4 0.952 102.3 59.8 -68.4 -49.9 15.7 -26.7 122.9 80 57 B H G 34 S+ 0 0 1 1,-0.3 -1,-0.2 2,-0.2 162,-0.0 0.552 90.9 72.9 -59.3 -5.2 15.9 -23.0 123.7 81 58 B b G <4 S+ 0 0 0 -3,-0.7 -1,-0.3 1,-0.1 -2,-0.2 0.734 114.3 22.9 -77.2 -24.3 14.1 -22.4 120.4 82 59 B L T <4 S+ 0 0 1 -3,-2.8 9,-2.8 -4,-0.3 2,-0.4 0.716 131.4 33.9-110.5 -36.9 11.0 -23.7 122.0 83 60 B L E < +P 90 0D 41 -4,-2.4 -1,-0.3 7,-0.2 7,-0.2 -0.965 52.6 142.3-132.3 122.6 11.5 -23.2 125.7 84 60AB Y E > > -P 89 0D 14 5,-2.9 3,-2.8 -2,-0.4 5,-1.0 -0.430 19.3-174.1-154.8 75.0 13.4 -20.4 127.5 85 60BB P G > 5S+ 0 0 52 0, 0.0 3,-2.3 0, 0.0 -1,-0.1 0.780 82.6 67.5 -37.8 -42.3 11.8 -19.3 130.8 86 60CB P G 3 5S+ 0 0 65 0, 0.0 44,-0.0 0, 0.0 -2,-0.0 0.791 114.3 29.9 -54.0 -29.2 14.3 -16.4 131.2 87 60DB W G < 5S- 0 0 143 -3,-2.8 3,-0.1 2,-0.1 -3,-0.0 -0.214 114.3-115.1-120.5 38.7 12.7 -14.8 128.1 88 60EB D T < 5 + 0 0 112 -3,-2.3 2,-0.5 1,-0.2 -5,-0.0 0.793 63.4 153.9 20.8 58.0 9.3 -16.3 128.8 89 60FB K E < +P 84 0D 45 -5,-1.0 -5,-2.9 2,-0.0 -1,-0.2 -0.939 5.8 151.2-108.8 128.0 9.5 -18.2 125.6 90 60GB N E -P 83 0D 94 -2,-0.5 2,-0.5 -7,-0.2 -7,-0.2 -0.492 19.9-171.0-160.8 87.1 7.4 -21.4 125.5 91 60HB F - 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