==== 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 15-OCT-99 1D6W . COMPND 2 MOLECULE: THROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR I.MOCHALKIN,A.TULINSKY . 288 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12615.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 175 60.8 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 . 76 26.4 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 . 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 . 21 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 31 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 26 9.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 2.1 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 1 0 2 1 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 . 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 . 4 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 1BA A 0 0 128 0, 0.0 147,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -51.8 13.5 19.3 20.2 2 1AA D > + 0 0 82 145,-0.1 3,-1.4 239,-0.0 146,-0.1 0.194 360.0 142.4-108.4 0.3 10.2 18.3 18.8 3 1 A a T 3 + 0 0 26 1,-0.2 144,-0.2 144,-0.1 145,-0.1 -0.039 61.0 12.5 -52.3 144.8 10.9 14.7 19.8 4 2 A G T 3 S+ 0 0 0 142,-2.2 238,-0.9 237,-0.2 2,-0.7 0.449 90.2 114.2 64.7 12.8 8.1 12.5 21.2 5 3 A L < - 0 0 34 -3,-1.4 -1,-0.1 141,-0.3 236,-0.1 -0.952 61.5-142.9-109.5 107.8 5.2 14.7 20.2 6 4 A R > > - 0 0 0 -2,-0.7 5,-1.9 1,-0.1 3,-1.4 -0.634 7.3-137.4 -78.1 130.5 3.2 12.8 17.5 7 5 A P T 3 5S+ 0 0 18 0, 0.0 -1,-0.1 0, 0.0 135,-0.1 0.839 103.1 43.9 -50.9 -38.0 1.8 14.9 14.7 8 6 A L T 3 5S+ 0 0 25 134,-0.4 32,-0.1 31,-0.3 134,-0.0 0.459 129.0 17.9 -91.4 -10.2 -1.5 13.0 14.8 9 7 A F T X>>S+ 0 0 13 -3,-1.4 5,-3.4 30,-0.1 3,-1.3 0.466 127.6 29.8-124.0 -83.9 -2.0 12.8 18.6 10 8 A E G >45S+ 0 0 26 1,-0.3 3,-0.9 3,-0.2 -5,-0.1 0.878 120.9 52.2 -47.9 -52.8 -0.1 15.2 20.9 11 9 A K G 34 - 0 0 5 -2,-0.3 3,-0.6 24,-0.1 4,-0.4 -0.316 37.7 -98.1 -78.7 166.3 -4.4 7.1 21.1 17 14AA K T 3 S+ 0 0 134 1,-0.2 4,-0.1 2,-0.1 -1,-0.1 0.713 114.3 26.2 -68.7 -15.6 -6.7 4.3 22.3 18 14BA T T >> S+ 0 0 26 1,-0.1 3,-0.8 2,-0.1 4,-0.8 0.355 85.4 100.9-128.0 3.3 -4.5 2.8 25.0 19 14CA E H <> S+ 0 0 3 -3,-0.6 4,-2.1 1,-0.2 3,-0.4 0.765 75.5 66.9 -59.3 -30.7 -2.3 5.7 26.3 20 14DA R H 3> S+ 0 0 102 -4,-0.4 4,-3.6 1,-0.2 -1,-0.2 0.859 95.1 59.4 -53.2 -38.0 -4.5 6.2 29.3 21 14EA E H <> S+ 0 0 50 -3,-0.8 4,-0.7 2,-0.2 -1,-0.2 0.893 107.1 45.1 -55.8 -47.0 -3.4 2.8 30.5 22 14FA L H >X S+ 0 0 0 -4,-0.8 3,-1.8 -3,-0.4 4,-0.7 0.986 116.7 44.6 -56.6 -62.3 0.3 3.9 30.5 23 14GA L H ><>S+ 0 0 13 -4,-2.1 3,-1.0 1,-0.3 5,-0.7 0.871 109.1 57.2 -57.4 -34.2 -0.6 7.2 32.3 24 14HA E H 3<5S+ 0 0 102 -4,-3.6 -1,-0.3 1,-0.3 4,-0.2 0.713 103.8 53.3 -73.9 -17.3 -2.8 5.5 34.7 25 14IA S H <<5S+ 0 0 20 -3,-1.8 -1,-0.3 -4,-0.7 -2,-0.2 0.622 89.5 72.4 -87.6 -20.7 0.0 3.2 35.8 26 14JA Y T <<5S- 0 0 11 -3,-1.0 -1,-0.2 -4,-0.7 -2,-0.1 -0.112 139.2 -86.4 -81.3 23.3 2.4 6.1 36.6 27 14KA I T 5 0 0 147 -3,-0.2 -2,-0.2 1,-0.1 -3,-0.2 0.894 360.0 360.0 61.1 49.3 -0.1 6.3 39.4 28 14LA D < 0 0 107 -5,-0.7 -2,-0.3 -4,-0.2 -3,-0.1 -0.603 360.0 360.0 74.5 360.0 -2.3 8.4 37.0 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 A I 0 0 0 0, 0.0 2,-0.5 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 133.8 4.1 -8.9 19.4 31 17 A V B +A 222 0A 12 191,-2.8 191,-1.4 1,-0.2 143,-0.1 -0.904 360.0 1.2-103.0 125.4 2.0 -11.6 21.2 32 18 A E S S+ 0 0 131 -2,-0.5 -1,-0.2 141,-0.5 188,-0.1 0.828 99.8 128.3 67.8 37.0 -1.4 -10.5 22.5 33 19 A G - 0 0 29 -3,-0.4 2,-0.3 153,-0.1 153,-0.2 -0.262 51.7-126.1-100.0-166.6 -1.2 -7.0 21.2 34 20 A S E -B 185 0B 42 151,-2.1 151,-2.4 -2,-0.1 2,-0.1 -0.906 38.1 -78.7-137.2 162.4 -3.6 -5.0 19.0 35 21 A D E -B 184 0B 97 -2,-0.3 149,-0.3 149,-0.2 2,-0.1 -0.446 49.6-122.1 -65.5 138.2 -3.1 -3.2 15.7 36 22 A A - 0 0 6 147,-2.9 2,-0.2 59,-0.1 -1,-0.1 -0.419 25.8-112.2 -75.6 154.3 -1.5 0.2 16.2 37 23 A E > - 0 0 68 1,-0.1 3,-1.8 -2,-0.1 4,-0.3 -0.511 47.4 -78.9 -83.3 158.1 -3.4 3.2 14.9 38 24 A I T 3 S+ 0 0 88 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.395 118.2 5.2 -59.8 131.5 -2.0 5.2 12.0 39 25 A G T 3 S+ 0 0 11 104,-0.1 -31,-0.3 2,-0.1 -1,-0.3 0.691 91.2 127.1 66.2 25.2 0.9 7.4 13.1 40 26 A M S < S+ 0 0 2 -3,-1.8 -2,-0.1 1,-0.3 -34,-0.1 0.814 83.2 25.0 -77.7 -33.4 0.7 6.0 16.7 41 27 A S S > S+ 0 0 11 -4,-0.3 3,-2.1 1,-0.1 -1,-0.3 -0.620 71.1 168.8-130.5 68.4 4.5 5.1 16.7 42 28 A P T 3 S+ 0 0 1 0, 0.0 103,-1.3 0, 0.0 51,-0.2 0.659 77.3 56.4 -61.0 -15.9 6.0 7.6 14.1 43 29 A W T 3 S+ 0 0 2 101,-0.2 18,-1.8 103,-0.1 2,-0.2 0.499 76.5 118.5 -93.9 -8.4 9.5 6.6 15.3 44 30 A Q E < -J 60 0C 2 -3,-2.1 49,-0.9 16,-0.2 50,-0.4 -0.430 45.8-170.5 -62.6 127.1 9.0 2.9 14.6 45 31 A V E -JK 59 92C 0 14,-2.3 14,-1.2 -2,-0.2 2,-0.5 -0.913 16.6-136.5-121.9 147.2 11.6 1.9 11.9 46 32 A M E -JK 58 91C 0 45,-3.0 45,-2.7 -2,-0.3 2,-0.7 -0.919 9.0-144.7-108.4 124.7 11.8 -1.4 10.0 47 33 A L E -JK 57 90C 0 10,-3.1 9,-3.7 -2,-0.5 10,-1.0 -0.809 28.7-165.4 -85.4 114.5 15.2 -3.0 9.5 48 34 A F E -JK 55 89C 0 41,-3.3 41,-2.3 -2,-0.7 2,-0.4 -0.921 17.8-136.8-114.4 135.9 15.0 -4.5 6.1 49 35 A R E > -JK 54 88C 76 5,-4.2 5,-0.9 -2,-0.5 39,-0.2 -0.610 7.6-153.4 -88.3 130.0 17.2 -7.1 4.4 50 36 A K T 5S+ 0 0 45 37,-1.9 -1,-0.1 -2,-0.4 38,-0.1 0.949 76.8 51.6 -66.9 -47.2 18.0 -6.3 0.8 51 36AA S T 5S+ 0 0 99 36,-0.4 -1,-0.3 1,-0.2 2,-0.2 -0.899 122.5 15.2-150.9 114.3 18.6 -9.9 -0.3 52 37 A P T 5S- 0 0 80 0, 0.0 2,-0.8 0, 0.0 -1,-0.2 0.654 106.6-119.8 -58.9 167.4 16.6 -12.0 0.2 53 38 A Q T 5 + 0 0 61 -2,-0.2 230,-0.3 230,-0.1 2,-0.3 -0.774 58.4 138.9 -88.2 108.1 14.1 -9.1 1.0 54 39 A E E < -J 49 0C 72 -5,-0.9 -5,-4.2 -2,-0.8 2,-0.5 -0.976 59.4 -99.0-150.9 153.4 13.0 -9.7 4.6 55 40 A L E -J 48 0C 32 -2,-0.3 -7,-0.3 -7,-0.2 3,-0.1 -0.737 34.6-180.0 -70.4 123.6 12.3 -7.8 7.9 56 41 A L E - 0 0 28 -9,-3.7 2,-0.3 -2,-0.5 170,-0.2 0.858 56.1 -43.3 -86.0 -53.6 15.4 -8.1 10.1 57 42 A b E -J 47 0C 1 -10,-1.0 -10,-3.1 170,-0.1 -1,-0.3 -0.932 57.0 -90.3-164.4 175.0 14.3 -6.2 13.2 58 43 A G E +J 46 0C 2 170,-3.4 12,-0.4 -2,-0.3 2,-0.3 -0.459 42.5 173.3 -87.9-177.2 12.5 -3.1 14.5 59 44 A A E -J 45 0C 0 -14,-1.2 -14,-2.3 -2,-0.2 2,-0.3 -0.887 21.9-120.8-176.4 174.7 14.4 0.1 15.2 60 45 A S E -JL 44 68C 0 8,-1.7 8,-2.4 -2,-0.3 2,-0.6 -0.994 13.2-126.4-140.0 148.4 13.6 3.7 16.2 61 46 A L E + L 0 67C 0 -18,-1.8 86,-2.1 -2,-0.3 6,-0.2 -0.784 28.9 169.7 -91.2 124.5 14.3 7.2 14.7 62 47 A I S S- 0 0 22 4,-2.4 2,-0.3 -2,-0.6 5,-0.2 0.618 70.9 -6.8-111.1 -16.3 16.0 9.4 17.3 63 48 A S S S- 0 0 38 3,-1.2 3,-0.3 85,-0.1 -1,-0.2 -0.867 91.2 -79.4-155.3-168.6 16.9 12.3 15.0 64 49 A D S S+ 0 0 70 -2,-0.3 74,-2.8 1,-0.2 72,-0.1 0.550 128.9 27.8 -82.4 1.5 16.6 12.9 11.2 65 50 A R S S+ 0 0 48 72,-0.2 69,-2.7 1,-0.1 2,-0.4 0.413 107.0 75.5-138.8 -1.4 19.8 10.9 10.6 66 51 A W E - M 0 133C 16 -3,-0.3 -4,-2.4 67,-0.2 -3,-1.2 -0.962 47.6-169.1-129.1 136.0 20.1 8.3 13.4 67 52 A V E -LM 61 132C 0 65,-2.1 65,-2.2 -2,-0.4 2,-0.4 -0.968 11.5-150.4-120.7 132.9 18.4 5.0 14.1 68 53 A L E +LM 60 131C 0 -8,-2.4 -8,-1.7 -2,-0.4 2,-0.3 -0.852 30.2 146.0-105.2 135.5 18.7 3.1 17.3 69 54 A T E - M 0 130C 0 61,-2.1 61,-1.9 -2,-0.4 2,-0.4 -0.904 51.3 -71.6-157.3 178.1 18.4 -0.7 17.4 70 55 A A > - 0 0 0 -12,-0.4 3,-1.8 -2,-0.3 4,-0.3 -0.688 33.3-136.5 -84.3 135.2 19.7 -3.8 19.1 71 56 A A G >> S+ 0 0 0 -2,-0.4 4,-2.8 1,-0.3 3,-1.7 0.799 103.7 65.9 -60.2 -30.7 23.3 -4.8 18.3 72 57 A H G 34 S+ 0 0 16 1,-0.3 -1,-0.3 2,-0.2 156,-0.0 0.551 88.7 69.9 -70.9 -5.5 22.2 -8.4 18.0 73 58 A b G <4 S+ 0 0 0 -3,-1.8 -1,-0.3 1,-0.1 -2,-0.2 0.719 115.5 21.7 -80.3 -24.1 20.2 -7.3 15.0 74 59 A L T <4 S+ 0 0 2 -3,-1.7 9,-3.0 -4,-0.3 2,-0.4 0.681 129.7 36.2-112.9 -31.7 23.5 -6.7 13.1 75 60 A L E < +P 82 0D 39 -4,-2.8 -1,-0.3 7,-0.2 7,-0.3 -0.972 49.9 137.7-139.6 120.3 26.0 -8.9 14.8 76 60AA Y E > > -P 81 0D 51 5,-3.2 3,-2.4 -2,-0.4 5,-1.8 -0.545 23.3-172.0-156.9 81.2 25.6 -12.3 16.4 77 60BA P G > 5S+ 0 0 43 0, 0.0 3,-2.4 0, 0.0 5,-0.1 0.807 80.1 66.1 -53.1 -38.6 28.6 -14.5 15.6 78 60CA P G 3 5S+ 0 0 68 0, 0.0 44,-0.0 0, 0.0 43,-0.0 0.721 112.6 37.1 -59.8 -13.9 27.2 -17.8 17.1 79 60DA W G < 5S- 0 0 180 -3,-2.4 3,-0.1 2,-0.1 0, 0.0 0.145 119.0-111.2-118.8 14.1 24.5 -17.6 14.3 80 60EA D T < 5 + 0 0 156 -3,-2.4 2,-0.6 1,-0.2 -5,-0.0 0.841 66.3 153.7 55.6 40.8 26.9 -16.2 11.7 81 60FA K E < +P 76 0D 46 -5,-1.8 -5,-3.2 2,-0.0 -1,-0.2 -0.885 2.4 139.6-101.4 118.5 25.1 -12.9 11.8 82 60GA N E -P 75 0D 114 -2,-0.6 -7,-0.2 -7,-0.3 2,-0.2 -0.434 28.4-167.5-163.5 79.7 27.2 -9.9 10.8 83 60HA F - 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