==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 20-NOV-07 3BF6 . COMPND 2 MOLECULE: THROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR L.M.T.R.LIMA,I.POLIKARPOV,R.Q.MONTEIRO . 281 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12698.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 174 61.9 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 27.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 . 17 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 24 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.8 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 1 1 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 . 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 0 1 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 0 135 0, 0.0 148,-0.1 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 -44.5 2.2 25.8 4.6 2 1BL A + 0 0 89 1,-0.1 146,-0.0 146,-0.0 0, 0.0 0.648 360.0 37.3 -88.5 -22.3 4.0 28.7 2.9 3 1AL D S > S+ 0 0 63 144,-0.0 3,-0.9 3,-0.0 -1,-0.1 0.039 93.5 144.8-114.2 21.6 2.4 31.0 5.4 4 1 L a T 3 + 0 0 14 1,-0.2 143,-0.2 143,-0.1 3,-0.1 -0.130 55.3 23.1 -63.3 154.4 2.7 28.6 8.3 5 2 L G T 3 S+ 0 0 0 141,-2.5 235,-0.8 234,-0.2 2,-0.7 0.467 89.3 113.0 72.8 2.8 3.4 29.6 12.0 6 3 L L < - 0 0 31 -3,-0.9 -1,-0.1 140,-0.3 233,-0.1 -0.916 60.3-144.7-110.1 106.7 2.2 33.1 11.6 7 4 L R > > - 0 0 0 -2,-0.7 5,-2.4 1,-0.1 3,-1.4 -0.559 5.5-144.6 -77.0 126.9 -1.0 33.7 13.6 8 5 L P T 3 5S+ 0 0 18 0, 0.0 -1,-0.1 0, 0.0 134,-0.1 0.801 102.5 44.4 -55.8 -34.9 -3.6 36.0 12.1 9 6 L L T 3 5S+ 0 0 30 133,-0.4 31,-0.1 30,-0.3 -2,-0.1 0.404 131.0 17.5 -93.7 1.8 -4.5 37.4 15.5 10 7 L F T <>>S+ 0 0 16 -3,-1.4 5,-3.3 29,-0.1 4,-0.5 0.505 128.0 27.4-132.8 -78.8 -0.9 37.8 16.7 11 8 L E T >45S+ 0 0 22 1,-0.2 3,-0.8 3,-0.2 -5,-0.1 0.902 125.8 47.4 -61.1 -42.7 2.1 37.8 14.4 12 9 L K T 34 - 0 0 4 -2,-0.4 3,-0.7 23,-0.1 4,-0.4 -0.230 32.2 -90.9 -74.0 171.7 0.5 36.8 23.2 18 14AL K T 3 S+ 0 0 113 1,-0.2 3,-0.1 2,-0.1 -1,-0.1 0.844 119.6 13.7 -49.4 -50.5 0.1 36.4 27.0 19 14BL T T >> S+ 0 0 35 1,-0.1 3,-0.8 2,-0.1 4,-0.5 0.089 88.8 114.9-121.8 19.5 3.2 34.2 27.7 20 14CL E H X> S+ 0 0 23 -3,-0.7 4,-1.2 1,-0.2 3,-1.0 0.828 72.9 60.4 -59.0 -36.8 5.1 34.5 24.4 21 14DL R H 3> S+ 0 0 136 -4,-0.4 4,-2.5 1,-0.2 -1,-0.2 0.761 89.9 69.4 -67.5 -27.9 8.1 36.2 26.1 22 14EL E H <4 S+ 0 0 49 -3,-0.8 4,-0.5 1,-0.2 -1,-0.2 0.814 102.8 46.0 -58.6 -32.6 8.7 33.2 28.4 23 14FL L H X< S+ 0 0 1 -3,-1.0 3,-0.7 -4,-0.5 141,-0.4 0.923 111.8 48.6 -75.5 -48.6 9.8 31.3 25.3 24 14GL L H >< S+ 0 0 104 -4,-1.2 3,-1.1 1,-0.2 -2,-0.2 0.869 110.6 51.4 -59.9 -41.0 12.1 34.0 23.8 25 14HL E G >< S+ 0 0 119 -4,-2.5 3,-0.8 1,-0.2 -1,-0.2 0.675 97.4 67.6 -74.6 -17.8 13.8 34.6 27.2 26 14IL S G < S+ 0 0 19 -3,-0.7 -1,-0.2 -4,-0.5 -2,-0.2 0.530 80.1 80.3 -79.4 -6.3 14.6 30.9 27.7 27 14JL Y G < 0 0 36 -3,-1.1 -1,-0.2 -4,-0.3 -2,-0.1 0.331 360.0 360.0 -83.7 6.9 17.1 31.0 24.7 28 14KL I < 0 0 184 -3,-0.8 -3,-0.0 134,-0.1 -4,-0.0 -0.693 360.0 360.0 -79.9 360.0 19.8 32.6 26.9 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 3,-0.4 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 118.4 -3.3 20.3 30.7 31 17 H V B +A 220 0A 14 189,-2.5 189,-1.8 1,-0.2 143,-0.1 -0.784 360.0 1.5 -99.7 136.7 -2.3 20.5 34.4 32 18 H E S S+ 0 0 120 141,-0.5 -1,-0.2 -2,-0.4 186,-0.2 0.895 102.9 110.5 58.3 49.1 -1.3 23.8 36.1 33 19 H G - 0 0 39 -3,-0.4 2,-0.3 151,-0.1 151,-0.2 -0.327 59.5-108.2-124.5-152.7 -1.8 26.1 33.2 34 20 H S E -B 183 0B 46 149,-1.7 149,-2.9 -2,-0.1 2,-0.1 -0.908 38.1 -77.8-141.3 168.2 -4.0 28.8 32.0 35 21 H D E -B 182 0B 85 -2,-0.3 147,-0.2 147,-0.2 2,-0.1 -0.392 49.4-114.5 -65.1 142.6 -6.8 29.5 29.4 36 22 H A - 0 0 7 145,-3.0 2,-0.2 59,-0.1 -1,-0.1 -0.459 25.5-120.1 -71.5 149.7 -5.8 30.0 25.8 37 23 H E > - 0 0 61 -2,-0.1 3,-1.8 1,-0.1 4,-0.4 -0.561 44.2 -85.9 -80.9 157.2 -6.3 33.3 24.2 38 24 H I T 3 S+ 0 0 97 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.545 117.7 9.9 -70.0 123.8 -8.6 33.3 21.1 39 25 H G T 3 S+ 0 0 11 -2,-0.4 -30,-0.3 104,-0.1 -1,-0.3 0.523 92.6 121.3 82.7 8.3 -6.4 32.5 18.1 40 26 H M S < S+ 0 0 4 -3,-1.8 -2,-0.1 1,-0.3 3,-0.1 0.832 86.7 22.3 -69.4 -35.9 -3.5 31.6 20.3 41 27 H S > + 0 0 15 -4,-0.4 3,-2.0 1,-0.1 -1,-0.3 -0.614 69.8 163.6-132.0 71.2 -3.3 28.1 18.9 42 28 H P T 3 S+ 0 0 2 0, 0.0 103,-1.6 0, 0.0 99,-0.1 0.589 75.7 61.4 -72.9 -8.0 -5.0 28.2 15.4 43 29 H W T 3 S+ 0 0 3 101,-0.2 18,-1.9 103,-0.1 2,-0.3 0.395 77.1 123.3 -90.5 -0.8 -3.4 24.9 14.5 44 30 H Q E < -K 60 0C 1 -3,-2.0 49,-1.3 16,-0.2 2,-0.4 -0.460 42.5-169.7 -68.4 126.0 -5.2 23.2 17.3 45 31 H V E -KL 59 92C 0 14,-3.0 14,-1.1 -2,-0.3 2,-0.6 -0.958 15.5-143.4-122.0 135.5 -7.3 20.3 16.2 46 32 H M E -KL 58 91C 0 45,-2.8 45,-2.7 -2,-0.4 2,-0.6 -0.887 11.7-147.8 -99.3 117.5 -9.9 18.3 18.2 47 33 H L E -KL 57 90C 0 10,-2.6 9,-2.6 -2,-0.6 10,-1.4 -0.771 26.2-171.8 -84.8 121.5 -10.0 14.6 17.4 48 34 H F E -KL 55 89C 19 41,-3.0 41,-2.5 -2,-0.6 2,-0.3 -0.944 22.8-133.8-129.7 134.8 -13.6 13.5 17.9 49 35 H R E > -KL 54 88C 71 5,-2.7 5,-1.0 -2,-0.4 39,-0.2 -0.685 11.2-150.4 -84.7 136.1 -15.5 10.2 17.9 50 36 H K T 5S+ 0 0 66 37,-2.2 3,-0.2 -2,-0.3 -1,-0.1 0.943 78.2 53.7 -70.3 -51.3 -18.7 10.0 15.9 51 36AH S T 5S+ 0 0 101 36,-0.4 -1,-0.3 1,-0.3 2,-0.1 -0.944 120.1 18.0-139.7 111.6 -20.6 7.4 18.0 52 37 H P T 5S- 0 0 84 0, 0.0 2,-0.8 0, 0.0 -1,-0.3 0.625 101.6-117.0 -75.7 161.0 -20.7 8.1 20.9 53 38 H Q T 5 + 0 0 142 -3,-0.2 2,-0.3 -2,-0.1 -3,-0.2 -0.520 58.7 149.5 -65.5 106.0 -20.0 11.8 20.7 54 39 H E E < -K 49 0C 83 -5,-1.0 -5,-2.7 -2,-0.8 2,-0.4 -0.999 53.5-116.5-148.0 133.9 -16.7 11.9 22.7 55 40 H L E +K 48 0C 44 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.637 37.4 174.0 -71.3 127.2 -13.5 14.0 22.8 56 41 H L E - 0 0 13 -9,-2.6 2,-0.3 -2,-0.4 -8,-0.2 0.835 48.7 -30.6-108.3 -47.5 -10.8 11.5 21.9 57 42 H b E -K 47 0C 4 -10,-1.4 -10,-2.6 168,-0.1 -1,-0.4 -0.964 55.2-100.0-163.1 169.1 -7.5 13.4 21.5 58 43 H G E +K 46 0C 2 168,-2.8 12,-0.4 -2,-0.3 2,-0.3 -0.475 39.6 178.3 -88.6 173.0 -5.8 16.7 20.5 59 44 H A E -K 45 0C 0 -14,-1.1 -14,-3.0 -2,-0.2 2,-0.4 -0.973 21.6-118.3-167.3 166.8 -4.1 17.2 17.2 60 45 H S E -KM 44 68C 0 8,-3.3 8,-3.0 -2,-0.3 2,-0.6 -0.924 14.0-134.9-123.0 147.1 -2.3 19.7 15.0 61 46 H L E + M 0 67C 0 -18,-1.9 86,-2.6 -2,-0.4 6,-0.2 -0.875 26.8 167.2-100.7 116.2 -3.0 21.3 11.6 62 47 H I - 0 0 13 4,-2.0 2,-0.3 -2,-0.6 5,-0.2 0.584 69.9 -4.1-106.8 -16.9 0.0 21.3 9.3 63 48 H S S S- 0 0 9 3,-1.2 -1,-0.3 -20,-0.1 75,-0.1 -0.940 84.3 -87.3-157.5 177.2 -1.8 22.3 6.1 64 49 H D S S+ 0 0 34 -2,-0.3 74,-2.2 1,-0.2 3,-0.1 0.564 129.4 30.8 -62.2 -5.7 -5.4 22.9 4.8 65 50 H R S S+ 0 0 38 72,-0.2 69,-2.4 1,-0.1 2,-0.4 0.578 108.1 69.5-130.3 -26.3 -5.5 19.1 4.2 66 51 H W E - N 0 133C 11 67,-0.2 -4,-2.0 65,-0.0 -3,-1.2 -0.898 50.4-167.7-118.7 135.2 -3.3 17.3 6.7 67 52 H V E -MN 61 132C 0 65,-2.3 65,-2.3 -2,-0.4 2,-0.4 -0.972 11.0-150.2-120.7 130.9 -3.6 16.8 10.5 68 53 H L E +MN 60 131C 0 -8,-3.0 -8,-3.3 -2,-0.4 2,-0.3 -0.832 28.8 149.0-101.7 136.8 -0.8 15.5 12.7 69 54 H T E - N 0 130C 0 61,-2.8 61,-3.0 -2,-0.4 2,-0.3 -0.887 48.2 -78.5-150.1 178.0 -1.6 13.4 15.9 70 55 H A > - 0 0 0 -12,-0.4 3,-1.1 59,-0.3 4,-0.5 -0.678 35.2-131.4 -84.6 144.1 -0.3 10.7 18.2 71 56 H A G >> S+ 0 0 0 -2,-0.3 4,-3.7 1,-0.2 3,-1.4 0.828 102.0 64.4 -66.0 -34.7 -0.7 7.1 17.0 72 57 H H G 34 S+ 0 0 3 1,-0.3 -1,-0.2 2,-0.2 4,-0.0 0.548 93.0 64.8 -71.2 -6.8 -2.2 5.8 20.3 73 58 H b G <4 S+ 0 0 1 -3,-1.1 -1,-0.3 2,-0.1 -2,-0.2 0.782 118.2 25.1 -74.5 -32.5 -5.1 8.1 19.7 74 59 H L T <4 S+ 0 0 2 -3,-1.4 9,-1.8 -4,-0.5 2,-0.4 0.788 133.5 31.9-100.9 -38.9 -5.9 6.0 16.6 75 60 H L E < +Q 82 0D 34 -4,-3.7 -1,-0.2 7,-0.2 7,-0.2 -0.865 63.4 121.9-133.1 97.6 -4.3 2.6 17.5 76 60AH Y E > > -Q 81 0D 27 5,-2.8 3,-1.6 -2,-0.4 5,-1.4 -0.547 34.3-171.5-146.8 80.3 -4.1 1.4 21.1 77 60BH P G > 5S+ 0 0 47 0, 0.0 3,-2.0 0, 0.0 5,-0.1 0.706 77.5 64.9 -48.4 -36.8 -6.0 -2.0 21.1 78 60CH P G 3 5S+ 0 0 77 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.888 106.9 44.0 -57.7 -36.4 -6.0 -2.6 24.9 79 60DH W G < 5S- 0 0 125 -3,-1.6 3,-0.1 2,-0.1 -4,-0.0 0.113 126.3-103.6 -90.0 22.6 -8.3 0.5 25.2 80 60EH D T < 5S+ 0 0 143 -3,-2.0 2,-0.7 1,-0.2 -1,-0.0 0.853 74.3 148.7 54.5 39.4 -10.3 -0.7 22.3 81 60FH K E < +Q 76 0D 33 -5,-1.4 -5,-2.8 1,-0.1 -1,-0.2 -0.881 12.1 120.1-108.1 101.4 -8.7 1.9 20.1 82 60GH N E -Q 75 0D 120 -2,-0.7 -7,-0.2 -7,-0.2 2,-0.1 -0.383 42.9-177.2-153.9 62.0 -8.4 0.7 16.5 83 60HH F - 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