==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 28-APR-98 1BB0 . COMPND 2 MOLECULE: THROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR R.KRISHNAN,E.ZHANG,K.HAKANSSON,R.K.ARNI,A.TULINSKY,M.S.L.LIM . 284 6 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11966.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 179 63.0 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 27.5 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 . 2 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 1.1 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 . 19 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 37 13.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 25 8.8 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 0 2 0 1 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 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 0 125 0, 0.0 145,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -63.6 13.5 19.5 20.0 2 1AA D > + 0 0 79 143,-0.1 3,-1.5 2,-0.0 144,-0.1 0.290 360.0 146.2 -99.1 10.0 10.1 18.5 18.7 3 1 A a T 3 + 0 0 29 1,-0.2 142,-0.2 142,-0.1 143,-0.1 -0.001 61.8 7.8 -53.4 142.5 11.0 14.9 19.9 4 2 A G T 3 S+ 0 0 0 140,-2.9 235,-1.1 234,-0.2 2,-0.6 0.499 91.4 115.9 63.8 13.3 8.2 12.7 21.1 5 3 A L < - 0 0 35 -3,-1.5 -1,-0.1 139,-0.2 233,-0.1 -0.976 60.8-140.6-112.5 106.7 5.2 14.9 20.2 6 4 A R > > - 0 0 0 -2,-0.6 3,-2.2 1,-0.1 5,-1.8 -0.645 6.3-138.8 -75.5 132.7 3.2 13.0 17.6 7 5 A P T 3 5S+ 0 0 20 0, 0.0 -1,-0.1 0, 0.0 133,-0.1 0.888 103.4 41.4 -55.7 -34.4 1.7 15.0 14.7 8 6 A L T 3 5S+ 0 0 31 132,-0.5 30,-0.1 29,-0.3 132,-0.0 0.415 130.2 18.9 -96.9 -1.4 -1.5 13.1 14.9 9 7 A F T X>>S+ 0 0 13 -3,-2.2 5,-2.5 28,-0.1 3,-2.0 0.419 128.1 28.1-128.8 -85.0 -2.0 12.9 18.6 10 8 A E G >45S+ 0 0 30 1,-0.3 3,-1.2 3,-0.2 -2,-0.1 0.813 120.0 53.9 -50.6 -48.0 -0.1 15.3 20.9 11 9 A K G 34 - 0 0 5 -2,-0.3 3,-0.7 22,-0.1 4,-0.4 -0.300 39.2 -98.8 -77.9 163.9 -4.4 7.1 21.3 17 14AA K T 3 S+ 0 0 155 1,-0.2 -1,-0.1 2,-0.1 -2,-0.0 0.657 114.2 24.1 -71.0 -8.0 -6.7 4.4 22.4 18 14BA T T >> S+ 0 0 27 2,-0.1 3,-0.9 1,-0.1 4,-0.7 0.265 84.6 103.6-135.3 12.4 -4.6 2.9 25.2 19 14CA E H X> S+ 0 0 6 -3,-0.7 4,-1.9 1,-0.2 3,-0.8 0.841 76.3 65.2 -67.3 -28.3 -2.2 5.7 26.3 20 14DA R H 3> S+ 0 0 43 -4,-0.4 4,-2.7 1,-0.3 -1,-0.2 0.767 92.8 63.4 -57.8 -31.0 -4.4 6.3 29.5 21 14EA E H <> S+ 0 0 43 -3,-0.9 4,-0.6 2,-0.2 -1,-0.3 0.910 105.8 44.8 -63.5 -39.3 -3.3 2.8 30.6 22 14FA L H XX S+ 0 0 0 -3,-0.8 3,-1.9 -4,-0.7 4,-1.0 0.986 115.5 45.0 -62.1 -60.2 0.3 4.0 30.7 23 14GA L H >< S+ 0 0 48 -4,-1.9 3,-0.8 1,-0.3 -2,-0.2 0.881 108.9 58.2 -55.3 -37.6 -0.5 7.3 32.5 24 14HA E H 3< S+ 0 0 165 -4,-2.7 -1,-0.3 1,-0.2 -2,-0.2 0.692 101.9 55.0 -66.4 -21.5 -2.8 5.5 34.9 25 14IA S H << 0 0 29 -3,-1.9 -1,-0.2 -4,-0.6 -2,-0.2 0.692 360.0 360.0 -86.5 -17.9 0.1 3.2 36.0 26 14JA Y << 0 0 55 -4,-1.0 -1,-0.2 -3,-0.8 135,-0.1 -0.391 360.0 360.0 -80.6 360.0 2.3 6.2 37.0 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 B I 0 0 0 0, 0.0 2,-0.4 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 137.7 4.2 -9.1 19.6 29 17 B V B -A 219 0A 10 190,-2.5 190,-1.5 1,-0.2 143,-0.1 -0.893 360.0 -0.7-110.2 128.5 2.1 -11.6 21.5 30 18 B E S S+ 0 0 125 -2,-0.4 -1,-0.2 141,-0.4 187,-0.2 0.779 101.1 124.2 65.7 31.4 -1.4 -10.6 22.7 31 19 B G - 0 0 27 -3,-0.4 2,-0.3 152,-0.1 152,-0.2 -0.028 52.7-126.7 -97.9-158.1 -1.1 -7.1 21.4 32 20 B S E -B 182 0B 59 150,-1.7 150,-2.2 -2,-0.1 2,-0.2 -0.843 35.7 -72.2-150.2 167.6 -3.4 -5.2 19.0 33 21 B D E -B 181 0B 102 -2,-0.3 148,-0.3 148,-0.2 2,-0.2 -0.573 52.2-117.4 -65.1 142.1 -3.1 -3.3 15.7 34 22 B A - 0 0 7 146,-3.4 2,-0.1 -2,-0.2 146,-0.1 -0.537 25.6-114.5 -77.5 153.8 -1.4 0.0 16.0 35 23 B E > - 0 0 64 -2,-0.2 3,-2.2 1,-0.1 4,-0.3 -0.424 46.3 -84.2 -78.7 148.4 -3.3 3.2 15.1 36 24 B I T 3 S+ 0 0 94 1,-0.3 -1,-0.1 -2,-0.1 57,-0.1 -0.418 115.9 5.3 -59.4 138.8 -2.1 5.1 12.1 37 25 B G T 3 S+ 0 0 13 104,-0.1 -1,-0.3 -2,-0.1 -29,-0.3 0.538 91.4 127.4 57.7 19.8 0.7 7.5 13.2 38 26 B M S < S+ 0 0 4 -3,-2.2 -2,-0.1 1,-0.2 -22,-0.1 0.762 82.4 22.4 -71.5 -21.4 0.7 6.0 16.8 39 27 B S > + 0 0 12 -4,-0.3 3,-2.4 102,-0.1 -1,-0.2 -0.591 69.2 168.4-148.0 69.5 4.5 5.3 16.8 40 28 B P T 3 S+ 0 0 1 0, 0.0 103,-1.7 0, 0.0 51,-0.1 0.548 75.2 60.4 -72.4 -6.5 6.1 7.5 14.2 41 29 B W T 3 S+ 0 0 3 101,-0.2 18,-1.5 103,-0.1 104,-0.1 0.495 77.1 120.0 -94.9 -2.6 9.6 6.8 15.4 42 30 B Q E < -J 58 0C 4 -3,-2.4 49,-0.9 16,-0.2 2,-0.3 -0.372 44.2-171.6 -69.9 125.0 9.1 3.0 14.5 43 31 B V E -JK 57 90C 0 14,-1.8 14,-1.2 47,-0.2 2,-0.5 -0.963 17.1-139.1-117.4 146.8 11.6 1.9 11.9 44 32 B M E -JK 56 89C 0 45,-2.6 45,-2.2 -2,-0.3 2,-0.8 -0.877 10.1-144.9-108.8 123.8 11.9 -1.5 10.0 45 33 B L E -JK 55 88C 0 10,-3.0 9,-2.8 -2,-0.5 10,-0.8 -0.849 28.5-168.3 -89.5 113.9 15.3 -3.0 9.5 46 34 B F E -JK 53 87C 9 41,-3.2 41,-3.4 -2,-0.8 2,-0.5 -0.918 18.4-138.5-119.2 128.1 14.9 -4.6 6.1 47 35 B R E JK 52 86C 80 5,-3.8 5,-0.6 -2,-0.5 39,-0.2 -0.767 360.0 360.0 -84.7 126.5 17.3 -7.0 4.4 48 36 B K 0 0 116 37,-1.6 -1,-0.2 -2,-0.5 38,-0.1 0.927 360.0 360.0 -73.0 360.0 17.9 -6.3 0.7 49 ! 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 50 37 B P 0 0 107 0, 0.0 2,-0.8 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 164.0 16.8 -12.0 0.5 51 38 B Q + 0 0 39 229,-0.1 2,-0.3 -5,-0.1 -3,-0.2 -0.937 360.0 145.2 -96.1 102.1 14.5 -9.0 1.2 52 39 B E E -J 47 0C 67 -2,-0.8 -5,-3.8 -5,-0.6 2,-0.6 -0.962 57.5 -96.7-140.8 156.4 13.3 -9.8 4.7 53 40 B L E +J 46 0C 35 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.685 36.4 176.8 -73.1 112.5 12.4 -8.1 8.0 54 41 B L E - 0 0 27 -9,-2.8 2,-0.3 -2,-0.6 171,-0.2 0.913 56.5 -53.3 -79.3 -49.3 15.5 -8.3 10.3 55 42 B b E -J 45 0C 5 -10,-0.8 -10,-3.0 169,-0.1 -1,-0.3 -0.947 55.9 -86.4-176.9 175.2 14.2 -6.3 13.4 56 43 B G E -J 44 0C 4 169,-2.5 12,-0.3 -2,-0.3 2,-0.3 -0.311 39.4-179.1 -86.8-167.8 12.6 -2.9 14.4 57 44 B A E -J 43 0C 0 -14,-1.2 -14,-1.8 10,-0.1 2,-0.3 -0.828 19.5-120.9-176.8 173.3 14.6 0.2 15.2 58 45 B S E -JL 42 66C 0 8,-1.5 8,-2.8 -2,-0.3 2,-0.6 -0.990 12.4-126.4-139.8 147.6 13.7 3.8 16.3 59 46 B L E + L 0 65C 0 -18,-1.5 86,-2.3 -2,-0.3 6,-0.2 -0.877 29.3 167.6 -94.2 121.7 14.3 7.2 14.8 60 47 B I - 0 0 21 4,-2.3 2,-0.3 -2,-0.6 87,-0.2 0.515 69.7 -3.8-113.1 -11.6 16.0 9.6 17.3 61 48 B S S S- 0 0 37 3,-1.1 3,-0.4 85,-0.1 -1,-0.2 -0.900 88.1 -82.1-158.5-171.1 16.9 12.4 14.8 62 49 B D S S+ 0 0 71 -2,-0.3 74,-2.7 1,-0.2 72,-0.1 0.698 129.3 26.4 -76.5 -16.4 16.6 13.1 11.1 63 50 B R S S+ 0 0 58 72,-0.2 69,-2.5 1,-0.1 2,-0.4 0.413 107.9 78.1-123.8 1.3 19.8 11.1 10.6 64 51 B W E - M 0 131C 7 -3,-0.4 -4,-2.3 67,-0.2 -3,-1.1 -0.982 46.9-170.7-127.3 131.8 20.1 8.6 13.4 65 52 B V E -LM 59 130C 0 65,-2.8 65,-1.8 -2,-0.4 2,-0.4 -0.942 12.4-149.5-114.7 142.1 18.5 5.2 14.1 66 53 B L E +LM 58 129C 0 -8,-2.8 -8,-1.5 -2,-0.4 2,-0.2 -0.890 29.7 149.2-106.1 138.8 18.8 3.2 17.3 67 54 B T E - M 0 128C 0 61,-2.6 61,-2.0 -2,-0.4 2,-0.3 -0.818 49.5 -76.7-150.6-176.3 18.6 -0.6 17.4 68 55 B A > - 0 0 0 -12,-0.3 3,-1.6 59,-0.3 4,-0.4 -0.752 34.1-136.2 -86.0 131.9 19.8 -3.8 19.2 69 56 B A G >> S+ 0 0 0 -2,-0.3 4,-2.1 1,-0.3 3,-1.3 0.798 103.3 63.2 -58.5 -32.2 23.5 -4.8 18.3 70 57 B H G 34 S+ 0 0 4 1,-0.3 -1,-0.3 2,-0.2 9,-0.1 0.623 87.9 70.1 -71.1 -19.1 22.4 -8.4 18.0 71 58 B b G <4 S+ 0 0 1 -3,-1.6 -1,-0.3 1,-0.1 -2,-0.2 0.722 115.3 26.3 -61.2 -30.0 20.2 -7.4 15.0 72 59 B L T <4 S+ 0 0 1 -3,-1.3 9,-2.7 -4,-0.4 2,-0.4 0.688 129.0 31.8-102.1 -34.8 23.5 -6.8 13.2 73 60 B L E < +P 80 0D 37 -4,-2.1 -1,-0.3 7,-0.2 7,-0.2 -0.915 51.1 142.9-141.5 116.9 26.1 -9.0 14.8 74 60AB Y E > > -P 79 0D 17 5,-3.2 3,-2.2 -2,-0.4 5,-2.0 -0.647 21.4-172.2-152.6 82.3 25.6 -12.4 16.4 75 60BB P G > 5S+ 0 0 45 0, 0.0 3,-2.4 0, 0.0 -1,-0.1 0.794 81.2 64.3 -51.7 -39.3 28.6 -14.6 15.6 76 60CB P G 3 5S+ 0 0 71 0, 0.0 44,-0.0 0, 0.0 0, 0.0 0.625 111.8 38.2 -52.8 -31.4 27.1 -17.8 17.1 77 60DB W G < 5S- 0 0 147 -3,-2.2 3,-0.1 2,-0.2 0, 0.0 0.190 117.6-113.2-103.7 9.1 24.4 -17.6 14.3 78 60EB D T < 5 + 0 0 158 -3,-2.4 2,-0.5 1,-0.2 0, 0.0 0.695 66.5 149.8 59.3 37.1 26.9 -16.4 11.7 79 60FB K E < +P 74 0D 47 -5,-2.0 -5,-3.2 -9,-0.1 -1,-0.2 -0.811 6.0 146.7-103.1 113.5 25.2 -13.0 11.6 80 60GB N E -P 73 0D 114 -2,-0.5 -7,-0.2 -7,-0.2 2,-0.2 -0.505 26.2-168.4-144.2 75.6 27.4 -10.0 10.7 81 60HB F - 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