==== 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 23-SEP-02 1MU8 . COMPND 2 MOLECULE: THROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR C.S.BURGEY,K.A.ROBINSON,T.A.LYLE,P.E.SANDERSON,S.D.LEWIS,B.J . 287 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12776.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 174 60.6 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 . 75 26.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 1.0 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 . 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 . 20 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 33 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 28 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.7 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 1 1 0 2 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 . 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 1 3 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 1AA D > 0 0 114 0, 0.0 3,-1.2 0, 0.0 145,-0.1 0.000 360.0 360.0 360.0 0.4 10.2 18.7 19.2 2 1 A a T 3 + 0 0 43 1,-0.2 143,-0.2 143,-0.1 144,-0.1 -0.054 360.0 20.1 -54.9 152.3 10.9 15.0 20.0 3 2 A G T 3 S+ 0 0 0 141,-2.5 236,-1.2 235,-0.2 2,-0.6 0.510 89.2 113.1 68.5 5.2 8.2 12.8 21.4 4 3 A L < - 0 0 35 -3,-1.2 -1,-0.1 140,-0.3 234,-0.1 -0.944 61.9-140.0-111.1 112.3 5.2 14.9 20.3 5 4 A R > > - 0 0 0 -2,-0.6 5,-2.3 1,-0.1 3,-1.2 -0.544 4.9-140.3 -77.5 131.1 3.2 13.0 17.7 6 5 A P T 3 5S+ 0 0 18 0, 0.0 -1,-0.1 0, 0.0 134,-0.1 0.881 103.4 41.7 -53.5 -42.9 1.7 15.0 14.7 7 6 A L T 3 5S+ 0 0 39 133,-0.5 31,-0.1 30,-0.3 -2,-0.0 0.471 130.2 19.4 -88.6 -0.9 -1.5 13.0 14.8 8 7 A F T X>>S+ 0 0 13 -3,-1.2 5,-1.9 29,-0.1 3,-1.9 0.436 125.4 27.4-128.3 -89.1 -1.9 12.9 18.5 9 8 A E G >45S+ 0 0 30 1,-0.3 3,-1.1 3,-0.2 -5,-0.1 0.862 118.9 58.0 -48.1 -42.8 -0.2 15.3 21.0 10 9 A K G 34 - 0 0 5 -2,-0.3 3,-0.6 1,-0.1 4,-0.4 -0.398 39.7 -96.9 -80.5 167.3 -4.6 7.1 21.2 16 14AA K T 3 S+ 0 0 96 1,-0.2 -1,-0.1 2,-0.1 4,-0.0 0.600 113.5 26.3 -66.1 -12.9 -6.8 4.3 22.6 17 14BA T T >> S+ 0 0 36 2,-0.1 3,-1.1 1,-0.1 4,-0.7 0.402 85.1 99.0-130.6 6.4 -4.5 2.9 25.3 18 14CA E H X> S+ 0 0 3 -3,-0.6 4,-1.9 1,-0.3 3,-0.5 0.800 77.3 67.3 -65.0 -24.8 -2.2 5.6 26.5 19 14DA R H 3> S+ 0 0 125 -4,-0.4 4,-2.7 1,-0.2 -1,-0.3 0.840 92.1 61.4 -61.7 -33.1 -4.4 6.3 29.5 20 14EA E H <> S+ 0 0 52 -3,-1.1 4,-0.7 2,-0.2 -1,-0.2 0.877 105.1 48.6 -60.6 -37.7 -3.4 2.8 30.7 21 14FA L H XX S+ 0 0 0 -4,-0.7 3,-1.4 -3,-0.5 4,-0.6 0.979 113.0 44.0 -66.4 -56.9 0.1 4.1 30.9 22 14GA L H >< S+ 0 0 46 -4,-1.9 3,-1.2 1,-0.3 -2,-0.2 0.863 108.2 60.0 -57.4 -37.7 -0.6 7.3 32.7 23 14HA E H 3< S+ 0 0 130 -4,-2.7 -1,-0.3 1,-0.3 -2,-0.2 0.741 102.2 54.0 -64.2 -21.3 -2.9 5.5 35.1 24 14IA S H << S+ 0 0 22 -3,-1.4 2,-1.9 -4,-0.7 -1,-0.3 0.620 84.1 86.5 -88.7 -13.4 -0.0 3.3 36.2 25 14JA Y << 0 0 26 -3,-1.2 -1,-0.2 -4,-0.6 136,-0.1 -0.442 360.0 360.0 -85.5 65.3 2.3 6.2 37.1 26 14KA I 0 0 112 -2,-1.9 -2,-0.1 -3,-0.1 135,-0.0 -0.247 360.0 360.0 -83.2 360.0 0.9 6.5 40.6 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,-0.5 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 132.8 4.2 -9.0 19.5 29 17 B V B -A 219 0A 10 190,-3.0 190,-1.3 1,-0.2 143,-0.1 -0.875 360.0 -1.1-105.0 130.4 2.2 -11.5 21.4 30 18 B E S S+ 0 0 129 141,-0.5 -1,-0.2 -2,-0.5 187,-0.1 0.831 101.9 126.6 63.4 34.2 -1.3 -10.7 22.7 31 19 B G - 0 0 28 -3,-0.4 2,-0.3 152,-0.1 152,-0.2 -0.153 51.0-126.6-101.8-159.8 -1.1 -7.2 21.4 32 20 B S E -B 182 0B 52 150,-1.8 150,-2.3 -2,-0.1 2,-0.1 -0.941 35.1 -74.5-146.9 165.7 -3.4 -5.2 19.1 33 21 B D E -B 181 0B 99 -2,-0.3 148,-0.2 148,-0.2 2,-0.1 -0.392 50.2-125.0 -64.0 139.4 -3.2 -3.3 15.8 34 22 B A - 0 0 5 146,-2.6 2,-0.2 59,-0.1 -1,-0.1 -0.496 23.6-113.0 -81.7 155.7 -1.6 0.1 16.2 35 23 B E > - 0 0 62 -2,-0.1 3,-2.0 1,-0.1 4,-0.3 -0.543 45.8 -83.4 -84.1 157.4 -3.4 3.2 15.1 36 24 B I T 3 S+ 0 0 88 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.359 117.0 9.7 -60.5 138.1 -2.1 5.2 12.2 37 25 B G T 3 S+ 0 0 12 55,-0.1 -30,-0.3 2,-0.1 -1,-0.3 0.539 90.4 126.1 68.7 7.8 0.7 7.6 13.3 38 26 B M S < S+ 0 0 1 -3,-2.0 -2,-0.1 1,-0.3 -1,-0.1 0.794 83.3 21.4 -66.9 -31.5 0.7 6.0 16.8 39 27 B S > + 0 0 11 -4,-0.3 3,-2.4 102,-0.1 -1,-0.3 -0.535 67.8 167.4-138.2 68.8 4.5 5.3 16.7 40 28 B P T 3 S+ 0 0 2 0, 0.0 103,-1.3 0, 0.0 51,-0.2 0.608 77.8 59.7 -59.5 -14.0 6.1 7.6 14.1 41 29 B W T 3 S+ 0 0 2 101,-0.2 18,-1.9 103,-0.1 2,-0.1 0.530 77.6 117.3 -91.5 -8.1 9.5 6.8 15.5 42 30 B Q E < -J 58 0C 4 -3,-2.4 49,-0.9 16,-0.2 2,-0.4 -0.392 46.3-169.6 -64.6 130.5 9.1 3.1 14.7 43 31 B V E -JK 57 90C 0 14,-2.6 14,-1.2 47,-0.1 2,-0.5 -0.938 15.4-141.5-125.2 147.1 11.6 1.9 12.1 44 32 B M E -JK 56 89C 0 45,-2.4 45,-2.5 -2,-0.4 2,-0.7 -0.921 8.5-146.6-109.4 128.6 11.9 -1.3 10.1 45 33 B L E -JK 55 88C 0 10,-3.0 9,-3.1 -2,-0.5 10,-1.0 -0.862 25.7-168.8 -92.6 116.6 15.3 -2.9 9.5 46 34 B F E -JK 53 87C 0 41,-3.2 41,-2.8 -2,-0.7 2,-0.4 -0.928 17.1-137.8-116.3 128.5 14.9 -4.5 6.1 47 35 B R E > -JK 52 86C 80 5,-2.8 5,-1.1 -2,-0.5 39,-0.2 -0.661 11.6-143.1 -82.5 133.6 17.4 -7.0 4.5 48 36 B K T 5S+ 0 0 36 37,-1.9 3,-0.2 -2,-0.4 -1,-0.1 0.978 78.2 43.8 -59.9 -61.4 18.0 -6.3 0.7 49 36AB S T 5S+ 0 0 96 1,-0.4 -1,-0.2 36,-0.3 2,-0.1 -0.957 120.2 24.1-144.7 123.1 18.3 -9.9 -0.5 50 37 B P T 5S- 0 0 81 0, 0.0 -1,-0.4 0, 0.0 2,-0.3 0.456 104.7-127.5 -70.7 140.4 16.5 -12.0 0.4 51 38 B Q T 5 + 0 0 55 -3,-0.2 230,-0.3 -2,-0.1 2,-0.3 -0.409 54.8 134.3 -59.8 117.8 14.0 -9.2 1.1 52 39 B E E < -J 47 0C 67 -5,-1.1 -5,-2.8 -2,-0.3 2,-0.4 -0.987 60.3 -92.1-164.8 157.0 12.9 -9.8 4.6 53 40 B L E +J 46 0C 31 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.590 37.2 173.3 -74.2 127.1 12.2 -8.2 8.0 54 41 B L E - 0 0 27 -9,-3.1 2,-0.3 1,-0.4 169,-0.2 0.847 54.1 -39.5-100.4 -52.1 15.2 -8.3 10.2 55 42 B b E -J 45 0C 4 -10,-1.0 -10,-3.0 169,-0.1 -1,-0.4 -0.955 53.1 -94.3-163.3 178.2 14.3 -6.2 13.3 56 43 B G E +J 44 0C 2 169,-3.5 12,-0.4 -2,-0.3 2,-0.3 -0.475 39.3 170.5 -96.6 173.0 12.6 -3.1 14.7 57 44 B A E -J 43 0C 0 -14,-1.2 -14,-2.6 -2,-0.2 2,-0.3 -0.928 22.5-121.4-168.7 176.9 14.5 0.1 15.4 58 45 B S E -JL 42 66C 0 8,-2.1 8,-2.5 -2,-0.3 2,-0.6 -0.976 13.5-124.7-138.9 151.9 13.6 3.7 16.4 59 46 B L E + L 0 65C 0 -18,-1.9 86,-2.3 -2,-0.3 6,-0.2 -0.849 29.8 166.4 -97.3 119.7 14.2 7.2 15.0 60 47 B I - 0 0 24 4,-1.9 2,-0.3 -2,-0.6 5,-0.2 0.492 69.3 -3.1-109.2 -8.6 15.9 9.5 17.4 61 48 B S S S- 0 0 31 3,-1.1 -1,-0.2 85,-0.1 75,-0.1 -0.936 85.5 -85.6-164.6 178.8 16.8 12.3 15.0 62 49 B D S S+ 0 0 69 -2,-0.3 74,-2.3 1,-0.2 72,-0.1 0.632 128.8 28.2 -72.4 -11.1 16.6 13.1 11.3 63 50 B R S S+ 0 0 47 72,-0.2 69,-2.7 1,-0.1 2,-0.4 0.532 109.7 73.4-125.0 -13.0 19.9 11.3 10.7 64 51 B W E - M 0 131C 6 67,-0.2 -4,-1.9 65,-0.0 -3,-1.1 -0.883 47.5-170.9-118.5 143.9 20.1 8.6 13.5 65 52 B V E -LM 59 130C 0 65,-2.1 65,-2.2 -2,-0.4 2,-0.4 -0.972 11.8-150.4-127.0 139.1 18.4 5.3 14.2 66 53 B L E +LM 58 129C 0 -8,-2.5 -8,-2.1 -2,-0.4 2,-0.2 -0.907 28.9 145.1-112.5 136.0 18.7 3.2 17.4 67 54 B T E - M 0 128C 0 61,-2.2 61,-2.0 -2,-0.4 2,-0.4 -0.864 50.7 -72.2-152.5-177.0 18.4 -0.6 17.5 68 55 B A > - 0 0 0 -12,-0.4 3,-1.8 -2,-0.2 4,-0.4 -0.725 32.8-136.1 -89.1 136.5 19.8 -3.7 19.2 69 56 B A G >> S+ 0 0 0 -2,-0.4 4,-2.9 1,-0.3 3,-1.6 0.816 102.2 65.9 -59.9 -31.5 23.3 -4.8 18.4 70 57 B H G 34 S+ 0 0 20 1,-0.3 -1,-0.3 2,-0.2 9,-0.0 0.657 89.5 68.3 -67.9 -11.1 22.3 -8.4 18.1 71 58 B b G <4 S+ 0 0 1 -3,-1.8 -1,-0.3 1,-0.1 -2,-0.2 0.770 116.2 24.1 -73.8 -27.2 20.2 -7.4 15.1 72 59 B L T <4 S+ 0 0 0 -3,-1.6 9,-2.3 -4,-0.4 2,-0.4 0.755 129.6 33.8-106.7 -35.8 23.5 -6.7 13.3 73 60 B L E < +P 80 0D 37 -4,-2.9 -1,-0.3 7,-0.2 7,-0.2 -0.978 53.8 136.1-133.6 123.3 26.1 -8.9 15.0 74 60AB Y E > > -P 79 0D 53 5,-2.8 3,-2.0 -2,-0.4 5,-1.9 -0.480 24.8-169.3-163.1 82.4 25.7 -12.3 16.6 75 60BB P G > 5S+ 0 0 48 0, 0.0 3,-2.3 0, 0.0 5,-0.1 0.764 80.4 71.4 -46.0 -36.9 28.5 -14.8 15.8 76 60CB P G 3 5S+ 0 0 65 0, 0.0 44,-0.0 0, 0.0 43,-0.0 0.802 110.9 32.0 -55.2 -29.0 26.7 -17.8 17.2 77 60DB W G < 5S- 0 0 183 -3,-2.0 3,-0.1 2,-0.1 0, 0.0 0.034 117.0-110.5-114.1 23.8 24.3 -17.7 14.3 78 60EB D T < 5 + 0 0 151 -3,-2.3 2,-0.6 1,-0.2 -5,-0.0 0.785 65.4 155.3 51.6 32.5 26.9 -16.4 11.8 79 60FB K E < +P 74 0D 48 -5,-1.9 -5,-2.8 -9,-0.0 -1,-0.2 -0.803 4.1 142.5 -93.2 123.7 25.0 -13.0 11.7 80 60GB N E -P 73 0D 112 -2,-0.6 -7,-0.2 -7,-0.2 2,-0.2 -0.481 24.3-175.0-160.3 78.8 27.3 -10.1 10.8 81 60HB F - 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