==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-SEP-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 06-SEP-13 4MLF . COMPND 2 MOLECULE: THROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR A.D.VOGT,N.POZZI,Z.CHEN,E.DI CERA . 352 4 7 5 2 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16244.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 212 60.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 10 2.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 85 24.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.6 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 . 30 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 36 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 29 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.4 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 0 1 2 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 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 0 0 0 0 PARALLEL BRIDGES PER LADDER . 3 6 0 5 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 . 4 1 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 1EA S 0 0 138 0, 0.0 2,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 3.1 19.2 18.5 -9.0 2 1DA G - 0 0 74 2,-0.1 2,-0.4 153,-0.0 153,-0.0 -0.517 360.0-107.0-115.7-168.8 20.4 18.6 -12.7 3 1CA E + 0 0 194 -2,-0.2 2,-0.3 2,-0.0 0, 0.0 -0.842 62.3 94.7-143.1 107.4 18.4 18.7 -15.9 4 1BA A S S- 0 0 84 -2,-0.4 2,-1.2 2,-0.1 -2,-0.1 -0.782 78.2 -97.2-171.0 149.1 17.7 16.2 -18.7 5 1AA D > + 0 0 79 -2,-0.3 3,-0.8 2,-0.0 147,-0.1 0.143 63.5 159.7 -66.4 22.4 14.6 14.0 -18.8 6 1 A a T 3 + 0 0 27 -2,-1.2 145,-0.2 1,-0.2 146,-0.1 0.163 50.1 17.5 -49.7 154.4 16.0 10.8 -17.2 7 2 A G T 3 S+ 0 0 0 143,-2.9 245,-1.9 244,-0.2 2,-0.6 0.560 85.4 113.7 68.3 11.6 14.2 7.9 -15.5 8 3 A L < - 0 0 27 -3,-0.8 -1,-0.1 142,-0.3 243,-0.1 -0.947 63.4-137.9-112.0 105.8 10.7 8.5 -16.9 9 4 A R > > - 0 0 0 -2,-0.6 5,-2.2 1,-0.1 3,-1.8 -0.448 2.7-140.6 -70.9 129.5 9.9 5.6 -19.2 10 5 A P T 3 5S+ 0 0 18 0, 0.0 -1,-0.1 0, 0.0 136,-0.1 0.836 102.6 43.3 -57.8 -34.8 8.1 6.5 -22.5 11 6 A L T 3 5S+ 0 0 27 135,-0.5 -2,-0.1 32,-0.3 33,-0.1 0.289 129.0 21.6 -93.7 6.5 5.8 3.5 -22.3 12 7 A F T X >S+ 0 0 12 -3,-1.8 5,-3.5 31,-0.1 3,-0.9 0.440 127.6 26.3-134.9 -76.7 5.0 3.8 -18.6 13 8 A E G > 5S+ 0 0 20 -4,-0.3 3,-1.6 1,-0.2 -2,-0.0 0.928 122.4 53.4 -64.4 -41.7 5.4 7.0 -16.7 14 9 A K G 3 > S+ 0 0 38 2,-0.1 3,-1.2 1,-0.1 4,-0.8 0.464 87.0 101.4-125.8 1.5 5.7 -5.1 -10.2 22 14CA E H >> S+ 0 0 6 -3,-0.3 4,-2.2 1,-0.3 3,-0.6 0.837 75.8 67.6 -59.7 -31.7 6.5 -1.5 -9.4 23 14DA R H 3> S+ 0 0 140 -4,-0.4 4,-3.4 1,-0.2 -1,-0.3 0.884 93.5 59.7 -49.0 -44.0 3.9 -1.5 -6.6 24 14EA E H <> S+ 0 0 51 -3,-1.2 4,-1.1 1,-0.2 -1,-0.2 0.885 107.2 45.7 -54.6 -42.7 6.0 -4.0 -4.7 25 14FA L H < S+ 0 0 45 -4,-2.2 3,-1.6 1,-0.2 4,-0.4 0.941 110.2 53.4 -57.2 -47.8 6.7 1.5 -3.6 27 14HA E H >X S+ 0 0 82 -4,-3.4 3,-1.7 1,-0.3 4,-1.3 0.802 97.2 66.5 -56.8 -33.4 5.0 -0.5 -0.9 28 14IA S H 3< S+ 0 0 16 -4,-1.1 -1,-0.3 -3,-0.3 -2,-0.2 0.764 92.5 61.2 -64.9 -26.0 8.4 -1.4 0.5 29 14JA Y T << S+ 0 0 28 -3,-1.6 -1,-0.3 -4,-0.7 -2,-0.2 0.688 115.4 33.1 -69.4 -17.9 8.9 2.2 1.5 30 14KA I T <4 S- 0 0 133 -3,-1.7 2,-0.3 -4,-0.4 -2,-0.2 0.555 100.9-139.6-118.2 -6.0 5.9 2.0 3.7 31 14LA D < 0 0 125 -4,-1.3 -1,-0.3 1,-0.1 -2,-0.1 -0.673 360.0 360.0 89.4-139.3 5.9 -1.6 5.1 32 14MA G 0 0 119 -2,-0.3 -1,-0.1 -4,-0.1 -2,-0.1 0.938 360.0 360.0 67.5 360.0 2.8 -3.8 5.5 33 !* 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 34 16 B I 0 0 1 0, 0.0 2,-0.5 0, 0.0 3,-0.5 0.000 360.0 360.0 360.0 122.1 18.3 -13.4 -13.0 35 17 B V B -A 232 0A 8 197,-3.3 197,-1.7 1,-0.2 143,-0.1 -0.834 360.0 -1.3 -97.2 127.5 17.2 -16.1 -10.6 36 18 B E S S+ 0 0 129 -2,-0.5 -1,-0.2 141,-0.5 194,-0.2 0.758 101.3 123.1 65.9 32.7 13.5 -16.2 -9.7 37 19 B G - 0 0 27 -3,-0.5 2,-0.3 159,-0.1 159,-0.2 -0.169 53.0-123.2 -99.5-162.1 12.5 -13.2 -11.7 38 20 B S E -B 195 0B 59 157,-2.0 157,-2.4 -2,-0.1 2,-0.2 -0.921 36.8 -74.6-141.0 165.5 10.0 -12.8 -14.5 39 21 B D E -B 194 0B 102 -2,-0.3 155,-0.2 155,-0.2 2,-0.1 -0.438 52.4-121.5 -59.2 127.9 9.9 -11.6 -18.1 40 22 B A - 0 0 5 153,-3.2 -1,-0.1 -2,-0.2 2,-0.1 -0.466 24.4-115.3 -63.0 142.6 10.2 -7.8 -18.3 41 23 B E > - 0 0 53 -2,-0.1 3,-1.7 1,-0.1 4,-0.3 -0.396 48.2 -81.3 -65.1 156.5 7.4 -6.0 -20.1 42 24 B I T 3 S+ 0 0 98 1,-0.3 -1,-0.1 2,-0.1 57,-0.1 -0.457 117.7 9.0 -63.1 132.8 8.4 -4.2 -23.3 43 25 B G T 3 S+ 0 0 10 -2,-0.2 -32,-0.3 104,-0.1 -1,-0.3 0.601 91.5 127.5 70.5 13.7 10.0 -0.8 -22.5 44 26 B M S < S+ 0 0 6 -3,-1.7 -2,-0.1 1,-0.3 -35,-0.1 0.798 84.6 17.7 -74.6 -30.4 10.1 -1.7 -18.8 45 27 B S S > S+ 0 0 11 -4,-0.3 3,-2.2 102,-0.1 -1,-0.3 -0.584 72.3 167.7-139.3 71.9 13.8 -0.9 -18.4 46 28 B P T 3 S+ 0 0 4 0, 0.0 103,-1.5 0, 0.0 51,-0.2 0.511 74.3 62.3 -79.9 -0.2 14.7 1.2 -21.5 47 29 B W T 3 S+ 0 0 2 101,-0.2 18,-2.0 103,-0.1 2,-0.3 0.381 76.0 119.5 -91.8 -3.2 18.1 2.1 -20.0 48 30 B Q E < -J 64 0C 3 -3,-2.2 49,-0.9 16,-0.2 50,-0.4 -0.533 46.4-166.5 -70.7 127.3 19.2 -1.5 -20.0 49 31 B V E -JK 63 96C 0 14,-2.6 14,-1.1 -2,-0.3 2,-0.6 -0.906 13.2-144.7-117.0 142.5 22.3 -2.1 -22.1 50 32 B M E -JK 62 95C 0 45,-3.1 45,-2.6 -2,-0.4 2,-0.6 -0.919 8.6-147.1-105.3 122.7 23.8 -5.3 -23.4 51 33 B L E -JK 61 94C 0 10,-2.9 9,-3.1 -2,-0.6 10,-0.9 -0.821 25.7-167.0 -82.1 121.1 27.6 -5.6 -23.7 52 34 B F E -JK 59 93C 0 41,-3.0 41,-2.9 -2,-0.6 2,-0.3 -0.940 16.4-135.4-124.0 127.3 28.2 -7.8 -26.7 53 35 B R E > -JK 58 92C 66 5,-2.5 5,-0.7 -2,-0.5 39,-0.2 -0.655 11.0-144.8 -79.4 134.9 31.4 -9.5 -27.7 54 36 B K T 5S+ 0 0 18 37,-2.3 -1,-0.1 -2,-0.3 38,-0.1 0.984 78.5 37.2 -65.0 -66.5 32.2 -9.3 -31.4 55 36AB S T 5S+ 0 0 111 1,-0.2 -1,-0.2 36,-0.2 2,-0.1 -0.972 123.8 26.3-136.4 122.0 34.0 -12.8 -32.1 56 37 B P T 5S- 0 0 72 0, 0.0 2,-0.8 0, 0.0 -1,-0.2 0.631 102.2-124.7 -67.8 159.0 32.9 -15.1 -30.6 57 38 B Q T 5 + 0 0 37 -2,-0.1 2,-0.3 287,-0.1 289,-0.2 -0.653 51.0 150.5 -77.5 107.0 29.4 -13.6 -30.3 58 39 B E E < -J 53 0C 17 -2,-0.8 -5,-2.5 -5,-0.7 2,-0.5 -0.969 54.7-110.7-134.7 150.1 28.6 -13.7 -26.6 59 40 B L E +J 52 0C 15 -2,-0.3 -7,-0.2 284,-0.2 283,-0.1 -0.693 38.3 178.5 -61.9 125.5 26.6 -11.9 -24.0 60 41 B L E - 0 0 22 -9,-3.1 2,-0.3 -2,-0.5 -1,-0.2 0.851 49.9 -43.8 -92.6 -53.2 29.4 -10.3 -21.9 61 42 B b E -J 51 0C 7 -10,-0.9 -10,-2.9 176,-0.1 -1,-0.4 -0.947 52.7 -95.7-166.3 164.2 27.6 -8.3 -19.3 62 43 B G E +J 50 0C 2 176,-2.6 12,-0.4 -2,-0.3 2,-0.3 -0.447 40.8 166.7 -87.0 173.6 24.7 -5.9 -18.6 63 44 B A E -J 49 0C 0 -14,-1.1 -14,-2.6 -2,-0.2 2,-0.3 -0.905 23.3-121.8-172.0 178.4 25.2 -2.1 -18.4 64 45 B S E -JL 48 72C 0 8,-2.2 8,-2.4 -2,-0.3 2,-0.5 -0.995 14.7-118.7-147.0 152.7 23.0 1.0 -18.4 65 46 B L E + L 0 71C 0 -18,-2.0 86,-2.4 -2,-0.3 6,-0.2 -0.773 31.4 165.1 -93.6 121.8 22.4 4.2 -20.4 66 47 B I S S- 0 0 28 4,-2.1 2,-0.3 -2,-0.5 5,-0.2 0.464 71.0 -8.2-113.5 -9.2 23.0 7.4 -18.4 67 48 B S S S- 0 0 29 3,-1.1 -1,-0.3 85,-0.1 3,-0.2 -0.942 86.5 -80.6-165.9-176.7 23.1 9.8 -21.4 68 49 B D S S+ 0 0 64 -2,-0.3 74,-2.3 1,-0.2 3,-0.1 0.621 128.4 24.3 -73.5 -5.5 23.2 9.7 -25.2 69 50 B R S S+ 0 0 53 72,-0.2 69,-2.6 1,-0.1 2,-0.4 0.372 109.7 78.4-134.3 -5.0 27.0 8.9 -25.2 70 51 B W E - M 0 137C 0 67,-0.2 -4,-2.1 -3,-0.2 -3,-1.1 -0.945 47.5-176.6-123.9 133.7 27.7 7.3 -21.9 71 52 B V E -LM 65 136C 0 65,-2.4 65,-2.5 -2,-0.4 2,-0.4 -0.985 14.4-148.2-128.3 134.4 27.1 3.8 -20.6 72 53 B L E +LM 64 135C 0 -8,-2.4 -8,-2.2 -2,-0.4 2,-0.2 -0.850 29.7 145.5-107.8 138.7 27.8 2.6 -17.0 73 54 B T E - M 0 134C 0 61,-2.3 61,-2.0 -2,-0.4 2,-0.2 -0.863 50.2 -73.9-153.6-178.1 28.9 -1.0 -16.1 74 55 B A > - 0 0 0 -12,-0.4 3,-0.9 -2,-0.2 4,-0.5 -0.641 35.0-130.6 -85.6 150.1 31.1 -3.0 -13.8 75 56 B A G >> S+ 0 0 0 -2,-0.2 4,-3.2 1,-0.2 3,-1.7 0.852 104.3 63.9 -67.8 -34.8 34.9 -2.9 -14.3 76 57 B H G 34 S+ 0 0 9 1,-0.3 -1,-0.2 2,-0.2 162,-0.0 0.638 92.0 67.8 -69.6 -10.1 35.3 -6.7 -14.1 77 58 B b G <4 S+ 0 0 1 -3,-0.9 -1,-0.3 1,-0.1 -2,-0.2 0.844 117.2 21.8 -69.5 -32.4 33.2 -6.7 -17.2 78 59 B L T <4 S+ 0 0 1 -3,-1.7 9,-2.1 -4,-0.5 2,-0.4 0.748 131.7 35.3-106.8 -31.8 36.0 -5.1 -19.1 79 60 B L E < +P 86 0D 33 -4,-3.2 -1,-0.3 7,-0.2 7,-0.2 -0.924 57.1 136.8-134.8 106.4 39.1 -5.8 -17.0 80 60AB Y E > > -P 85 0D 0 5,-2.6 5,-1.8 -2,-0.4 3,-1.5 -0.635 23.3-174.5-147.9 85.8 39.6 -9.1 -15.1 81 60BB P G > 5S+ 0 0 43 0, 0.0 3,-2.6 0, 0.0 -1,-0.1 0.779 77.7 67.4 -50.6 -38.4 43.2 -10.4 -15.5 82 60CB P G 3 5S+ 0 0 26 0, 0.0 44,-0.0 0, 0.0 -2,-0.0 0.785 110.8 37.8 -63.2 -22.3 42.8 -13.8 -13.7 83 60DB W G < 5S- 0 0 42 -3,-1.5 256,-0.1 2,-0.1 -3,-0.0 0.219 122.0-109.9-102.3 9.1 40.5 -14.8 -16.6 84 60EB D T < 5 + 0 0 156 -3,-2.6 2,-0.6 1,-0.2 -5,-0.0 0.898 66.4 154.3 62.3 43.0 42.8 -13.0 -19.1 85 60FB K E < +P 80 0D 35 -5,-1.8 -5,-2.6 2,-0.0 -1,-0.2 -0.918 8.4 136.8-109.4 114.8 40.1 -10.3 -19.7 86 60GB N E -P 79 0D 124 -2,-0.6 -7,-0.2 -7,-0.2 2,-0.1 -0.526 33.4-167.2-154.8 76.4 41.4 -6.9 -20.9 87 60HB F - 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