==== 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 22-JAN-01 1GHX . COMPND 2 MOLECULE: THROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR B.A.KATZ,K.ELROD,C.LUONG,M.RICE,R.L.MACKMAN,P.A.SPRENGELER,J . 297 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13297.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 187 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 . 76 25.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 1.3 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 . 23 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 35 11.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 32 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 2.0 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 0 3 0 0 0 0 0 0 1 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 2 4 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 1HL T >> 0 0 153 0, 0.0 4,-1.1 0, 0.0 3,-0.8 0.000 360.0 360.0 360.0-137.9 21.0 17.8 20.9 2 1GL F T 34 + 0 0 27 1,-0.2 3,-0.3 2,-0.2 154,-0.0 -0.030 360.0 94.0 -59.7 177.9 20.1 14.6 22.8 3 1FL G T 34 S- 0 0 20 1,-0.3 -1,-0.2 154,-0.2 153,-0.0 -0.385 128.5 -2.4 127.8 -44.1 19.0 15.0 26.4 4 1EL S T <4 S- 0 0 49 -3,-0.8 153,-2.8 1,-0.1 -1,-0.3 0.329 113.3-124.5-135.8 -66.0 15.6 15.1 24.9 5 1DL G S < S+ 0 0 5 -4,-1.1 -1,-0.1 -3,-0.3 151,-0.1 -0.767 73.1 4.7 156.6-110.5 16.5 14.8 21.2 6 1CL E S S- 0 0 64 -2,-0.3 2,-2.3 64,-0.1 -4,-0.1 0.127 93.9-110.1 -98.0 19.7 15.7 17.0 18.1 7 1BL A S S+ 0 0 79 -6,-0.3 2,-1.0 1,-0.0 -1,-0.1 -0.414 116.6 63.0 83.6 -56.7 13.9 19.5 20.5 8 1AL D S S+ 0 0 46 -2,-2.3 2,-0.3 2,-0.1 -2,-0.1 -0.833 76.8 125.1 -99.1 95.9 10.8 18.3 18.8 9 1 L a + 0 0 0 -2,-1.0 146,-0.2 -4,-0.1 -4,-0.1 -0.917 57.2 29.3-143.9 162.1 10.7 14.7 19.8 10 2 L G S S+ 0 0 0 144,-1.5 240,-0.8 -2,-0.3 2,-0.5 0.314 87.6 104.7 68.7 -8.4 8.1 12.7 21.5 11 3 L L - 0 0 24 143,-0.2 -1,-0.1 238,-0.2 238,-0.1 -0.930 61.4-145.6-108.0 128.3 5.0 14.6 20.2 12 4 L R > > - 0 0 0 -2,-0.5 5,-1.8 1,-0.1 3,-1.5 -0.816 10.2-137.6 -94.6 129.2 3.1 12.8 17.5 13 5 L P T 3 5S+ 0 0 18 0, 0.0 -1,-0.1 0, 0.0 137,-0.1 0.834 103.7 45.1 -49.9 -40.6 1.5 15.0 14.7 14 6 L L T 3 5S+ 0 0 34 136,-0.4 34,-0.1 33,-0.3 32,-0.0 0.501 128.2 19.1 -85.8 -4.8 -1.8 12.9 14.8 15 7 L F T X>>S+ 0 0 15 -3,-1.5 3,-2.3 32,-0.1 5,-1.8 0.370 127.6 25.2-126.9 -97.7 -2.1 12.7 18.6 16 8 L E G >45S+ 0 0 27 1,-0.3 3,-1.3 3,-0.2 -5,-0.1 0.827 120.6 54.9 -37.7 -53.1 -0.4 15.2 21.0 17 9 L K G 34 - 0 0 4 -2,-0.3 3,-0.5 1,-0.1 4,-0.5 -0.464 38.6 -99.9 -83.5 168.5 -4.6 6.9 21.2 23 14AL K T 3 S+ 0 0 152 1,-0.2 -1,-0.1 -2,-0.1 4,-0.1 0.612 113.2 33.0 -68.1 -12.6 -6.8 4.2 22.8 24 14BL T T >> S+ 0 0 23 2,-0.1 3,-1.2 1,-0.1 4,-1.0 0.488 85.7 92.9-121.1 -1.4 -4.3 2.8 25.2 25 14CL E H X> S+ 0 0 1 -3,-0.5 4,-2.2 1,-0.3 3,-0.7 0.881 81.9 63.6 -61.4 -32.1 -2.1 5.6 26.4 26 14DL R H 3> S+ 0 0 103 -4,-0.5 4,-2.2 1,-0.2 -1,-0.3 0.877 94.7 61.9 -56.3 -34.2 -4.4 6.2 29.4 27 14EL E H <> S+ 0 0 43 -3,-1.2 4,-1.1 2,-0.2 -1,-0.2 0.908 107.7 44.2 -57.4 -41.4 -3.4 2.6 30.5 28 14FL L H XX S+ 0 0 0 -4,-1.0 3,-1.1 -3,-0.7 4,-0.8 0.984 111.5 49.3 -68.5 -59.1 0.1 3.9 30.8 29 14GL L H 3<>S+ 0 0 4 -4,-2.2 5,-0.6 1,-0.3 3,-0.5 0.793 109.1 55.6 -53.2 -30.0 -0.6 7.2 32.5 30 14HL E H >X5S+ 0 0 124 -4,-2.2 3,-1.1 -5,-0.3 4,-0.6 0.845 98.5 59.8 -75.6 -30.7 -2.8 5.4 35.0 31 14IL S H <<5S+ 0 0 18 -4,-1.1 -1,-0.2 -3,-1.1 -2,-0.2 0.678 92.3 67.8 -71.2 -11.7 0.1 3.0 36.0 32 14JL Y T 3<5S- 0 0 17 -4,-0.8 -1,-0.3 -3,-0.5 -2,-0.1 0.075 127.4 -99.8 -91.6 26.0 2.1 6.0 37.1 33 14KL I T <45S- 0 0 145 -3,-1.1 -2,-0.2 2,-0.1 -3,-0.1 0.877 90.4 -21.8 56.3 46.8 -0.5 6.3 39.9 34 14LL D << - 0 0 112 -5,-0.6 2,-0.7 -4,-0.6 -4,-0.2 0.783 58.1-152.8 88.8 103.4 -2.5 9.1 38.2 35 14ML G 0 0 15 -6,-0.3 -1,-0.1 -9,-0.1 -5,-0.1 -0.352 360.0 360.0 -98.4 53.4 -0.9 11.2 35.6 36 15 L R 0 0 177 -2,-0.7 210,-0.0 -7,-0.1 0, 0.0 -0.927 360.0 360.0 144.1 360.0 -3.2 14.2 36.2 37 !* 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 38 16 H I 0 0 0 0, 0.0 2,-0.4 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 135.8 4.3 -9.1 19.7 39 17 H V B +A 230 0A 11 191,-2.4 191,-1.1 1,-0.2 143,-0.1 -0.927 360.0 2.6-111.4 134.3 2.1 -11.7 21.4 40 18 H E S S+ 0 0 136 -2,-0.4 -1,-0.2 141,-0.4 2,-0.2 0.806 100.4 126.4 57.4 41.0 -1.3 -10.7 22.7 41 19 H G - 0 0 24 -3,-0.3 153,-0.2 153,-0.1 2,-0.2 -0.507 54.0-123.1-111.7-178.9 -0.9 -7.1 21.4 42 20 H S E -B 193 0B 58 151,-2.5 151,-2.3 -2,-0.2 2,-0.2 -0.730 35.7 -81.4-122.0 174.0 -3.4 -5.2 19.2 43 21 H D E -B 192 0B 98 -2,-0.2 149,-0.3 149,-0.2 148,-0.1 -0.562 50.4-119.8 -76.1 142.7 -2.9 -3.5 15.8 44 22 H A - 0 0 6 147,-3.1 2,-0.2 -2,-0.2 -1,-0.1 -0.260 25.2-114.3 -74.6 168.7 -1.4 -0.0 16.2 45 23 H E > - 0 0 62 1,-0.1 3,-1.6 147,-0.0 4,-0.3 -0.582 45.2 -80.7 -97.8 166.6 -3.3 3.0 15.0 46 24 H I T 3 S+ 0 0 89 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.522 118.6 8.5 -71.3 129.1 -2.0 5.1 12.1 47 25 H G T 3 S+ 0 0 11 -2,-0.3 -33,-0.3 55,-0.1 -1,-0.3 0.677 90.3 124.4 75.0 21.4 0.7 7.5 13.4 48 26 H M S < S+ 0 0 5 -3,-1.6 -2,-0.1 1,-0.2 3,-0.1 0.876 85.3 20.4 -75.2 -43.6 0.8 5.8 16.9 49 27 H S > + 0 0 10 -4,-0.3 3,-2.2 1,-0.1 -1,-0.2 -0.630 70.0 167.9-125.1 68.7 4.6 5.1 16.8 50 28 H P T 3 S+ 0 0 2 0, 0.0 103,-1.3 0, 0.0 51,-0.2 0.619 77.4 57.5 -62.1 -12.0 6.0 7.5 14.1 51 29 H W T 3 S+ 0 0 2 101,-0.2 18,-1.6 103,-0.1 2,-0.2 0.494 77.1 118.3 -95.8 -5.5 9.6 6.6 15.3 52 30 H Q E < -J 68 0C 4 -3,-2.2 49,-0.8 16,-0.2 50,-0.3 -0.462 46.1-170.5 -64.7 131.3 9.2 2.9 14.6 53 31 H V E -JK 67 100C 0 14,-2.3 14,-1.0 -2,-0.2 2,-0.4 -0.809 15.9-141.4-120.5 161.6 11.7 1.8 12.0 54 32 H M E -JK 66 99C 0 45,-1.8 45,-2.5 -2,-0.3 2,-0.6 -0.994 7.8-148.0-123.6 129.2 12.0 -1.5 10.0 55 33 H L E -JK 65 98C 0 10,-2.7 9,-3.0 -2,-0.4 10,-0.8 -0.897 25.9-175.2 -98.7 125.1 15.4 -3.0 9.3 56 34 H F E -JK 63 97C 0 41,-2.8 41,-2.5 -2,-0.6 2,-0.3 -0.901 18.7-133.9-120.7 148.8 15.0 -4.8 6.0 57 35 H R E > -JK 62 96C 71 5,-2.3 5,-0.8 -2,-0.4 39,-0.2 -0.783 7.7-140.8-102.9 148.9 17.6 -6.9 4.2 58 36 H K T 5S+ 0 0 32 37,-1.7 -1,-0.1 -2,-0.3 38,-0.1 0.937 83.2 49.6 -77.4 -50.2 18.2 -6.5 0.5 59 36AH S T 5S+ 0 0 87 36,-0.3 -1,-0.3 1,-0.2 2,-0.2 -0.964 123.7 18.1-139.2 124.0 18.7 -10.1 -0.5 60 37 H P T 5S- 0 0 79 0, 0.0 2,-0.8 0, 0.0 -1,-0.2 0.763 102.2-128.6 -52.0 165.2 16.7 -12.0 0.5 61 38 H Q T 5 + 0 0 61 -2,-0.2 2,-0.3 230,-0.1 230,-0.3 -0.810 54.0 138.4 -90.8 113.8 14.2 -9.2 1.1 62 39 H E E < -J 57 0C 67 -2,-0.8 -5,-2.3 -5,-0.8 2,-0.4 -0.991 60.0 -94.4-156.3 161.3 13.1 -9.8 4.7 63 40 H L E +J 56 0C 35 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.636 39.0 173.1 -78.4 125.4 12.3 -8.1 8.0 64 41 H L E - 0 0 23 -9,-3.0 2,-0.3 -2,-0.4 170,-0.2 0.865 54.1 -36.6 -99.4 -60.0 15.3 -8.3 10.1 65 42 H b E -J 55 0C 4 -10,-0.8 -10,-2.7 170,-0.1 -1,-0.4 -0.888 54.5-100.0-154.8-178.3 14.5 -6.2 13.3 66 43 H G E +J 54 0C 2 170,-2.8 12,-0.4 -2,-0.3 2,-0.3 -0.509 39.3 171.8-103.0 173.1 12.7 -3.2 14.6 67 44 H A E -J 53 0C 0 -14,-1.0 -14,-2.3 -2,-0.2 2,-0.3 -0.922 23.5-118.8-168.6 177.8 14.6 0.1 15.4 68 45 H S E -JL 52 76C 0 8,-2.2 8,-2.4 -2,-0.3 2,-0.6 -0.978 14.3-124.9-138.0 152.7 13.7 3.7 16.3 69 46 H L E + L 0 75C 0 -18,-1.6 86,-2.4 -2,-0.3 6,-0.2 -0.850 34.0 164.2 -94.6 118.9 14.2 7.1 14.8 70 47 H I + 0 0 0 4,-2.2 2,-0.3 -2,-0.6 5,-0.2 0.574 68.7 5.3-111.8 -21.9 15.9 9.3 17.3 71 48 H S S S- 0 0 7 3,-1.4 -1,-0.2 -66,-0.1 84,-0.1 -0.832 88.0 -93.7-144.9-174.2 17.2 12.2 15.1 72 49 H D S S+ 0 0 36 -2,-0.3 74,-2.1 1,-0.2 3,-0.0 0.645 127.7 28.6 -83.6 -8.0 16.6 12.9 11.4 73 50 H R S S+ 0 0 116 72,-0.2 69,-2.7 1,-0.1 2,-0.4 0.386 109.7 76.0-126.3 -1.7 19.9 11.1 10.6 74 51 H W E - M 0 141C 10 67,-0.2 -4,-2.2 65,-0.0 -3,-1.4 -0.948 48.8-173.8-121.8 135.7 20.2 8.5 13.4 75 52 H V E -LM 69 140C 0 65,-2.5 65,-2.4 -2,-0.4 2,-0.4 -0.948 12.7-151.3-120.9 142.6 18.4 5.2 14.0 76 53 H L E +LM 68 139C 0 -8,-2.4 -8,-2.2 -2,-0.4 2,-0.3 -0.910 28.2 147.5-114.6 139.3 18.9 3.1 17.2 77 54 H T E - M 0 138C 0 61,-2.0 61,-1.6 -2,-0.4 2,-0.5 -0.838 50.5 -74.2-152.2-170.6 18.5 -0.7 17.3 78 55 H A > - 0 0 0 -12,-0.4 3,-2.1 -2,-0.3 4,-0.4 -0.836 32.2-134.8-102.6 131.0 19.9 -3.8 19.1 79 56 H A G >> S+ 0 0 0 -2,-0.5 4,-2.6 1,-0.3 3,-1.2 0.771 100.3 67.7 -54.1 -29.8 23.4 -4.9 18.2 80 57 H H G 34 S+ 0 0 30 1,-0.3 -1,-0.3 2,-0.2 156,-0.0 0.524 89.9 65.3 -74.1 -0.1 22.4 -8.5 18.0 81 58 H b G <4 S+ 0 0 0 -3,-2.1 -1,-0.3 1,-0.1 -2,-0.2 0.705 116.1 27.1 -87.5 -24.6 20.4 -7.7 14.9 82 59 H L T <4 S+ 0 0 1 -3,-1.2 9,-2.9 -4,-0.4 2,-0.4 0.773 128.5 30.2-105.2 -37.2 23.6 -6.8 13.1 83 60 H L E < +P 90 0D 41 -4,-2.6 -1,-0.3 7,-0.2 7,-0.2 -0.977 54.7 139.4-133.0 120.4 26.3 -8.9 14.7 84 60AH Y E > > -P 89 0D 51 5,-2.8 3,-1.9 -2,-0.4 5,-1.7 -0.534 24.0-171.0-159.7 80.1 26.0 -12.3 16.3 85 60BH P G > 5S+ 0 0 49 0, 0.0 3,-2.3 0, 0.0 -1,-0.1 0.747 76.8 73.5 -50.3 -35.8 28.9 -14.5 15.4 86 60CH P G 3 5S+ 0 0 62 0, 0.0 44,-0.0 0, 0.0 43,-0.0 0.844 112.2 30.3 -47.7 -36.3 27.5 -17.8 16.9 87 60DH W G < 5S- 0 0 181 -3,-1.9 -3,-0.0 2,-0.1 0, 0.0 0.046 119.0-108.1-112.2 23.3 25.1 -17.8 13.9 88 60EH D T < 5 + 0 0 148 -3,-2.3 2,-0.6 1,-0.2 -5,-0.0 0.847 64.2 155.9 55.4 38.7 27.5 -16.1 11.5 89 60FH K E < +P 84 0D 49 -5,-1.7 -5,-2.8 2,-0.0 -1,-0.2 -0.862 3.7 143.0 -98.1 125.8 25.5 -12.8 11.4 90 60GH N E -P 83 0D 111 -2,-0.6 -7,-0.2 -7,-0.2 2,-0.2 -0.599 24.0-176.1-159.0 85.5 27.6 -9.8 10.5 91 60HH F - 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