==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-NOV-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 22-JAN-01 1GHV . 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) . 13408.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 181 60.9 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 . 75 25.3 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 . 1 0.3 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 . 21 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 36 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 27 9.1 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 1 1 1 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 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 1HL T 0 0 48 0, 0.0 284,-0.1 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 -60.1 22.0 14.8 18.2 2 1GL F - 0 0 159 3,-0.3 3,-0.3 1,-0.2 281,-0.0 -0.079 360.0 -50.2 -75.2-169.4 23.5 16.2 21.4 3 1FL G S S+ 0 0 25 1,-0.2 2,-2.5 279,-0.0 -1,-0.2 -0.043 126.4 29.9 -58.4 171.5 21.9 14.6 24.5 4 1EL S S S- 0 0 73 154,-0.3 153,-2.2 -3,-0.1 2,-0.3 -0.330 106.3-114.2 71.2 -56.5 18.1 14.5 24.9 5 1DL G - 0 0 14 -2,-2.5 -3,-0.3 -3,-0.3 151,-0.1 -0.775 61.3 -15.7 145.7-107.8 17.5 14.3 21.1 6 1CL E S S- 0 0 62 -2,-0.3 -1,-0.1 -5,-0.1 -4,-0.1 0.797 72.9-114.5-112.2 -48.5 15.8 16.7 18.6 7 1BL A S S+ 0 0 80 -3,-0.1 149,-0.0 0, 0.0 -3,-0.0 -0.424 110.5 46.1 138.0 -53.0 13.7 19.5 20.4 8 1AL D S > S+ 0 0 67 147,-0.0 3,-1.0 2,-0.0 148,-0.1 0.111 86.6 143.9-103.0 20.2 10.2 18.6 19.3 9 1 L a T 3 + 0 0 10 1,-0.2 146,-0.2 146,-0.1 147,-0.1 -0.050 57.1 21.3 -58.0 158.2 10.8 14.9 20.1 10 2 L G T 3 S+ 0 0 0 144,-1.8 240,-0.8 239,-0.2 2,-0.8 0.499 87.6 113.5 62.3 6.3 8.0 12.7 21.5 11 3 L L < - 0 0 32 -3,-1.0 -1,-0.1 143,-0.3 238,-0.1 -0.912 61.9-142.9-108.2 106.2 5.1 14.8 20.4 12 4 L R > > - 0 0 0 -2,-0.8 5,-1.8 1,-0.1 3,-1.7 -0.556 5.4-138.0 -74.3 127.5 3.2 12.8 17.8 13 5 L P T 3 5S+ 0 0 16 0, 0.0 -1,-0.1 0, 0.0 137,-0.1 0.850 102.5 41.9 -43.3 -49.6 1.7 14.8 14.8 14 6 L L T 3 5S+ 0 0 37 136,-0.5 34,-0.1 33,-0.3 -2,-0.1 0.441 129.9 20.2 -86.2 1.3 -1.6 12.9 14.8 15 7 L F T X>>S+ 0 0 14 -3,-1.7 5,-2.4 32,-0.1 3,-1.7 0.390 125.3 28.3-131.4 -89.6 -2.1 12.8 18.5 16 8 L E G >45S+ 0 0 28 1,-0.3 3,-1.9 3,-0.2 -5,-0.1 0.872 119.9 54.7 -43.6 -52.7 -0.4 15.2 21.0 17 9 L K G 34 - 0 0 3 -2,-0.4 3,-0.8 1,-0.1 4,-0.4 -0.342 40.0 -96.9 -78.4 169.7 -4.6 7.0 21.2 23 14AL K T 3 S+ 0 0 126 1,-0.2 -1,-0.1 2,-0.1 4,-0.0 0.633 112.3 29.2 -69.8 -13.6 -6.8 4.2 22.7 24 14BL T T >> S+ 0 0 24 2,-0.1 4,-0.8 1,-0.1 3,-0.5 0.247 84.7 97.2-127.6 16.3 -4.5 2.8 25.4 25 14CL E H X> S+ 0 0 4 -3,-0.8 4,-2.0 1,-0.2 3,-1.1 0.920 78.8 65.7 -71.1 -34.9 -2.2 5.6 26.6 26 14DL R H 3> S+ 0 0 133 -4,-0.4 4,-2.5 1,-0.3 -1,-0.2 0.846 94.7 60.9 -49.0 -36.0 -4.5 6.2 29.5 27 14EL E H <> S+ 0 0 42 -3,-0.5 4,-0.8 2,-0.2 -1,-0.3 0.890 105.8 45.8 -59.4 -42.4 -3.5 2.7 30.7 28 14FL L H X< S+ 0 0 0 -3,-1.1 3,-1.2 -4,-0.8 144,-0.4 0.961 113.9 46.6 -64.5 -55.9 0.1 3.9 31.0 29 14GL L H ><>S+ 0 0 24 -4,-2.0 3,-1.3 1,-0.3 5,-0.7 0.863 108.5 57.0 -56.9 -38.0 -0.6 7.2 32.7 30 14HL E H 3<5S+ 0 0 103 -4,-2.5 4,-0.3 -5,-0.3 -1,-0.3 0.813 102.4 56.6 -68.1 -24.1 -2.9 5.3 35.1 31 14IL S T <<5S+ 0 0 21 -3,-1.2 2,-0.8 -4,-0.8 -1,-0.3 0.500 87.7 74.0 -87.0 1.7 0.0 3.1 36.1 32 14JL Y T < 5S- 0 0 7 -3,-1.3 -1,-0.2 -4,-0.4 139,-0.1 -0.488 136.1 -81.5-106.4 61.2 2.3 6.0 37.1 33 14KL I T 5S- 0 0 150 -2,-0.8 -2,-0.2 -3,-0.2 -3,-0.1 0.755 94.5 -54.6 42.6 30.1 0.1 6.3 40.2 34 14LL D < - 0 0 90 -5,-0.7 2,-0.7 -4,-0.3 -4,-0.2 0.650 58.8-125.9 76.1 130.4 -2.1 8.2 37.8 35 14ML G 0 0 18 -6,-0.3 -1,-0.1 -9,-0.2 -5,-0.1 -0.655 360.0 360.0-110.9 81.5 -0.8 11.2 35.8 36 15 L R 0 0 261 -2,-0.7 210,-0.0 -7,-0.1 0, 0.0 -0.900 360.0 360.0 159.4 360.0 -3.0 14.4 36.3 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,-0.5 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 130.2 4.0 -9.1 19.7 39 17 H V B +A 230 0A 11 191,-2.4 191,-1.4 1,-0.2 143,-0.1 -0.922 360.0 3.6-107.1 127.6 2.0 -11.8 21.5 40 18 H E S S+ 0 0 126 -2,-0.5 2,-0.2 141,-0.4 -1,-0.2 0.829 100.6 124.5 64.4 41.0 -1.3 -10.6 22.9 41 19 H G - 0 0 24 -3,-0.3 153,-0.3 153,-0.1 2,-0.2 -0.611 53.7-125.7-116.2 175.2 -1.0 -7.0 21.5 42 20 H S E -B 193 0B 54 151,-2.7 151,-2.5 -2,-0.2 2,-0.3 -0.685 36.2 -78.5-119.3 176.2 -3.5 -5.2 19.2 43 21 H D E -B 192 0B 93 -2,-0.2 149,-0.2 149,-0.2 148,-0.1 -0.573 52.2-126.3 -74.5 134.6 -3.2 -3.5 15.9 44 22 H A - 0 0 9 147,-3.0 2,-0.3 -2,-0.3 -1,-0.1 -0.074 23.2-108.2 -72.3-179.2 -1.6 -0.1 16.3 45 23 H E > - 0 0 64 1,-0.1 3,-1.8 147,-0.0 4,-0.4 -0.703 42.8 -82.3-107.9 162.3 -3.2 3.1 15.0 46 24 H I T 3 S+ 0 0 87 -2,-0.3 -1,-0.1 1,-0.3 57,-0.1 -0.456 117.5 4.7 -65.7 129.5 -2.0 5.1 12.1 47 25 H G T 3 S+ 0 0 11 -2,-0.2 -33,-0.3 55,-0.1 -1,-0.3 0.629 92.1 125.8 70.6 15.5 0.8 7.5 13.4 48 26 H M S < S+ 0 0 4 -3,-1.8 -2,-0.1 1,-0.3 3,-0.1 0.902 84.7 21.1 -70.0 -43.4 0.7 5.9 16.9 49 27 H S S > S+ 0 0 9 -4,-0.4 3,-2.5 1,-0.1 -1,-0.3 -0.600 71.7 170.3-124.5 70.7 4.5 5.1 16.9 50 28 H P T 3 S+ 0 0 3 0, 0.0 103,-1.4 0, 0.0 51,-0.2 0.553 75.7 60.1 -65.2 -4.7 5.9 7.5 14.3 51 29 H W T 3 S+ 0 0 2 101,-0.2 18,-1.5 103,-0.1 2,-0.2 0.422 73.4 119.0 -99.9 -2.4 9.4 6.6 15.4 52 30 H Q E < -J 68 0C 4 -3,-2.5 49,-0.8 16,-0.2 2,-0.3 -0.532 43.6-173.9 -68.5 132.0 9.1 2.9 14.6 53 31 H V E -JK 67 100C 0 14,-1.9 14,-1.5 -2,-0.2 2,-0.4 -0.856 15.6-141.8-123.0 155.6 11.6 1.9 12.0 54 32 H M E -JK 66 99C 0 45,-1.8 45,-2.5 -2,-0.3 2,-0.7 -0.974 9.5-141.9-119.8 133.1 12.0 -1.5 10.2 55 33 H L E -JK 65 98C 0 10,-2.7 9,-2.4 -2,-0.4 10,-0.7 -0.881 26.8-169.0 -97.6 122.0 15.5 -3.0 9.4 56 34 H F E -JK 63 97C 0 41,-3.2 41,-2.3 -2,-0.7 2,-0.3 -0.942 15.5-140.7-118.1 133.8 15.1 -4.6 6.0 57 35 H R E > -JK 62 96C 73 5,-2.4 5,-0.9 -2,-0.4 39,-0.2 -0.650 9.7-142.9 -88.5 147.0 17.6 -6.9 4.3 58 36 H K T 5S+ 0 0 35 37,-1.8 3,-0.2 -2,-0.3 -1,-0.1 0.908 79.9 49.9 -80.6 -45.1 18.1 -6.4 0.6 59 36AH S T 5S+ 0 0 103 1,-0.4 -1,-0.3 36,-0.3 2,-0.1 -0.940 122.2 19.8-146.1 123.2 18.6 -10.1 -0.4 60 37 H P T 5S- 0 0 74 0, 0.0 2,-0.7 0, 0.0 -1,-0.4 0.685 105.0-129.3 -58.1 153.1 16.6 -12.1 0.5 61 38 H Q T 5 + 0 0 62 -3,-0.2 2,-0.3 -2,-0.1 230,-0.3 -0.680 53.4 139.6 -77.3 116.0 14.2 -9.1 1.1 62 39 H E E < -J 57 0C 68 -5,-0.9 -5,-2.4 -2,-0.7 2,-0.4 -0.995 58.5 -96.7-158.1 160.6 13.1 -9.7 4.7 63 40 H L E +J 56 0C 33 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.629 38.7 170.2 -80.1 131.9 12.2 -8.1 8.0 64 41 H L E - 0 0 25 -9,-2.4 2,-0.3 1,-0.5 170,-0.2 0.811 54.4 -35.9-105.0 -63.4 15.2 -8.4 10.3 65 42 H b E -J 55 0C 4 -10,-0.7 -10,-2.7 170,-0.1 -1,-0.5 -0.854 56.3 -99.8-151.8-176.2 14.4 -6.3 13.4 66 43 H G E +J 54 0C 3 170,-2.9 12,-0.4 -2,-0.3 2,-0.3 -0.597 34.8 178.2-107.3 169.5 12.8 -3.1 14.5 67 44 H A E -J 53 0C 0 -14,-1.5 -14,-1.9 -2,-0.2 2,-0.3 -0.851 21.1-122.8-158.2-178.7 14.7 0.1 15.3 68 45 H S E -JL 52 76C 0 8,-1.7 8,-2.0 -2,-0.3 2,-0.6 -0.976 15.9-121.5-139.6 152.7 13.6 3.6 16.4 69 46 H L E + L 0 75C 0 -18,-1.5 86,-1.9 -2,-0.3 6,-0.2 -0.867 33.6 166.1 -96.8 114.9 14.0 7.1 14.8 70 47 H I - 0 0 5 4,-2.1 2,-0.3 -2,-0.6 5,-0.2 0.591 68.2 -4.3-105.4 -20.1 15.9 9.4 17.3 71 48 H S S S- 0 0 2 3,-1.1 -1,-0.2 -65,-0.1 -65,-0.1 -0.911 88.9 -82.3-155.5-176.7 16.8 12.3 15.0 72 49 H D S S+ 0 0 40 -2,-0.3 74,-1.1 1,-0.2 72,-0.0 0.755 130.0 26.1 -69.8 -16.1 16.5 13.1 11.2 73 50 H R S S+ 0 0 110 72,-0.2 69,-2.4 1,-0.1 2,-0.4 0.487 106.2 80.4-123.3 -4.6 19.7 11.0 10.7 74 51 H W E - M 0 141C 4 67,-0.2 -4,-2.1 65,-0.0 -3,-1.1 -0.898 45.5-172.4-119.3 140.4 20.0 8.4 13.5 75 52 H V E -LM 69 140C 0 65,-2.4 65,-2.4 -2,-0.4 2,-0.4 -0.953 10.7-153.5-121.4 141.3 18.5 5.1 14.1 76 53 H L E +LM 68 139C 0 -8,-2.0 -8,-1.7 -2,-0.4 2,-0.3 -0.928 28.2 144.9-114.7 136.0 18.8 3.1 17.3 77 54 H T E - M 0 138C 0 61,-2.4 61,-2.5 -2,-0.4 2,-0.4 -0.847 50.7 -72.4-153.2-173.8 18.5 -0.7 17.4 78 55 H A > - 0 0 0 -12,-0.4 3,-2.0 -2,-0.3 4,-0.5 -0.744 31.9-136.7 -94.6 132.6 19.8 -3.8 19.2 79 56 H A G >> S+ 0 0 0 -2,-0.4 4,-2.6 1,-0.3 3,-1.1 0.781 101.5 67.1 -61.9 -25.4 23.3 -4.9 18.4 80 57 H H G 34 S+ 0 0 23 1,-0.2 -1,-0.3 2,-0.2 9,-0.0 0.682 90.3 66.1 -72.2 -12.3 22.3 -8.5 18.2 81 58 H b G <4 S+ 0 0 0 -3,-2.0 -1,-0.2 1,-0.1 -2,-0.2 0.700 115.6 27.0 -75.7 -23.5 20.3 -7.6 15.1 82 59 H L T <4 S+ 0 0 1 -3,-1.1 9,-2.4 -4,-0.5 2,-0.5 0.810 129.0 28.2-105.1 -46.2 23.4 -6.8 13.3 83 60 H L E < +P 90 0D 44 -4,-2.6 -1,-0.3 7,-0.2 7,-0.2 -0.966 54.7 144.7-126.6 115.6 26.2 -8.9 14.8 84 60AH Y E > > -P 89 0D 49 5,-2.3 3,-2.0 -2,-0.5 5,-1.5 -0.609 23.5-168.9-148.6 80.7 25.7 -12.3 16.5 85 60BH P G > 5S+ 0 0 46 0, 0.0 3,-2.3 0, 0.0 -1,-0.1 0.775 79.0 70.8 -45.8 -41.1 28.7 -14.6 15.8 86 60CH P G 3 5S+ 0 0 69 0, 0.0 44,-0.0 0, 0.0 43,-0.0 0.855 112.7 31.5 -42.0 -41.3 27.0 -17.8 17.2 87 60DH W G < 5S- 0 0 170 -3,-2.0 3,-0.1 2,-0.1 -3,-0.1 -0.278 116.6-108.9-115.3 42.1 24.8 -17.7 14.1 88 60EH D T < 5 + 0 0 155 -3,-2.3 2,-0.5 1,-0.1 -5,-0.0 0.758 64.9 154.1 37.1 40.1 27.2 -16.1 11.7 89 60FH K E < +P 84 0D 53 -5,-1.5 -5,-2.3 -9,-0.0 -1,-0.1 -0.858 3.4 140.1 -97.0 134.0 25.2 -12.8 11.7 90 60GH N E -P 83 0D 110 -2,-0.5 -7,-0.2 -7,-0.2 2,-0.2 -0.498 25.2-178.5-171.4 85.4 27.4 -9.9 10.8 91 60HH F - 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