==== 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 27-APR-01 1GJ4 . COMPND 2 MOLECULE: THROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR B.A.KATZ,P.A.SPRENGELER,C.LUONG,E.VERNER,J.R.SPENCER, . 290 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13337.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 179 61.7 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 25.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 1.4 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 6.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 37 12.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 27 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 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 1 0 2 0 0 0 0 0 0 0 1 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 5 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 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 1CL E > 0 0 91 0, 0.0 2,-3.2 0, 0.0 3,-1.5 0.000 360.0 360.0 360.0 48.7 15.3 17.0 19.9 2 1BL A T 3 + 0 0 88 1,-0.3 146,-0.0 3,-0.1 0, 0.0 0.036 360.0 41.7 46.8 -54.4 12.9 19.7 21.2 3 1AL D T > S+ 0 0 65 -2,-3.2 3,-1.1 144,-0.1 -1,-0.3 0.407 90.2 124.6-102.0 -6.2 10.1 18.5 19.1 4 1 L a T < + 0 0 8 -3,-1.5 143,-0.2 1,-0.2 144,-0.1 -0.084 68.2 19.7 -57.5 157.1 10.7 14.9 19.9 5 2 L G T 3 S+ 0 0 0 141,-1.8 237,-1.0 236,-0.2 2,-0.6 0.464 89.2 111.2 61.8 8.1 8.1 12.7 21.3 6 3 L L < - 0 0 36 -3,-1.1 -1,-0.1 140,-0.2 235,-0.1 -0.956 63.0-142.3-110.6 109.7 5.1 14.9 20.4 7 4 L R > > - 0 0 0 -2,-0.6 3,-2.0 1,-0.1 5,-2.0 -0.593 7.3-136.9 -78.1 126.7 3.1 13.0 17.7 8 5 L P T 3 5S+ 0 0 19 0, 0.0 -1,-0.1 0, 0.0 134,-0.1 0.781 104.1 42.3 -47.3 -34.3 1.6 15.0 14.8 9 6 L L T 3 5S+ 0 0 35 133,-0.4 31,-0.1 30,-0.3 133,-0.0 0.445 129.8 18.5 -97.3 0.1 -1.7 13.0 14.9 10 7 L F T X>>S+ 0 0 12 -3,-2.0 3,-2.7 29,-0.1 5,-2.6 0.384 127.5 27.5-130.0 -90.5 -2.0 12.9 18.6 11 8 L E G >45S+ 0 0 28 1,-0.3 3,-1.0 3,-0.2 -5,-0.1 0.877 121.1 54.9 -43.7 -50.7 -0.2 15.2 21.0 12 9 L K G 34 - 0 0 7 -2,-0.2 3,-0.7 23,-0.1 4,-0.4 -0.630 38.1 -96.5 -97.5 164.4 -4.7 6.9 21.3 18 14AL K T 3 S+ 0 0 135 -2,-0.2 4,-0.1 1,-0.2 -1,-0.0 0.668 113.6 30.9 -58.6 -21.0 -6.9 4.2 22.8 19 14BL T T >> S+ 0 0 26 2,-0.1 4,-0.9 1,-0.1 3,-0.8 0.492 83.3 95.8-118.5 -0.3 -4.4 2.8 25.4 20 14CL E H X> S+ 0 0 3 -3,-0.7 4,-2.0 1,-0.2 3,-0.7 0.854 80.3 67.7 -57.7 -31.3 -2.1 5.6 26.6 21 14DL R H 3> S+ 0 0 154 -4,-0.4 4,-3.4 1,-0.3 5,-0.3 0.931 92.6 59.0 -47.4 -52.7 -4.5 6.1 29.5 22 14EL E H <> S+ 0 0 43 -3,-0.8 4,-0.8 1,-0.2 -1,-0.3 0.871 108.0 47.2 -45.3 -43.6 -3.4 2.7 30.8 23 14FL L H XX S+ 0 0 0 -4,-0.9 3,-1.0 -3,-0.7 4,-0.6 0.965 113.2 43.4 -68.8 -54.0 0.1 4.0 30.9 24 14GL L H >< S+ 0 0 49 -4,-2.0 3,-1.3 1,-0.3 -2,-0.2 0.890 111.3 57.5 -61.0 -35.4 -0.4 7.3 32.7 25 14HL E H 3< S+ 0 0 125 -4,-3.4 -1,-0.3 -5,-0.3 -2,-0.2 0.779 100.3 58.1 -67.8 -24.5 -2.7 5.5 35.0 26 14IL S H << S+ 0 0 19 -3,-1.0 2,-1.2 -4,-0.8 -1,-0.3 0.568 83.8 89.0 -82.7 -7.8 0.1 3.2 36.0 27 14JL Y << 0 0 13 -3,-1.3 -1,-0.2 -4,-0.6 136,-0.1 -0.378 360.0 360.0 -87.5 51.3 2.1 6.1 37.0 28 14KL I 0 0 191 -2,-1.2 -3,-0.1 -3,-0.2 -2,-0.0 -0.776 360.0 360.0-177.9 360.0 1.0 6.3 40.6 29 !* 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 30 16 H I 0 0 0 0, 0.0 2,-0.3 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 132.0 4.2 -9.1 19.7 31 17 H V B +A 222 0A 14 191,-2.6 191,-1.4 1,-0.2 143,-0.1 -0.830 360.0 1.6-105.2 143.6 2.0 -11.7 21.5 32 18 H E S S+ 0 0 137 141,-0.4 2,-0.2 -2,-0.3 -1,-0.2 0.771 101.4 124.9 47.9 38.6 -1.4 -10.6 22.8 33 19 H G - 0 0 20 -3,-0.3 153,-0.2 153,-0.1 2,-0.2 -0.674 53.6-130.8-114.4 168.3 -0.9 -7.1 21.5 34 20 H S E -B 185 0B 59 151,-2.2 151,-2.6 -2,-0.2 2,-0.2 -0.574 33.1 -75.6-115.6-178.9 -3.4 -5.3 19.1 35 21 H D E -B 184 0B 94 149,-0.2 149,-0.3 -2,-0.2 -1,-0.1 -0.498 50.6-124.1 -76.4 145.2 -3.0 -3.5 15.8 36 22 H A - 0 0 10 147,-2.9 2,-0.3 -2,-0.2 -1,-0.1 -0.201 21.0-112.9 -81.0 179.3 -1.6 -0.0 16.2 37 23 H E > - 0 0 64 1,-0.1 3,-1.5 147,-0.0 4,-0.3 -0.672 46.3 -81.4-106.3 164.6 -3.3 3.1 14.9 38 24 H I T 3 S+ 0 0 89 1,-0.3 -1,-0.1 -2,-0.3 57,-0.1 -0.468 116.9 7.2 -69.7 141.0 -1.9 5.1 12.1 39 25 H G T 3 S+ 0 0 11 -2,-0.1 -30,-0.3 54,-0.1 -1,-0.3 0.691 89.3 126.3 58.8 27.3 0.8 7.4 13.4 40 26 H M S < S+ 0 0 4 -3,-1.5 -2,-0.1 1,-0.2 -1,-0.1 0.880 86.9 18.0 -79.8 -39.0 0.8 5.9 16.9 41 27 H S S > S+ 0 0 10 -4,-0.3 3,-2.7 1,-0.1 -1,-0.2 -0.547 72.0 169.4-129.3 66.0 4.6 5.1 16.9 42 28 H P T 3 S+ 0 0 5 0, 0.0 103,-1.0 0, 0.0 51,-0.2 0.554 75.3 61.0 -59.4 -8.5 5.9 7.4 14.1 43 29 H W T 3 S+ 0 0 2 101,-0.2 18,-1.7 103,-0.1 2,-0.4 0.306 74.1 117.4 -99.4 4.0 9.5 6.6 15.3 44 30 H Q E < -J 60 0C 5 -3,-2.7 49,-0.7 16,-0.2 50,-0.3 -0.633 45.5-171.7 -75.2 127.2 9.2 2.9 14.6 45 31 H V E -JK 59 92C 0 14,-2.5 14,-1.5 -2,-0.4 2,-0.4 -0.748 15.1-141.3-116.5 164.7 11.7 1.8 11.9 46 32 H M E -JK 58 91C 0 45,-0.9 45,-2.3 -2,-0.3 2,-0.6 -0.995 8.1-144.9-126.9 130.0 12.0 -1.6 10.1 47 33 H L E -JK 57 90C 0 10,-2.4 9,-2.6 -2,-0.4 10,-0.8 -0.897 27.0-170.0 -98.5 124.7 15.5 -3.0 9.3 48 34 H F E -JK 55 89C 0 41,-3.1 41,-2.4 -2,-0.6 2,-0.3 -0.885 17.0-136.1-117.3 147.5 15.0 -4.7 6.0 49 35 H R E - K 0 88C 74 5,-2.2 5,-0.3 -2,-0.4 39,-0.2 -0.747 7.2-146.9 -99.3 147.8 17.4 -7.0 4.3 50 36 H K S S+ 0 0 47 37,-1.4 -1,-0.2 -2,-0.3 38,-0.1 0.967 80.3 50.3 -82.4 -58.1 18.0 -6.5 0.6 51 36AH S S S+ 0 0 106 36,-0.3 -1,-0.3 1,-0.2 2,-0.1 -0.986 123.4 20.3-128.2 124.8 18.6 -10.1 -0.5 52 37 H P S S- 0 0 75 0, 0.0 2,-1.5 0, 0.0 -1,-0.2 0.748 101.3-129.2 -59.4 161.0 16.6 -12.0 0.5 53 38 H Q + 0 0 67 -2,-0.1 231,-0.3 -5,-0.1 2,-0.3 -0.641 55.6 139.4 -84.6 92.1 14.0 -9.2 1.1 54 39 H E - 0 0 71 -2,-1.5 -5,-2.2 -5,-0.3 2,-0.2 -0.956 59.0-101.1-136.6 156.7 13.0 -10.0 4.7 55 40 H L E +J 48 0C 33 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.561 36.8 175.3 -73.1 135.5 12.2 -8.2 8.0 56 41 H L E - 0 0 18 -9,-2.6 2,-0.3 1,-0.5 170,-0.2 0.791 53.4 -37.0-106.5 -62.5 15.2 -8.3 10.2 57 42 H b E -J 47 0C 5 -10,-0.8 -10,-2.4 170,-0.1 -1,-0.5 -0.820 54.7-101.0-149.9-171.9 14.4 -6.3 13.3 58 43 H G E +J 46 0C 2 170,-3.1 12,-0.4 -2,-0.3 2,-0.3 -0.664 37.7 170.9-113.7 164.1 12.6 -3.2 14.5 59 44 H A E -J 45 0C 0 -14,-1.5 -14,-2.5 -2,-0.2 2,-0.3 -0.871 24.2-120.6-161.4-178.2 14.5 0.0 15.4 60 45 H S E -JL 44 68C 0 8,-1.5 8,-2.4 -2,-0.3 2,-0.5 -0.973 15.2-124.3-139.2 153.2 13.6 3.6 16.3 61 46 H L E + L 0 67C 0 -18,-1.7 86,-2.1 -2,-0.3 6,-0.2 -0.863 28.4 172.0 -96.5 122.4 14.3 7.1 14.7 62 47 H I S S- 0 0 15 4,-2.3 2,-0.2 -2,-0.5 5,-0.1 0.573 70.1 -2.1-109.3 -15.7 16.0 9.5 17.3 63 48 H S S S- 0 0 30 3,-0.9 84,-0.1 85,-0.1 75,-0.1 -0.756 93.8 -82.9-151.8-165.1 16.9 12.5 15.0 64 49 H D S S+ 0 0 55 -2,-0.2 74,-1.9 1,-0.2 3,-0.0 0.644 128.0 31.9 -88.6 -8.2 16.6 12.9 11.3 65 50 H R S S+ 0 0 95 72,-0.2 69,-2.6 1,-0.1 2,-0.4 0.471 105.6 77.0-122.3 -4.3 19.8 11.0 10.6 66 51 H W E - M 0 133C 2 67,-0.2 -4,-2.3 65,-0.0 -3,-0.9 -0.913 45.5-177.8-119.6 138.7 20.1 8.4 13.4 67 52 H V E -LM 61 132C 0 65,-2.4 65,-2.5 -2,-0.4 2,-0.4 -0.957 14.4-154.5-122.7 143.1 18.3 5.1 14.0 68 53 H L E +LM 60 131C 0 -8,-2.4 -8,-1.5 -2,-0.4 63,-0.2 -0.928 24.2 149.3-118.5 141.5 19.0 3.1 17.1 69 54 H T E - M 0 130C 0 61,-3.0 61,-1.2 -2,-0.4 2,-0.4 -0.744 49.7 -66.6-150.6-158.5 18.6 -0.7 17.5 70 55 H A > - 0 0 0 -12,-0.4 3,-1.4 -2,-0.2 4,-0.4 -0.857 36.0-136.2-101.3 138.1 19.8 -3.8 19.2 71 56 H A G >> S+ 0 0 0 -2,-0.4 4,-2.6 1,-0.3 3,-1.8 0.829 102.0 64.6 -61.8 -33.7 23.4 -4.8 18.3 72 57 H H G 34 S+ 0 0 33 1,-0.3 -1,-0.3 2,-0.2 177,-0.0 0.686 90.1 68.1 -64.7 -15.1 22.4 -8.5 18.0 73 58 H b G <4 S+ 0 0 0 -3,-1.4 -1,-0.3 1,-0.1 -2,-0.2 0.773 115.6 25.9 -74.4 -20.6 20.2 -7.5 15.1 74 59 H L T <4 S+ 0 0 2 -3,-1.8 9,-2.5 -4,-0.4 2,-0.4 0.839 129.6 29.6-107.3 -43.7 23.5 -6.8 13.3 75 60 H L E < +P 82 0D 37 -4,-2.6 -1,-0.3 7,-0.2 7,-0.3 -0.960 54.9 145.3-126.2 113.4 26.2 -8.9 14.8 76 60AH Y E > > -P 81 0D 57 5,-2.7 3,-2.1 -2,-0.4 5,-1.2 -0.606 19.5-174.5-147.5 81.5 25.6 -12.4 16.4 77 60BH P G > 5S+ 0 0 47 0, 0.0 3,-2.7 0, 0.0 -1,-0.1 0.783 77.5 72.2 -49.8 -42.1 28.6 -14.7 15.7 78 60CH P G 3 5S+ 0 0 63 0, 0.0 44,-0.0 0, 0.0 -2,-0.0 0.825 113.8 29.3 -39.2 -37.7 26.9 -17.8 17.2 79 60DH W G < 5S- 0 0 188 -3,-2.1 3,-0.1 2,-0.1 -3,-0.1 -0.180 117.8-107.8-120.1 37.6 24.7 -17.8 14.1 80 60EH D T < 5 + 0 0 151 -3,-2.7 2,-0.5 1,-0.2 -5,-0.0 0.856 65.5 155.0 35.9 53.4 27.2 -16.2 11.7 81 60FH K E < +P 76 0D 51 -5,-1.2 -5,-2.7 2,-0.0 -1,-0.2 -0.940 4.7 138.2-109.5 123.2 25.3 -12.9 11.7 82 60GH N E -P 75 0D 111 -2,-0.5 -7,-0.2 -7,-0.3 2,-0.1 -0.565 28.3-173.0-164.3 86.2 27.4 -9.8 10.8 83 60HH F - 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