==== 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 04-JUL-05 2BVX . COMPND 2 MOLECULE: ALPHA THROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR S.BULAT,S.BOSIO,E.GRABOWSKI,M.A.PAPADOPOULOS,S.CEREZO-GALVEZ . 289 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13583.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 180 62.3 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 . 73 25.3 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 . 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 . 1 0.3 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 . 25 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 33 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 26 9.0 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 0 0 2 1 1 0 0 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 . 5 4 0 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 1 0 1 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 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 16 H I 0 0 0 0, 0.0 2,-0.5 0, 0.0 194,-0.2 0.000 360.0 360.0 360.0 136.1 24.6 -8.5 15.9 2 17 H V B -A 194 0A 8 192,-3.0 192,-0.8 1,-0.1 143,-0.1 -0.957 360.0 -10.1-120.2 127.2 26.8 -11.0 14.0 3 18 H E S S+ 0 0 137 -2,-0.5 -1,-0.1 141,-0.4 189,-0.1 0.686 101.9 126.0 64.3 19.8 30.4 -10.3 12.9 4 19 H G - 0 0 21 190,-0.1 2,-0.2 154,-0.1 154,-0.2 0.593 55.7-117.7 -76.8-128.6 29.9 -6.7 13.9 5 20 H S - 0 0 59 152,-0.2 152,-0.7 -3,-0.0 -3,-0.0 -0.722 30.8 -79.8 176.9 130.8 32.2 -4.9 16.3 6 21 H D B -B 156 0B 104 -2,-0.2 150,-0.2 150,-0.2 149,-0.1 0.023 53.8-123.1 -35.9 129.4 32.1 -3.2 19.7 7 22 H A - 0 0 10 148,-2.1 2,-0.3 147,-0.2 -1,-0.1 -0.284 20.0-108.8 -76.9 164.0 30.7 0.3 19.3 8 23 H E > - 0 0 44 1,-0.1 3,-1.5 -2,-0.0 4,-0.3 -0.684 46.4 -87.1 -92.0 149.3 32.4 3.5 20.4 9 24 H I T 3 S+ 0 0 96 -2,-0.3 -1,-0.1 1,-0.3 57,-0.1 -0.317 115.5 11.9 -56.5 127.8 31.1 5.4 23.4 10 25 H G T 3 S+ 0 0 11 55,-0.1 263,-0.3 104,-0.1 -1,-0.3 0.788 88.0 124.7 74.5 28.2 28.3 7.8 22.3 11 26 H M S < S+ 0 0 7 -3,-1.5 -2,-0.1 1,-0.2 270,-0.1 0.763 83.0 25.9 -87.6 -28.7 28.0 6.3 18.8 12 27 H S > + 0 0 12 -4,-0.3 3,-2.2 1,-0.1 52,-0.2 -0.563 64.0 165.7-134.8 69.9 24.3 5.6 19.2 13 28 H P T 3 S+ 0 0 1 0, 0.0 103,-1.2 0, 0.0 51,-0.1 0.553 80.3 58.2 -62.9 -5.0 22.8 8.1 21.7 14 29 H W T 3 S+ 0 0 3 101,-0.2 18,-0.9 103,-0.1 104,-0.1 0.471 74.7 120.3-103.4 -4.2 19.4 7.1 20.4 15 30 H Q E < -G 31 0C 2 -3,-2.2 49,-0.8 16,-0.2 2,-0.4 -0.371 44.6-166.5 -62.6 136.5 19.7 3.4 21.2 16 31 H V E -GH 30 63C 0 14,-2.8 14,-1.0 47,-0.2 2,-0.5 -0.988 11.3-142.2-130.1 137.5 17.0 2.2 23.6 17 32 H M E -GH 29 62C 0 45,-1.4 2,-1.3 -2,-0.4 45,-1.2 -0.867 6.0-146.2-104.3 130.1 16.8 -1.0 25.5 18 33 H L E -GH 28 61C 0 10,-3.0 10,-0.5 -2,-0.5 2,-0.3 -0.659 28.2-175.7 -94.3 81.2 13.5 -2.8 26.0 19 34 H F E - H 0 60C 3 41,-1.8 41,-2.9 -2,-1.3 2,-0.6 -0.587 20.3-134.2 -81.8 135.7 14.1 -4.2 29.5 20 35 H R E > -GH 25 59C 71 5,-2.4 5,-0.7 -2,-0.3 39,-0.2 -0.803 8.1-141.9 -93.5 122.7 11.4 -6.5 31.0 21 36 H K T > 5S+ 0 0 23 37,-1.3 3,-0.6 -2,-0.6 -1,-0.2 0.918 81.2 43.9 -44.0 -63.0 10.6 -5.8 34.6 22 37 H S T 3 5S+ 0 0 93 1,-0.4 -1,-0.2 36,-0.4 2,-0.1 -0.950 122.5 20.6-146.5 123.5 10.2 -9.4 35.8 23 37AH P T 3 5S- 0 0 70 0, 0.0 -1,-0.4 0, 0.0 -3,-0.2 0.332 102.5-131.4 -77.5 130.6 12.0 -11.5 35.0 24 38 H Q T < 5 + 0 0 35 -3,-0.6 2,-0.3 -5,-0.1 232,-0.3 -0.212 54.3 122.2 -48.0 120.4 14.5 -8.8 34.3 25 39 H E E < -G 20 0C 74 -5,-0.7 -5,-2.4 229,-0.1 2,-0.0 -0.981 62.4 -75.7-171.6 169.4 16.0 -9.4 30.9 26 40 H L E + 0 0 30 -2,-0.3 -7,-0.1 -7,-0.2 3,-0.1 -0.341 42.4 160.4 -73.7 159.2 16.6 -8.1 27.4 27 41 H L E - 0 0 35 1,-0.3 2,-0.3 171,-0.1 173,-0.2 0.443 56.5 -20.6-142.9 -56.0 13.7 -8.0 24.9 28 42 H a E -G 18 0C 6 -10,-0.5 -10,-3.0 171,-0.1 -1,-0.3 -0.990 52.8-115.5-160.6 160.2 14.3 -5.6 22.0 29 43 H G E +G 17 0C 4 171,-3.8 12,-0.4 -2,-0.3 2,-0.3 -0.393 34.3 178.8 -90.4 176.1 16.2 -2.6 20.9 30 44 H A E -G 16 0C 0 -14,-1.0 -14,-2.8 10,-0.1 2,-0.3 -0.960 20.9-124.7-172.3 158.5 14.6 0.8 20.1 31 45 H S E -GI 15 39C 0 8,-2.3 8,-2.4 -2,-0.3 2,-0.9 -0.817 20.9-121.9-115.3 156.3 15.4 4.3 19.0 32 46 H L E + I 0 38C 0 -18,-0.9 86,-2.9 -2,-0.3 6,-0.2 -0.837 32.6 169.8 -98.6 103.6 14.5 7.7 20.5 33 47 H I + 0 0 19 4,-1.3 2,-0.2 -2,-0.9 -1,-0.2 0.883 68.5 1.9 -79.1 -41.6 12.6 9.6 18.0 34 48 H S S S- 0 0 51 3,-1.6 3,-0.3 83,-0.1 84,-0.1 -0.600 85.4 -91.7-130.6-168.9 11.5 12.5 20.3 35 49 H D S S+ 0 0 62 -2,-0.2 74,-0.9 1,-0.2 3,-0.1 0.497 127.1 23.6 -88.4 -4.9 12.0 13.5 23.9 36 50 H R S S+ 0 0 84 72,-0.2 69,-0.6 1,-0.1 2,-0.3 -0.018 111.9 78.9-148.7 32.0 8.9 11.6 24.9 37 51 H W E - J 0 104C 18 -3,-0.3 -3,-1.6 67,-0.2 -4,-1.3 -0.933 51.7-167.8-150.3 122.7 8.5 9.0 22.2 38 52 H V E -IJ 32 103C 0 65,-2.7 65,-1.9 -2,-0.3 2,-0.5 -0.823 9.0-152.2-109.2 148.4 10.2 5.7 21.6 39 53 H L E +IJ 31 102C 0 -8,-2.4 -8,-2.3 -2,-0.3 2,-0.3 -0.976 26.3 151.3-125.7 121.8 10.1 3.6 18.4 40 54 H T E - J 0 101C 0 61,-1.9 61,-0.7 -2,-0.5 2,-0.2 -0.907 50.9 -72.8-142.2 168.6 10.5 -0.2 18.3 41 55 H A E > - J 0 100C 0 -12,-0.4 3,-1.0 -2,-0.3 59,-0.3 -0.441 39.3-136.0 -65.8 130.7 9.4 -3.3 16.4 42 56 H A G >> S+ 0 0 0 57,-1.0 3,-2.2 1,-0.3 4,-1.8 0.860 98.4 67.2 -56.0 -44.6 5.8 -4.2 17.0 43 57 H H G 34 S+ 0 0 23 1,-0.3 -1,-0.3 2,-0.2 -2,-0.1 0.198 85.7 78.1 -67.6 23.9 6.3 -8.0 17.5 44 58 H a G <4 S+ 0 0 2 -3,-1.0 -1,-0.3 -2,-0.3 -2,-0.2 0.401 110.2 19.4-107.7 -3.9 8.2 -7.0 20.6 45 59 H L T <4 S+ 0 0 2 -3,-2.2 9,-0.6 1,-0.2 2,-0.4 0.490 129.6 43.1-134.0 -28.1 5.0 -6.4 22.6 46 60 H L E < +M 53 0D 39 -4,-1.8 7,-0.2 7,-0.2 -1,-0.2 -0.943 54.9 129.6-134.1 114.2 2.4 -8.3 20.5 47 60AH Y E > > -M 52 0D 53 5,-3.3 3,-2.0 -2,-0.4 5,-1.7 -0.501 27.7-170.2-161.7 81.3 2.9 -11.8 19.0 48 60BH P G > 5S+ 0 0 43 0, 0.0 3,-3.3 0, 0.0 5,-0.1 0.819 79.4 71.1 -41.1 -50.6 0.0 -14.2 19.8 49 60CH P G 3 5S+ 0 0 75 0, 0.0 44,-0.0 0, 0.0 0, 0.0 0.784 110.8 33.3 -42.6 -33.4 1.8 -17.3 18.5 50 60DH W G < 5S- 0 0 171 -3,-2.0 3,-0.1 2,-0.1 0, 0.0 0.219 114.7-111.2-109.1 12.8 4.1 -17.1 21.5 51 60EH D T < 5 + 0 0 157 -3,-3.3 2,-0.8 1,-0.2 -5,-0.0 0.882 67.8 151.4 58.5 37.0 1.6 -15.7 24.0 52 60FH K E < +M 47 0D 62 -5,-1.7 -5,-3.3 1,-0.1 -1,-0.2 -0.858 3.6 138.5-104.3 98.0 3.6 -12.5 23.9 53 60GH N E -M 46 0D 123 -2,-0.8 -7,-0.2 -7,-0.2 -1,-0.1 -0.361 29.4-176.3-136.3 53.5 1.2 -9.7 24.6 54 60HH F - 0 0 30 -9,-0.6 2,-0.2 1,-0.1 -2,-0.0 -0.118 10.7-149.0 -51.9 146.8 3.2 -7.4 27.0 55 60IH T > - 0 0 63 1,-0.1 3,-1.7 28,-0.0 4,-0.4 -0.651 30.9 -94.5-112.7 172.5 1.4 -4.3 28.3 56 61 H E G > S+ 0 0 36 1,-0.3 3,-1.7 -2,-0.2 25,-0.4 0.949 122.3 54.0 -51.4 -57.2 2.7 -0.9 29.3 57 62 H N G 3 S+ 0 0 119 1,-0.3 -1,-0.3 23,-0.1 3,-0.0 0.261 98.9 70.0 -66.0 16.4 3.2 -1.8 33.0 58 63 H D G < S+ 0 0 62 -3,-1.7 -37,-1.3 -37,-0.1 -36,-0.4 0.611 96.2 42.5-108.9 -15.8 5.3 -4.8 32.0 59 64 H L E < -H 20 0C 0 -3,-1.7 22,-0.6 -4,-0.4 2,-0.3 -0.761 59.3-144.2-129.5 174.4 8.4 -3.2 30.6 60 65 H L E -HK 19 80C 4 -41,-2.9 -41,-1.8 -2,-0.2 2,-0.3 -0.999 15.3-136.2-140.3 137.3 11.0 -0.4 31.2 61 66 H V E -HK 18 79C 1 18,-2.1 18,-1.1 -2,-0.3 2,-0.4 -0.719 16.2-165.3 -93.6 143.6 12.9 1.7 28.7 62 67 H R E -HK 17 78C 1 -45,-1.2 -45,-1.4 -2,-0.3 3,-0.4 -0.852 6.7-177.1-136.1 102.1 16.6 2.4 29.2 63 68 H I E +HK 16 77C 4 14,-1.7 14,-2.5 -2,-0.4 -47,-0.2 -0.708 61.0 35.9 -99.4 147.8 18.4 5.2 27.3 64 69 H G S S+ 0 0 5 -49,-0.8 2,-0.2 -2,-0.3 -1,-0.2 0.755 79.9 142.6 88.5 28.2 22.1 6.0 27.4 65 70 H K + 0 0 16 -3,-0.4 -1,-0.2 -50,-0.3 -55,-0.1 -0.596 25.2 159.0-102.2 163.5 23.6 2.5 27.6 66 71 H H + 0 0 33 1,-0.4 89,-2.2 -2,-0.2 2,-0.4 0.335 67.5 70.8-146.5 -35.4 26.6 0.8 26.2 67 72 H S B -N 154 0E 10 87,-0.2 -1,-0.4 3,-0.2 87,-0.2 -0.770 69.2-150.3 -92.7 137.6 27.1 -2.1 28.6 68 73 H R S S+ 0 0 34 85,-1.8 86,-0.1 -2,-0.4 -1,-0.1 0.735 87.0 25.5 -81.6 -24.6 24.5 -4.9 28.3 69 74 H T S S+ 0 0 47 84,-0.4 188,-1.5 187,-0.1 2,-0.2 0.814 102.2 76.5-109.4 -39.4 24.4 -6.2 31.9 70 75 H R S S- 0 0 130 186,-0.2 2,-2.2 1,-0.1 -3,-0.2 -0.491 81.4-118.3 -79.1 144.7 25.5 -3.4 34.3 71 76 H Y - 0 0 35 -2,-0.2 2,-0.6 187,-0.1 -1,-0.1 -0.524 32.9-142.7 -79.9 74.1 23.2 -0.6 35.3 72 77 H E > - 0 0 8 -2,-2.2 4,-2.3 -5,-0.2 3,-0.5 -0.140 24.8-145.6 -42.7 90.6 25.6 2.1 33.8 73 77AH R T 4 + 0 0 187 -2,-0.6 2,-0.3 1,-0.2 -1,-0.1 -0.241 69.8 11.4 -68.0 150.7 25.0 4.6 36.6 74 78 H N T 4 S+ 0 0 138 2,-0.2 -1,-0.2 1,-0.2 -2,-0.1 0.089 128.4 58.9 71.6 -24.8 24.9 8.4 36.0 75 79 H I T 4 S+ 0 0 54 -3,-0.5 -2,-0.2 -2,-0.3 -1,-0.2 0.906 95.1 53.3 -96.6 -64.3 24.9 7.7 32.3 76 80 H E < - 0 0 0 -4,-2.3 2,-0.3 -14,-0.0 -12,-0.2 -0.225 66.0-151.6 -73.6 164.3 21.8 5.6 31.5 77 81 H K E -K 63 0C 62 -14,-2.5 -14,-1.7 -4,-0.1 2,-0.6 -0.991 5.5-149.5-138.0 144.9 18.2 6.4 32.3 78 82 H I E +K 62 0C 7 -2,-0.3 2,-0.4 -16,-0.2 -16,-0.2 -0.905 18.3 179.4-120.4 104.4 15.1 4.2 33.0 79 83 H S E -K 61 0C 23 -18,-1.1 -18,-2.1 -2,-0.6 2,-0.1 -0.875 22.9-130.4-106.9 135.4 11.8 5.7 32.0 80 84 H M E -K 60 0C 59 -2,-0.4 26,-1.6 -20,-0.2 27,-0.3 -0.368 28.5-105.8 -77.3 160.2 8.5 3.8 32.5 81 85 H L E -L 105 0C 10 -22,-0.6 24,-0.2 -25,-0.4 3,-0.1 -0.589 24.9-173.1 -88.1 149.3 5.9 3.5 29.7 82 86 H E E S- 0 0 79 22,-3.1 2,-0.2 1,-0.3 23,-0.2 0.506 72.3 -6.8-115.9 -12.0 2.7 5.5 29.7 83 87 H K E -L 104 0C 88 21,-0.7 21,-2.1 -27,-0.1 2,-0.6 -0.686 56.2-138.9 175.3 130.0 1.0 3.9 26.6 84 88 H I E -L 103 0C 22 -2,-0.2 2,-0.7 19,-0.2 19,-0.2 -0.865 17.4-166.1-100.6 117.6 1.9 1.5 23.8 85 89 H Y E -L 102 0C 39 17,-2.3 17,-3.2 -2,-0.6 2,-0.3 -0.883 9.5-177.9-107.9 108.7 0.6 2.4 20.4 86 90 H I E -L 101 0C 43 -2,-0.7 15,-0.2 15,-0.2 13,-0.1 -0.762 39.3 -94.4-104.0 149.4 0.7 -0.4 17.8 87 91 H H > - 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