==== 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 2BVS . COMPND 2 MOLECULE: ALPHA THROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR T.NEUMANN,H.-D.JUNKER,O.KEIL,K.BURKERT,H.OTTLEBEN,J.GAMER,R. . 289 6 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13411.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 173 59.9 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 . 76 26.3 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 . 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 . 22 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 30 10.4 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 . 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 1 2 0 0 1 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 . 4 4 0 4 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 16 H I 0 0 0 0, 0.0 2,-0.4 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 127.7 24.6 -8.4 16.5 2 17 H V B +A 194 0A 9 192,-2.9 192,-1.5 1,-0.2 143,-0.1 -0.839 360.0 2.2-102.1 135.1 26.7 -11.0 14.6 3 18 H E S S+ 0 0 124 141,-0.5 -1,-0.2 -2,-0.4 189,-0.2 0.787 102.8 121.9 63.2 30.5 30.1 -10.0 13.1 4 19 H G - 0 0 29 -3,-0.4 2,-0.3 154,-0.1 154,-0.2 -0.178 53.3-124.0-103.6-160.4 29.9 -6.5 14.5 5 20 H S E -B 157 0B 62 152,-2.1 152,-2.4 -2,-0.1 2,-0.1 -0.925 35.3 -73.8-144.1 167.3 32.1 -4.5 16.8 6 21 H D E -B 156 0B 105 -2,-0.3 150,-0.2 150,-0.2 149,-0.1 -0.416 51.7-122.6 -64.0 134.1 31.9 -2.6 20.1 7 22 H A - 0 0 6 148,-2.9 2,-0.2 -2,-0.1 -1,-0.1 -0.394 25.1-114.4 -73.8 156.1 30.1 0.7 19.7 8 23 H E > - 0 0 41 1,-0.1 3,-2.0 -2,-0.1 4,-0.3 -0.524 46.3 -80.1 -85.3 160.4 32.0 3.8 20.7 9 24 H I T 3 S+ 0 0 86 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.418 117.5 4.2 -62.5 130.3 30.8 5.9 23.7 10 25 H G T 3 S+ 0 0 12 -2,-0.1 265,-0.3 55,-0.1 -1,-0.3 0.615 91.5 128.3 69.9 14.5 27.8 8.0 22.6 11 26 H M S < S+ 0 0 10 -3,-2.0 -2,-0.1 1,-0.3 262,-0.1 0.794 83.0 22.4 -71.2 -30.2 27.9 6.5 19.1 12 27 H S S > S+ 0 0 12 -4,-0.3 3,-2.2 102,-0.1 -1,-0.3 -0.572 70.8 167.0-136.7 68.5 24.2 5.7 19.1 13 28 H P T 3 S+ 0 0 2 0, 0.0 103,-1.7 0, 0.0 51,-0.2 0.568 75.4 60.5 -64.4 -8.5 22.6 8.1 21.7 14 29 H W T 3 S+ 0 0 2 101,-0.2 18,-2.2 103,-0.1 104,-0.1 0.427 77.1 121.0 -94.4 -3.3 19.1 7.2 20.5 15 30 H Q E < -J 31 0C 3 -3,-2.2 49,-0.9 16,-0.2 2,-0.4 -0.409 43.3-170.5 -65.6 133.5 19.6 3.6 21.3 16 31 H V E -JK 30 63C 0 14,-2.5 14,-1.3 47,-0.2 2,-0.5 -0.962 15.8-144.0-127.8 144.6 17.0 2.3 23.8 17 32 H M E -JK 29 62C 0 45,-2.4 45,-2.5 -2,-0.4 2,-0.7 -0.939 10.5-145.1-109.0 125.2 16.8 -1.0 25.7 18 33 H L E -JK 28 61C 2 10,-3.0 9,-2.6 -2,-0.5 10,-1.2 -0.835 26.5-165.8 -88.7 117.5 13.3 -2.5 26.3 19 34 H F E -JK 26 60C 2 41,-3.0 41,-2.1 -2,-0.7 2,-0.4 -0.918 17.3-135.6-115.1 129.0 13.7 -4.1 29.7 20 35 H R E > -JK 25 59C 83 5,-2.7 5,-1.0 -2,-0.4 39,-0.2 -0.658 11.8-147.0 -80.6 132.0 11.3 -6.6 31.3 21 36 H K T 5S+ 0 0 37 37,-2.3 3,-0.3 -2,-0.4 -1,-0.1 0.945 78.2 48.0 -64.5 -51.6 10.6 -5.8 34.9 22 37 H S T 5S+ 0 0 98 1,-0.4 -1,-0.3 36,-0.4 2,-0.1 -0.918 121.6 20.5-147.5 117.1 10.2 -9.4 36.2 23 37AH P T 5S- 0 0 79 0, 0.0 2,-0.6 0, 0.0 -1,-0.4 0.522 103.1-126.5 -73.7 149.0 12.2 -11.4 35.5 24 38 H Q T 5 + 0 0 40 -3,-0.3 232,-0.4 -2,-0.1 2,-0.3 -0.494 55.8 135.2 -65.5 110.1 14.7 -8.6 34.7 25 39 H E E < -J 20 0C 66 -5,-1.0 -5,-2.7 -2,-0.6 2,-0.5 -0.984 60.4 -93.0-154.7 161.6 15.8 -9.3 31.2 26 40 H L E +J 19 0C 31 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.668 39.1 170.6 -79.6 125.0 16.6 -7.8 27.8 27 41 H L E - 0 0 27 -9,-2.6 2,-0.3 -2,-0.5 171,-0.2 0.849 54.7 -38.7-100.2 -49.9 13.5 -7.9 25.5 28 42 H a E -J 18 0C 5 -10,-1.2 -10,-3.0 171,-0.1 -1,-0.4 -0.958 53.8 -95.5-164.3 177.6 14.4 -5.8 22.5 29 43 H G E +J 17 0C 1 171,-3.2 12,-0.4 -2,-0.3 2,-0.3 -0.465 38.3 169.3 -97.9 174.8 16.0 -2.7 21.2 30 44 H A E -J 16 0C 0 -14,-1.3 -14,-2.5 -2,-0.2 2,-0.3 -0.932 23.0-120.1-170.3 177.9 14.2 0.5 20.4 31 45 H S E -JL 15 39C 0 8,-2.3 8,-2.8 -2,-0.3 2,-0.6 -0.989 14.0-123.6-141.1 149.2 15.0 4.1 19.6 32 46 H L E + L 0 38C 0 -18,-2.2 86,-2.2 -2,-0.3 6,-0.2 -0.792 29.4 167.6 -91.1 120.6 14.5 7.6 21.0 33 47 H I - 0 0 24 4,-2.4 2,-0.3 -2,-0.6 5,-0.2 0.500 69.5 -7.0-110.5 -6.6 12.7 9.9 18.6 34 48 H S S S- 0 0 32 3,-1.1 3,-0.3 85,-0.1 -1,-0.3 -0.937 88.7 -78.9-168.6 177.6 11.8 12.8 21.0 35 49 H D S S+ 0 0 79 -2,-0.3 74,-2.6 1,-0.2 72,-0.1 0.631 129.4 22.5 -67.2 -10.9 12.0 13.5 24.7 36 50 H R S S+ 0 0 71 72,-0.2 69,-2.7 1,-0.1 2,-0.4 0.394 108.5 79.5-136.1 3.6 8.9 11.4 25.3 37 51 H W E - M 0 104C 16 -3,-0.3 -4,-2.4 67,-0.2 -3,-1.1 -0.962 48.0-173.3-124.0 133.4 8.5 9.0 22.4 38 52 H V E -LM 32 103C 0 65,-2.4 65,-2.5 -2,-0.4 2,-0.4 -0.970 12.4-149.1-122.7 134.8 10.3 5.7 21.8 39 53 H L E +LM 31 102C 0 -8,-2.8 -8,-2.3 -2,-0.4 2,-0.2 -0.834 29.4 144.9-105.3 138.6 10.0 3.7 18.5 40 54 H T E - M 0 101C 0 61,-2.4 61,-2.2 -2,-0.4 2,-0.3 -0.862 50.0 -70.8-153.8-173.7 10.2 -0.2 18.4 41 55 H A > - 0 0 0 -12,-0.4 3,-1.3 -2,-0.2 4,-0.4 -0.722 32.7-134.0 -90.9 141.1 8.9 -3.3 16.6 42 56 H A G >> S+ 0 0 0 -2,-0.3 4,-2.8 1,-0.3 3,-1.9 0.883 104.3 62.8 -59.7 -38.8 5.3 -4.3 17.3 43 57 H H G 34 S+ 0 0 25 1,-0.3 -1,-0.3 2,-0.2 157,-0.0 0.665 91.5 66.6 -63.5 -15.6 6.4 -8.0 17.7 44 58 H a G <4 S+ 0 0 2 -3,-1.3 -1,-0.3 1,-0.1 -2,-0.2 0.744 117.4 24.3 -73.7 -23.2 8.5 -6.9 20.8 45 59 H L T <4 S+ 0 0 3 -3,-1.9 9,-2.2 -4,-0.4 2,-0.4 0.702 128.9 34.8-111.6 -30.8 5.2 -6.1 22.6 46 60 H L E < +P 53 0D 27 -4,-2.8 -1,-0.3 7,-0.2 7,-0.2 -0.962 52.2 137.2-138.2 119.4 2.6 -8.2 20.9 47 60AH Y E > > -P 52 0D 54 5,-3.1 3,-1.9 -2,-0.4 5,-1.7 -0.494 22.4-172.0-158.8 82.1 2.8 -11.7 19.4 48 60BH P G > 5S+ 0 0 45 0, 0.0 3,-2.2 0, 0.0 -1,-0.1 0.757 79.9 68.4 -45.6 -38.9 -0.2 -14.0 20.3 49 60CH P G 3 5S+ 0 0 67 0, 0.0 44,-0.0 0, 0.0 43,-0.0 0.820 110.6 36.1 -56.9 -28.6 1.3 -17.2 18.8 50 60DH W G < 5S- 0 0 194 -3,-1.9 3,-0.1 2,-0.1 0, 0.0 0.109 119.6-108.1-108.7 18.7 3.9 -17.1 21.7 51 60EH D T < 5 + 0 0 155 -3,-2.2 2,-0.6 1,-0.2 -5,-0.0 0.849 68.6 151.7 57.9 37.2 1.5 -15.7 24.3 52 60FH K E < +P 47 0D 52 -5,-1.7 -5,-3.1 2,-0.0 -1,-0.2 -0.890 5.1 137.4-104.9 120.6 3.2 -12.4 24.2 53 60GH N E -P 46 0D 119 -2,-0.6 -7,-0.2 -7,-0.2 2,-0.1 -0.487 31.0-166.4-159.7 78.4 1.1 -9.3 25.0 54 60HH F - 0 0 26 -9,-2.2 2,-0.2 -10,-0.1 -2,-0.0 -0.372 5.5-150.6 -72.8 147.2 2.9 -6.9 27.3 55 60IH T >> - 0 0 58 -2,-0.1 3,-1.7 1,-0.1 4,-0.6 -0.687 35.2 -96.9-109.2 167.2 1.2 -4.0 29.1 56 61 H E G >4 S+ 0 0 37 1,-0.3 3,-1.2 -2,-0.2 25,-0.4 0.887 121.7 54.3 -50.8 -45.2 2.7 -0.7 30.1 57 62 H N G 34 S+ 0 0 101 1,-0.2 -1,-0.3 23,-0.1 -36,-0.0 0.562 96.7 65.6 -70.4 -8.8 3.5 -1.9 33.6 58 63 H D G <4 S+ 0 0 66 -3,-1.7 -37,-2.3 -37,-0.1 -36,-0.4 0.673 102.1 53.7 -85.5 -16.5 5.4 -5.0 32.6 59 64 H L E << -K 20 0C 2 -3,-1.2 22,-0.5 -4,-0.6 2,-0.3 -0.743 54.0-165.9-124.0 167.5 8.2 -3.0 31.0 60 65 H L E -KN 19 80C 2 -41,-2.1 -41,-3.0 -2,-0.2 2,-0.5 -0.948 19.0-135.3-141.3 155.6 10.8 -0.3 31.4 61 66 H V E -KN 18 79C 0 18,-2.4 18,-3.0 -2,-0.3 2,-0.6 -0.971 12.9-159.7-117.8 129.7 12.9 1.7 28.9 62 67 H R E -KN 17 78C 0 -45,-2.5 -45,-2.4 -2,-0.5 2,-0.3 -0.957 14.3-172.4-114.0 119.6 16.6 2.2 29.6 63 68 H I E +KN 16 77C 0 14,-3.1 14,-2.5 -2,-0.6 -47,-0.2 -0.828 58.5 28.1-114.9 147.6 18.2 5.1 27.7 64 69 H G S S+ 0 0 7 -49,-0.9 -1,-0.2 -2,-0.3 -48,-0.1 0.628 83.0 152.5 82.6 15.6 21.8 6.2 27.3 65 70 H K + 0 0 14 -50,-0.4 -1,-0.2 -3,-0.3 -55,-0.1 -0.352 27.1 161.7 -83.4 158.6 23.3 2.7 27.9 66 71 H H + 0 0 40 1,-0.3 89,-2.2 4,-0.2 -1,-0.1 0.439 65.9 67.4-132.7 -59.4 26.5 1.2 26.7 67 72 H S B S-Q 154 0E 1 87,-0.2 -1,-0.3 1,-0.1 87,-0.3 -0.442 72.8-145.2 -68.3 140.1 27.1 -1.8 28.9 68 73 H R S S+ 0 0 28 85,-2.5 -1,-0.1 84,-0.1 86,-0.1 0.969 88.6 19.1 -71.3 -55.3 24.5 -4.5 28.4 69 74 H T S S+ 0 0 32 84,-0.4 188,-3.0 187,-0.1 2,-0.2 0.653 102.9 90.2 -94.8 -18.3 24.0 -5.9 32.0 70 75 H R S S- 0 0 121 83,-0.3 2,-0.9 186,-0.2 -4,-0.2 -0.493 76.1-119.0 -86.6 151.7 25.3 -3.2 34.3 71 76 H Y - 0 0 34 -2,-0.2 2,-1.9 187,-0.1 -1,-0.1 -0.787 28.0-145.8 -85.3 109.7 23.4 -0.4 35.9 72 77 H E >> - 0 0 13 -2,-0.9 4,-2.3 -5,-0.2 3,-2.1 -0.524 17.2-152.0 -84.8 78.4 25.2 2.6 34.5 73 77AH R T 34 S+ 0 0 181 -2,-1.9 4,-0.1 1,-0.3 -3,-0.0 -0.161 75.0 8.2 -51.0 132.4 24.9 5.0 37.4 74 78 H N T 34 S+ 0 0 132 2,-0.2 -1,-0.3 1,-0.1 3,-0.1 0.465 129.7 59.0 72.5 3.5 24.9 8.7 36.5 75 79 H I T <4 S+ 0 0 59 -3,-2.1 -2,-0.2 1,-0.2 39,-0.1 0.675 89.8 56.0-124.2 -62.6 24.7 7.9 32.8 76 80 H E < - 0 0 0 -4,-2.3 2,-0.4 -14,-0.0 -2,-0.2 -0.385 65.4-148.6 -76.9 157.0 21.7 5.8 31.8 77 81 H K E -N 63 0C 72 -14,-2.5 -14,-3.1 -2,-0.1 2,-0.5 -0.995 5.0-148.0-127.6 132.2 18.1 7.0 32.5 78 82 H I E -N 62 0C 10 -2,-0.4 2,-0.3 -16,-0.2 -16,-0.2 -0.893 17.8-169.1-105.2 126.5 15.3 4.6 33.2 79 83 H S E -N 61 0C 14 -18,-3.0 -18,-2.4 -2,-0.5 2,-0.2 -0.888 15.4-135.2-119.9 146.9 11.8 5.6 32.1 80 84 H M E -N 60 0C 68 -2,-0.3 26,-2.4 -20,-0.2 2,-0.4 -0.636 28.4-113.5 -94.1 154.6 8.4 4.2 32.8 81 85 H L E -O 105 0C 3 -22,-0.5 24,-0.2 -25,-0.4 3,-0.1 -0.756 23.9-175.9 -94.7 133.4 5.8 3.8 30.0 82 86 H E E S- 0 0 86 22,-3.3 2,-0.3 -2,-0.4 23,-0.2 0.850 72.8 -7.8 -89.6 -41.9 2.6 5.8 30.0 83 87 H K E -O 104 0C 98 21,-1.4 21,-2.7 -27,-0.1 2,-0.4 -0.980 55.6-141.5-160.6 144.2 1.0 4.1 26.9 84 88 H I E -O 103 0C 19 -2,-0.3 2,-0.5 19,-0.2 19,-0.2 -0.875 14.3-166.7-106.7 137.0 1.8 1.6 24.2 85 89 H Y E -O 102 0C 34 17,-2.9 17,-2.8 -2,-0.4 2,-0.4 -0.967 4.0-170.7-127.9 114.1 0.5 2.2 20.6 86 90 H I E -O 101 0C 49 -2,-0.5 15,-0.2 15,-0.2 13,-0.1 -0.826 38.8 -96.4-103.4 142.4 0.7 -0.7 18.2 87 91 H H > - 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