==== 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 24-MAY-04 1VZQ . COMPND 2 MOLECULE: THROMBIN HEAVY; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR K.SHAERER,M.MORGENTHALER,P.SEILER,F.DIEDERICH,D.W.BANNER,T.T . 283 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13164.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 173 61.1 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 26.5 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 . 1 0.4 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 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 31 11.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 28 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.8 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 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 16 H I 0 0 0 0, 0.0 3,-0.4 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 125.0 4.6 -8.3 19.0 2 17 H V B +A 193 0A 11 191,-2.9 191,-1.4 1,-0.2 143,-0.1 -0.808 360.0 0.5 -97.7 134.2 2.6 -11.0 20.8 3 18 H E S S+ 0 0 126 141,-0.5 -1,-0.2 -2,-0.4 188,-0.2 0.814 102.5 120.0 60.6 35.9 -0.7 -10.2 22.3 4 19 H G - 0 0 30 -3,-0.4 2,-0.3 153,-0.1 153,-0.2 -0.197 54.9-118.4-107.2-159.7 -0.7 -6.6 21.2 5 20 H S E -B 156 0B 58 151,-2.2 151,-2.4 -2,-0.1 2,-0.2 -0.906 34.9 -75.9-142.0 167.7 -3.0 -4.6 18.9 6 21 H D E -B 155 0B 105 -2,-0.3 149,-0.2 149,-0.2 148,-0.1 -0.456 50.9-124.1 -65.7 135.4 -2.9 -2.7 15.6 7 22 H A - 0 0 6 147,-3.1 2,-0.2 -2,-0.2 -1,-0.1 -0.388 23.8-114.2 -74.3 156.1 -1.2 0.7 16.0 8 23 H E > - 0 0 39 1,-0.1 3,-2.0 -2,-0.1 4,-0.3 -0.571 45.7 -81.1 -84.3 158.8 -3.1 3.8 15.0 9 24 H I T 3 S+ 0 0 83 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.366 117.0 5.5 -61.0 132.3 -1.9 5.9 12.0 10 25 H G T 3 S+ 0 0 11 55,-0.1 257,-0.3 2,-0.1 -1,-0.3 0.586 91.3 127.8 70.1 11.0 0.9 8.2 13.1 11 26 H M S < S+ 0 0 5 -3,-2.0 -2,-0.1 1,-0.3 -1,-0.1 0.784 82.6 22.3 -66.8 -31.5 1.0 6.6 16.6 12 27 H S S > S+ 0 0 11 -4,-0.3 3,-2.4 102,-0.1 -1,-0.3 -0.542 70.0 167.6-138.9 70.6 4.7 5.9 16.5 13 28 H P T 3 S+ 0 0 2 0, 0.0 103,-1.8 0, 0.0 51,-0.2 0.586 76.0 60.3 -66.8 -7.4 6.2 8.3 13.9 14 29 H W T 3 S+ 0 0 3 101,-0.2 18,-2.1 103,-0.1 2,-0.2 0.399 77.4 122.8 -95.5 -4.5 9.8 7.5 15.1 15 30 H Q E < -J 31 0C 2 -3,-2.4 49,-0.9 16,-0.2 2,-0.4 -0.434 42.7-169.0 -62.4 132.0 9.3 3.8 14.2 16 31 H V E -JK 30 63C 0 14,-2.5 14,-1.3 -2,-0.2 2,-0.5 -0.957 14.9-147.6-125.1 141.3 11.9 2.6 11.8 17 32 H M E -JK 29 62C 0 45,-2.7 45,-2.5 -2,-0.4 2,-0.7 -0.929 10.8-147.4-103.7 123.7 12.0 -0.7 9.9 18 33 H L E -JK 28 61C 0 10,-3.0 9,-2.8 -2,-0.5 10,-1.3 -0.864 24.6-165.4 -90.1 119.5 15.5 -2.1 9.2 19 34 H F E -JK 26 60C 0 41,-2.9 41,-2.5 -2,-0.7 2,-0.3 -0.926 16.4-135.6-116.0 126.0 15.0 -3.9 5.9 20 35 H R E > -JK 25 59C 78 5,-2.7 5,-1.1 -2,-0.5 39,-0.2 -0.635 10.1-148.9 -78.1 134.7 17.5 -6.4 4.4 21 36 H K T 5S+ 0 0 78 37,-2.3 3,-0.2 -2,-0.3 -1,-0.1 0.916 77.1 50.9 -70.3 -47.1 18.1 -5.8 0.6 22 36AH S T 5S+ 0 0 98 36,-0.5 -1,-0.3 1,-0.4 2,-0.2 -0.916 120.7 18.3-149.2 117.9 18.7 -9.4 -0.4 23 37 H P T 5S- 0 0 73 0, 0.0 2,-0.6 0, 0.0 -1,-0.4 0.638 104.0-123.1 -71.7 160.9 16.9 -11.4 0.4 24 38 H Q T 5 + 0 0 58 -3,-0.2 2,-0.3 -2,-0.2 230,-0.3 -0.599 57.4 130.5 -73.8 117.9 14.2 -8.8 1.1 25 39 H E E < -J 20 0C 73 -5,-1.1 -5,-2.7 -2,-0.6 2,-0.5 -0.993 64.7 -86.9-162.7 162.4 13.1 -9.3 4.6 26 40 H L E +J 19 0C 26 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.658 39.8 177.2 -75.4 122.1 12.4 -7.6 8.0 27 41 H L E - 0 0 15 -9,-2.8 2,-0.3 -2,-0.5 170,-0.2 0.849 53.4 -52.3 -94.6 -39.7 15.7 -7.5 9.8 28 42 H a E -J 18 0C 2 -10,-1.3 -10,-3.0 170,-0.1 -1,-0.4 -0.971 53.5 -86.3 178.2 174.4 14.7 -5.6 13.0 29 43 H G E +J 17 0C 2 170,-3.4 12,-0.4 -2,-0.3 2,-0.3 -0.499 41.2 166.3 -94.8 172.6 13.1 -2.5 14.5 30 44 H A E -J 16 0C 0 -14,-1.3 -14,-2.5 -2,-0.2 2,-0.3 -0.941 23.7-120.9-170.9 178.2 14.8 0.8 15.1 31 45 H S E -JL 15 39C 0 8,-2.2 8,-2.7 -2,-0.3 2,-0.6 -0.989 14.5-122.4-143.2 150.2 13.9 4.4 15.9 32 46 H L E + L 0 38C 0 -18,-2.1 86,-2.2 -2,-0.3 6,-0.2 -0.782 29.9 167.4 -90.0 120.2 14.4 7.9 14.5 33 47 H I - 0 0 23 4,-2.5 2,-0.3 -2,-0.6 5,-0.2 0.522 69.1 -9.7-111.0 -8.2 16.2 10.2 16.9 34 48 H S S S- 0 0 34 3,-1.0 3,-0.3 85,-0.1 -1,-0.3 -0.924 90.1 -76.0-168.9 179.3 17.0 13.1 14.5 35 49 H D S S+ 0 0 57 -2,-0.3 74,-2.7 1,-0.2 72,-0.1 0.676 129.1 22.0 -68.4 -10.2 16.9 13.8 10.8 36 50 H R S S+ 0 0 95 72,-0.2 69,-2.7 1,-0.1 2,-0.4 0.370 107.5 80.2-136.2 5.6 20.0 11.7 10.2 37 51 H W E - M 0 104C 11 -3,-0.3 -4,-2.5 67,-0.2 -3,-1.0 -0.962 48.1-172.7-122.9 134.7 20.4 9.3 13.1 38 52 H V E -LM 32 103C 0 65,-2.3 65,-2.4 -2,-0.4 2,-0.4 -0.973 12.3-148.5-121.8 135.1 18.7 6.0 13.8 39 53 H L E +LM 31 102C 0 -8,-2.7 -8,-2.2 -2,-0.4 2,-0.2 -0.818 29.2 145.4-104.9 137.7 19.0 4.0 17.0 40 54 H T E - M 0 101C 0 61,-2.5 61,-2.2 -2,-0.4 2,-0.3 -0.846 49.7 -72.6-152.0-173.5 18.8 0.2 17.2 41 55 H A > - 0 0 0 -12,-0.4 3,-1.3 59,-0.3 4,-0.4 -0.753 32.7-131.8 -89.8 142.8 20.2 -2.9 19.0 42 56 H A G >> S+ 0 0 0 -2,-0.3 4,-2.9 1,-0.2 3,-1.9 0.867 105.7 64.4 -58.5 -36.4 23.8 -4.0 18.3 43 57 H H G 34 S+ 0 0 20 1,-0.3 -1,-0.2 2,-0.2 156,-0.0 0.670 90.3 65.4 -64.8 -17.1 22.5 -7.6 17.9 44 58 H a G <4 S+ 0 0 0 -3,-1.3 -1,-0.3 1,-0.1 -2,-0.2 0.770 118.0 24.4 -71.5 -25.2 20.5 -6.5 14.9 45 59 H L T <4 S+ 0 0 2 -3,-1.9 9,-2.3 -4,-0.4 2,-0.4 0.717 129.6 32.8-111.4 -29.5 23.8 -5.8 13.1 46 60 H L E < +P 53 0D 37 -4,-2.9 -1,-0.3 7,-0.2 7,-0.2 -0.949 54.3 138.7-138.3 114.8 26.4 -7.9 14.8 47 60AH Y E > > -P 52 0D 54 5,-2.6 3,-1.8 -2,-0.4 5,-1.7 -0.591 23.3-171.1-153.0 87.2 26.0 -11.3 16.4 48 60BH P G > 5S+ 0 0 48 0, 0.0 3,-2.0 0, 0.0 -1,-0.1 0.771 79.3 68.4 -51.0 -35.2 28.9 -13.7 15.6 49 60CH P G 3 5S+ 0 0 67 0, 0.0 44,-0.0 0, 0.0 -2,-0.0 0.791 111.9 35.1 -57.8 -26.9 27.3 -16.9 17.0 50 60DH W G < 5S- 0 0 180 -3,-1.8 3,-0.1 2,-0.1 0, 0.0 0.153 116.8-110.9-110.6 15.9 24.8 -16.7 14.1 51 60EH D T < 5 + 0 0 155 -3,-2.0 2,-0.6 1,-0.2 -5,-0.0 0.902 64.7 154.5 53.0 45.1 27.2 -15.4 11.5 52 60FH K E < +P 47 0D 49 -5,-1.7 -5,-2.6 2,-0.0 -1,-0.2 -0.911 3.3 142.4-105.5 122.0 25.4 -12.1 11.5 53 60GH N E -P 46 0D 121 -2,-0.6 -7,-0.2 -7,-0.2 2,-0.1 -0.499 26.2-170.7-158.9 77.7 27.6 -9.1 10.5 54 60HH F - 0 0 28 -9,-2.3 2,-0.3 -10,-0.1 -2,-0.0 -0.403 5.6-155.7 -75.9 152.0 25.9 -6.6 8.4 55 60IH T > - 0 0 68 -2,-0.1 3,-2.0 28,-0.0 4,-0.4 -0.749 38.7 -90.8-117.3 168.2 27.6 -3.8 6.6 56 61 H E G > S+ 0 0 33 1,-0.3 3,-0.9 -2,-0.3 25,-0.5 0.844 122.6 51.6 -48.8 -41.6 26.1 -0.4 5.5 57 62 H N G 3 S+ 0 0 91 1,-0.2 -1,-0.3 23,-0.1 -36,-0.0 0.466 91.6 74.7 -80.7 0.8 25.2 -1.7 2.1 58 63 H D G < S+ 0 0 64 -3,-2.0 -37,-2.3 -37,-0.1 -36,-0.5 0.650 100.9 33.3 -83.6 -15.7 23.3 -4.8 3.2 59 64 H L E < -K 20 0C 1 -3,-0.9 22,-0.5 -4,-0.4 2,-0.3 -0.857 56.8-148.7-140.2 173.5 20.3 -2.9 4.4 60 65 H L E -K 19 0C 19 -41,-2.5 -41,-2.9 -2,-0.3 2,-0.4 -0.918 20.4-130.9-132.9 157.1 17.9 0.0 4.1 61 66 H V E -KN 18 79C 0 18,-2.5 18,-2.8 -2,-0.3 2,-0.5 -0.940 17.0-160.4-111.5 134.8 15.9 2.0 6.7 62 67 H R E -KN 17 78C 0 -45,-2.5 -45,-2.7 -2,-0.4 2,-0.3 -0.977 13.3-172.3-117.8 120.9 12.2 2.5 5.9 63 68 H I E +KN 16 77C 0 14,-2.9 14,-2.7 -2,-0.5 -47,-0.2 -0.855 59.1 29.9-117.8 146.5 10.6 5.3 7.9 64 69 H G S S+ 0 0 7 -49,-0.9 -1,-0.2 -2,-0.3 -48,-0.1 0.575 82.9 151.9 84.8 14.3 7.0 6.4 8.2 65 70 H K + 0 0 13 -50,-0.4 -1,-0.2 -3,-0.3 -55,-0.1 -0.337 26.3 161.3 -83.4 160.5 5.6 2.9 7.7 66 71 H H + 0 0 43 1,-0.4 88,-2.2 4,-0.1 -1,-0.2 0.445 65.9 65.1-134.2 -57.3 2.4 1.4 8.9 67 72 H S B S-Q 153 0E 19 86,-0.2 -1,-0.4 1,-0.1 86,-0.3 -0.508 73.9-143.4 -71.1 141.4 1.8 -1.7 6.6 68 73 H R S S+ 0 0 14 84,-2.5 -1,-0.1 83,-0.1 85,-0.1 0.964 90.8 20.1 -70.9 -52.3 4.5 -4.3 7.1 69 74 H T S S+ 0 0 35 83,-0.4 186,-2.3 185,-0.1 -1,-0.1 0.743 100.3 94.2 -93.9 -26.4 4.8 -5.5 3.5 70 75 H A S S- 0 0 28 82,-0.3 2,-0.9 184,-0.2 -4,-0.1 -0.329 74.8-122.8 -72.3 148.9 3.4 -2.8 1.3 71 76 H Y - 0 0 58 185,-0.1 2,-1.9 1,-0.1 -1,-0.1 -0.834 29.9-143.0 -87.4 111.7 5.4 -0.1 -0.3 72 77 H E >> - 0 0 29 -2,-0.9 4,-2.4 -5,-0.1 3,-2.2 -0.513 16.7-151.1 -85.5 77.5 3.6 2.9 1.1 73 77AH R T 34 S+ 0 0 184 -2,-1.9 4,-0.1 1,-0.3 -3,-0.0 -0.174 75.2 6.8 -48.3 131.5 3.8 5.2 -1.8 74 78 H N T 34 S+ 0 0 138 2,-0.2 -1,-0.3 1,-0.1 3,-0.1 0.484 129.8 59.5 71.0 6.2 3.8 9.0 -0.9 75 79 H I T <4 S+ 0 0 57 -3,-2.2 -2,-0.2 1,-0.2 -1,-0.1 0.634 88.3 60.1-126.8 -59.8 4.1 8.1 2.8 76 80 H E < - 0 0 3 -4,-2.4 2,-0.4 -14,-0.0 -12,-0.2 -0.335 63.8-148.2 -77.5 157.6 7.2 6.1 3.7 77 81 H K E -N 63 0C 88 -14,-2.7 -14,-2.9 -3,-0.1 2,-0.5 -0.976 5.1-149.2-123.6 136.5 10.7 7.2 3.1 78 82 H I E -N 62 0C 59 -2,-0.4 2,-0.3 -16,-0.2 -16,-0.2 -0.922 18.3-172.7-108.3 132.6 13.6 4.9 2.3 79 83 H S E -N 61 0C 15 -18,-2.8 -18,-2.5 -2,-0.5 2,-0.3 -0.938 15.5-138.1-128.3 147.9 17.0 5.8 3.4 80 84 H M - 0 0 77 -2,-0.3 26,-2.7 -20,-0.2 2,-0.4 -0.688 27.3-111.1-100.5 157.2 20.5 4.4 2.9 81 85 H L E -O 105 0C 4 -25,-0.5 24,-0.2 -22,-0.5 3,-0.1 -0.759 23.7-176.8 -93.8 132.2 23.2 4.1 5.5 82 86 H E E S- 0 0 86 22,-3.0 2,-0.3 -2,-0.4 23,-0.2 0.876 73.6 -10.4 -86.7 -46.1 26.3 6.1 5.6 83 87 H K E -O 104 0C 92 21,-1.3 21,-2.9 -27,-0.1 2,-0.4 -0.977 54.7-140.7-161.0 143.9 27.9 4.4 8.6 84 88 H I E -O 103 0C 16 -2,-0.3 2,-0.5 19,-0.2 19,-0.2 -0.849 14.3-166.9-104.9 136.3 27.1 2.0 11.4 85 89 H Y E -O 102 0C 32 17,-3.0 17,-2.9 -2,-0.4 2,-0.4 -0.964 4.9-170.0-127.6 113.3 28.5 2.6 14.9 86 90 H I E -O 101 0C 49 -2,-0.5 15,-0.2 15,-0.2 13,-0.1 -0.808 38.1 -96.9-102.2 139.9 28.3 -0.3 17.4 87 91 H H > - 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