==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-AUG-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 17-FEB-06 2CF8 . COMPND 2 MOLECULE: THROMBIN HEAVY CHAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR E.SCHWEIZER,A.HOFFMANN-ROEDER,J.A.OLSEN,U.OBST-SANDER,B.WAGN . 283 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13386.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 172 60.8 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 . 78 27.6 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 . 19 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 11.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 27 9.5 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 . 5 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 0.000 360.0 360.0 360.0 124.0 4.6 -8.3 19.0 2 17 H V B +A 193 0A 12 191,-2.7 191,-1.5 1,-0.2 143,-0.1 -0.822 360.0 1.7 -96.9 132.6 2.6 -10.9 20.9 3 18 H E S S+ 0 0 126 141,-0.5 -1,-0.2 -2,-0.4 188,-0.2 0.743 102.2 118.9 62.3 31.3 -0.8 -10.0 22.4 4 19 H G - 0 0 30 -3,-0.4 2,-0.3 189,-0.1 153,-0.2 -0.096 55.1-120.5-101.0-157.0 -0.7 -6.4 21.2 5 20 H S E -B 156 0B 57 151,-2.0 151,-2.5 -2,-0.1 2,-0.1 -0.920 35.6 -74.1-144.4 163.1 -3.0 -4.5 18.9 6 21 H D E -B 155 0B 110 -2,-0.3 149,-0.2 149,-0.2 148,-0.1 -0.441 51.1-123.0 -62.5 133.4 -2.9 -2.5 15.7 7 22 H A - 0 0 7 147,-2.9 2,-0.2 -2,-0.1 -1,-0.1 -0.385 23.4-114.7 -65.2 153.9 -1.2 0.8 16.0 8 23 H E > - 0 0 40 1,-0.1 3,-1.9 -2,-0.1 4,-0.3 -0.568 45.3 -82.9 -81.1 155.2 -3.1 4.0 15.0 9 24 H I T 3 S+ 0 0 84 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.421 116.3 6.4 -59.3 133.5 -1.8 6.0 12.1 10 25 H G T 3 S+ 0 0 11 -2,-0.1 256,-0.4 55,-0.1 -1,-0.3 0.545 91.6 124.7 69.3 13.5 1.0 8.3 13.2 11 26 H M S < S+ 0 0 6 -3,-1.9 -2,-0.1 1,-0.3 3,-0.1 0.784 84.2 23.9 -75.9 -26.2 1.1 6.8 16.7 12 27 H S > + 0 0 11 -4,-0.3 3,-2.3 1,-0.1 -1,-0.3 -0.577 69.9 164.6-136.0 67.1 4.8 5.9 16.5 13 28 H P T 3 S+ 0 0 2 0, 0.0 103,-1.6 0, 0.0 51,-0.2 0.586 75.1 59.9 -75.2 -6.2 6.3 8.3 14.0 14 29 H W T 3 S+ 0 0 2 101,-0.2 18,-1.9 103,-0.1 2,-0.1 0.441 77.9 121.1 -88.3 -5.8 9.8 7.5 15.1 15 30 H Q E < -J 31 0C 3 -3,-2.3 49,-0.8 16,-0.2 2,-0.4 -0.391 44.0-168.4 -65.2 136.9 9.4 3.8 14.3 16 31 H V E -JK 30 63C 0 14,-2.4 14,-1.2 47,-0.2 2,-0.5 -0.964 14.7-145.2-127.0 140.2 12.0 2.5 11.8 17 32 H M E -JK 29 62C 0 45,-2.8 45,-2.6 -2,-0.4 2,-0.6 -0.924 9.6-147.8-100.1 123.8 12.1 -0.7 9.8 18 33 H L E -JK 28 61C 1 10,-2.7 9,-2.7 -2,-0.5 10,-1.2 -0.871 24.7-165.2 -89.0 119.4 15.5 -2.2 9.2 19 34 H F E -JK 26 60C 0 41,-2.7 41,-2.6 -2,-0.6 2,-0.3 -0.942 16.2-135.8-119.7 119.9 15.0 -3.9 5.8 20 35 H R E > -JK 25 59C 76 5,-2.9 5,-1.0 -2,-0.5 39,-0.2 -0.593 10.8-150.8 -75.0 134.8 17.4 -6.5 4.4 21 36 H K T 5S+ 0 0 82 37,-2.2 3,-0.2 -2,-0.3 -1,-0.1 0.909 76.8 50.7 -73.1 -45.4 18.1 -5.8 0.6 22 36AH S T 5S+ 0 0 105 36,-0.4 -1,-0.3 1,-0.4 2,-0.1 -0.953 121.7 19.1-145.4 112.4 18.8 -9.4 -0.5 23 37 H P T 5S- 0 0 73 0, 0.0 2,-0.7 0, 0.0 -1,-0.4 0.740 103.8-121.2 -68.1 160.9 16.7 -11.4 0.3 24 38 H Q T 5 + 0 0 53 -3,-0.2 2,-0.3 -2,-0.1 -3,-0.2 -0.608 58.5 128.7 -74.5 111.8 14.0 -8.9 1.0 25 39 H E E < -J 20 0C 71 -5,-1.0 -5,-2.9 -2,-0.7 2,-0.5 -0.993 63.1 -91.4-160.4 161.4 13.0 -9.3 4.6 26 40 H L E +J 19 0C 30 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.654 38.1 173.2 -74.2 120.6 12.4 -7.6 8.0 27 41 H L E - 0 0 28 -9,-2.7 170,-0.3 -2,-0.5 2,-0.3 0.845 54.5 -41.9 -93.0 -46.6 15.5 -7.6 10.0 28 42 H a E -J 18 0C 1 -10,-1.2 -10,-2.7 170,-0.1 -1,-0.4 -0.969 53.3 -95.1-168.9 167.9 14.7 -5.5 13.1 29 43 H G E +J 17 0C 2 170,-2.8 12,-0.4 -2,-0.3 2,-0.3 -0.473 38.1 168.0 -89.8 175.5 13.1 -2.5 14.4 30 44 H A E -J 16 0C 0 -14,-1.2 -14,-2.4 -2,-0.2 2,-0.3 -0.924 23.0-120.8-172.7 175.8 14.9 0.8 15.1 31 45 H S E -JL 15 39C 0 8,-2.0 8,-2.3 -2,-0.3 2,-0.6 -0.970 15.3-119.6-139.3 155.0 14.0 4.4 15.9 32 46 H L E + L 0 38C 0 -18,-1.9 86,-2.2 -2,-0.3 6,-0.2 -0.853 30.4 167.5 -93.5 118.9 14.5 7.9 14.5 33 47 H I - 0 0 24 4,-2.3 2,-0.3 -2,-0.6 5,-0.2 0.536 69.1 -12.8-110.8 -9.9 16.4 10.2 16.9 34 48 H S S S- 0 0 36 3,-1.1 -1,-0.3 85,-0.1 75,-0.1 -0.932 85.4 -79.0-165.2-174.3 17.1 13.1 14.5 35 49 H D S S+ 0 0 74 -2,-0.3 74,-2.5 1,-0.2 72,-0.1 0.685 130.1 28.0 -66.4 -14.9 17.0 13.8 10.8 36 50 H R S S+ 0 0 66 72,-0.2 69,-2.8 1,-0.1 2,-0.4 0.481 109.2 73.1-125.5 -14.6 20.3 11.9 10.3 37 51 H W E - M 0 104C 13 67,-0.2 -4,-2.3 -3,-0.1 -3,-1.1 -0.928 47.4-171.6-126.8 134.9 20.5 9.3 13.1 38 52 H V E -LM 32 103C 0 65,-2.3 65,-2.5 -2,-0.4 2,-0.4 -0.975 13.3-148.5-122.8 134.2 18.8 6.0 13.8 39 53 H L E +LM 31 102C 0 -8,-2.3 -8,-2.0 -2,-0.4 2,-0.2 -0.853 29.8 143.7-104.8 137.7 19.1 3.9 17.0 40 54 H T E - M 0 101C 0 61,-2.6 61,-2.1 -2,-0.4 2,-0.3 -0.836 50.3 -72.1-151.9-174.5 18.9 0.1 17.2 41 55 H A > - 0 0 0 -12,-0.4 3,-1.3 59,-0.2 4,-0.4 -0.724 32.3-132.6 -86.3 140.4 20.3 -2.9 19.0 42 56 H A G >> S+ 0 0 0 -2,-0.3 4,-2.4 1,-0.2 3,-2.0 0.864 105.7 65.2 -55.2 -36.6 23.8 -4.0 18.2 43 57 H H G 34 S+ 0 0 21 1,-0.3 -1,-0.2 2,-0.2 177,-0.0 0.669 89.5 66.1 -66.8 -15.9 22.6 -7.6 17.8 44 58 H a G <4 S+ 0 0 2 -3,-1.3 -1,-0.3 1,-0.1 -2,-0.2 0.705 117.9 24.3 -68.8 -24.5 20.6 -6.5 14.8 45 59 H L T <4 S+ 0 0 2 -3,-2.0 9,-2.2 -4,-0.4 2,-0.4 0.651 129.0 31.3-112.4 -28.9 23.9 -5.8 13.0 46 60 H L E < +P 53 0D 38 -4,-2.4 -1,-0.3 7,-0.2 7,-0.2 -0.956 51.5 140.2-144.2 115.6 26.5 -8.0 14.7 47 60AH Y E > > -P 52 0D 56 5,-2.8 5,-1.9 -2,-0.4 3,-1.8 -0.583 22.3-172.1-153.1 84.7 26.1 -11.4 16.3 48 60BH P G > 5S+ 0 0 45 0, 0.0 3,-1.8 0, 0.0 -1,-0.1 0.792 79.1 68.3 -53.3 -34.7 29.1 -13.7 15.5 49 60CH P G 3 5S+ 0 0 67 0, 0.0 44,-0.0 0, 0.0 43,-0.0 0.806 112.2 33.7 -57.5 -27.0 27.6 -16.9 17.0 50 60DH W G < 5S- 0 0 196 -3,-1.8 3,-0.1 2,-0.1 0, 0.0 0.136 118.5-110.3-108.5 14.6 25.0 -16.9 14.2 51 60EH D T < 5 + 0 0 149 -3,-1.8 2,-0.6 1,-0.2 -5,-0.0 0.850 64.3 155.9 56.1 41.9 27.4 -15.4 11.6 52 60FH K E < +P 47 0D 49 -5,-1.9 -5,-2.8 2,-0.0 -1,-0.2 -0.867 3.8 142.7-101.0 120.1 25.6 -12.1 11.5 53 60GH N E -P 46 0D 121 -2,-0.6 -7,-0.2 -7,-0.2 -8,-0.1 -0.494 27.1-167.7-159.1 76.1 27.7 -9.2 10.4 54 60HH F - 0 0 30 -9,-2.2 2,-0.2 -2,-0.1 -9,-0.0 -0.316 6.0-152.1 -73.4 148.9 25.8 -6.7 8.3 55 60IH T > - 0 0 66 1,-0.1 3,-1.1 -2,-0.0 4,-0.4 -0.668 34.9-100.3-106.7 171.8 27.6 -3.9 6.4 56 61 H E G > S+ 0 0 34 1,-0.2 3,-1.1 -2,-0.2 25,-0.5 0.889 121.6 55.0 -60.7 -39.7 26.1 -0.6 5.5 57 62 H N G 3 S+ 0 0 102 1,-0.2 -1,-0.2 23,-0.1 -36,-0.0 0.569 95.2 70.5 -72.7 -10.4 25.3 -1.7 1.9 58 63 H D G < S+ 0 0 63 -3,-1.1 -37,-2.2 -37,-0.1 -36,-0.4 0.670 100.7 36.5 -78.4 -19.0 23.3 -4.7 3.1 59 64 H L E < -K 20 0C 1 -3,-1.1 22,-0.5 -4,-0.4 2,-0.3 -0.893 57.9-149.8-139.3 163.0 20.3 -2.9 4.5 60 65 H L E -KN 19 80C 18 -41,-2.6 -41,-2.7 -2,-0.3 2,-0.5 -0.868 19.4-130.1-124.7 158.8 17.9 -0.0 4.1 61 66 H V E -KN 18 79C 0 18,-2.6 18,-3.1 -2,-0.3 2,-0.5 -0.965 18.0-162.3-107.9 127.9 16.0 2.0 6.6 62 67 H R E -KN 17 78C 0 -45,-2.6 -45,-2.8 -2,-0.5 2,-0.3 -0.973 13.0-173.8-116.4 120.4 12.2 2.5 6.0 63 68 H I E +KN 16 77C 0 14,-2.9 14,-2.6 -2,-0.5 -47,-0.2 -0.870 57.8 29.3-121.6 144.6 10.7 5.3 7.9 64 69 H G S S+ 0 0 8 -49,-0.8 -1,-0.2 -2,-0.3 2,-0.1 0.620 82.7 152.4 84.2 16.8 7.0 6.4 8.2 65 70 H K + 0 0 14 -50,-0.4 -1,-0.2 -3,-0.2 -55,-0.1 -0.375 26.5 160.7 -85.1 159.4 5.5 2.9 7.7 66 71 H H + 0 0 42 1,-0.3 88,-2.1 4,-0.1 -1,-0.1 0.448 66.3 65.9-134.0 -60.4 2.3 1.4 8.9 67 72 H S B S-Q 153 0E 18 86,-0.2 -1,-0.3 1,-0.1 86,-0.3 -0.443 73.7-143.6 -61.5 138.1 1.8 -1.6 6.7 68 73 H R S S+ 0 0 34 84,-2.7 -1,-0.1 83,-0.2 85,-0.1 0.955 90.9 19.8 -65.6 -53.2 4.4 -4.3 7.1 69 74 H T S S+ 0 0 48 83,-0.4 185,-2.9 184,-0.1 -1,-0.1 0.682 99.7 94.4-100.6 -23.1 4.7 -5.5 3.5 70 75 H R S S- 0 0 27 82,-0.3 2,-0.9 183,-0.2 -4,-0.1 -0.436 74.4-122.1 -77.2 148.0 3.4 -2.7 1.3 71 76 H Y - 0 0 59 184,-0.2 2,-2.0 -2,-0.1 -1,-0.1 -0.823 30.7-143.4 -82.7 109.9 5.4 -0.0 -0.4 72 77 H E >> - 0 0 29 -2,-0.9 4,-2.2 -5,-0.1 3,-2.0 -0.514 17.4-149.8 -89.2 76.9 3.6 2.9 1.1 73 77AH R T 34 S+ 0 0 185 -2,-2.0 4,-0.1 1,-0.3 -1,-0.0 -0.139 76.2 7.3 -50.7 130.4 3.7 5.3 -1.9 74 78 H N T 34 S+ 0 0 140 2,-0.2 -1,-0.3 1,-0.1 3,-0.1 0.535 130.1 58.9 66.7 9.1 3.8 9.0 -0.9 75 79 H I T <4 S+ 0 0 57 -3,-2.0 -2,-0.2 1,-0.2 39,-0.1 0.624 87.8 59.6-129.0 -63.1 4.2 8.2 2.9 76 80 H E < - 0 0 3 -4,-2.2 2,-0.4 -14,-0.0 -1,-0.2 -0.405 64.7-148.3 -76.1 156.0 7.2 6.1 3.7 77 81 H K E -N 63 0C 87 -14,-2.6 -14,-2.9 -2,-0.1 2,-0.5 -0.982 4.3-147.7-123.2 136.1 10.8 7.2 3.1 78 82 H I E -N 62 0C 56 -2,-0.4 2,-0.3 -16,-0.2 -16,-0.2 -0.918 18.5-172.2-108.3 129.2 13.6 4.9 2.3 79 83 H S E -N 61 0C 16 -18,-3.1 -18,-2.6 -2,-0.5 2,-0.3 -0.912 15.1-138.2-123.4 146.0 17.1 5.8 3.5 80 84 H M E -N 60 0C 83 -2,-0.3 26,-2.5 -20,-0.2 2,-0.4 -0.685 27.6-110.9 -95.5 155.2 20.6 4.4 2.8 81 85 H L E -O 105 0C 3 -22,-0.5 24,-0.2 -25,-0.5 3,-0.1 -0.747 25.0-177.7 -91.3 130.4 23.2 4.0 5.5 82 86 H E E S- 0 0 85 22,-3.0 2,-0.3 -2,-0.4 23,-0.2 0.887 74.0 -8.7 -83.1 -49.6 26.4 6.1 5.5 83 87 H K E -O 104 0C 104 21,-1.4 21,-2.7 -27,-0.1 2,-0.4 -0.993 54.9-143.0-155.8 143.9 27.9 4.4 8.6 84 88 H I E -O 103 0C 18 -2,-0.3 2,-0.4 19,-0.2 19,-0.2 -0.883 13.6-166.3-104.9 138.8 27.1 2.0 11.4 85 89 H Y E -O 102 0C 33 17,-3.0 17,-2.7 -2,-0.4 2,-0.3 -0.971 5.1-169.7-128.7 111.0 28.5 2.5 14.9 86 90 H I E -O 101 0C 48 -2,-0.4 15,-0.2 15,-0.2 13,-0.1 -0.803 38.6 -96.6 -98.4 141.5 28.3 -0.4 17.3 87 91 H H > - 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