==== 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 30-SEP-99 1D3T . COMPND 2 MOLECULE: ALPHA-THROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR N.Y.CHIRGADZE . 290 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13223.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 177 61.0 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 26.9 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 . 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 . 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 1 0 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 6 A E > 0 0 101 0, 0.0 3,-1.4 0, 0.0 62,-0.0 0.000 360.0 360.0 360.0 131.7 -20.3 -2.8 18.7 2 7 A A T 3 + 0 0 87 1,-0.3 0, 0.0 0, 0.0 0, 0.0 0.910 360.0 27.4 -53.5 -52.8 -22.4 0.3 19.7 3 8 A D T > S+ 0 0 51 3,-0.0 3,-1.2 2,-0.0 -1,-0.3 -0.030 90.7 147.8-104.2 33.5 -25.8 -1.3 19.1 4 9 A a T < + 0 0 15 -3,-1.4 143,-0.2 1,-0.2 3,-0.1 -0.194 60.9 24.4 -62.8 155.9 -24.8 -4.9 19.8 5 10 A G T 3 S+ 0 0 0 141,-2.2 2,-0.6 1,-0.2 237,-0.5 0.473 93.7 115.9 70.0 -0.3 -27.2 -7.3 21.4 6 11 A L < - 0 0 37 -3,-1.2 -1,-0.2 140,-0.3 235,-0.1 -0.913 59.4-143.3-107.3 116.1 -30.2 -5.2 20.1 7 12 A R > > - 0 0 0 -2,-0.6 5,-2.0 1,-0.1 3,-1.4 -0.645 5.4-144.3 -81.9 125.9 -32.3 -7.1 17.6 8 13 A P T 3 5S+ 0 0 20 0, 0.0 -1,-0.1 0, 0.0 134,-0.1 0.807 101.3 43.8 -55.5 -33.0 -33.8 -5.0 14.7 9 14 A L T 3 5S+ 0 0 35 133,-0.4 31,-0.1 30,-0.3 133,-0.0 0.490 129.2 17.8 -94.2 -3.4 -37.0 -7.0 14.8 10 15 A F T < >S+ 0 0 14 -3,-1.4 5,-3.7 29,-0.1 4,-0.5 0.602 127.2 28.6-128.6 -72.7 -37.6 -7.1 18.5 11 16 A E T > 5S+ 0 0 25 -4,-0.3 3,-1.7 1,-0.2 -5,-0.1 0.959 121.6 51.4 -62.7 -50.9 -35.8 -4.7 20.9 12 17 A K T 3 - 0 0 6 -2,-0.3 3,-0.8 1,-0.1 4,-0.5 -0.434 38.5 -95.4 -79.9 159.7 -40.0 -12.8 21.4 18 23 A K T 3 S+ 0 0 159 1,-0.2 -1,-0.1 2,-0.1 3,-0.1 0.729 115.0 17.6 -43.0 -37.2 -42.2 -15.8 22.4 19 24 A T T >> S+ 0 0 27 1,-0.1 3,-1.1 2,-0.1 4,-0.9 0.404 85.7 104.4-125.0 6.9 -40.1 -17.0 25.3 20 25 A E H <> S+ 0 0 5 -3,-0.8 4,-2.0 1,-0.3 5,-0.2 0.780 76.8 68.0 -60.4 -22.1 -37.7 -14.3 26.4 21 26 A R H 3> S+ 0 0 143 -4,-0.5 4,-2.3 1,-0.2 -1,-0.3 0.902 91.9 61.1 -61.0 -40.0 -39.9 -13.8 29.4 22 27 A E H <> S+ 0 0 51 -3,-1.1 4,-0.6 2,-0.2 -1,-0.2 0.926 106.2 46.2 -50.7 -49.1 -38.9 -17.2 30.7 23 28 A L H >X S+ 0 0 0 -4,-0.9 3,-2.2 1,-0.2 4,-0.7 0.980 111.4 48.9 -59.5 -60.2 -35.3 -16.0 30.8 24 29 A L H 3< S+ 0 0 49 -4,-2.0 3,-0.5 1,-0.3 -1,-0.2 0.768 107.6 56.8 -52.1 -31.0 -36.0 -12.7 32.6 25 30 A E H 3< S+ 0 0 134 -4,-2.3 -1,-0.3 1,-0.2 -2,-0.2 0.647 99.8 58.4 -78.1 -14.9 -38.1 -14.4 35.2 26 31 A S H << S+ 0 0 17 -3,-2.2 2,-1.4 -4,-0.6 -1,-0.2 0.662 84.1 89.9 -86.1 -17.6 -35.2 -16.7 36.1 27 32 A Y < 0 0 27 -4,-0.7 -1,-0.1 -3,-0.5 135,-0.1 -0.641 360.0 360.0 -84.8 88.2 -33.1 -13.7 37.0 28 33 A I 0 0 172 -2,-1.4 -3,-0.1 0, 0.0 -2,-0.1 -0.559 360.0 360.0 -72.2 360.0 -33.9 -13.2 40.7 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 37 B I 0 0 0 0, 0.0 2,-0.4 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 131.6 -31.3 -29.0 19.5 31 38 B V B +A 222 0A 10 191,-2.9 191,-1.4 1,-0.2 143,-0.1 -0.883 360.0 0.8-105.6 134.9 -33.3 -31.7 21.3 32 39 B E S S+ 0 0 133 141,-0.6 -1,-0.2 -2,-0.4 188,-0.1 0.855 104.2 120.0 56.8 40.6 -36.7 -30.8 22.8 33 40 B G - 0 0 31 -3,-0.3 2,-0.3 153,-0.1 153,-0.2 0.074 53.6-119.9-107.7-141.5 -36.6 -27.2 21.6 34 41 B S E -B 185 0B 48 151,-1.1 151,-1.9 -3,-0.1 2,-0.1 -0.982 33.7 -73.9-165.5 158.4 -38.7 -25.2 19.2 35 42 B D E -B 184 0B 100 -2,-0.3 149,-0.2 149,-0.2 148,-0.1 -0.345 50.1-124.0 -60.8 128.8 -38.7 -23.2 16.0 36 43 B A - 0 0 7 147,-3.3 2,-0.2 59,-0.1 -1,-0.1 -0.323 24.8-113.9 -69.4 155.9 -37.0 -19.9 16.3 37 44 B E > - 0 0 66 1,-0.1 3,-1.9 -2,-0.0 4,-0.3 -0.574 45.0 -86.7 -84.4 156.6 -38.9 -16.8 15.3 38 45 B I T 3 S+ 0 0 84 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.451 117.6 12.8 -65.4 132.0 -37.7 -14.9 12.3 39 46 B G T 3 S+ 0 0 10 -2,-0.2 -30,-0.3 104,-0.1 -1,-0.3 0.509 89.9 124.3 81.8 0.8 -35.0 -12.5 13.4 40 47 B M S < S+ 0 0 4 -3,-1.9 -2,-0.1 1,-0.3 3,-0.1 0.804 83.6 23.7 -62.7 -36.3 -34.7 -14.1 16.9 41 48 B S > + 0 0 14 -4,-0.3 3,-1.9 1,-0.1 -1,-0.3 -0.514 64.7 166.6-132.6 69.8 -31.0 -14.7 16.5 42 49 B P T 3 S+ 0 0 2 0, 0.0 103,-0.8 0, 0.0 51,-0.3 0.745 81.6 55.5 -55.0 -21.7 -29.5 -12.2 14.0 43 50 B W T 3 S+ 0 0 2 101,-0.2 18,-1.4 103,-0.1 104,-0.1 0.663 78.2 115.1 -86.3 -18.8 -26.1 -13.2 15.3 44 51 B Q E < -J 60 0C 4 -3,-1.9 49,-0.9 16,-0.2 2,-0.3 -0.282 47.2-170.8 -55.4 136.7 -26.5 -16.9 14.7 45 52 B V E -JK 59 92C 0 14,-2.3 14,-1.5 47,-0.2 2,-0.4 -0.929 16.1-137.1-131.0 152.8 -24.0 -18.2 12.1 46 53 B M E -JK 58 91C 0 45,-1.8 45,-2.9 -2,-0.3 2,-0.9 -0.947 8.8-143.0-116.0 131.2 -23.6 -21.4 10.2 47 54 B L E -JK 57 90C 1 10,-2.8 9,-3.0 -2,-0.4 10,-1.0 -0.827 28.5-168.1 -92.0 107.4 -20.3 -23.1 9.5 48 55 B F E -JK 55 89C 0 41,-2.9 41,-3.4 -2,-0.9 2,-0.4 -0.851 16.4-135.3-105.7 132.9 -20.7 -24.5 6.1 49 56 B R E > -JK 54 88C 71 5,-3.3 5,-0.8 -2,-0.5 39,-0.2 -0.678 8.1-145.5 -84.2 133.8 -18.3 -27.0 4.4 50 57 B K T 5S+ 0 0 37 37,-2.2 3,-0.4 -2,-0.4 -1,-0.1 0.971 81.5 39.4 -60.5 -58.2 -17.4 -26.3 0.8 51 58 B S T 5S+ 0 0 91 36,-0.4 -1,-0.3 1,-0.4 2,-0.1 -0.936 122.0 27.5-147.6 121.1 -17.2 -29.9 -0.3 52 59 B P T 5S- 0 0 75 0, 0.0 2,-0.7 0, 0.0 -1,-0.4 0.394 101.9-128.1 -75.8 138.7 -19.0 -31.8 0.6 53 60 B Q T 5 + 0 0 58 -3,-0.4 231,-0.4 -5,-0.1 2,-0.3 -0.318 58.7 136.9 -52.3 98.8 -21.5 -29.0 1.0 54 61 B E E < -J 49 0C 75 -5,-0.8 -5,-3.3 -2,-0.7 2,-0.5 -0.997 60.8 -96.6-152.8 157.3 -22.5 -29.7 4.6 55 62 B L E +J 48 0C 33 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.588 38.5 168.6 -75.1 118.9 -23.3 -28.3 8.1 56 63 B L E - 0 0 23 -9,-3.0 2,-0.3 -2,-0.5 170,-0.3 0.842 54.1 -34.8 -98.9 -44.3 -20.2 -28.4 10.3 57 64 B b E -J 47 0C 1 -10,-1.0 -10,-2.8 168,-0.1 -1,-0.3 -0.969 54.6 -94.0-166.9 178.0 -21.0 -26.3 13.3 58 65 B G E +J 46 0C 3 170,-3.1 12,-0.4 -2,-0.3 2,-0.3 -0.635 39.0 168.0-103.0 164.9 -22.7 -23.2 14.8 59 66 B A E -J 45 0C 0 -14,-1.5 -14,-2.3 -2,-0.2 2,-0.3 -0.957 22.8-126.7-163.8 174.0 -21.1 -19.8 15.4 60 67 B S E -JL 44 68C 0 8,-2.1 8,-3.4 -2,-0.3 2,-0.7 -0.979 15.4-125.9-138.5 151.9 -21.9 -16.2 16.3 61 68 B L E + L 0 67C 0 -18,-1.4 86,-2.2 -2,-0.3 6,-0.2 -0.856 28.6 168.1 -98.6 114.9 -21.2 -12.8 14.8 62 69 B I + 0 0 12 4,-2.2 2,-0.3 -2,-0.7 5,-0.2 0.632 69.9 2.5-100.4 -17.1 -19.5 -10.5 17.3 63 70 B S S S- 0 0 23 3,-1.3 3,-0.2 85,-0.1 -1,-0.1 -0.879 87.4 -86.7-153.3-179.2 -18.5 -7.8 14.8 64 71 B D S S+ 0 0 58 -2,-0.3 74,-1.8 1,-0.2 3,-0.1 0.550 128.9 22.9 -75.8 -3.6 -18.8 -7.0 11.1 65 72 B R S S+ 0 0 57 72,-0.2 69,-2.1 1,-0.1 2,-0.4 0.321 109.5 79.5-141.5 6.1 -15.7 -9.0 10.5 66 73 B W E - M 0 133C 17 67,-0.2 -4,-2.2 -3,-0.2 -3,-1.3 -0.967 48.3-172.2-129.3 123.1 -15.3 -11.4 13.4 67 74 B V E -LM 61 132C 0 65,-2.7 65,-1.6 -2,-0.4 2,-0.5 -0.923 13.6-148.9-111.7 133.1 -17.1 -14.7 13.9 68 75 B L E +LM 60 131C 0 -8,-3.4 -8,-2.1 -2,-0.4 2,-0.3 -0.877 29.0 148.3-106.5 129.8 -16.8 -16.6 17.2 69 76 B T E - M 0 130C 0 61,-2.4 61,-1.8 -2,-0.5 -10,-0.1 -0.924 49.3 -79.2-148.7 171.4 -17.0 -20.4 17.4 70 77 B A - 0 0 0 -12,-0.4 4,-0.4 -2,-0.3 3,-0.4 -0.449 32.9-137.3 -72.3 149.1 -15.7 -23.5 19.3 71 78 B A S >> S+ 0 0 0 1,-0.2 3,-2.7 2,-0.2 4,-2.6 0.902 99.5 68.1 -74.7 -42.7 -12.2 -24.7 18.4 72 79 B H T 34 S+ 0 0 21 1,-0.3 -1,-0.2 2,-0.2 9,-0.1 0.748 92.1 65.5 -50.2 -21.3 -13.1 -28.3 18.3 73 80 B b T 34 S+ 0 0 3 -3,-0.4 -1,-0.3 1,-0.2 -2,-0.2 0.861 113.3 29.8 -69.5 -34.4 -15.1 -27.4 15.3 74 81 B L T <4 S+ 0 0 1 -3,-2.7 9,-2.0 -4,-0.4 2,-0.4 0.816 129.9 26.8 -93.8 -35.7 -12.0 -26.5 13.4 75 82 B L E < +P 82 0D 37 -4,-2.6 -1,-0.3 7,-0.2 7,-0.2 -0.984 54.0 139.1-139.0 128.4 -9.4 -28.9 15.0 76 83 B Y E > > -P 81 0D 52 5,-2.0 5,-1.8 -2,-0.4 3,-1.6 -0.472 22.7-169.1-165.5 83.5 -9.7 -32.2 16.6 77 84 B P G > 5S+ 0 0 52 0, 0.0 3,-3.0 0, 0.0 -1,-0.1 0.852 84.1 66.8 -44.0 -49.4 -6.9 -34.8 15.8 78 85 B P G 3 5S+ 0 0 66 0, 0.0 44,-0.0 0, 0.0 -2,-0.0 0.861 110.1 36.2 -44.5 -41.1 -8.8 -37.7 17.4 79 86 B W G < 5S- 0 0 186 -3,-1.6 3,-0.1 2,-0.1 -3,-0.0 -0.029 116.3-112.1-102.9 29.1 -11.5 -37.4 14.7 80 87 B D T < 5 + 0 0 157 -3,-3.0 2,-0.3 1,-0.2 -5,-0.0 0.691 68.1 149.8 49.8 25.0 -9.1 -36.5 12.0 81 88 B K E < +P 76 0D 49 -5,-1.8 -5,-2.0 -9,-0.1 -1,-0.2 -0.678 5.4 139.8 -91.0 139.5 -10.6 -33.1 11.8 82 89 B N E -P 75 0D 112 -2,-0.3 -7,-0.2 -7,-0.2 2,-0.2 -0.256 23.1-178.2-179.1 81.6 -8.5 -30.1 10.8 83 90 B F - 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