==== 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 1D3Q . 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) . 13221.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 182 62.8 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 . 76 26.2 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 . 23 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 35 12.1 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 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 . 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 6 A E > 0 0 108 0, 0.0 3,-1.0 0, 0.0 62,-0.0 0.000 360.0 360.0 360.0 148.6 -20.4 -2.6 18.9 2 7 A A T 3 + 0 0 86 1,-0.3 0, 0.0 0, 0.0 0, 0.0 0.931 360.0 23.6 -58.6 -53.4 -22.6 0.4 19.6 3 8 A D T > S+ 0 0 47 3,-0.0 3,-1.5 2,-0.0 -1,-0.3 -0.051 88.3 152.6-107.0 33.3 -25.9 -1.4 19.2 4 9 A a T < + 0 0 15 -3,-1.0 143,-0.2 1,-0.2 3,-0.1 -0.186 64.4 18.8 -59.9 155.2 -24.8 -4.9 19.9 5 10 A G T 3 S+ 0 0 0 141,-2.7 2,-0.7 236,-0.2 237,-0.5 0.432 92.7 115.7 67.3 -2.6 -27.4 -7.3 21.3 6 11 A L < - 0 0 39 -3,-1.5 -1,-0.2 140,-0.3 235,-0.1 -0.909 60.6-141.8-102.6 116.4 -30.3 -5.1 20.2 7 12 A R > > - 0 0 0 -2,-0.7 3,-1.8 1,-0.1 5,-1.8 -0.664 4.4-142.1 -82.9 123.9 -32.4 -7.1 17.7 8 13 A P T 3 5S+ 0 0 15 0, 0.0 -1,-0.1 0, 0.0 134,-0.1 0.856 101.3 43.3 -48.6 -44.4 -33.8 -5.0 14.7 9 14 A L T 3 5S+ 0 0 34 133,-0.5 31,-0.1 30,-0.3 133,-0.1 0.490 130.2 18.5 -86.2 -1.4 -37.1 -7.0 14.7 10 15 A F T X>>S+ 0 0 13 -3,-1.8 5,-3.1 29,-0.1 3,-0.8 0.591 127.0 29.8-128.1 -73.0 -37.6 -7.1 18.5 11 16 A E G >45S+ 0 0 24 -4,-0.3 3,-1.3 1,-0.3 -5,-0.1 0.933 119.1 54.2 -61.3 -47.3 -35.8 -4.7 20.8 12 17 A K G 34 - 0 0 9 -2,-0.2 3,-0.6 1,-0.1 4,-0.4 -0.495 37.7 -93.2 -91.2 165.1 -40.1 -12.9 21.4 18 23 A K T 3 S+ 0 0 158 1,-0.2 -1,-0.1 -2,-0.2 3,-0.1 0.741 116.6 15.9 -45.1 -35.3 -42.3 -15.9 22.2 19 24 A T T >> S+ 0 0 24 2,-0.1 3,-1.4 1,-0.1 4,-0.8 0.391 85.7 105.4-127.9 5.4 -40.1 -17.1 25.2 20 25 A E H <> S+ 0 0 3 -3,-0.6 4,-2.2 1,-0.3 5,-0.1 0.702 75.8 68.4 -62.5 -17.6 -37.8 -14.4 26.4 21 26 A R H 3> S+ 0 0 142 -4,-0.4 4,-3.1 1,-0.2 -1,-0.3 0.856 92.5 60.6 -66.9 -33.9 -40.0 -13.8 29.5 22 27 A E H <> S+ 0 0 50 -3,-1.4 4,-0.7 2,-0.2 142,-0.2 0.938 106.4 45.0 -58.3 -47.4 -38.9 -17.3 30.7 23 28 A L H >X S+ 0 0 0 -4,-0.8 3,-2.2 1,-0.2 4,-0.8 0.991 114.4 48.3 -58.6 -60.6 -35.3 -16.1 30.7 24 29 A L H >< S+ 0 0 45 -4,-2.2 3,-0.9 1,-0.3 -2,-0.2 0.828 107.3 54.7 -49.2 -41.8 -36.2 -12.9 32.5 25 30 A E H 3< S+ 0 0 134 -4,-3.1 -1,-0.3 1,-0.2 -2,-0.2 0.634 101.8 60.0 -71.5 -11.7 -38.3 -14.5 35.1 26 31 A S H << S+ 0 0 18 -3,-2.2 2,-1.6 -4,-0.7 -1,-0.2 0.728 82.8 88.8 -85.5 -22.3 -35.5 -16.8 36.1 27 32 A Y << 0 0 27 -3,-0.9 -1,-0.1 -4,-0.8 135,-0.0 -0.592 360.0 360.0 -80.5 87.8 -33.3 -13.8 37.0 28 33 A I 0 0 173 -2,-1.6 -2,-0.1 0, 0.0 -3,-0.1 -0.472 360.0 360.0 -62.8 360.0 -34.2 -13.3 40.6 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 1 0, 0.0 3,-0.5 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 123.1 -31.3 -29.0 19.4 31 38 B V B -A 222 0A 9 191,-3.0 191,-1.5 1,-0.2 143,-0.1 -0.787 360.0 -2.5 -94.5 128.3 -33.1 -31.7 21.3 32 39 B E S S+ 0 0 128 141,-0.6 -1,-0.2 -2,-0.5 188,-0.1 0.739 102.4 123.3 66.0 26.2 -36.6 -30.9 22.7 33 40 B G - 0 0 29 -3,-0.5 2,-0.3 189,-0.1 153,-0.2 0.254 52.3-126.3 -91.9-142.3 -36.5 -27.2 21.5 34 41 B S E -B 185 0B 50 151,-1.3 151,-2.0 -3,-0.0 2,-0.2 -0.960 37.0 -68.0-164.4 164.3 -38.9 -25.4 19.2 35 42 B D E -B 184 0B 105 -2,-0.3 149,-0.2 149,-0.2 148,-0.1 -0.409 50.6-124.3 -65.7 130.3 -38.8 -23.3 16.0 36 43 B A - 0 0 5 147,-3.2 2,-0.2 -2,-0.2 -1,-0.1 -0.377 26.5-112.0 -70.7 151.6 -37.0 -20.0 16.3 37 44 B E > - 0 0 65 1,-0.1 3,-2.2 -2,-0.1 4,-0.3 -0.534 45.6 -85.0 -80.5 153.4 -38.9 -16.8 15.3 38 45 B I T 3 S+ 0 0 90 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.334 117.3 8.0 -57.5 135.6 -37.7 -15.0 12.2 39 46 B G T 3 S+ 0 0 12 2,-0.1 -30,-0.3 55,-0.1 -1,-0.3 0.611 90.9 127.4 68.0 11.7 -35.0 -12.6 13.2 40 47 B M S < S+ 0 0 5 -3,-2.2 -2,-0.1 1,-0.3 3,-0.1 0.859 81.7 25.1 -67.7 -40.2 -34.9 -14.1 16.8 41 48 B S > + 0 0 13 -4,-0.3 3,-1.9 1,-0.1 -1,-0.3 -0.623 67.9 168.9-127.1 73.8 -31.1 -14.7 16.7 42 49 B P T 3 S+ 0 0 2 0, 0.0 103,-0.8 0, 0.0 51,-0.3 0.742 78.7 57.3 -56.4 -25.0 -29.6 -12.3 14.2 43 50 B W T 3 S+ 0 0 2 101,-0.2 18,-2.0 -3,-0.1 104,-0.1 0.626 79.2 117.3 -82.7 -15.2 -26.1 -13.2 15.4 44 51 B Q E < -J 60 0C 5 -3,-1.9 49,-0.9 16,-0.2 2,-0.3 -0.228 44.0-172.7 -56.9 141.9 -26.5 -16.9 14.6 45 52 B V E -JK 59 92C 0 14,-1.8 14,-1.1 47,-0.2 2,-0.4 -0.891 17.3-137.6-134.3 160.8 -24.1 -18.2 12.1 46 53 B M E -JK 58 91C 0 45,-1.5 45,-2.2 -2,-0.3 2,-1.0 -0.990 11.5-140.6-124.5 129.2 -23.7 -21.6 10.2 47 54 B L E -JK 57 90C 0 10,-3.4 9,-3.8 -2,-0.4 10,-0.9 -0.786 28.8-167.5 -92.3 102.1 -20.3 -23.2 9.6 48 55 B F E -JK 55 89C 0 41,-2.4 41,-2.9 -2,-1.0 2,-0.4 -0.804 15.9-136.8-100.7 126.6 -20.6 -24.6 6.1 49 56 B R E > -JK 54 88C 74 5,-3.3 5,-1.1 -2,-0.5 39,-0.2 -0.630 8.3-146.6 -80.4 129.9 -18.2 -27.1 4.5 50 57 B K T 5S+ 0 0 33 37,-1.8 3,-0.2 -2,-0.4 -1,-0.1 0.991 80.4 43.7 -57.0 -69.3 -17.3 -26.3 0.9 51 58 B S T 5S+ 0 0 97 1,-0.4 -1,-0.2 36,-0.4 2,-0.1 -0.964 123.1 22.9-135.8 121.2 -17.0 -30.0 -0.3 52 59 B P T 5S- 0 0 79 0, 0.0 2,-0.4 0, 0.0 -1,-0.4 0.481 103.1-125.7 -75.0 144.8 -18.9 -31.9 0.5 53 60 B Q T 5 + 0 0 60 -3,-0.2 231,-0.4 -2,-0.1 2,-0.3 -0.404 58.0 136.9 -57.1 110.1 -21.4 -29.0 1.1 54 61 B E E < -J 49 0C 71 -5,-1.1 -5,-3.3 -2,-0.4 2,-0.5 -0.998 60.1 -92.9-159.2 160.3 -22.5 -29.7 4.7 55 62 B L E +J 48 0C 32 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.626 39.9 167.6 -78.4 118.4 -23.3 -28.3 8.2 56 63 B L E - 0 0 25 -9,-3.8 170,-0.3 -2,-0.5 2,-0.3 0.893 55.2 -35.1 -95.8 -52.6 -20.2 -28.4 10.4 57 64 B b E -J 47 0C 2 -10,-0.9 -10,-3.4 170,-0.1 -1,-0.3 -0.944 54.5 -99.9-159.8 177.0 -21.0 -26.2 13.4 58 65 B G E +J 46 0C 4 170,-2.9 12,-0.4 -2,-0.3 2,-0.3 -0.561 38.4 170.8-101.2 171.1 -22.8 -23.2 14.7 59 66 B A E -J 45 0C 0 -14,-1.1 -14,-1.8 -2,-0.2 2,-0.3 -0.926 22.7-122.0-164.3-179.3 -21.1 -19.9 15.4 60 67 B S E -JL 44 68C 0 8,-1.4 8,-3.6 -2,-0.3 2,-0.6 -0.996 14.8-125.1-143.6 147.1 -21.9 -16.3 16.3 61 68 B L E + L 0 67C 0 -18,-2.0 86,-1.9 -2,-0.3 6,-0.2 -0.820 28.3 170.1 -92.9 118.2 -21.3 -12.9 14.8 62 69 B I - 0 0 13 4,-2.1 2,-0.2 -2,-0.6 5,-0.1 0.653 68.3 -8.6-102.0 -17.8 -19.6 -10.5 17.3 63 70 B S S S- 0 0 27 3,-1.1 84,-0.1 85,-0.1 75,-0.1 -0.789 89.2 -78.1-155.7-166.4 -18.8 -7.6 14.9 64 71 B D S S+ 0 0 59 -2,-0.2 74,-1.6 1,-0.2 3,-0.1 0.575 128.7 26.5 -85.0 -6.1 -18.8 -6.9 11.2 65 72 B R S S+ 0 0 58 72,-0.2 69,-1.6 1,-0.1 2,-0.4 0.370 108.3 76.5-135.4 7.0 -15.6 -8.9 10.6 66 73 B W E - M 0 133C 17 67,-0.2 -4,-2.1 65,-0.0 -3,-1.1 -0.976 48.3-170.9-129.1 131.5 -15.4 -11.5 13.4 67 74 B V E -LM 61 132C 0 65,-2.7 65,-2.3 -2,-0.4 2,-0.5 -0.928 15.2-146.4-116.1 141.1 -17.2 -14.7 14.0 68 75 B L E +LM 60 131C 0 -8,-3.6 -8,-1.4 -2,-0.4 2,-0.3 -0.931 29.7 148.0-115.1 123.9 -16.9 -16.6 17.3 69 76 B T E - M 0 130C 0 61,-2.6 61,-2.8 -2,-0.5 2,-0.2 -0.841 48.6 -80.9-141.6 177.3 -17.0 -20.4 17.5 70 77 B A > - 0 0 0 -12,-0.4 3,-1.1 59,-0.3 4,-0.4 -0.603 33.0-135.1 -80.9 143.7 -15.7 -23.4 19.4 71 78 B A G >> S+ 0 0 0 1,-0.2 4,-2.4 -2,-0.2 3,-2.3 0.890 100.2 68.4 -66.2 -40.7 -12.2 -24.6 18.5 72 79 B H G 34 S+ 0 0 18 1,-0.3 -1,-0.2 2,-0.2 56,-0.0 0.583 91.1 66.8 -57.7 -6.6 -13.1 -28.3 18.4 73 80 B b G <4 S+ 0 0 1 -3,-1.1 -1,-0.3 1,-0.1 -2,-0.2 0.808 112.6 28.5 -82.1 -31.1 -15.1 -27.3 15.3 74 81 B L T <4 S+ 0 0 1 -3,-2.3 9,-1.7 -4,-0.4 2,-0.4 0.721 130.8 28.2 -99.7 -29.4 -11.9 -26.5 13.3 75 82 B L E < +P 82 0D 36 -4,-2.4 -1,-0.3 7,-0.2 7,-0.2 -0.968 54.2 138.9-143.3 124.1 -9.5 -28.8 15.0 76 83 B Y E > > -P 81 0D 52 5,-2.9 5,-1.7 -2,-0.4 3,-1.6 -0.488 22.8-170.0-161.5 84.1 -9.8 -32.1 16.7 77 84 B P G > 5S+ 0 0 49 0, 0.0 3,-2.8 0, 0.0 -1,-0.1 0.837 83.4 67.3 -45.7 -45.9 -7.1 -34.7 15.9 78 85 B P G 3 5S+ 0 0 65 0, 0.0 44,-0.0 0, 0.0 -2,-0.0 0.896 110.8 35.9 -46.0 -42.0 -8.9 -37.5 17.5 79 86 B W G < 5S- 0 0 174 -3,-1.6 3,-0.1 2,-0.1 0, 0.0 0.023 116.0-110.8-101.6 26.3 -11.6 -37.3 14.8 80 87 B D T < 5 + 0 0 156 -3,-2.8 2,-0.5 1,-0.2 -5,-0.0 0.802 68.6 148.8 50.2 35.9 -9.2 -36.4 12.0 81 88 B K E < +P 76 0D 45 -5,-1.7 -5,-2.9 1,-0.0 -1,-0.2 -0.887 3.7 138.7-105.3 124.5 -10.6 -32.9 11.8 82 89 B N E -P 75 0D 114 -2,-0.5 -7,-0.2 -7,-0.2 2,-0.1 -0.357 24.7-179.9-165.6 75.3 -8.4 -30.0 10.8 83 90 B F - 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