==== 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 25-SEP-99 1C4U . COMPND 2 MOLECULE: THROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR R.KRISHNAN,I.MOCHALKIN,R.K.ARNI,A.TULINSKY . 289 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12723.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 172 59.5 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 . 77 26.6 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 0.3 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 . 1 0.3 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 . 14 4.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 11.1 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 . 6 2.1 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 0 0 0 0 0 1 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 1 1 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 1E1 S 0 0 63 0, 0.0 2,-3.1 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 -96.7 15.2 15.0 25.4 2 1D1 G + 0 0 12 148,-1.4 5,-0.1 1,-0.1 2,-0.1 -0.195 360.0 0.3 -55.9 43.0 16.2 12.8 22.5 3 1C1 E S S- 0 0 68 -2,-3.1 146,-0.1 147,-0.1 -1,-0.1 -0.473 80.2-114.7 177.3 -97.9 15.3 15.2 19.7 4 1B1 A S S+ 0 0 71 143,-0.1 -2,-0.1 -2,-0.1 145,-0.1 -0.256 117.3 28.2 168.6 -47.4 13.9 18.8 20.2 5 1A1 D S > S+ 0 0 66 143,-0.1 3,-1.2 -3,-0.0 144,-0.1 0.332 103.8 137.8-108.5 -0.6 10.4 18.4 18.8 6 1 1 a T 3 + 0 0 0 1,-0.2 142,-0.2 -5,-0.1 -3,-0.1 0.039 54.9 19.1 -48.8 145.9 10.8 14.8 19.8 7 2 1 G T 3 S+ 0 0 0 140,-2.3 2,-0.6 235,-0.2 236,-0.4 0.431 89.4 111.5 71.3 1.8 8.1 12.7 21.4 8 3 1 L < - 0 0 32 -3,-1.2 -1,-0.1 139,-0.3 234,-0.1 -0.977 62.9-141.5-111.7 110.3 5.2 14.9 20.3 9 4 1 R > > - 0 0 0 -2,-0.6 5,-2.1 1,-0.1 3,-0.7 -0.517 4.8-141.8 -77.2 118.8 3.1 12.9 17.7 10 5 1 P T 3 5S+ 0 0 20 0, 0.0 -1,-0.1 0, 0.0 133,-0.1 0.885 101.3 43.5 -48.7 -40.7 1.7 14.9 14.8 11 6 1 L T 3 5S+ 0 0 29 132,-0.5 30,-0.1 29,-0.3 133,-0.1 0.678 128.6 18.2 -84.8 -17.5 -1.5 12.9 14.8 12 7 1 F T X >S+ 0 0 14 -3,-0.7 5,-3.2 28,-0.2 3,-1.3 0.750 128.3 25.9-112.5 -84.0 -2.1 12.8 18.5 13 8 1 E G > 5S+ 0 0 28 1,-0.3 3,-2.1 3,-0.3 -2,-0.1 0.901 119.1 56.9 -53.0 -48.9 -0.4 15.2 21.0 14 9 1 K G 3 - 0 0 4 -2,-0.3 3,-0.6 22,-0.1 4,-0.4 -0.290 38.6-100.6 -81.0 161.1 -4.5 7.0 21.3 20 14A1 K T 3 S+ 0 0 167 1,-0.2 -1,-0.1 2,-0.1 -2,-0.1 0.443 113.3 25.8 -61.6 -23.2 -6.8 4.3 22.5 21 14B1 T T >> S+ 0 0 54 2,-0.1 3,-1.9 3,-0.0 4,-0.7 0.283 84.3 103.8-124.7 6.7 -4.6 2.8 25.2 22 14C1 E H <> S+ 0 0 6 -3,-0.6 4,-2.2 1,-0.3 3,-0.3 0.762 74.4 68.2 -58.9 -25.8 -2.3 5.7 26.4 23 14D1 R H 3> S+ 0 0 162 -4,-0.4 4,-1.5 1,-0.2 -1,-0.3 0.681 92.1 58.5 -62.6 -25.2 -4.5 6.1 29.5 24 14E1 E H <> S+ 0 0 46 -3,-1.9 4,-0.6 2,-0.2 -1,-0.2 0.918 108.8 45.1 -71.4 -42.5 -3.3 2.7 30.9 25 14F1 L H >X S+ 0 0 0 -4,-0.7 3,-1.7 -3,-0.3 4,-0.9 0.953 115.3 46.8 -56.3 -58.4 0.3 3.9 30.8 26 14G1 L H 3< S+ 0 0 51 -4,-2.2 3,-0.3 1,-0.3 -1,-0.2 0.782 108.5 57.6 -57.9 -30.4 -0.7 7.2 32.4 27 14H1 E H 3< S+ 0 0 112 -4,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.599 102.8 51.9 -81.3 -10.1 -2.7 5.4 34.9 28 14I1 S H << 0 0 27 -3,-1.7 -1,-0.2 -4,-0.6 -2,-0.2 0.654 360.0 360.0 -91.9 -24.1 0.2 3.3 36.2 29 14J1 Y < 0 0 53 -4,-0.9 -1,-0.1 -3,-0.3 -3,-0.1 -0.215 360.0 360.0 -70.1 360.0 2.4 6.4 36.7 30 !* 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 31 16 2 I 0 0 0 0, 0.0 2,-0.4 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 132.7 4.2 -9.0 19.7 32 17 2 V B -A 223 0A 5 191,-2.6 191,-1.0 1,-0.2 143,-0.1 -0.879 360.0 -0.5-111.8 122.7 2.2 -11.7 21.5 33 18 2 E S S+ 0 0 107 141,-0.6 -1,-0.2 -2,-0.4 188,-0.2 0.837 101.9 120.8 69.1 33.2 -1.3 -10.7 22.8 34 19 2 G - 0 0 23 -3,-0.3 2,-0.3 153,-0.1 153,-0.2 -0.202 56.6-118.6-101.7-161.4 -1.2 -7.1 21.6 35 20 2 S E -B 186 0B 78 151,-2.3 151,-2.4 -2,-0.1 2,-0.1 -0.893 38.1 -81.5-137.5 165.7 -3.4 -5.1 19.2 36 21 2 D E -B 185 0B 94 -2,-0.3 149,-0.3 149,-0.2 2,-0.1 -0.394 52.7-105.1 -67.8 144.8 -2.7 -3.4 15.8 37 22 2 A - 0 0 5 147,-4.9 -1,-0.1 59,-0.1 147,-0.1 -0.409 30.1-115.2 -72.1 147.5 -1.2 0.1 16.1 38 23 2 E > - 0 0 44 -2,-0.1 3,-1.2 1,-0.1 2,-0.3 -0.407 48.9 -86.9 -72.9 152.4 -3.4 3.1 15.4 39 24 2 I T 3 S+ 0 0 101 1,-0.2 -1,-0.1 2,-0.1 57,-0.1 -0.595 115.9 10.0 -70.9 139.5 -2.2 5.0 12.2 40 25 2 G T 3 S+ 0 0 11 -2,-0.3 -29,-0.3 104,-0.1 -1,-0.2 0.320 91.7 123.1 75.2 3.2 0.5 7.5 13.3 41 26 2 M S < S+ 0 0 10 -3,-1.2 -2,-0.1 1,-0.3 -32,-0.1 0.705 81.4 24.0 -62.0 -33.9 0.8 6.0 16.9 42 27 2 S > + 0 0 15 -4,-0.2 3,-1.7 102,-0.1 -1,-0.3 -0.658 67.5 168.2-140.9 73.8 4.6 5.2 16.9 43 28 2 P T 3 S+ 0 0 3 0, 0.0 103,-2.1 0, 0.0 99,-0.1 0.462 74.7 61.3 -71.2 -7.5 6.1 7.5 14.3 44 29 2 W T 3 S+ 0 0 3 101,-0.2 18,-1.2 103,-0.1 104,-0.1 0.599 76.2 120.1 -98.7 -1.9 9.6 6.6 15.4 45 30 2 Q E < -J 61 0C 4 -3,-1.7 49,-0.8 16,-0.2 2,-0.4 -0.209 44.9-168.0 -59.8 137.9 9.1 2.9 14.6 46 31 2 V E -JK 60 93C 0 14,-1.7 14,-0.7 47,-0.2 2,-0.5 -0.940 17.3-138.1-129.4 141.3 11.7 1.7 11.9 47 32 2 M E -JK 59 92C 0 45,-3.7 45,-1.9 -2,-0.4 2,-0.8 -0.911 12.0-147.1-100.4 129.6 11.8 -1.5 9.9 48 33 2 L E -JK 58 91C 0 10,-3.0 9,-3.8 -2,-0.5 10,-1.3 -0.948 29.5-174.3 -93.2 114.9 15.3 -3.0 9.6 49 34 2 F E -JK 56 90C 0 41,-4.0 41,-3.2 -2,-0.8 2,-0.4 -0.898 17.5-139.9-125.9 129.0 15.1 -4.6 6.1 50 35 2 R E > -JK 55 89C 71 5,-3.1 5,-0.9 -2,-0.4 39,-0.2 -0.610 12.0-136.4 -92.2 139.2 17.6 -6.8 4.2 51 36 2 K E 5S+J 54 0C 79 37,-1.7 3,-0.4 -2,-0.4 38,-0.1 0.813 82.6 43.3 -58.7 -41.8 18.3 -6.5 0.6 52 36A2 S T 5S+ 0 0 97 1,-0.6 -1,-0.2 36,-0.3 2,-0.1 -0.766 119.2 25.3-171.2 116.8 18.3 -10.2 -0.3 53 37 2 P T 5S- 0 0 78 0, 0.0 -1,-0.6 0, 0.0 2,-0.4 0.358 105.4-123.9 -60.7 129.8 16.4 -12.2 0.6 54 38 2 Q E 5 +J 51 0C 75 -3,-0.4 2,-0.3 -2,-0.1 -3,-0.2 -0.358 58.1 157.4 -42.2 93.7 14.2 -9.0 0.9 55 39 2 E E < -J 50 0C 69 -5,-0.9 -5,-3.1 -2,-0.4 2,-0.4 -0.958 53.7-111.9-140.4 157.7 13.4 -9.7 4.6 56 40 2 L E +J 49 0C 35 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.698 36.5 172.1 -75.3 129.6 12.4 -8.1 7.9 57 41 2 L E - 0 0 31 -9,-3.8 2,-0.3 1,-0.5 170,-0.2 0.779 54.1 -34.4-112.4 -41.7 15.4 -8.3 10.1 58 42 2 b E -J 48 0C 7 -10,-1.3 -10,-3.0 170,-0.1 -1,-0.5 -0.955 55.0 -98.5-165.7 177.5 14.4 -6.3 13.2 59 43 2 G E +J 47 0C 1 170,-2.8 12,-0.3 -2,-0.3 2,-0.3 -0.333 42.1 165.0 -96.2 178.6 12.5 -3.2 14.6 60 44 2 A E -J 46 0C 0 -14,-0.7 -14,-1.7 -2,-0.1 2,-0.3 -0.897 25.7-116.0 179.2 178.6 14.2 0.1 15.4 61 45 2 S E -JL 45 69C 0 8,-1.2 8,-2.3 -2,-0.3 2,-0.5 -0.989 14.0-128.7-145.9 148.8 13.6 3.8 16.2 62 46 2 L E + L 0 68C 0 -18,-1.2 86,-1.7 -2,-0.3 6,-0.2 -0.880 23.9 175.7 -97.4 119.9 14.4 7.2 14.7 63 47 2 I S S- 0 0 6 4,-3.3 2,-0.2 -2,-0.5 5,-0.2 0.503 72.0 -13.2-107.1 -10.3 16.1 9.5 17.3 64 48 2 S S S- 0 0 24 3,-1.2 75,-0.1 85,-0.1 84,-0.1 -0.797 92.3 -73.1-159.7-154.3 16.7 12.4 14.9 65 49 2 D S S+ 0 0 66 -2,-0.2 74,-1.7 1,-0.1 3,-0.1 0.494 128.8 26.6-100.4 3.7 16.6 12.9 11.1 66 50 2 R S S+ 0 0 53 72,-0.2 69,-3.4 1,-0.1 2,-0.5 0.396 109.5 79.3-138.6 -2.3 19.9 11.0 10.4 67 51 2 W E - M 0 134C 1 67,-0.2 -4,-3.3 65,-0.0 -3,-1.2 -0.948 45.8-179.5-121.6 134.9 20.0 8.5 13.3 68 52 2 V E -LM 62 133C 0 65,-2.1 65,-2.1 -2,-0.5 2,-0.4 -0.901 13.6-152.2-121.7 141.8 18.3 5.3 14.1 69 53 2 L E +LM 61 132C 0 -8,-2.3 -8,-1.2 -2,-0.4 2,-0.2 -0.918 26.9 147.5-115.6 136.2 18.9 3.1 17.3 70 54 2 T E - M 0 131C 0 61,-2.0 61,-1.7 -2,-0.4 2,-0.3 -0.671 51.1 -73.6-143.6-170.1 18.4 -0.7 17.4 71 55 2 A > - 0 0 0 -12,-0.3 3,-1.3 59,-0.3 4,-0.5 -0.827 32.3-133.9 -89.8 137.1 19.9 -3.7 19.3 72 56 2 A G >> S+ 0 0 0 -2,-0.3 4,-2.7 1,-0.3 3,-0.9 0.715 102.7 73.5 -72.7 -16.7 23.4 -4.8 18.3 73 57 2 H G 34 S+ 0 0 18 1,-0.3 -1,-0.3 2,-0.2 9,-0.1 0.673 88.8 64.0 -62.4 -20.3 22.2 -8.4 18.2 74 58 2 b G <4 S+ 0 0 2 -3,-1.3 -1,-0.3 1,-0.1 -2,-0.2 0.894 116.4 24.8 -65.4 -45.1 20.4 -7.3 15.0 75 59 2 L T <4 S+ 0 0 0 -3,-0.9 9,-2.1 -4,-0.5 2,-0.5 0.864 128.4 35.7 -89.6 -42.7 23.8 -6.7 13.2 76 60 2 L E < +P 83 0D 36 -4,-2.7 -1,-0.3 7,-0.2 7,-0.2 -0.982 53.0 136.4-128.0 117.8 26.2 -9.0 15.1 77 60A2 Y E > > -P 82 0D 49 5,-3.3 5,-1.9 -2,-0.5 3,-1.9 -0.532 21.9-176.4-157.0 76.7 25.6 -12.4 16.5 78 60B2 P G > 5S+ 0 0 45 0, 0.0 3,-3.9 0, 0.0 5,-0.1 0.803 79.7 62.0 -46.2 -47.7 28.5 -14.8 15.7 79 60C2 P G 3 5S+ 0 0 75 0, 0.0 44,-0.0 0, 0.0 43,-0.0 0.880 113.0 41.1 -52.0 -35.9 27.1 -17.9 17.2 80 60D2 W G < 5S- 0 0 178 -3,-1.9 3,-0.1 2,-0.1 0, 0.0 0.090 117.9-116.5 -95.2 14.0 24.4 -17.5 14.6 81 60E2 D T < 5 + 0 0 149 -3,-3.9 2,-0.5 1,-0.2 -5,-0.0 0.690 63.3 154.6 61.7 21.6 26.9 -16.4 12.0 82 60F2 K E < +P 77 0D 35 -5,-1.9 -5,-3.3 -9,-0.1 -1,-0.2 -0.791 5.0 141.9 -91.6 115.8 25.2 -12.9 11.9 83 60G2 N E -P 76 0D 109 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.540 23.4-177.3-161.0 89.3 27.3 -10.0 10.8 84 60H2 F - 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