==== 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 20-JUL-95 1DIT . COMPND 2 MOLECULE: ALPHA-THROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR A.TULINSKY,R.KRISHNAN . 295 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12489.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 185 62.7 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 . 83 28.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.7 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 . 23 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 33 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 28 9.5 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 0 1 2 0 0 0 1 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 1 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 0 1 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 1DL G 0 0 49 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-118.9 13.8 17.9 15.7 2 1CL E + 0 0 81 3,-0.1 148,-0.1 62,-0.1 62,-0.0 -0.411 360.0 78.2-156.3 17.2 14.4 16.1 18.7 3 1BL A S S+ 0 0 89 146,-0.0 146,-0.0 1,-0.0 0, 0.0 0.404 105.5 29.7-102.2 -14.6 13.4 19.6 19.8 4 1AL D S > S+ 0 0 57 144,-0.0 3,-1.1 3,-0.0 145,-0.1 -0.016 97.6 147.4-129.4 13.1 9.9 18.5 19.2 5 1 L a T 3 + 0 0 7 1,-0.2 143,-0.2 143,-0.1 -3,-0.1 -0.145 60.0 22.8 -55.8 147.7 10.7 14.9 20.0 6 2 L G T 3 S+ 0 0 0 141,-2.4 236,-0.9 235,-0.2 2,-0.6 0.611 92.6 111.8 68.6 16.5 8.0 12.7 21.6 7 3 L L < - 0 0 33 -3,-1.1 -1,-0.1 140,-0.4 234,-0.1 -0.889 61.5-145.6-121.9 99.8 5.2 14.9 20.3 8 4 L R > > - 0 0 0 -2,-0.6 5,-2.2 1,-0.1 3,-1.7 -0.457 7.6-138.9 -71.1 126.8 3.2 12.9 17.7 9 5 L P T 3 5S+ 0 0 11 0, 0.0 -1,-0.1 0, 0.0 134,-0.1 0.824 102.2 41.9 -53.5 -37.2 1.8 14.9 14.8 10 6 L L T 3 5S+ 0 0 32 133,-0.5 31,-0.1 30,-0.3 -2,-0.1 0.353 129.9 20.4 -96.8 6.4 -1.5 13.0 14.7 11 7 L F T X >S+ 0 0 15 -3,-1.7 5,-2.5 29,-0.1 3,-0.9 0.419 127.8 26.6-132.8 -85.3 -2.0 12.8 18.5 12 8 L E G > 5S+ 0 0 27 1,-0.2 3,-1.5 3,-0.2 -5,-0.1 0.902 119.8 57.7 -52.9 -51.3 -0.2 15.3 21.0 13 9 L K G 3 - 0 0 4 -2,-0.4 3,-0.6 23,-0.1 4,-0.4 -0.253 37.6 -99.9 -74.4 162.6 -4.6 7.1 21.3 19 14AL K T 3 S+ 0 0 192 1,-0.2 -1,-0.1 2,-0.1 3,-0.1 0.717 113.3 23.9 -61.4 -26.6 -6.9 4.3 22.5 20 14BL T T >> S+ 0 0 40 1,-0.1 3,-1.2 2,-0.1 4,-1.0 0.402 85.4 102.3-125.1 9.0 -4.7 2.9 25.3 21 14CL E H <> S+ 0 0 6 -3,-0.6 4,-1.8 1,-0.2 5,-0.2 0.842 76.6 66.0 -62.5 -28.0 -2.4 5.6 26.4 22 14DL R H 3> S+ 0 0 169 -4,-0.4 4,-2.6 1,-0.2 -1,-0.2 0.838 92.9 60.8 -61.7 -30.9 -4.6 6.3 29.5 23 14EL E H <> S+ 0 0 54 -3,-1.2 4,-0.7 1,-0.2 -1,-0.2 0.932 107.1 48.0 -63.8 -36.1 -3.6 2.7 30.8 24 14FL L H >X S+ 0 0 0 -4,-1.0 3,-1.7 -3,-0.2 4,-0.8 0.966 112.6 44.2 -61.9 -63.4 -0.0 4.0 30.8 25 14GL L H >< S+ 0 0 53 -4,-1.8 3,-0.6 1,-0.3 -1,-0.2 0.810 111.6 56.1 -54.1 -36.9 -0.7 7.3 32.6 26 14HL E H 3< S+ 0 0 101 -4,-2.6 -1,-0.3 1,-0.2 -2,-0.2 0.630 102.2 54.9 -71.8 -17.0 -2.9 5.5 35.1 27 14IL S H << S+ 0 0 19 -3,-1.7 2,-1.9 -4,-0.7 -1,-0.2 0.621 81.4 84.1 -89.1 -19.3 -0.1 3.1 36.1 28 14JL Y << 0 0 19 -4,-0.8 -1,-0.2 -3,-0.6 136,-0.1 -0.118 360.0 360.0 -70.8 30.9 2.1 6.0 36.9 29 14KL I 0 0 170 -2,-1.9 -1,-0.2 134,-0.1 -3,-0.1 -0.016 360.0 360.0 57.9 360.0 0.0 5.5 40.0 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 H I 0 0 0 0, 0.0 2,-0.4 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 130.7 4.2 -9.1 19.7 32 17 H V B +A 222 0A 11 190,-2.2 190,-1.2 1,-0.2 143,-0.1 -0.869 360.0 0.9-106.5 126.1 1.9 -11.6 21.5 33 18 H E S S+ 0 0 118 -2,-0.4 -1,-0.2 141,-0.4 2,-0.2 0.876 101.0 121.1 68.4 31.3 -1.5 -10.6 22.8 34 19 H G - 0 0 27 -3,-0.3 2,-0.3 152,-0.1 152,-0.2 -0.301 53.0-130.5-102.0-169.6 -1.2 -7.0 21.4 35 20 H S E -B 185 0B 67 150,-1.5 150,-2.2 -2,-0.2 2,-0.2 -0.813 37.5 -64.8-144.6 172.5 -3.5 -5.2 18.9 36 21 H D E -B 184 0B 105 -2,-0.3 148,-0.2 148,-0.2 147,-0.1 -0.500 52.9-118.6 -66.2 137.1 -3.1 -3.3 15.7 37 22 H A - 0 0 5 146,-3.0 2,-0.1 -2,-0.2 -1,-0.1 -0.384 28.4-118.0 -64.3 149.1 -1.3 0.0 16.1 38 23 H E > - 0 0 68 1,-0.1 3,-1.6 -2,-0.1 4,-0.3 -0.464 46.6 -80.6 -76.1 166.3 -3.5 3.0 15.2 39 24 H I T 3 S+ 0 0 92 1,-0.3 -1,-0.1 -2,-0.1 57,-0.1 -0.446 116.4 6.0 -71.8 135.3 -2.1 5.1 12.3 40 25 H G T 3 S+ 0 0 11 -2,-0.3 -30,-0.3 104,-0.1 -1,-0.3 0.531 90.9 127.4 70.5 10.4 0.7 7.5 13.4 41 26 H M S < S+ 0 0 6 -3,-1.6 -2,-0.1 1,-0.3 -33,-0.1 0.793 83.2 20.1 -65.2 -25.3 0.6 6.0 16.9 42 27 H S > + 0 0 13 -4,-0.3 3,-1.7 102,-0.1 -1,-0.3 -0.657 69.5 170.7-148.9 71.7 4.4 5.3 16.9 43 28 H P T 3 S+ 0 0 3 0, 0.0 103,-2.1 0, 0.0 99,-0.1 0.383 74.3 62.0 -71.8 0.1 6.0 7.5 14.3 44 29 H W T 3 S+ 0 0 2 101,-0.2 18,-2.7 103,-0.1 2,-0.2 0.418 74.2 121.4 -99.1 -9.8 9.6 6.7 15.4 45 30 H Q E < -K 61 0C 5 -3,-1.7 49,-0.8 16,-0.2 50,-0.4 -0.363 44.3-168.2 -59.1 118.6 9.1 3.0 14.6 46 31 H V E -KL 60 93C 0 14,-2.1 14,-1.0 -2,-0.2 2,-0.5 -0.890 16.3-139.2-110.1 155.5 11.7 1.8 12.0 47 32 H M E -KL 59 92C 0 45,-2.0 45,-1.8 -2,-0.3 2,-0.5 -0.962 9.5-148.7-109.5 125.3 12.0 -1.4 9.9 48 33 H L E -KL 58 91C 0 10,-3.5 9,-2.4 -2,-0.5 10,-0.6 -0.839 29.1-174.2 -89.7 123.5 15.5 -3.0 9.5 49 34 H F E -KL 56 90C 0 41,-2.7 41,-2.6 -2,-0.5 2,-0.3 -0.979 22.5-134.7-133.8 127.3 15.2 -4.7 6.1 50 35 H R E > -KL 55 89C 79 5,-2.8 5,-0.7 -2,-0.4 39,-0.2 -0.599 10.0-144.3 -87.4 138.0 17.6 -6.9 4.2 51 36 H K T 5S+ 0 0 70 37,-1.6 -1,-0.1 -2,-0.3 38,-0.1 0.944 81.1 41.1 -63.7 -50.9 18.2 -6.1 0.5 52 36AH S T 5S+ 0 0 102 36,-0.3 -1,-0.3 2,-0.1 2,-0.2 -0.957 121.3 22.2-159.6 125.1 18.5 -9.8 -0.6 53 37 H P T 5S- 0 0 42 0, 0.0 2,-0.6 0, 0.0 -1,-0.1 0.772 102.4-128.7 -56.1 170.9 16.9 -12.0 0.3 54 38 H Q T 5 + 0 0 38 -2,-0.2 238,-0.4 239,-0.1 2,-0.3 -0.886 52.6 133.9-100.7 116.7 14.3 -9.4 1.2 55 39 H E E < -K 50 0C 33 -5,-0.7 -5,-2.8 -2,-0.6 2,-0.5 -0.966 60.7 -94.3-161.3 158.4 13.2 -10.0 4.8 56 40 H L E -K 49 0C 2 -2,-0.3 233,-2.5 -7,-0.2 234,-0.5 -0.804 33.4-179.2 -82.4 115.0 12.6 -8.1 8.1 57 41 H L E - 0 0 13 -9,-2.4 2,-0.3 -2,-0.5 -1,-0.2 0.902 57.5 -48.8 -76.6 -53.6 15.8 -8.2 10.2 58 42 H b E -K 48 0C 0 -10,-0.6 -10,-3.5 230,-0.1 -1,-0.4 -0.945 52.7 -90.3-168.3 175.0 14.4 -6.2 13.2 59 43 H G E +K 47 0C 2 169,-2.6 12,-0.3 168,-0.3 2,-0.3 -0.343 42.2 170.1 -87.9-177.5 12.6 -3.2 14.5 60 44 H A E -K 46 0C 0 -14,-1.0 -14,-2.1 -2,-0.1 2,-0.3 -0.851 24.0-113.4 179.4 178.8 14.5 0.1 15.4 61 45 H S E -KM 45 69C 0 8,-1.2 8,-2.4 -2,-0.3 2,-0.6 -0.995 14.3-123.6-143.7 144.7 13.6 3.7 16.3 62 46 H L E + M 0 68C 0 -18,-2.7 86,-1.9 -2,-0.3 6,-0.2 -0.797 29.2 170.5 -89.6 119.1 14.1 7.2 14.9 63 47 H I E - 0 0 1 4,-2.5 2,-0.3 -2,-0.6 5,-0.2 0.503 68.1 -20.4-104.6 -15.7 16.0 9.4 17.3 64 48 H S E > S- M 0 67C 27 3,-1.0 3,-0.5 85,-0.1 -1,-0.2 -0.869 90.8 -66.6-170.8-166.7 16.6 12.4 15.0 65 49 H D T 3 S+ 0 0 65 -2,-0.3 74,-3.3 1,-0.2 72,-0.1 0.635 130.5 20.1 -80.4 -6.7 16.7 13.1 11.3 66 50 H R T 3 S+ 0 0 58 72,-0.2 69,-2.3 1,-0.1 2,-0.4 0.080 108.0 86.7-137.1 10.7 19.7 11.0 10.5 67 51 H W E < -MN 64 134C 2 -3,-0.5 -4,-2.5 67,-0.2 -3,-1.0 -0.986 45.1-176.1-126.7 122.2 20.0 8.6 13.5 68 52 H V E -MN 62 133C 0 65,-2.9 65,-3.0 -2,-0.4 2,-0.4 -0.962 12.9-150.7-119.1 138.6 18.4 5.2 14.2 69 53 H L E +MN 61 132C 0 -8,-2.4 -8,-1.2 -2,-0.4 2,-0.3 -0.890 28.1 149.0-107.1 135.9 18.8 3.2 17.4 70 54 H T E - N 0 131C 0 61,-3.2 61,-2.2 -2,-0.4 2,-0.3 -0.842 50.9 -73.9-151.9-176.5 18.6 -0.6 17.5 71 55 H A > - 0 0 0 -12,-0.3 3,-1.6 59,-0.3 59,-0.3 -0.690 35.6-137.0 -83.6 128.6 19.9 -3.8 19.3 72 56 H A G >> S+ 0 0 0 56,-0.3 4,-2.3 -2,-0.3 3,-1.8 0.834 102.0 67.8 -56.5 -32.0 23.6 -4.5 18.4 73 57 H H G 34 S+ 0 0 0 1,-0.3 -1,-0.2 2,-0.2 9,-0.1 0.596 86.0 66.9 -69.7 -7.7 22.5 -8.2 18.1 74 58 H b G <4 S+ 0 0 0 -3,-1.6 -1,-0.3 1,-0.1 -2,-0.2 0.645 116.7 26.9 -81.3 -12.9 20.4 -7.5 15.0 75 59 H L T <4 S+ 0 0 0 -3,-1.8 9,-2.7 -4,-0.3 2,-0.5 0.771 128.7 35.7-113.0 -42.0 23.7 -6.7 13.2 76 60 H L E < +Q 83 0D 39 -4,-2.3 -1,-0.2 7,-0.2 7,-0.2 -0.958 56.7 139.2-127.7 107.9 26.3 -8.8 15.0 77 60AH Y E > > -Q 82 0D 29 5,-3.0 3,-2.5 -2,-0.5 5,-1.8 -0.545 21.9-175.4-151.0 80.6 25.6 -12.2 16.4 78 60BH P G > 5S+ 0 0 47 0, 0.0 3,-2.9 0, 0.0 -1,-0.1 0.773 78.5 66.8 -53.8 -33.3 28.6 -14.6 15.7 79 60CH P G 3 5S+ 0 0 72 0, 0.0 44,-0.0 0, 0.0 0, 0.0 0.559 112.4 35.7 -57.8 -22.0 26.9 -17.7 17.1 80 60DH W G < 5S- 0 0 131 -3,-2.5 3,-0.1 2,-0.2 0, 0.0 0.118 116.8-113.2-115.9 9.2 24.5 -17.5 14.2 81 60EH D T < 5 + 0 0 152 -3,-2.9 2,-0.5 1,-0.2 -5,-0.0 0.740 64.9 151.4 61.5 24.6 27.1 -16.2 11.8 82 60FH K E < +Q 77 0D 29 -5,-1.8 -5,-3.0 -9,-0.1 -1,-0.2 -0.876 4.0 148.7 -87.5 124.2 25.3 -12.7 11.6 83 60GH N E -Q 76 0D 116 -2,-0.5 -7,-0.2 -7,-0.2 2,-0.2 -0.486 24.6-172.6-153.4 67.8 27.7 -9.8 10.8 84 60HH F - 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