==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-NOV-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 26-MAR-96 1UMA . COMPND 2 MOLECULE: ALPHA-THROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR M.NARDINI,A.PESCE,M.RIZZI,E.CASALE,R.FERRACCIOLI,G.BALLIANO, . 299 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13119.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 182 60.9 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 . 80 26.8 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 . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 1.0 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 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 29 9.7 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 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 . 6 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 1HL T 0 0 8 0, 0.0 5,-0.2 0, 0.0 70,-0.1 0.000 360.0 360.0 360.0 -19.8 19.5 13.6 18.3 2 1GL F B > +A 5 0A 104 3,-4.4 3,-2.9 1,-0.4 155,-0.8 -0.371 360.0 41.2-156.2-129.5 20.4 13.4 21.9 3 1FL G T 3 S+ 0 0 19 1,-0.3 -1,-0.4 -2,-0.1 156,-0.2 -0.165 131.6 1.5 -46.4 133.2 19.8 14.4 25.5 4 1EL S T 3 S- 0 0 41 154,-0.2 2,-0.7 152,-0.1 -1,-0.3 0.766 123.2 -99.5 49.3 22.2 16.1 14.4 26.2 5 1DL G B < S-A 2 0A 0 -3,-2.9 -3,-4.4 151,-0.3 151,-0.2 -0.589 73.7 -23.3 74.8-104.8 16.1 13.2 22.6 6 1CL E - 0 0 47 -2,-0.7 65,-0.1 -5,-0.2 150,-0.1 0.477 65.6 -99.5-106.9-117.6 15.4 16.0 20.0 7 1BL A S S+ 0 0 72 -6,-0.0 149,-0.0 149,-0.0 -1,-0.0 0.359 122.7 23.9-143.2 -51.3 13.5 19.3 20.2 8 1AL D S > S+ 0 0 64 147,-0.1 3,-1.7 3,-0.0 148,-0.1 0.202 102.8 140.9 -99.5 2.6 10.2 18.4 18.8 9 1 L a T 3 + 0 0 0 1,-0.2 146,-0.2 146,-0.1 147,-0.1 -0.044 59.6 14.3 -52.5 150.3 11.0 14.9 19.8 10 2 L G T 3 S+ 0 0 0 144,-2.3 241,-1.9 240,-0.2 2,-0.6 0.448 93.6 114.0 66.7 4.0 8.5 12.6 21.3 11 3 L L < - 0 0 30 -3,-1.7 -1,-0.1 143,-0.2 239,-0.1 -0.948 60.7-142.2-108.0 107.9 5.5 14.8 20.2 12 4 L R > > - 0 0 0 -2,-0.6 5,-2.1 1,-0.1 3,-1.6 -0.538 6.1-141.0 -76.1 131.8 3.4 12.9 17.6 13 5 L P T 3 5S+ 0 0 18 0, 0.0 -1,-0.1 0, 0.0 137,-0.1 0.882 102.6 42.3 -55.5 -39.5 2.0 14.9 14.7 14 6 L L T 3 5S+ 0 0 27 136,-0.5 34,-0.1 33,-0.3 136,-0.0 0.481 130.5 18.6 -88.1 -5.4 -1.2 12.9 14.8 15 7 L F T X>>S+ 0 0 15 -3,-1.6 5,-2.8 32,-0.1 3,-1.9 0.426 127.2 27.9-124.7 -86.3 -1.7 12.8 18.5 16 8 L E G >45S+ 0 0 26 1,-0.3 3,-1.1 3,-0.2 -5,-0.1 0.905 119.4 54.6 -50.1 -50.3 0.1 15.2 20.9 17 9 L K G 34 - 0 0 5 -2,-0.3 3,-0.6 1,-0.1 4,-0.4 -0.299 38.3 -95.9 -78.7 168.7 -4.2 7.1 21.2 23 14AL K T 3 S+ 0 0 144 1,-0.2 -1,-0.1 2,-0.1 4,-0.1 0.683 113.8 22.0 -63.5 -19.2 -6.3 4.3 22.3 24 14BL T T >> S+ 0 0 26 2,-0.1 3,-1.1 1,-0.1 4,-1.0 0.347 84.9 103.4-130.1 8.9 -4.3 2.9 25.1 25 14CL E H <> S+ 0 0 3 -3,-0.6 4,-2.3 1,-0.3 3,-0.5 0.863 75.2 68.2 -59.5 -30.4 -2.0 5.6 26.3 26 14DL R H 3> S+ 0 0 146 -4,-0.4 4,-3.4 1,-0.2 -1,-0.3 0.870 92.6 61.9 -48.9 -43.2 -4.2 6.1 29.3 27 14EL E H <> S+ 0 0 36 -3,-1.1 4,-0.9 1,-0.2 -1,-0.2 0.926 106.0 44.6 -53.7 -46.0 -3.0 2.7 30.5 28 14FL L H >X S+ 0 0 0 -4,-1.0 3,-1.6 -3,-0.5 4,-0.8 0.986 113.7 48.4 -64.3 -53.3 0.5 4.0 30.7 29 14GL L H >< S+ 0 0 24 -4,-2.3 3,-1.1 1,-0.3 5,-0.3 0.884 108.2 55.0 -57.3 -38.5 -0.4 7.1 32.3 30 14HL E H 3X S+ 0 0 77 -4,-3.4 4,-0.9 1,-0.3 3,-0.4 0.695 103.2 55.9 -71.4 -15.8 -2.5 5.4 34.8 31 14IL S H << S+ 0 0 20 -3,-1.6 -1,-0.3 -4,-0.9 -2,-0.2 0.608 88.0 73.2 -88.4 -12.7 0.3 3.2 35.9 32 14JL Y T << S- 0 0 11 -3,-1.1 -1,-0.2 -4,-0.8 -2,-0.1 -0.054 138.9 -85.0 -87.7 30.8 2.6 6.0 36.7 33 14KL I T 4 S- 0 0 144 -3,-0.4 -2,-0.2 2,-0.0 -3,-0.2 0.933 94.4 -35.5 60.3 55.3 0.2 6.1 39.5 34 14LL D S < S- 0 0 114 -4,-0.9 -4,-0.3 -5,-0.3 -5,-0.1 0.819 84.4-104.7 64.2 120.6 -2.2 8.2 37.4 35 14ML G 0 0 22 -9,-0.2 210,-0.0 210,-0.0 212,-0.0 0.232 360.0 360.0 -61.4-179.7 -0.8 10.8 35.0 36 15 L R 0 0 248 210,-0.1 211,-0.1 209,-0.0 212,-0.0 0.514 360.0 360.0 -33.0 360.0 -0.5 14.6 34.8 37 !* 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 38 16 H I 0 0 0 0, 0.0 2,-0.5 0, 0.0 3,-0.5 0.000 360.0 360.0 360.0 130.9 4.4 -9.0 19.3 39 17 H V B -B 231 0B 9 192,-2.7 192,-1.7 1,-0.2 143,-0.1 -0.855 360.0 -0.8-100.7 123.4 2.3 -11.6 21.2 40 18 H E S S+ 0 0 130 -2,-0.5 -1,-0.2 141,-0.4 189,-0.2 0.783 100.3 122.7 69.2 35.4 -1.0 -10.5 22.5 41 19 H G - 0 0 27 -3,-0.5 2,-0.3 154,-0.1 154,-0.2 -0.195 53.2-122.0-104.4-155.6 -0.8 -7.0 21.3 42 20 H S E -C 194 0C 52 152,-2.0 152,-2.5 -2,-0.1 2,-0.2 -0.880 36.0 -75.4-141.0 171.8 -3.2 -5.0 19.0 43 21 H D E -C 193 0C 97 -2,-0.3 150,-0.3 150,-0.2 2,-0.1 -0.517 51.5-125.1 -68.9 136.4 -3.0 -3.2 15.8 44 22 H A - 0 0 6 148,-3.0 2,-0.2 -2,-0.2 3,-0.1 -0.441 25.1-111.7 -74.9 164.8 -1.4 0.1 16.2 45 23 H E > - 0 0 57 1,-0.1 3,-2.0 -2,-0.1 4,-0.3 -0.542 46.9 -80.6 -89.3 160.4 -3.2 3.2 15.1 46 24 H I T 3 S+ 0 0 85 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.347 116.2 6.6 -64.8 140.6 -1.9 5.1 12.2 47 25 H G T 3 S+ 0 0 11 2,-0.1 -33,-0.3 55,-0.1 -1,-0.3 0.625 90.3 128.2 63.6 16.0 0.9 7.4 13.1 48 26 H M S < S+ 0 0 4 -3,-2.0 -2,-0.1 1,-0.3 -1,-0.1 0.786 81.5 21.8 -72.6 -27.2 1.0 6.0 16.7 49 27 H S > + 0 0 11 -4,-0.3 3,-2.5 102,-0.1 -1,-0.3 -0.587 69.3 169.3-137.8 68.2 4.8 5.2 16.7 50 28 H P T 3 S+ 0 0 2 0, 0.0 103,-1.7 0, 0.0 51,-0.1 0.546 76.0 59.6 -64.7 -4.0 6.1 7.5 14.1 51 29 H W T 3 S+ 0 0 2 101,-0.2 18,-1.6 103,-0.1 104,-0.1 0.461 76.3 119.6 -98.8 -2.0 9.7 6.7 15.2 52 30 H Q E < -K 68 0D 4 -3,-2.5 49,-0.9 16,-0.2 50,-0.4 -0.400 46.8-166.5 -65.7 127.7 9.2 3.0 14.5 53 31 H V E -KL 67 100D 0 14,-2.7 14,-1.0 47,-0.1 2,-0.6 -0.917 15.0-139.8-117.3 148.1 11.7 1.9 12.0 54 32 H M E -KL 66 99D 0 45,-3.0 45,-2.4 -2,-0.4 2,-0.7 -0.934 9.0-148.6-110.2 121.6 11.9 -1.3 10.0 55 33 H L E -KL 65 98D 1 10,-2.7 9,-2.9 -2,-0.6 10,-0.9 -0.780 28.1-164.2 -86.4 115.2 15.3 -3.0 9.5 56 34 H F E -KL 63 97D 0 41,-3.7 41,-2.6 -2,-0.7 2,-0.5 -0.893 19.4-133.4-120.0 129.9 14.9 -4.6 6.1 57 35 H R E > -KL 62 96D 74 5,-4.6 5,-0.8 -2,-0.5 39,-0.2 -0.598 9.5-156.6 -78.7 122.9 17.0 -7.2 4.4 58 36 H K T 5S+ 0 0 43 37,-1.6 -1,-0.2 -2,-0.5 38,-0.1 0.950 76.4 45.2 -63.2 -50.6 17.8 -6.3 0.8 59 36AH S T 5S+ 0 0 94 36,-0.5 -1,-0.2 1,-0.3 2,-0.2 -0.818 123.0 18.9-157.5 119.4 18.3 -9.8 -0.3 60 37 H P T 5S- 0 0 72 0, 0.0 2,-0.8 0, 0.0 -1,-0.3 0.584 107.0-120.6 -58.4 159.6 16.6 -12.0 0.4 61 38 H Q T 5 + 0 0 62 -2,-0.2 2,-0.3 -3,-0.1 233,-0.3 -0.740 57.0 140.2 -81.2 112.8 14.0 -9.3 1.2 62 39 H E E < -K 57 0D 66 -5,-0.8 -5,-4.6 -2,-0.8 2,-0.5 -0.994 58.7-102.0-155.5 157.6 13.1 -9.8 4.8 63 40 H L E +K 56 0D 32 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.716 34.4 177.6 -77.5 122.5 12.3 -8.1 8.0 64 41 H L E - 0 0 33 -9,-2.9 2,-0.3 -2,-0.5 171,-0.3 0.840 55.4 -52.0 -91.3 -46.4 15.4 -8.3 10.2 65 42 H b E -K 55 0D 6 -10,-0.9 -10,-2.7 171,-0.1 -1,-0.4 -0.960 57.1 -83.8-176.9 178.1 14.3 -6.4 13.3 66 43 H G E +K 54 0D 1 171,-3.0 12,-0.4 -2,-0.3 2,-0.3 -0.341 40.3 173.9 -94.4 176.7 12.7 -3.2 14.6 67 44 H A E -K 53 0D 0 -14,-1.0 -14,-2.7 10,-0.1 2,-0.3 -0.904 21.5-120.0-170.0 176.9 14.6 0.1 15.2 68 45 H S E -KM 52 76D 0 8,-2.0 8,-3.3 -2,-0.3 2,-0.6 -0.990 13.0-126.7-143.0 144.4 13.8 3.7 16.1 69 46 H L E + M 0 75D 0 -18,-1.6 86,-2.3 -2,-0.3 6,-0.2 -0.822 27.4 171.9 -90.9 117.2 14.4 7.1 14.6 70 47 H I - 0 0 0 4,-2.5 2,-0.3 -2,-0.6 5,-0.1 0.493 68.9 -12.2-104.6 -12.0 16.1 9.4 17.2 71 48 H S S S- 0 0 0 3,-1.0 3,-0.5 -70,-0.1 -1,-0.2 -0.940 91.0 -73.1-167.3-174.4 16.8 12.3 14.9 72 49 H D S S+ 0 0 52 -2,-0.3 74,-2.4 1,-0.2 72,-0.1 0.706 129.3 24.9 -69.7 -14.9 16.7 13.0 11.2 73 50 H R S S+ 0 0 39 72,-0.2 69,-3.5 1,-0.1 2,-0.4 0.326 108.6 80.4-124.9 0.8 19.8 11.0 10.4 74 51 H W E - N 0 141D 0 -3,-0.5 -4,-2.5 67,-0.2 -3,-1.0 -0.955 46.4-172.2-126.8 135.1 20.1 8.4 13.2 75 52 H V E -MN 69 140D 0 65,-3.1 65,-2.5 -2,-0.4 2,-0.4 -0.936 12.4-149.6-120.7 143.1 18.5 5.1 14.0 76 53 H L E +MN 68 139D 0 -8,-3.3 -8,-2.0 -2,-0.4 2,-0.3 -0.900 29.2 146.0-113.7 136.1 18.8 3.1 17.2 77 54 H T E - N 0 138D 0 61,-2.9 61,-2.2 -2,-0.4 2,-0.4 -0.862 50.1 -74.6-151.8-176.4 18.7 -0.6 17.3 78 55 H A > - 0 0 0 -12,-0.4 3,-1.8 59,-0.3 4,-0.5 -0.777 33.9-132.1 -90.7 133.8 20.0 -3.7 19.1 79 56 H A G >> S+ 0 0 0 -2,-0.4 4,-2.6 1,-0.3 3,-1.8 0.855 104.1 62.6 -50.5 -39.0 23.6 -4.7 18.3 80 57 H H G 34 S+ 0 0 22 1,-0.3 -1,-0.3 2,-0.2 178,-0.0 0.718 88.3 68.6 -66.3 -17.4 22.5 -8.4 17.8 81 58 H b G <4 S+ 0 0 3 -3,-1.8 -1,-0.3 1,-0.1 -2,-0.2 0.774 116.6 25.5 -69.0 -25.8 20.2 -7.4 15.0 82 59 H L T <4 S+ 0 0 0 -3,-1.8 9,-3.7 -4,-0.5 2,-0.4 0.812 128.1 35.1-103.9 -37.6 23.4 -6.7 13.1 83 60 H L E < +Q 90 0E 37 -4,-2.6 -1,-0.3 7,-0.2 7,-0.2 -0.988 50.4 140.7-135.7 123.1 26.1 -8.9 14.7 84 60AH Y E > > -Q 89 0E 55 5,-3.4 3,-2.8 -2,-0.4 5,-2.2 -0.509 20.3-174.2-161.0 74.8 25.9 -12.3 16.2 85 60BH P G > 5S+ 0 0 47 0, 0.0 3,-2.4 0, 0.0 5,-0.1 0.802 78.5 69.1 -43.4 -40.8 28.9 -14.5 15.4 86 60CH P G 3 5S+ 0 0 66 0, 0.0 44,-0.0 0, 0.0 0, 0.0 0.714 112.1 33.7 -58.6 -16.5 27.5 -17.6 17.0 87 60DH W G < 5S- 0 0 198 -3,-2.8 3,-0.1 2,-0.1 0, 0.0 0.112 118.4-108.5-122.1 17.1 25.0 -17.7 14.2 88 60EH D T < 5 + 0 0 153 -3,-2.4 2,-0.7 1,-0.2 0, 0.0 0.789 66.6 153.7 61.5 30.7 27.2 -16.3 11.6 89 60FH K E < +Q 84 0E 51 -5,-2.2 -5,-3.4 1,-0.1 -1,-0.2 -0.800 3.6 147.4 -97.7 119.3 25.3 -13.1 11.6 90 60GH N E -Q 83 0E 113 -2,-0.7 -7,-0.2 -7,-0.2 2,-0.2 -0.520 24.8-168.1-147.4 77.5 27.3 -10.1 10.6 91 60HH F - 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