==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-AUG-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 04-MAY-11 3RU4 . COMPND 2 MOLECULE: CATIONIC TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR G.F.ESTEVES,C.R.SANTOS,M.M.VENTURA,J.A.R.G.BARBOSA,S.M.FREIT . 522 5 18 16 2 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19655.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 346 66.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 1.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 169 32.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 9 1.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 2 0.4 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 . 51 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 48 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 31 5.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 0 1 1 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 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 . 8 5 8 9 5 3 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 . 0 0 0 0 0 2 0 0 0 0 2 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 16 T I 0 0 2 0, 0.0 2,-0.5 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 123.9 -20.2 -4.1 17.4 2 17 T V B +A 171 0A 8 169,-3.0 169,-2.0 1,-0.2 123,-0.1 -0.858 360.0 8.3-100.3 136.3 -21.3 -0.5 17.8 3 18 T G S S+ 0 0 40 121,-0.5 -1,-0.2 -2,-0.5 169,-0.1 0.675 102.0 120.1 74.6 20.9 -25.0 0.4 17.3 4 19 T G - 0 0 31 -3,-0.4 2,-0.3 167,-0.1 134,-0.2 -0.016 57.2-116.6-100.2-158.8 -26.0 -3.2 16.9 5 20 T Y E -B 137 0B 99 132,-2.7 132,-3.2 -3,-0.1 2,-0.4 -0.932 36.3 -84.5-141.3 157.7 -28.3 -5.4 18.9 6 21 T T E -B 136 0B 69 -2,-0.3 130,-0.3 130,-0.2 129,-0.1 -0.556 38.4-148.1 -65.0 126.2 -28.1 -8.5 21.0 7 22 T a - 0 0 17 128,-2.6 -1,-0.2 -2,-0.4 2,-0.1 0.934 37.3-111.2 -65.5 -42.2 -28.2 -11.3 18.4 8 23 T G > - 0 0 25 127,-0.5 3,-2.0 -3,-0.1 4,-0.3 -0.120 50.8 -55.3 107.9 140.1 -29.9 -13.8 20.7 9 24 T A T 3 S- 0 0 55 1,-0.3 44,-0.1 -2,-0.1 43,-0.0 -0.243 118.9 -13.2 -60.0 125.2 -28.3 -16.8 22.0 10 25 T N T 3 S+ 0 0 27 42,-0.3 -1,-0.3 2,-0.2 43,-0.1 0.652 91.5 126.8 64.9 20.4 -26.8 -19.0 19.3 11 26 T T S < S+ 0 0 79 -3,-2.0 -1,-0.1 1,-0.3 -2,-0.1 0.530 76.8 48.5 -82.4 -9.2 -28.6 -17.2 16.5 12 27 T V S > S+ 0 0 3 -4,-0.3 3,-2.4 87,-0.1 -1,-0.3 -0.685 75.9 171.1-122.9 69.4 -25.3 -16.8 14.8 13 28 T P T 3 S+ 0 0 27 0, 0.0 88,-1.6 0, 0.0 38,-0.4 0.635 71.5 55.8 -72.1 -12.1 -24.2 -20.4 15.1 14 29 T Y T 3 S+ 0 0 19 86,-0.2 15,-2.9 88,-0.1 2,-0.4 0.535 82.8 106.4 -85.6 -9.2 -21.1 -20.0 13.0 15 30 T Q E < -M 28 0C 3 -3,-2.4 37,-0.4 13,-0.2 36,-0.4 -0.579 49.5-179.2 -73.5 132.6 -19.7 -17.1 15.1 16 31 T V E -M 27 0C 0 11,-2.7 11,-1.4 -2,-0.4 2,-0.4 -0.830 22.6-133.5-123.7 162.3 -16.8 -18.2 17.2 17 32 T S E -MN 26 49C 1 32,-2.5 32,-3.2 -2,-0.3 2,-0.6 -0.939 14.0-141.6-111.3 139.1 -14.7 -16.4 19.7 18 33 T L E -MN 25 48C 0 7,-3.3 6,-2.9 -2,-0.4 7,-1.1 -0.911 26.7-169.5-102.6 124.6 -11.0 -16.8 19.5 19 34 T N E +MN 23 47C 13 28,-3.2 28,-2.5 -2,-0.6 4,-0.2 -0.951 32.7 169.0-124.4 131.8 -9.7 -16.9 23.0 20 35 T S S S- 0 0 39 2,-2.3 3,-0.1 -2,-0.4 26,-0.1 -0.374 96.7 -50.9-128.9 50.0 -6.1 -16.7 24.3 21 36 T G S S+ 0 0 72 26,-0.1 2,-0.3 1,-0.0 -2,-0.1 0.348 139.8 38.6 93.6 -8.1 -7.2 -16.3 28.0 22 37 T Y S S- 0 0 102 -4,-0.0 -2,-2.3 0, 0.0 2,-0.3 -0.920 102.2 -89.4-160.9 155.5 -9.5 -13.5 26.8 23 38 T H E +M 19 0C 21 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.531 52.5 157.9 -68.3 123.3 -11.7 -13.0 23.8 24 39 T F E - 0 0 3 -6,-2.9 215,-1.8 1,-0.5 151,-0.3 0.595 59.1 -1.5-125.8 -14.9 -9.4 -11.2 21.2 25 40 T b E -M 18 0C 0 -7,-1.1 -7,-3.3 213,-0.2 -1,-0.5 -0.960 62.7-126.9-162.3 162.2 -11.0 -11.9 17.8 26 41 T G E -M 17 0C 0 151,-3.5 12,-0.4 -2,-0.3 2,-0.3 -0.409 22.9-176.2-101.7-169.7 -13.9 -13.6 16.3 27 42 T G E -M 16 0C 0 -11,-1.4 -11,-2.7 -2,-0.2 2,-0.5 -0.974 22.5-111.3-174.6 175.3 -14.1 -16.0 13.6 28 43 T S E -MO 15 36C 0 8,-2.8 8,-3.1 -2,-0.3 2,-0.4 -0.975 21.0-130.7-132.7 129.1 -16.5 -18.0 11.5 29 44 T L E + O 0 35C 0 -15,-2.9 74,-2.8 -2,-0.5 6,-0.3 -0.566 27.5 173.0 -78.7 124.3 -17.0 -21.7 11.5 30 45 T I E - 0 0 17 4,-3.2 2,-0.3 -2,-0.4 5,-0.2 0.607 66.9 -14.1-113.5 -15.1 -16.9 -22.9 7.9 31 46 T N E > S- O 0 34C 50 3,-1.7 3,-0.9 70,-0.1 -1,-0.4 -0.946 88.6 -74.8-162.8-170.7 -17.0 -26.6 8.5 32 47 T S T 3 S+ 0 0 36 -2,-0.3 62,-3.1 1,-0.3 60,-0.1 0.688 129.6 29.8 -65.1 -16.8 -16.6 -29.0 11.5 33 48 T Q T 3 S+ 0 0 81 60,-0.2 57,-3.1 1,-0.1 2,-0.4 0.451 111.5 67.4-118.0 -6.8 -12.8 -28.5 11.5 34 49 T W E < -OP 31 89C 3 -3,-0.9 -4,-3.2 55,-0.2 -3,-1.7 -0.978 46.8-173.6-135.3 140.4 -12.2 -25.1 10.2 35 50 T V E -OP 29 88C 0 53,-2.5 53,-3.4 -2,-0.4 2,-0.5 -0.969 17.8-143.2-129.2 136.9 -12.7 -21.4 11.1 36 51 T V E +OP 28 87C 0 -8,-3.1 -8,-2.8 -2,-0.4 2,-0.2 -0.839 35.2 148.6 -97.4 132.9 -12.1 -18.5 9.0 37 52 T S E - P 0 86C 0 49,-3.0 49,-2.7 -2,-0.5 2,-0.3 -0.767 49.1 -69.2-142.7-163.3 -10.8 -15.5 10.7 38 53 T A > - 0 0 0 -12,-0.4 3,-1.8 47,-0.3 47,-0.3 -0.733 32.4-132.0 -97.0 140.2 -8.5 -12.5 10.1 39 54 T A G > S+ 0 0 1 -2,-0.3 3,-1.7 1,-0.3 -1,-0.1 0.806 106.3 64.1 -60.3 -30.7 -4.8 -13.0 9.6 40 55 T H G 3 S+ 0 0 9 1,-0.3 -1,-0.3 41,-0.1 196,-0.1 0.623 94.0 63.6 -69.3 -9.7 -4.1 -10.1 12.0 41 56 T b G < S+ 0 0 2 -3,-1.8 -1,-0.3 -15,-0.1 -2,-0.2 0.393 77.4 130.0 -86.8 -4.1 -5.7 -12.3 14.7 42 57 T Y < + 0 0 115 -3,-1.7 2,-0.3 -4,-0.2 -3,-0.1 -0.254 24.2 140.1 -52.5 131.4 -3.0 -14.8 14.3 43 58 T K > - 0 0 51 -2,-0.0 3,-0.6 0, 0.0 2,-0.1 -0.956 52.3 -93.8-160.2 159.1 -1.3 -16.0 17.4 44 59 T S T 3 S+ 0 0 96 -2,-0.3 25,-0.0 1,-0.2 0, 0.0 -0.389 101.7 22.9 -58.9 146.6 -0.0 -19.2 18.9 45 60 T G T 3 S+ 0 0 71 1,-0.2 -1,-0.2 22,-0.1 2,-0.2 0.795 75.7 176.5 73.7 29.2 -2.3 -21.2 21.1 46 61 T I < - 0 0 1 -3,-0.6 21,-3.4 -26,-0.1 2,-0.5 -0.496 16.9-155.0 -65.9 137.8 -5.7 -20.0 20.0 47 62 T Q E -NQ 19 66C 47 -28,-2.5 -28,-3.2 19,-0.3 2,-0.5 -0.977 10.1-145.1-111.2 128.9 -8.6 -21.6 21.6 48 63 T V E -NQ 18 65C 0 17,-3.4 17,-3.2 -2,-0.5 2,-0.6 -0.789 9.8-158.9 -92.5 131.7 -11.7 -21.5 19.4 49 64 T R E -NQ 17 64C 47 -32,-3.2 -32,-2.5 -2,-0.5 3,-0.3 -0.963 13.4-176.4-119.8 117.2 -14.9 -21.1 21.4 50 65 T L E + Q 0 63C 0 13,-2.9 13,-2.1 -2,-0.6 -34,-0.1 -0.609 60.6 30.6-108.0 161.2 -18.0 -22.2 19.6 51 66 T G S S+ 0 0 4 -36,-0.4 2,-0.3 -38,-0.4 10,-0.2 0.758 84.3 153.0 62.0 27.8 -21.6 -22.1 20.6 52 67 T E + 0 0 6 -37,-0.4 -42,-0.3 -3,-0.3 -1,-0.2 -0.650 19.9 153.2 -87.7 140.3 -21.0 -19.0 22.7 53 68 T D S S+ 0 0 12 1,-0.5 2,-0.9 -2,-0.3 82,-0.3 0.408 79.9 33.6-117.3 -71.4 -23.5 -16.4 23.4 54 69 T N S > S- 0 0 22 80,-0.2 3,-1.1 1,-0.2 -1,-0.5 -0.739 73.4-164.5 -80.3 113.5 -22.4 -14.9 26.6 55 70 T I T 3 S+ 0 0 21 78,-3.3 -1,-0.2 -2,-0.9 79,-0.1 0.638 85.7 49.4 -77.3 -8.1 -18.6 -15.1 26.3 56 71 T N T 3 S+ 0 0 111 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.199 106.1 62.6-107.4 5.5 -18.1 -14.5 30.0 57 72 T V S < S- 0 0 71 -3,-1.1 2,-0.8 76,-0.2 -4,-0.3 -0.993 78.3-129.4-135.3 134.0 -20.5 -17.0 31.3 58 73 T V + 0 0 120 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.705 35.8 168.0 -76.9 110.6 -20.5 -20.8 30.9 59 74 T E - 0 0 93 -2,-0.8 -1,-0.2 -5,-0.2 -4,-0.0 0.563 51.7-103.9-108.3 -15.5 -24.1 -21.3 29.6 60 75 T G S S+ 0 0 58 -3,-0.1 -2,-0.1 -9,-0.0 -8,-0.1 0.358 101.8 79.9 117.2 -7.2 -23.8 -24.9 28.5 61 76 T N + 0 0 66 -10,-0.2 2,-0.1 38,-0.0 -9,-0.1 0.377 65.4 120.8-110.2 9.9 -23.6 -24.8 24.7 62 77 T E - 0 0 36 -13,-0.0 2,-0.4 2,-0.0 -11,-0.2 -0.343 41.1-168.2 -72.2 147.3 -20.0 -24.0 24.4 63 78 T Q E -Q 50 0C 36 -13,-2.1 -13,-2.9 -2,-0.1 2,-0.6 -0.985 7.1-164.4-127.2 120.7 -17.4 -26.1 22.7 64 79 T F E +Q 49 0C 81 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.931 16.2 171.3-102.9 123.0 -13.9 -25.0 23.4 65 80 T I E -Q 48 0C 12 -17,-3.2 -17,-3.4 -2,-0.6 2,-0.1 -0.993 29.3-125.1-135.2 129.0 -11.5 -26.5 20.9 66 81 T S E -Q 47 0C 57 -2,-0.4 25,-2.8 -19,-0.3 26,-0.3 -0.424 29.6-108.8 -68.0 145.0 -7.8 -25.6 20.6 67 82 T A E -R 90 0C 22 -21,-3.4 23,-0.2 23,-0.2 3,-0.1 -0.502 28.4-173.4 -65.5 130.6 -6.5 -24.4 17.2 68 83 T S E S+ 0 0 59 21,-3.5 2,-0.3 1,-0.4 22,-0.2 0.655 76.8 12.3 -93.1 -25.6 -4.3 -27.2 15.8 69 84 T K E -R 89 0C 75 20,-1.2 20,-2.8 -3,-0.1 2,-0.5 -0.986 59.2-166.2-149.3 139.0 -3.2 -25.0 12.9 70 85 T S E -R 88 0C 26 -2,-0.3 2,-0.7 18,-0.2 18,-0.3 -0.941 16.3-169.6-135.0 105.0 -3.6 -21.3 12.3 71 86 T I E -R 87 0C 40 16,-4.2 16,-3.0 -2,-0.5 2,-0.2 -0.898 4.8-159.3-111.6 105.7 -2.8 -20.6 8.7 72 87 T V E -R 86 0C 39 -2,-0.7 14,-0.3 14,-0.3 12,-0.1 -0.567 39.7 -89.8 -78.2 148.3 -2.5 -17.0 7.7 73 88 T H > - 0 0 23 12,-2.7 3,-2.3 10,-0.3 -1,-0.1 -0.297 37.1-127.2 -55.4 136.1 -2.9 -16.1 4.0 74 89 T P T 3 S+ 0 0 104 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.645 108.3 46.4 -70.0 -12.4 0.5 -16.4 2.5 75 90 T S T 3 S+ 0 0 72 8,-0.1 -2,-0.1 2,-0.1 9,-0.1 0.159 78.6 143.0-109.4 17.4 0.3 -12.8 1.1 76 91 T Y < - 0 0 48 -3,-2.3 2,-0.6 9,-0.1 7,-0.2 -0.340 36.0-160.1 -52.8 128.6 -1.0 -11.3 4.2 77 92 T N > - 0 0 18 5,-2.4 4,-2.7 1,-0.1 5,-0.4 -0.962 5.4-163.7-118.3 109.2 0.5 -7.8 4.6 78 93 T S T 4 S+ 0 0 49 -2,-0.6 -1,-0.1 1,-0.2 -2,-0.0 0.633 86.5 57.7 -72.7 -14.5 0.2 -6.8 8.2 79 94 T N T 4 S+ 0 0 57 1,-0.1 -1,-0.2 3,-0.1 -3,-0.0 0.867 123.3 18.0 -82.4 -37.7 0.9 -3.2 7.2 80 95 T T T 4 S- 0 0 32 -3,-0.2 -2,-0.2 2,-0.1 77,-0.2 0.579 97.8-127.4-108.2 -11.5 -2.0 -2.7 4.8 81 96 T L >< + 0 0 0 -4,-2.7 3,-0.8 1,-0.3 -3,-0.2 0.577 50.6 160.6 70.5 11.4 -4.1 -5.6 6.0 82 97 T N T 3 + 0 0 35 -5,-0.4 -5,-2.4 1,-0.2 -1,-0.3 -0.437 67.0 15.9 -60.3 135.9 -4.3 -6.9 2.4 83 98 T N T 3 S+ 0 0 16 -7,-0.2 2,-2.3 1,-0.2 -10,-0.3 0.900 80.8 175.6 64.4 44.0 -5.2 -10.7 2.4 84 99 T D < + 0 0 0 -3,-0.8 2,-0.3 75,-0.2 123,-0.2 -0.497 33.0 114.3 -85.3 76.1 -6.3 -10.4 6.0 85 100 T I + 0 0 0 -2,-2.3 -12,-2.7 -47,-0.3 2,-0.3 -0.998 37.6 178.9-145.2 147.6 -7.6 -13.9 6.2 86 101 T M E -PR 37 72C 0 -49,-2.7 -49,-3.0 -2,-0.3 2,-0.5 -0.996 18.2-141.6-146.6 150.2 -6.6 -16.9 8.2 87 102 T L E -PR 36 71C 0 -16,-3.0 -16,-4.2 -2,-0.3 2,-0.5 -0.945 12.3-160.8-115.4 136.4 -7.8 -20.4 8.6 88 103 T I E -PR 35 70C 0 -53,-3.4 -53,-2.5 -2,-0.5 2,-0.4 -0.950 6.1-151.8-116.7 126.9 -7.8 -22.1 11.8 89 104 T K E -PR 34 69C 34 -20,-2.8 -21,-3.5 -2,-0.5 -20,-1.2 -0.827 19.6-128.8 -98.2 136.9 -8.0 -25.8 12.0 90 105 T L E - 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