==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=18-DEC-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 08-DEC-10 3PWB . COMPND 2 MOLECULE: CATIONIC TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR A.TZIRIDIS,P.NEUMANN,P.KOLENKO,M.T.STUBBS . 223 1 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9220.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 137 61.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 74 33.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 1.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 . 15 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 20 9.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 15 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 0 1 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 . 5 1 3 5 2 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 ANTIPARALLEL BRIDGES PER LADDER . 0 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 16 A I 0 0 3 0, 0.0 2,-0.4 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 122.8 -2.5 14.1 48.0 2 17 A V B +A 171 0A 11 169,-3.0 169,-2.0 1,-0.2 123,-0.1 -0.909 360.0 10.3-109.1 135.5 -0.2 14.0 51.0 3 18 A G S S+ 0 0 47 121,-0.5 -1,-0.2 -2,-0.4 169,-0.1 0.663 104.4 115.0 75.0 16.5 1.3 10.7 52.2 4 19 A G - 0 0 33 -3,-0.3 2,-0.3 167,-0.1 134,-0.2 -0.020 58.2-117.6 -99.7-155.4 0.2 8.9 49.1 5 20 A Y E -B 137 0B 100 132,-2.5 132,-3.1 -3,-0.1 2,-0.5 -0.933 34.0 -82.1-145.2 164.7 2.0 7.3 46.2 6 21 A T E -B 136 0B 74 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.612 36.8-152.6 -71.3 117.9 2.3 7.6 42.4 7 22 A a - 0 0 18 128,-1.8 -1,-0.2 -2,-0.5 129,-0.1 0.901 36.7-115.3 -58.9 -44.8 -0.7 5.8 40.9 8 23 A G > - 0 0 26 127,-0.5 3,-2.1 -3,-0.1 4,-0.3 0.045 47.8 -52.1 106.4 137.2 0.9 4.8 37.7 9 24 A A T 3 S- 0 0 48 1,-0.3 44,-0.1 2,-0.1 43,-0.0 -0.124 118.4 -14.1 -52.7 122.9 -0.1 6.1 34.2 10 25 A N T 3 S+ 0 0 23 42,-0.4 -1,-0.3 2,-0.1 43,-0.1 0.604 91.8 127.4 62.9 17.9 -3.8 5.7 33.4 11 26 A T S < S+ 0 0 82 -3,-2.1 -2,-0.1 1,-0.3 -1,-0.1 0.582 76.2 48.0 -78.7 -10.7 -4.3 3.3 36.3 12 27 A V S > S+ 0 0 7 -4,-0.3 3,-2.3 1,-0.1 -1,-0.3 -0.676 75.3 172.7-120.7 72.8 -7.2 5.5 37.5 13 28 A P T 3 S+ 0 0 34 0, 0.0 88,-1.5 0, 0.0 38,-0.3 0.618 70.9 58.0 -70.3 -9.1 -8.9 5.8 34.1 14 29 A Y T 3 S+ 0 0 21 86,-0.2 15,-2.5 88,-0.1 2,-0.4 0.491 81.4 109.1 -90.6 -7.0 -12.0 7.7 35.4 15 30 A Q E < -J 28 0C 5 -3,-2.3 37,-0.4 13,-0.2 36,-0.4 -0.565 49.4-172.0 -74.9 126.5 -9.9 10.5 36.8 16 31 A V E -J 27 0C 0 11,-2.7 11,-1.0 -2,-0.4 2,-0.5 -0.848 17.9-141.5-115.2 156.0 -10.2 13.8 35.0 17 32 A S E -JK 26 49C 1 32,-2.2 32,-2.6 -2,-0.3 2,-0.5 -0.963 15.4-142.8-109.4 129.7 -8.3 17.1 35.3 18 33 A L E -JK 25 48C 0 7,-3.4 6,-2.6 -2,-0.5 7,-1.0 -0.859 23.1-165.7 -92.3 128.8 -10.3 20.2 35.0 19 34 A N E +JK 23 47C 22 28,-2.6 28,-2.3 -2,-0.5 4,-0.2 -0.949 31.9 166.4-122.8 129.1 -8.3 22.9 33.1 20 37 A S S S- 0 0 30 2,-2.2 3,-0.1 -2,-0.4 26,-0.1 -0.323 98.5 -46.6-127.2 48.5 -8.8 26.6 32.8 21 38 A G S S+ 0 0 69 26,-0.1 2,-0.3 24,-0.0 -2,-0.1 0.176 140.1 25.5 103.5 -10.2 -5.3 27.3 31.5 22 39 A Y S S- 0 0 131 -4,-0.0 -2,-2.2 0, 0.0 2,-0.4 -0.936 104.4 -76.2-170.3 159.8 -4.0 25.1 34.3 23 40 A H E +J 19 0C 37 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.553 51.5 159.6 -69.4 124.9 -5.2 22.3 36.4 24 41 A F E - 0 0 25 -6,-2.6 2,-0.3 1,-0.4 151,-0.2 0.601 59.2 -1.8-122.6 -17.6 -7.6 23.6 39.0 25 42 A b E -J 18 0C 7 -7,-1.0 -7,-3.4 151,-0.1 -1,-0.4 -0.981 61.5-117.0-164.0 161.2 -9.6 20.6 40.2 26 43 A G E +J 17 0C 1 151,-2.6 12,-0.4 -2,-0.3 2,-0.3 -0.339 28.1 176.9 -93.1-178.7 -10.3 16.9 39.7 27 44 A G E -J 16 0C 0 -11,-1.0 -11,-2.7 10,-0.1 2,-0.4 -0.939 24.6-116.7-173.2 170.0 -13.5 15.2 38.5 28 45 A S E -JL 15 36C 0 8,-2.4 8,-2.7 -2,-0.3 2,-0.5 -0.992 18.7-130.1-128.9 130.5 -14.8 11.7 37.7 29 46 A L E + L 0 35C 0 -15,-2.5 74,-2.3 -2,-0.4 6,-0.2 -0.653 28.4 172.3 -76.2 121.1 -16.0 10.4 34.3 30 47 A I E - 0 0 19 4,-2.4 2,-0.3 -2,-0.5 75,-0.2 0.628 67.8 -6.5-110.7 -16.8 -19.4 8.7 34.9 31 48 A N E > S- L 0 34C 53 3,-1.4 3,-0.8 70,-0.1 -1,-0.3 -0.925 90.5 -79.2-156.4-176.8 -20.3 8.1 31.2 32 49 A S T 3 S+ 0 0 40 -2,-0.3 62,-2.9 1,-0.2 60,-0.1 0.761 127.8 26.5 -60.9 -22.2 -18.9 9.1 27.9 33 50 A Q T 3 S+ 0 0 50 60,-0.2 57,-3.0 1,-0.1 2,-0.4 0.382 110.6 69.9-125.1 8.8 -20.3 12.6 28.0 34 51 A W E < -LM 31 89C 10 -3,-0.8 -4,-2.4 55,-0.2 -3,-1.4 -0.984 48.0-174.0-135.2 136.7 -20.7 13.5 31.7 35 52 A V E -LM 29 88C 0 53,-2.5 53,-2.4 -2,-0.4 2,-0.4 -0.959 13.6-148.5-121.3 141.8 -18.2 14.3 34.5 36 53 A V E +LM 28 87C 1 -8,-2.7 -8,-2.4 -2,-0.4 2,-0.2 -0.915 29.9 147.6-111.0 143.3 -19.0 14.8 38.2 37 54 A S E - M 0 86C 0 49,-2.7 49,-2.6 -2,-0.4 2,-0.3 -0.766 49.3 -63.2-149.0-165.6 -17.0 17.1 40.4 38 55 A A > - 0 0 0 -12,-0.4 3,-1.5 47,-0.3 47,-0.3 -0.724 32.9-132.4 -94.5 141.7 -17.5 19.4 43.3 39 56 A A G > S+ 0 0 2 -2,-0.3 3,-2.1 1,-0.3 -1,-0.1 0.817 105.8 64.6 -55.0 -33.8 -19.7 22.6 43.2 40 57 A H G 3 S+ 0 0 49 1,-0.3 -1,-0.3 41,-0.1 137,-0.0 0.686 93.3 62.8 -72.7 -11.0 -16.9 24.6 44.8 41 58 A b G < S+ 0 0 4 -3,-1.5 -1,-0.3 -15,-0.1 -2,-0.2 0.518 77.8 134.1 -80.8 -7.7 -14.8 23.9 41.7 42 59 A Y < + 0 0 128 -3,-2.1 2,-0.3 -4,-0.2 -3,-0.1 -0.140 21.0 133.6 -51.8 129.8 -17.4 25.8 39.5 43 60 A K - 0 0 56 0, 0.0 3,-0.3 0, 0.0 2,-0.2 -0.957 51.9-101.7-158.9 170.4 -16.0 28.3 37.0 44 61 A S S S+ 0 0 96 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.510 95.3 44.7 -85.3 164.4 -16.5 29.3 33.4 45 62 A G S S+ 0 0 64 1,-0.2 2,-0.5 -2,-0.2 -1,-0.2 0.813 73.1 168.7 75.9 32.5 -14.0 28.2 30.7 46 63 A I - 0 0 10 -3,-0.3 21,-2.2 -26,-0.1 2,-0.5 -0.665 17.4-173.2 -87.7 125.9 -13.6 24.6 31.7 47 64 A Q E -KN 19 66C 51 -28,-2.3 -28,-2.6 -2,-0.5 2,-0.5 -0.986 20.3-138.8-111.3 127.2 -11.9 22.1 29.5 48 65 A V E -KN 18 65C 0 17,-2.8 17,-2.6 -2,-0.5 2,-0.6 -0.725 13.7-158.0 -85.4 128.3 -12.1 18.5 30.7 49 66 A R E -KN 17 64C 50 -32,-2.6 -32,-2.2 -2,-0.5 3,-0.3 -0.940 13.2-175.7-112.9 114.3 -8.8 16.6 30.2 50 67 A L E + N 0 63C 3 13,-3.3 13,-1.9 -2,-0.6 -34,-0.1 -0.672 60.5 30.0-104.4 160.3 -9.1 12.8 30.1 51 69 A G S S+ 0 0 5 -36,-0.4 2,-0.3 -38,-0.3 10,-0.3 0.773 84.5 158.6 66.4 25.9 -6.5 10.1 30.0 52 70 A E + 0 0 10 -37,-0.4 -42,-0.4 -3,-0.3 -1,-0.2 -0.615 21.8 148.3 -84.4 138.7 -4.0 12.2 31.9 53 71 A D S S+ 0 0 13 1,-0.4 2,-0.7 -2,-0.3 -1,-0.1 0.325 80.4 29.7-115.7 -84.5 -1.0 11.2 33.8 54 72 A N S > S- 0 0 30 80,-0.2 3,-1.3 1,-0.2 -1,-0.4 -0.633 72.8-160.8 -70.2 111.8 1.6 13.9 33.6 55 73 A I T 3 S+ 0 0 29 78,-2.8 -1,-0.2 -2,-0.7 79,-0.1 0.532 87.2 52.5 -78.0 -1.7 -0.6 17.0 33.2 56 74 A N T 3 S+ 0 0 117 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.328 105.0 59.2-109.3 2.7 2.4 19.0 31.8 57 75 A V S < S- 0 0 72 -3,-1.3 2,-0.8 76,-0.2 -4,-0.3 -0.999 77.1-130.3-135.0 131.4 3.4 16.6 29.1 58 76 A V + 0 0 115 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.734 33.2 173.6 -79.1 111.2 1.4 15.3 26.1 59 77 A E - 0 0 98 -2,-0.8 -1,-0.2 -5,-0.2 -7,-0.0 0.539 50.5 -99.5-105.1 -8.8 2.0 11.6 26.5 60 78 A G S S+ 0 0 58 -9,-0.0 -2,-0.1 0, 0.0 -9,-0.0 0.307 104.2 75.9 114.9 -7.7 -0.3 10.2 23.9 61 79 A N + 0 0 64 -10,-0.3 -9,-0.1 38,-0.0 2,-0.1 0.383 66.3 118.7-118.7 4.8 -3.5 9.0 25.7 62 80 A E - 0 0 34 -13,-0.0 2,-0.4 2,-0.0 -11,-0.2 -0.320 40.1-167.7 -71.9 148.9 -5.2 12.3 26.4 63 81 A Q E -N 50 0C 44 -13,-1.9 -13,-3.3 -2,-0.1 2,-0.6 -0.974 7.3-164.3-130.3 123.7 -8.6 13.6 25.2 64 82 A F E +N 49 0C 79 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.936 15.8 169.0-105.4 123.2 -9.3 17.3 25.8 65 83 A I E -N 48 0C 15 -17,-2.6 -17,-2.8 -2,-0.6 2,-0.1 -0.998 29.4-125.1-135.5 132.9 -13.0 18.2 25.4 66 84 A S E -N 47 0C 49 -2,-0.4 25,-3.2 -19,-0.2 26,-0.3 -0.421 28.5-110.0 -73.4 152.1 -14.7 21.5 26.4 67 85 A A E -O 90 0C 21 -21,-2.2 23,-0.3 23,-0.2 3,-0.1 -0.597 25.6-172.6 -75.8 136.2 -17.6 21.6 28.7 68 86 A S E S+ 0 0 66 21,-3.0 2,-0.3 1,-0.4 22,-0.2 0.749 72.4 10.7 -96.2 -32.1 -20.9 22.5 27.1 69 87 A K E -O 89 0C 93 20,-1.3 20,-3.0 2,-0.0 2,-0.4 -0.998 58.9-160.9-147.9 139.4 -22.9 22.8 30.3 70 88 A S E -O 88 0C 43 -2,-0.3 2,-0.5 18,-0.2 18,-0.2 -0.977 6.6-168.1-117.3 139.5 -22.2 22.9 34.0 71 89 A I E -O 87 0C 37 16,-3.2 16,-2.6 -2,-0.4 2,-0.2 -0.889 5.1-160.8-131.2 100.1 -24.9 22.2 36.6 72 90 A V E -O 86 0C 46 -2,-0.5 14,-0.2 14,-0.2 12,-0.1 -0.545 45.3 -85.6 -70.8 143.4 -24.1 23.0 40.2 73 91 A H > - 0 0 20 12,-2.3 3,-2.0 10,-0.3 -1,-0.1 -0.214 35.9-123.6 -52.2 139.5 -26.4 21.2 42.6 74 92 A P T 3 S+ 0 0 96 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.827 111.1 42.2 -55.5 -31.3 -29.7 23.2 43.1 75 93 A S T 3 S+ 0 0 71 8,-0.1 -2,-0.1 2,-0.1 2,-0.1 0.195 78.2 144.5-102.9 11.9 -29.0 23.2 46.9 76 94 A Y < - 0 0 51 -3,-2.0 2,-0.6 9,-0.1 7,-0.2 -0.347 31.1-164.1 -53.9 128.3 -25.3 24.0 46.9 77 95 A N B >> -P 82 0D 64 5,-2.0 4,-1.9 1,-0.1 5,-0.6 -0.944 8.5-166.3-118.4 104.7 -24.5 26.2 49.9 78 96 A S T 45S+ 0 0 82 -2,-0.6 -1,-0.1 1,-0.2 -2,-0.0 0.720 85.8 60.1 -69.6 -17.8 -21.0 27.8 49.4 79 97 A E T 45S+ 0 0 177 1,-0.2 -1,-0.2 3,-0.1 -2,-0.0 0.895 123.7 17.5 -70.3 -42.7 -21.0 28.9 53.1 80 98 A T T 45S- 0 0 65 -3,-0.5 -2,-0.2 2,-0.1 -1,-0.2 0.460 96.3-127.4-107.9 -6.3 -21.3 25.4 54.5 81 99 A Y T ><5 + 0 0 70 -4,-1.9 3,-0.9 1,-0.2 -3,-0.2 0.601 51.1 161.7 56.5 16.6 -20.3 23.4 51.4 82 100 A N B 3 < +P 77 0D 39 -5,-0.6 -5,-2.0 1,-0.3 -1,-0.2 -0.438 67.0 14.1 -63.5 136.9 -23.5 21.4 51.9 83 101 A N T 3 S- 0 0 17 -7,-0.2 2,-2.1 1,-0.2 -10,-0.3 0.909 80.2-179.9 61.8 44.3 -24.3 19.6 48.6 84 102 A D < + 0 0 0 -3,-0.9 2,-0.3 75,-0.2 123,-0.2 -0.496 35.7 114.0 -77.4 75.9 -20.9 20.2 47.1 85 103 A I - 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