==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-DEC-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 09-DEC-11 3V0X . 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) . 9556.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 132 59.2 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 . 73 32.7 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 . 13 5.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 22 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 11 4.9 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 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 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 2 2 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 2 0, 0.0 2,-0.4 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 124.1 -8.1 -21.2 -14.0 2 17 A V B +A 171 0A 9 169,-2.7 169,-1.7 1,-0.2 123,-0.1 -0.860 360.0 7.9-102.8 130.1 -10.4 -20.7 -17.1 3 18 A G S S+ 0 0 45 121,-0.5 -1,-0.2 -2,-0.4 169,-0.1 0.599 103.5 111.7 81.3 11.4 -11.9 -23.7 -18.8 4 19 A G - 0 0 33 -3,-0.3 2,-0.3 167,-0.2 134,-0.2 0.008 60.4-111.7 -99.0-154.4 -10.9 -26.2 -16.1 5 20 A Y E -B 137 0B 117 132,-2.7 132,-2.9 -3,-0.1 2,-0.4 -0.912 34.8 -83.6-141.0 160.6 -12.7 -28.3 -13.5 6 21 A T E -B 136 0B 71 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.588 38.1-150.6 -65.6 119.9 -13.1 -28.5 -9.8 7 22 A a - 0 0 19 128,-2.1 -1,-0.2 -2,-0.4 129,-0.1 0.920 34.3-114.7 -59.2 -45.2 -10.2 -30.6 -8.6 8 23 A G > - 0 0 27 127,-0.4 3,-2.0 -3,-0.1 4,-0.3 0.061 48.3 -55.1 103.8 134.8 -11.8 -32.2 -5.5 9 24 A A T 3 S- 0 0 55 1,-0.3 44,-0.1 2,-0.1 43,-0.1 -0.102 119.3 -12.7 -46.2 121.9 -10.8 -31.6 -1.9 10 25 A N T 3 S+ 0 0 28 42,-0.4 -1,-0.3 2,-0.1 43,-0.1 0.648 89.8 128.0 58.4 25.8 -7.1 -32.3 -1.4 11 26 A T S < S+ 0 0 82 -3,-2.0 -1,-0.1 1,-0.3 -2,-0.1 0.606 78.1 47.2 -80.9 -13.7 -6.5 -34.1 -4.7 12 27 A V S > S+ 0 0 7 -4,-0.3 3,-1.9 87,-0.1 -1,-0.3 -0.729 75.6 174.0-121.5 75.9 -3.6 -31.8 -5.4 13 28 A P T 3 S+ 0 0 30 0, 0.0 88,-1.4 0, 0.0 38,-0.4 0.619 71.5 58.4 -74.5 -8.0 -1.9 -32.1 -2.0 14 29 A Y T 3 S+ 0 0 21 86,-0.2 15,-2.4 88,-0.1 2,-0.3 0.484 81.0 111.2 -91.3 -7.5 1.3 -30.1 -2.9 15 30 A Q E < -J 28 0C 6 -3,-1.9 36,-0.4 13,-0.2 37,-0.4 -0.518 47.8-173.8 -70.9 125.3 -0.9 -27.0 -3.8 16 31 A V E -J 27 0C 0 11,-2.4 11,-1.0 -2,-0.3 2,-0.5 -0.862 18.1-142.2-115.0 154.3 -0.5 -24.1 -1.4 17 32 A S E -JK 26 49C 1 32,-2.2 32,-2.5 -2,-0.3 2,-0.5 -0.976 15.0-142.1-108.2 133.2 -2.3 -20.8 -1.2 18 33 A L E -JK 25 48C 0 7,-3.6 6,-2.5 -2,-0.5 7,-1.0 -0.853 23.3-167.4 -91.7 130.1 -0.2 -17.7 -0.2 19 34 A N E +JK 23 47C 19 28,-2.6 28,-2.2 -2,-0.5 4,-0.2 -0.934 31.4 169.2-126.5 128.8 -2.2 -15.4 2.1 20 37 A S S S- 0 0 32 2,-2.2 3,-0.1 -2,-0.4 26,-0.1 -0.297 98.3 -49.5-123.8 48.4 -1.6 -11.8 3.2 21 38 A G S S+ 0 0 68 26,-0.1 2,-0.3 1,-0.0 -2,-0.1 0.266 140.5 32.6 95.0 -7.1 -5.0 -11.4 4.7 22 39 A Y S S- 0 0 137 -4,-0.1 -2,-2.2 0, 0.0 2,-0.2 -0.909 103.7 -82.9-163.1 153.1 -6.5 -12.8 1.5 23 40 A H E +J 19 0C 34 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.475 51.4 158.0 -57.3 130.3 -5.3 -15.3 -1.2 24 41 A F E + 0 0 32 -6,-2.5 2,-0.3 1,-0.4 151,-0.2 0.562 58.9 3.1-130.6 -18.1 -3.0 -13.7 -3.6 25 42 A b E -J 18 0C 7 -7,-1.0 -7,-3.6 151,-0.1 -1,-0.4 -0.983 61.4-121.3-161.5 162.8 -0.9 -16.5 -5.2 26 43 A G E -J 17 0C 1 151,-3.0 12,-0.4 -2,-0.3 2,-0.3 -0.409 25.6-178.6 -98.5-177.8 -0.3 -20.2 -5.3 27 44 A G E -J 16 0C 0 -11,-1.0 -11,-2.4 -2,-0.2 2,-0.4 -0.926 23.4-118.5-171.8 168.2 2.8 -22.2 -4.5 28 45 A S E -JL 15 36C 0 8,-2.2 8,-2.6 -2,-0.3 2,-0.6 -0.998 19.9-129.8-128.5 129.3 4.0 -25.8 -4.5 29 46 A L E + L 0 35C 1 -15,-2.4 74,-2.6 -2,-0.4 6,-0.2 -0.700 27.4 175.1 -77.8 116.2 5.2 -27.7 -1.4 30 47 A I E - 0 0 15 4,-2.4 2,-0.3 -2,-0.6 75,-0.2 0.624 68.2 -16.6-100.3 -17.3 8.6 -29.3 -2.3 31 48 A N E > S- L 0 34C 42 3,-1.2 3,-0.9 70,-0.1 -1,-0.3 -0.930 89.1 -72.1-165.6-170.2 9.4 -30.6 1.2 32 49 A S T 3 S+ 0 0 37 -2,-0.3 62,-3.4 1,-0.3 60,-0.1 0.680 128.3 29.9 -70.0 -15.8 8.2 -30.1 4.8 33 50 A Q T 3 S+ 0 0 76 60,-0.2 57,-3.1 1,-0.1 2,-0.4 0.441 109.9 67.9-119.1 -1.0 9.8 -26.8 5.2 34 51 A W E < -LM 31 89C 7 -3,-0.9 -4,-2.4 55,-0.2 -3,-1.2 -0.977 47.2-169.2-138.4 137.2 9.9 -25.2 1.7 35 52 A V E -LM 29 88C 0 53,-2.7 53,-2.6 -2,-0.4 2,-0.5 -0.940 13.9-148.2-119.6 138.2 7.5 -23.8 -0.9 36 53 A V E +LM 28 87C 0 -8,-2.6 -8,-2.2 -2,-0.4 2,-0.2 -0.935 33.8 146.7-102.4 133.2 8.3 -22.8 -4.5 37 54 A S E - M 0 86C 0 49,-2.5 49,-2.5 -2,-0.5 2,-0.3 -0.721 50.0 -66.7-143.8-167.6 6.4 -19.9 -6.0 38 55 A A > - 0 0 0 -12,-0.4 3,-1.5 47,-0.3 47,-0.3 -0.730 30.5-133.7 -91.5 141.4 6.9 -17.1 -8.5 39 56 A A G > S+ 0 0 3 -2,-0.3 3,-2.1 1,-0.3 -1,-0.1 0.834 108.3 63.2 -57.4 -35.7 9.2 -14.2 -7.8 40 57 A H G 3 S+ 0 0 52 1,-0.3 -1,-0.3 41,-0.1 137,-0.0 0.604 94.8 62.3 -68.4 -12.1 6.5 -11.8 -8.9 41 58 A b G < S+ 0 0 4 -3,-1.5 -1,-0.3 2,-0.0 -2,-0.2 0.436 77.9 132.4 -85.1 -1.6 4.4 -13.2 -6.0 42 59 A Y < + 0 0 124 -3,-2.1 2,-0.3 -4,-0.1 -3,-0.1 -0.248 24.0 140.9 -50.1 129.4 7.0 -11.8 -3.6 43 60 A K - 0 0 58 0, 0.0 3,-0.3 0, 0.0 2,-0.1 -0.961 48.8-101.7-161.0 163.6 5.6 -9.8 -0.7 44 61 A S S S+ 0 0 98 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.488 95.7 30.6 -77.2 154.4 6.2 -9.3 3.1 45 62 A G S S+ 0 0 70 1,-0.2 2,-0.4 -2,-0.1 -1,-0.2 0.934 76.2 173.3 69.5 47.7 4.0 -11.0 5.7 46 63 A I - 0 0 9 -3,-0.3 21,-2.3 21,-0.1 2,-0.5 -0.707 18.8-164.0 -91.2 135.3 3.1 -14.2 3.9 47 64 A Q E -KN 19 66C 53 -28,-2.2 -28,-2.6 -2,-0.4 2,-0.5 -0.993 15.7-142.0-113.0 128.2 1.2 -17.0 5.6 48 65 A V E -KN 18 65C 0 17,-2.9 17,-2.7 -2,-0.5 2,-0.6 -0.758 12.1-159.7 -90.2 132.8 1.4 -20.2 3.7 49 66 A R E -KN 17 64C 49 -32,-2.5 -32,-2.2 -2,-0.5 3,-0.3 -0.949 12.7-179.3-119.6 114.9 -1.9 -22.3 3.8 50 67 A L E + N 0 63C 3 13,-3.0 13,-1.9 -2,-0.6 -34,-0.1 -0.643 61.2 35.9-105.8 161.4 -1.6 -26.0 3.1 51 69 A G S S+ 0 0 5 -36,-0.4 10,-0.3 -38,-0.4 2,-0.2 0.661 84.8 154.7 71.5 16.9 -4.3 -28.7 3.0 52 70 A E + 0 0 11 -37,-0.4 -42,-0.4 -3,-0.3 -1,-0.2 -0.530 21.9 147.4 -80.9 138.3 -6.7 -26.1 1.4 53 71 A D S S+ 0 0 12 1,-0.4 2,-0.7 4,-0.3 -1,-0.2 0.345 81.1 32.4-118.6 -78.2 -9.7 -26.8 -0.7 54 72 A N S > S- 0 0 28 80,-0.2 3,-1.2 1,-0.2 -1,-0.4 -0.673 71.9-161.8 -75.5 113.7 -12.2 -24.0 0.1 55 73 A I T 3 S+ 0 0 30 78,-2.5 -1,-0.2 -2,-0.7 79,-0.1 0.564 87.7 51.8 -76.7 -6.4 -10.0 -21.0 1.0 56 74 A N T 3 S+ 0 0 120 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.361 105.6 58.5-105.3 0.4 -13.0 -19.3 2.7 57 75 A V S < S- 0 0 74 -3,-1.2 2,-0.8 76,-0.2 -4,-0.3 -0.995 77.7-128.2-135.4 130.3 -14.0 -22.2 5.0 58 76 A V + 0 0 114 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.685 33.2 174.5 -73.6 110.0 -12.0 -24.1 7.6 59 77 A E - 0 0 96 -2,-0.8 -1,-0.2 -5,-0.2 -7,-0.0 0.537 49.8-101.2-100.3 -8.8 -12.7 -27.7 6.5 60 78 A G S S+ 0 0 61 0, 0.0 -2,-0.1 0, 0.0 -9,-0.0 0.376 105.2 75.6 108.5 -7.1 -10.4 -29.6 8.9 61 79 A N + 0 0 62 -10,-0.3 -9,-0.1 38,-0.0 -3,-0.0 0.396 66.8 121.2-115.3 5.2 -7.3 -30.4 6.9 62 80 A E - 0 0 34 -13,-0.0 2,-0.4 -11,-0.0 -11,-0.2 -0.283 39.0-169.5 -69.2 145.3 -5.6 -27.0 6.8 63 81 A Q E -N 50 0C 46 -13,-1.9 -13,-3.0 2,-0.1 2,-0.6 -0.962 7.3-166.0-127.2 120.8 -2.1 -26.1 8.1 64 82 A F E +N 49 0C 77 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.921 15.0 170.3-103.3 124.2 -1.4 -22.4 8.3 65 83 A I E -N 48 0C 15 -17,-2.7 -17,-2.9 -2,-0.6 2,-0.1 -0.996 29.8-122.6-136.5 133.2 2.3 -21.6 8.8 66 84 A S E -N 47 0C 51 -2,-0.4 25,-2.8 -19,-0.2 2,-0.3 -0.346 29.6-111.0 -69.6 145.7 4.1 -18.2 8.6 67 85 A A E -O 90 0C 18 -21,-2.3 23,-0.2 23,-0.2 3,-0.1 -0.620 25.5-170.9 -71.6 134.2 6.9 -17.7 6.2 68 86 A S E S+ 0 0 65 21,-3.1 2,-0.3 1,-0.4 22,-0.2 0.750 71.9 2.8 -92.5 -30.0 10.3 -17.3 8.0 69 87 A K E -O 89 0C 93 20,-1.1 20,-2.9 2,-0.0 -1,-0.4 -0.987 58.7-155.4-154.6 144.6 12.3 -16.2 4.9 70 88 A S E -O 88 0C 40 -2,-0.3 2,-0.4 18,-0.2 18,-0.2 -0.963 8.3-166.2-119.8 141.3 11.6 -15.6 1.2 71 89 A I E -O 87 0C 33 16,-3.1 16,-2.7 -2,-0.4 2,-0.2 -0.902 4.7-160.6-132.3 101.7 14.4 -15.9 -1.4 72 90 A V E -O 86 0C 48 -2,-0.4 14,-0.2 14,-0.3 12,-0.1 -0.571 44.2 -85.9 -73.6 144.1 13.7 -14.4 -4.8 73 91 A H > - 0 0 24 12,-2.4 3,-1.8 10,-0.3 -1,-0.1 -0.211 37.1-122.6 -50.7 140.7 15.9 -15.9 -7.5 74 92 A P T 3 S+ 0 0 101 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.804 109.9 40.1 -59.6 -25.6 19.2 -13.9 -7.6 75 93 A S T 3 S+ 0 0 73 8,-0.1 2,-0.1 2,-0.1 -2,-0.1 0.171 78.4 145.6-109.7 18.1 18.6 -13.0 -11.4 76 94 A Y < - 0 0 58 -3,-1.8 2,-0.6 9,-0.1 7,-0.2 -0.361 30.4-163.9 -57.5 128.1 14.9 -12.3 -11.3 77 95 A N B >> -P 82 0D 63 5,-2.3 4,-2.0 1,-0.1 5,-0.6 -0.937 11.1-168.2-117.5 108.6 14.1 -9.6 -13.8 78 96 A S T 45S+ 0 0 75 -2,-0.6 -1,-0.1 1,-0.2 -2,-0.0 0.694 86.5 60.4 -66.8 -20.7 10.7 -8.1 -13.3 79 97 A E T 45S+ 0 0 176 1,-0.1 -1,-0.2 -3,-0.1 -3,-0.0 0.935 123.2 18.4 -71.2 -45.9 10.9 -6.3 -16.6 80 98 A T T 45S- 0 0 42 -3,-0.2 -2,-0.2 2,-0.1 77,-0.2 0.518 97.1-128.0-100.2 -8.5 11.2 -9.5 -18.7 81 99 A Y T ><5 + 0 0 73 -4,-2.0 3,-0.8 1,-0.2 2,-0.2 0.587 53.7 156.5 59.0 18.5 9.9 -12.0 -16.1 82 100 A N B 3 < +P 77 0D 34 -5,-0.6 -5,-2.3 1,-0.2 -1,-0.2 -0.505 63.8 15.6 -72.8 139.4 13.1 -14.0 -16.7 83 101 A N T 3 S+ 0 0 20 -7,-0.2 2,-2.0 1,-0.2 -10,-0.3 0.890 78.2 177.8 64.4 43.9 13.9 -16.2 -13.7 84 102 A D < + 0 0 1 -3,-0.8 2,-0.3 75,-0.1 123,-0.2 -0.492 34.8 112.9 -80.4 78.2 10.4 -15.9 -12.2 85 103 A I - 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