==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-NOV-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 17-NOV-10 3PMJ . 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) . 9380.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 135 60.5 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 . 69 30.9 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 . 3 1.3 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 . 16 7.2 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 . 0 0.0 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 . 3 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,-0.5 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 124.1 11.3 9.4 31.7 2 17 A V B +A 171 0A 8 169,-3.1 169,-2.2 1,-0.2 123,-0.1 -0.876 360.0 4.3-103.9 128.4 12.3 7.6 35.0 3 18 A G S S+ 0 0 45 121,-0.6 -1,-0.2 -2,-0.5 169,-0.1 0.680 103.0 118.8 75.0 20.1 10.4 4.5 36.2 4 19 A G - 0 0 35 -3,-0.3 2,-0.3 167,-0.1 134,-0.2 0.004 57.3-116.2 -96.3-156.8 8.2 4.5 33.1 5 20 A Y E -B 137 0B 92 132,-2.5 132,-2.9 -3,-0.1 2,-0.4 -0.945 34.7 -82.6-144.0 157.5 7.6 1.9 30.4 6 21 A T E -B 136 0B 75 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.552 38.1-151.1 -62.8 121.0 8.2 1.5 26.6 7 22 A a - 0 0 18 128,-2.2 -1,-0.2 -2,-0.4 129,-0.1 0.905 35.8-114.1 -61.2 -44.5 5.1 3.2 25.0 8 23 A G > - 0 0 25 127,-0.5 3,-2.0 -3,-0.1 4,-0.3 0.002 48.6 -54.6 104.8 140.2 5.0 1.1 21.9 9 24 A A T 3 S- 0 0 55 1,-0.3 44,-0.1 2,-0.1 43,-0.0 -0.220 119.1 -12.0 -58.5 123.2 5.7 2.5 18.4 10 25 A N T 3 S+ 0 0 28 42,-0.4 -1,-0.3 2,-0.1 43,-0.1 0.624 90.2 128.9 64.8 19.9 3.4 5.4 17.5 11 26 A T S < S+ 0 0 82 -3,-2.0 -2,-0.1 1,-0.3 -1,-0.1 0.566 76.9 47.6 -77.1 -11.7 1.0 4.8 20.5 12 27 A V S > S+ 0 0 7 -4,-0.3 3,-2.0 87,-0.1 -1,-0.3 -0.730 75.1 174.4-125.0 74.7 1.5 8.5 21.3 13 28 A P T 3 S+ 0 0 32 0, 0.0 88,-1.7 0, 0.0 38,-0.3 0.575 73.1 56.1 -73.8 -9.1 0.9 9.9 17.8 14 29 A Y T 3 S+ 0 0 19 86,-0.2 15,-2.5 88,-0.1 2,-0.4 0.421 81.4 113.4 -92.2 -7.2 0.9 13.7 18.9 15 30 A Q E < -J 28 0C 4 -3,-2.0 36,-0.4 13,-0.2 37,-0.4 -0.586 49.2-169.0 -74.1 125.9 4.4 13.2 20.4 16 31 A V E -J 27 0C 1 11,-2.7 11,-1.0 -2,-0.4 2,-0.5 -0.803 16.6-146.2-113.9 147.3 7.0 15.2 18.6 17 32 A S E -JK 26 49C 0 32,-2.2 32,-3.0 -2,-0.3 2,-0.5 -0.989 13.7-146.5-107.5 129.2 10.9 15.2 18.8 18 33 A L E -JK 25 48C 0 7,-3.3 6,-2.4 -2,-0.5 7,-1.1 -0.875 20.4-165.3 -94.5 126.2 12.6 18.5 18.2 19 34 A N E +JK 23 47C 24 28,-2.9 28,-2.7 -2,-0.5 4,-0.2 -0.964 29.9 166.7-118.9 129.5 15.9 17.9 16.5 20 37 A S S S- 0 0 29 2,-2.2 3,-0.1 -2,-0.4 26,-0.1 -0.257 97.3 -45.1-126.0 42.6 18.9 20.4 16.1 21 38 A G S S+ 0 0 69 1,-0.1 2,-0.3 26,-0.1 -2,-0.1 0.172 140.3 23.1 106.8 -11.2 21.4 17.7 14.9 22 39 A Y S S- 0 0 135 -4,-0.0 -2,-2.2 0, 0.0 2,-0.2 -0.919 104.5 -76.4-171.3 159.4 20.1 15.4 17.8 23 40 A H E +J 19 0C 33 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.546 54.3 156.8 -66.1 132.6 17.0 15.1 19.8 24 41 A F E + 0 0 33 -6,-2.4 2,-0.3 1,-0.4 151,-0.2 0.468 57.5 10.4-134.0 -12.2 16.9 17.8 22.4 25 42 A b E -J 18 0C 5 -7,-1.1 -7,-3.3 151,-0.1 -1,-0.4 -0.985 60.5-124.3-162.1 155.6 13.2 18.3 23.4 26 43 A G E +J 17 0C 1 151,-3.0 12,-0.4 -2,-0.3 2,-0.3 -0.401 26.2 177.5 -89.9 176.0 9.7 17.0 23.1 27 44 A G E -J 16 0C 0 -11,-1.0 -11,-2.7 -2,-0.2 2,-0.4 -0.954 24.7-119.5-168.2 169.7 6.6 18.7 21.8 28 45 A S E -JL 15 36C 0 8,-2.5 8,-2.9 -2,-0.3 2,-0.6 -0.990 19.6-130.9-126.7 128.5 2.9 18.1 21.1 29 46 A L E + L 0 35C 1 -15,-2.5 74,-2.2 -2,-0.4 6,-0.2 -0.683 27.7 173.9 -74.8 116.6 1.2 18.3 17.7 30 47 A I E - 0 0 19 4,-2.2 2,-0.3 -2,-0.6 5,-0.2 0.634 66.7 -12.6-104.7 -16.4 -1.9 20.4 18.2 31 48 A N E > S- L 0 34C 47 3,-1.3 3,-0.5 70,-0.1 -1,-0.3 -0.922 89.6 -75.0-161.5-174.4 -3.0 20.7 14.5 32 49 A S T 3 S+ 0 0 38 -2,-0.3 62,-3.0 1,-0.2 60,-0.1 0.696 128.5 29.5 -64.7 -15.5 -1.5 20.0 11.1 33 50 A Q T 3 S+ 0 0 77 60,-0.2 57,-3.1 1,-0.1 2,-0.4 0.519 109.1 65.4-120.3 -6.4 0.7 23.2 11.3 34 51 A W E < -LM 31 89C 2 -3,-0.5 -4,-2.2 55,-0.2 -3,-1.3 -0.970 48.6-167.8-133.7 140.3 1.5 23.9 15.0 35 52 A V E -LM 29 88C 0 53,-2.2 53,-2.6 -2,-0.4 2,-0.5 -0.955 15.0-144.1-120.5 136.7 3.5 22.2 17.8 36 53 A V E +LM 28 87C 0 -8,-2.9 -8,-2.5 -2,-0.4 2,-0.2 -0.911 34.8 151.5 -98.1 127.8 3.3 23.2 21.5 37 54 A S E - M 0 86C 0 49,-2.8 49,-2.1 -2,-0.5 2,-0.4 -0.721 48.2 -73.0-136.0-172.2 6.6 22.9 23.4 38 55 A A > - 0 0 0 -12,-0.4 3,-1.5 47,-0.3 47,-0.3 -0.730 31.0-133.3 -85.3 138.8 8.5 24.5 26.3 39 56 A A G > S+ 0 0 4 -2,-0.4 3,-2.2 1,-0.2 -1,-0.1 0.848 107.8 64.8 -53.3 -37.5 9.9 28.0 26.0 40 57 A H G 3 S+ 0 0 57 1,-0.3 -1,-0.2 41,-0.1 137,-0.0 0.670 92.8 64.4 -65.7 -12.9 13.1 26.6 27.5 41 58 A b G < S+ 0 0 3 -3,-1.5 -1,-0.3 -15,-0.1 -2,-0.2 0.477 76.0 128.2 -82.0 -4.9 13.4 24.5 24.4 42 59 A Y < + 0 0 136 -3,-2.2 2,-0.3 -4,-0.2 -3,-0.0 -0.270 24.5 134.9 -57.1 135.8 13.8 27.5 22.2 43 60 A K - 0 0 60 3,-0.0 3,-0.3 0, 0.0 2,-0.1 -0.929 53.7 -93.7-165.6 162.7 16.8 27.5 19.8 44 61 A S S S+ 0 0 99 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.414 99.5 32.9 -72.2 157.0 17.5 28.3 16.1 45 62 A G S S+ 0 0 70 1,-0.2 2,-0.5 -2,-0.1 -1,-0.2 0.893 74.5 173.6 67.6 43.5 17.4 25.6 13.5 46 63 A I - 0 0 11 -3,-0.3 21,-2.1 -26,-0.1 2,-0.5 -0.719 16.2-166.1 -85.7 129.7 14.7 23.3 14.9 47 64 A Q E -KN 19 66C 54 -28,-2.7 -28,-2.9 -2,-0.5 2,-0.4 -0.979 15.8-141.3-109.2 128.9 13.5 20.4 12.8 48 65 A V E -KN 18 65C 0 17,-3.0 17,-2.7 -2,-0.5 2,-0.6 -0.742 12.7-158.2 -88.2 132.8 10.2 18.9 14.0 49 66 A R E -KN 17 64C 48 -32,-3.0 -32,-2.2 -2,-0.4 3,-0.3 -0.941 11.9-177.0-119.8 114.7 10.1 15.1 13.8 50 67 A L E + N 0 63C 3 13,-2.9 13,-1.9 -2,-0.6 -34,-0.1 -0.636 62.2 30.1-101.8 158.5 6.7 13.5 13.8 51 69 A G S S+ 0 0 5 -36,-0.4 10,-0.3 -38,-0.3 2,-0.2 0.693 83.9 155.4 69.4 19.7 5.8 9.8 13.7 52 70 A E + 0 0 9 -37,-0.4 -42,-0.4 -3,-0.3 -1,-0.2 -0.570 21.0 150.0 -83.9 140.7 9.0 8.8 15.6 53 71 A D S S+ 0 0 14 1,-0.4 2,-0.7 4,-0.3 -1,-0.1 0.338 80.4 32.2-117.2 -81.9 9.6 5.8 17.8 54 72 A N S > S- 0 0 28 80,-0.2 3,-1.1 1,-0.2 -1,-0.4 -0.659 73.2-160.7 -70.3 113.8 13.3 4.9 17.5 55 73 A I T 3 S+ 0 0 29 78,-2.5 -1,-0.2 -2,-0.7 79,-0.1 0.552 86.7 52.2 -74.1 -9.7 14.8 8.4 17.1 56 74 A N T 3 S+ 0 0 128 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.390 105.3 58.2-105.6 0.7 18.0 6.9 15.7 57 75 A V S < S- 0 0 74 -3,-1.1 2,-0.8 76,-0.2 -4,-0.3 -0.996 78.3-126.3-133.0 133.6 16.5 4.7 13.0 58 76 A V + 0 0 113 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.713 33.9 173.5 -77.2 113.2 14.3 5.6 10.0 59 77 A E - 0 0 97 -2,-0.8 -1,-0.2 -5,-0.2 -7,-0.0 0.608 50.1-103.4-101.9 -16.8 11.4 3.2 10.6 60 78 A G S S+ 0 0 61 -9,-0.0 -2,-0.1 0, 0.0 -8,-0.1 0.356 103.3 77.1 118.4 -5.4 9.1 4.4 7.9 61 79 A N + 0 0 60 -10,-0.3 2,-0.1 38,-0.0 -9,-0.1 0.294 67.3 117.4-116.8 5.4 6.4 6.5 9.6 62 80 A E - 0 0 32 -13,-0.0 2,-0.4 2,-0.0 -11,-0.2 -0.382 42.4-165.9 -72.6 150.6 8.4 9.7 10.2 63 81 A Q E -N 50 0C 41 -13,-1.9 -13,-2.9 -2,-0.1 2,-0.6 -0.977 8.0-160.2-130.5 127.4 7.8 13.2 8.8 64 82 A F E +N 49 0C 78 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.922 17.8 172.3-108.0 120.8 10.6 15.7 9.2 65 83 A I E -N 48 0C 12 -17,-2.7 -17,-3.0 -2,-0.6 2,-0.1 -0.991 26.9-128.3-136.4 128.8 9.5 19.3 8.9 66 84 A S E -N 47 0C 55 -2,-0.4 25,-3.0 -19,-0.2 26,-0.4 -0.375 29.0-111.2 -70.0 147.5 11.4 22.5 9.5 67 85 A A E -O 90 0C 29 -21,-2.1 23,-0.2 23,-0.2 3,-0.1 -0.611 25.6-172.6 -73.6 138.5 10.0 25.2 11.8 68 86 A S E S+ 0 0 73 21,-3.3 2,-0.3 1,-0.4 22,-0.2 0.667 73.5 9.3-101.6 -28.9 9.0 28.4 9.9 69 87 A K E -O 89 0C 94 20,-1.2 20,-3.0 2,-0.0 2,-0.4 -0.983 59.9-159.9-151.8 141.8 8.3 30.5 13.0 70 88 A S E -O 88 0C 42 -2,-0.3 2,-0.5 18,-0.2 18,-0.2 -0.993 8.1-166.9-122.2 132.2 8.9 30.0 16.7 71 89 A I E -O 87 0C 37 16,-3.5 16,-2.6 -2,-0.4 2,-0.3 -0.914 4.2-160.8-124.1 103.3 6.9 32.0 19.2 72 90 A V E -O 86 0C 50 -2,-0.5 14,-0.2 14,-0.2 12,-0.1 -0.601 40.4 -93.1 -72.6 140.8 8.1 32.1 22.8 73 91 A H > - 0 0 24 12,-2.3 3,-1.8 -2,-0.3 -1,-0.1 -0.282 33.4-124.3 -54.3 138.4 5.4 33.1 25.3 74 92 A P T 3 S+ 0 0 100 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.844 108.4 43.1 -55.8 -34.0 5.7 36.9 25.9 75 93 A S T 3 S+ 0 0 73 2,-0.1 -2,-0.1 8,-0.0 9,-0.1 0.235 76.8 144.2-101.1 12.6 6.0 36.4 29.7 76 94 A Y < - 0 0 55 -3,-1.8 2,-0.6 9,-0.1 7,-0.2 -0.301 34.3-158.5 -51.1 128.3 8.4 33.5 29.7 77 95 A N > - 0 0 68 5,-2.2 4,-2.3 1,-0.1 5,-0.3 -0.966 7.4-162.6-115.8 111.5 10.8 33.9 32.7 78 96 A S T 4 S+ 0 0 83 -2,-0.6 -1,-0.1 1,-0.2 -2,-0.1 0.481 88.1 51.9 -78.4 -3.1 14.0 31.8 32.2 79 97 A E T 4 S+ 0 0 171 3,-0.1 -1,-0.2 0, 0.0 -2,-0.0 0.842 125.2 21.4 -90.3 -48.8 14.8 32.0 35.9 80 98 A T T 4 S- 0 0 67 2,-0.1 -2,-0.2 3,-0.0 3,-0.1 0.604 95.6-129.7 -95.4 -14.7 11.5 30.8 37.4 81 99 A Y >< + 0 0 77 -4,-2.3 3,-0.9 1,-0.3 -3,-0.1 0.540 49.9 159.5 65.6 14.0 10.2 28.9 34.3 82 100 A N T 3 + 0 0 35 -5,-0.3 -5,-2.2 1,-0.2 -1,-0.3 -0.403 67.9 16.0 -58.8 138.3 6.9 30.8 34.7 83 101 A N T 3 S+ 0 0 18 -7,-0.2 2,-1.9 1,-0.2 -10,-0.2 0.902 80.8 177.5 60.4 42.7 5.0 30.7 31.3 84 102 A D < + 0 0 0 -3,-0.9 2,-0.3 75,-0.2 123,-0.2 -0.529 34.8 114.1 -79.3 79.3 7.3 27.9 30.0 85 103 A I + 0 0 0 -2,-1.9 -12,-2.3 -47,-0.3 2,-0.3 -0.991 37.4 178.6-153.2 144.3 5.5 27.5 26.6 86 104 A M E -MO 37 72C 0 -49,-2.1 -49,-2.8 -2,-0.3 2,-0.4 -0.987 18.4-140.9-147.5 143.5 6.3 28.1 23.0 87 105 A L E -MO 36 71C 0 -16,-2.6 -16,-3.5 -2,-0.3 2,-0.5 -0.903 13.6-164.2-104.0 140.2 4.5 27.6 19.7 88 106 A I E -MO 35 70C 0 -53,-2.6 -53,-2.2 -2,-0.4 2,-0.5 -0.990 7.4-151.2-122.0 122.8 6.3 26.3 16.6 89 107 A K E -MO 34 69C 44 -20,-3.0 -21,-3.3 -2,-0.5 -20,-1.2 -0.814 18.8-127.8 -93.2 133.7 4.8 26.7 13.2 90 108 A L E - 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