==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 07-FEB-96 1JRS . COMPND 2 MOLECULE: TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR I.V.KURINOV,R.W.HARRISON . 226 2 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9001.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 138 61.1 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 . 72 31.9 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 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 21 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 15 6.6 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 1 0 1 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 . 4 2 1 6 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 0 1 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 0.000 360.0 360.0 360.0 125.7 68.8 -8.0 12.1 2 17 A V B +A 171 0A 8 169,-2.8 169,-2.1 1,-0.2 123,-0.1 -0.868 360.0 3.7 -99.3 129.7 68.6 -7.0 8.4 3 18 A G S S+ 0 0 47 121,-0.5 -1,-0.2 -2,-0.4 2,-0.1 0.689 102.5 123.2 73.2 24.0 70.9 -4.1 7.3 4 19 A G - 0 0 31 -3,-0.3 2,-0.3 167,-0.1 134,-0.2 -0.079 55.2-116.1 -98.8-158.1 72.6 -3.8 10.7 5 20 A Y E -B 137 0B 107 132,-2.4 132,-3.0 -3,-0.1 2,-0.4 -0.947 35.0 -86.2-142.0 157.1 76.2 -4.0 11.8 6 21 A T E -B 136 0B 73 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.508 36.9-147.7 -65.3 121.7 78.3 -6.2 14.0 7 22 A a - 0 0 16 128,-2.4 -1,-0.2 -2,-0.4 129,-0.1 0.877 35.6-115.6 -58.7 -38.7 77.9 -4.8 17.5 8 23 A G > - 0 0 27 127,-0.5 3,-1.7 4,-0.0 4,-0.3 0.042 48.7 -54.5 101.5 136.4 81.3 -5.7 18.7 9 24 A A T 3 S- 0 0 58 1,-0.3 44,-0.1 2,-0.1 43,-0.1 -0.206 117.9 -12.6 -54.1 122.9 81.9 -8.2 21.5 10 25 A N T 3 S+ 0 0 42 42,-0.3 -1,-0.3 2,-0.2 43,-0.1 0.597 89.5 124.8 60.4 26.4 80.0 -7.3 24.7 11 26 A T S < S+ 0 0 86 -3,-1.7 -1,-0.1 1,-0.3 -2,-0.1 0.541 77.5 50.3 -84.5 -7.2 79.1 -3.8 23.8 12 27 A V S > S+ 0 0 7 -4,-0.3 3,-1.8 87,-0.1 -1,-0.3 -0.672 74.0 172.4-125.1 75.6 75.4 -4.8 24.4 13 28 A P T 3 + 0 0 35 0, 0.0 88,-1.3 0, 0.0 38,-0.3 0.615 69.8 56.8 -72.9 -14.3 75.9 -6.3 27.9 14 29 A Y T 3 S+ 0 0 22 86,-0.2 15,-2.5 88,-0.1 2,-0.3 0.417 78.8 115.1 -91.4 -5.4 72.2 -6.8 28.7 15 30 A Q E < -K 28 0C 6 -3,-1.8 36,-0.6 13,-0.2 37,-0.4 -0.554 47.2-167.0 -74.6 132.8 71.5 -8.9 25.7 16 31 A V E -KL 27 50C 0 11,-2.2 11,-1.1 -2,-0.3 2,-0.5 -0.842 14.0-145.6-117.5 145.7 70.5 -12.5 26.4 17 32 A S E -KL 26 49C 1 32,-2.2 32,-3.0 -2,-0.3 2,-0.6 -0.981 12.9-146.6-109.3 128.6 70.2 -15.5 24.1 18 33 A L E -KL 25 48C 0 7,-3.2 6,-2.9 -2,-0.5 7,-1.1 -0.869 25.6-172.4 -96.2 124.6 67.4 -18.0 24.9 19 34 A N E +KL 23 47C 16 28,-2.6 28,-2.1 -2,-0.6 4,-0.2 -0.960 33.2 170.7-125.9 130.1 68.7 -21.5 23.9 20 37 A S S S- 0 0 33 2,-2.5 3,-0.1 -2,-0.4 26,-0.1 -0.372 97.0 -47.9-127.3 52.7 67.0 -24.9 23.8 21 38 A G S S+ 0 0 71 1,-0.1 2,-0.3 26,-0.1 -2,-0.1 0.470 141.4 33.2 89.7 4.7 69.9 -26.7 22.0 22 39 A Y S S- 0 0 131 -4,-0.0 -2,-2.5 0, 0.0 2,-0.5 -0.894 102.6 -85.2-176.7 157.1 70.0 -23.7 19.6 23 40 A H E +K 19 0C 30 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.639 50.6 158.2 -73.1 123.2 69.3 -20.0 19.8 24 41 A F E + 0 0 31 -6,-2.9 2,-0.3 -2,-0.5 151,-0.3 0.640 59.6 8.1-121.7 -20.9 65.5 -19.3 19.4 25 42 A b E -K 18 0C 6 -7,-1.1 -7,-3.2 151,-0.1 -1,-0.4 -0.982 61.5-128.6-154.1 157.9 64.8 -15.8 21.0 26 43 A G E +K 17 0C 1 151,-2.9 12,-0.4 -2,-0.3 2,-0.3 -0.396 26.0 177.3 -94.8-178.5 66.6 -12.8 22.5 27 44 A G E -K 16 0C 0 -11,-1.1 -11,-2.2 -2,-0.2 2,-0.4 -0.966 24.1-117.6-170.7 176.0 65.9 -11.2 25.9 28 45 A S E -KM 15 36C 1 8,-1.9 8,-2.4 -2,-0.3 2,-0.5 -0.993 19.6-129.2-134.6 134.7 67.2 -8.4 28.1 29 46 A L E + M 0 35C 0 -15,-2.5 74,-2.1 -2,-0.4 6,-0.2 -0.676 26.7 175.7 -80.5 124.4 68.7 -8.8 31.6 30 47 A I E - 0 0 19 4,-2.5 2,-0.3 -2,-0.5 5,-0.2 0.620 68.8 -10.4-111.4 -11.6 66.9 -6.3 33.9 31 48 A N E > S- M 0 34C 49 3,-1.2 3,-0.9 70,-0.1 -1,-0.4 -0.914 91.2 -77.2-163.0-178.8 68.5 -7.3 37.2 32 49 A S T 3 S+ 0 0 45 -2,-0.3 62,-3.3 1,-0.2 60,-0.1 0.667 127.7 30.8 -66.0 -14.8 70.8 -10.2 38.3 33 50 A Q T 3 S+ 0 0 54 60,-0.2 57,-2.7 1,-0.1 2,-0.4 0.438 109.7 68.3-117.7 -4.3 68.0 -12.7 38.5 34 51 A W E < -MN 31 89C 9 -3,-0.9 -4,-2.5 55,-0.2 -3,-1.2 -0.970 48.0-170.2-134.5 142.3 65.4 -11.6 35.8 35 52 A V E -MN 29 88C 0 53,-2.3 53,-2.9 -2,-0.4 2,-0.4 -0.939 14.1-147.3-120.4 140.5 65.1 -11.5 32.1 36 53 A V E +MN 28 87C 0 -8,-2.4 -8,-1.9 -2,-0.4 2,-0.2 -0.927 34.0 148.5-102.9 134.3 62.4 -9.8 30.0 37 54 A S E - N 0 86C 0 49,-3.0 49,-2.4 -2,-0.4 2,-0.3 -0.759 50.1 -69.3-147.3-168.9 61.5 -11.4 26.7 38 55 A A > - 0 0 0 -12,-0.4 3,-1.9 47,-0.3 47,-0.3 -0.703 33.8-130.7 -90.1 142.6 58.4 -11.9 24.4 39 56 A A G > S+ 0 0 3 -2,-0.3 3,-2.0 1,-0.3 -1,-0.1 0.870 107.6 61.9 -58.7 -35.0 55.5 -14.1 25.5 40 57 A H G 3 S+ 0 0 35 1,-0.3 -1,-0.3 41,-0.1 137,-0.0 0.522 91.5 67.6 -71.8 -4.9 55.6 -15.9 22.2 41 58 A b G < S+ 0 0 4 -3,-1.9 -1,-0.3 -15,-0.0 -2,-0.2 0.452 77.1 130.0 -86.2 -2.8 59.2 -17.0 22.9 42 59 A Y < + 0 0 129 -3,-2.0 2,-0.3 -4,-0.2 -3,-0.0 -0.260 20.9 131.8 -57.8 133.1 57.7 -19.2 25.7 43 60 A K - 0 0 57 0, 0.0 3,-0.2 0, 0.0 2,-0.2 -0.948 52.7-103.6-162.4 169.5 58.8 -22.9 25.9 44 61 A S S S+ 0 0 100 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.637 95.6 45.3 -95.2 161.8 60.0 -25.2 28.6 45 62 A G S S+ 0 0 65 -2,-0.2 2,-0.5 1,-0.2 -1,-0.2 0.950 74.8 167.1 75.7 45.6 63.6 -26.2 28.8 46 63 A I - 0 0 10 -3,-0.2 21,-2.3 21,-0.1 2,-0.5 -0.838 20.9-167.8 -97.4 129.7 65.1 -22.7 28.4 47 64 A Q E -LO 19 66C 54 -28,-2.1 -28,-2.6 -2,-0.5 2,-0.6 -0.964 16.6-141.9-110.6 129.2 68.7 -22.0 29.2 48 964 A V E -LO 18 65C 0 17,-3.2 17,-2.7 -2,-0.5 2,-0.6 -0.842 11.9-157.4 -94.9 123.8 69.6 -18.3 29.3 49 65 A R E -LO 17 64C 47 -32,-3.0 -32,-2.2 -2,-0.6 3,-0.3 -0.922 12.8-173.6-110.8 111.1 73.0 -17.5 27.8 50 66 A L E +LO 16 63C 3 13,-3.0 13,-1.9 -2,-0.6 -34,-0.1 -0.708 60.9 27.7-101.9 154.3 74.5 -14.3 29.1 51 69 A G S S+ 0 0 6 -36,-0.6 2,-0.2 -38,-0.3 -1,-0.2 0.705 83.4 156.9 69.5 23.2 77.6 -12.5 27.9 52 70 A E + 0 0 9 -37,-0.4 -42,-0.3 -3,-0.3 -1,-0.2 -0.507 21.8 150.7 -81.5 142.5 77.5 -14.0 24.4 53 71 A D S S+ 0 0 17 1,-0.4 2,-0.8 4,-0.3 82,-0.2 0.294 80.9 32.3-122.4 -76.1 79.0 -12.6 21.3 54 72 A N S > S- 0 0 24 80,-0.2 3,-0.6 1,-0.2 -1,-0.4 -0.728 72.7-165.2 -78.2 113.1 79.7 -15.6 19.0 55 73 A I T 3 S+ 0 0 28 78,-2.8 -1,-0.2 -2,-0.8 79,-0.1 0.657 83.4 53.3 -76.4 -13.7 76.8 -18.0 20.0 56 74 A N T 3 S+ 0 0 111 77,-0.3 2,-0.4 -3,-0.1 -1,-0.2 0.580 106.7 55.2 -95.1 -9.8 78.5 -21.0 18.3 57 75 A V S < S- 0 0 75 -3,-0.6 2,-0.8 76,-0.2 -4,-0.3 -0.948 76.6-130.2-126.2 139.1 81.8 -20.7 20.1 58 76 A V + 0 0 116 -2,-0.4 3,-0.1 1,-0.2 -3,-0.1 -0.836 39.1 161.7 -85.4 121.0 82.7 -20.6 23.8 59 77 A E - 0 0 106 -2,-0.8 -1,-0.2 1,-0.3 2,-0.1 0.535 54.6 -85.1-118.5 -13.2 85.0 -17.5 23.9 60 78 A G S S+ 0 0 35 -9,-0.0 -1,-0.3 0, 0.0 3,-0.1 -0.250 103.5 62.0 109.2 149.9 85.0 -16.6 27.6 61 79 A N S S+ 0 0 68 1,-0.3 2,-0.1 -2,-0.1 -9,-0.1 0.248 70.0 132.7 81.8 -3.9 82.6 -14.4 29.5 62 80 A E - 0 0 32 -13,-0.0 2,-0.4 38,-0.0 -1,-0.3 -0.416 35.7-169.4 -72.9 145.9 79.6 -16.6 28.9 63 81 A Q E -O 50 0C 36 -13,-1.9 -13,-3.0 -2,-0.1 2,-0.5 -0.984 5.5-161.1-133.3 125.3 77.3 -17.6 31.8 64 82 A F E +O 49 0C 80 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.963 18.4 171.1-106.0 122.6 74.7 -20.3 31.1 65 83 A I E -O 48 0C 13 -17,-2.7 -17,-3.2 -2,-0.5 2,-0.1 -1.000 29.3-122.4-138.0 132.6 71.9 -20.3 33.6 66 84 A S E -O 47 0C 49 -2,-0.4 25,-3.1 -19,-0.2 2,-0.3 -0.447 26.6-115.3 -70.2 148.0 68.6 -22.3 33.6 67 85 A A E -P 90 0C 16 -21,-2.3 23,-0.3 23,-0.2 3,-0.1 -0.666 23.9-169.0 -72.6 127.9 65.3 -20.6 33.7 68 86 A S E S- 0 0 55 21,-3.1 2,-0.3 1,-0.3 22,-0.2 0.693 73.7 -0.1 -91.4 -24.7 63.6 -21.6 37.0 69 87 A K E -P 89 0C 82 20,-1.4 20,-2.9 -3,-0.1 2,-0.5 -0.943 57.2-155.6-158.9 143.1 60.3 -20.0 35.9 70 88 A S E -P 88 0C 33 -2,-0.3 2,-0.7 18,-0.2 18,-0.2 -0.975 10.9-161.1-118.2 130.1 58.9 -18.2 32.9 71 89 A I E -P 87 0C 35 16,-3.1 16,-2.2 -2,-0.5 2,-0.2 -0.898 3.9-162.6-119.9 95.0 55.8 -15.9 33.5 72 90 A V E -P 86 0C 44 -2,-0.7 14,-0.2 14,-0.3 12,-0.1 -0.610 42.2 -91.1 -67.7 140.8 53.9 -15.1 30.3 73 91 A H > - 0 0 24 12,-2.2 3,-2.2 10,-0.3 -1,-0.1 -0.365 34.1-128.1 -54.4 129.3 51.6 -12.0 30.7 74 92 A P T 3 S+ 0 0 107 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.779 107.3 46.7 -53.5 -30.6 48.2 -13.4 31.9 75 93 A S T 3 S+ 0 0 73 8,-0.1 2,-0.1 2,-0.1 -2,-0.1 0.147 76.4 138.4 -97.0 16.3 46.5 -11.4 29.1 76 94 A Y < - 0 0 53 -3,-2.2 2,-0.6 9,-0.1 7,-0.2 -0.464 39.4-155.7 -59.9 131.0 48.8 -12.3 26.2 77 95 A N B >> -Q 82 0D 66 5,-2.2 4,-2.2 -2,-0.1 5,-0.6 -0.957 7.7-159.2-115.4 118.8 46.7 -13.0 23.1 78 96 A S T 45S+ 0 0 80 -2,-0.6 -1,-0.1 1,-0.2 -2,-0.0 0.687 89.9 49.9 -72.5 -20.2 48.3 -15.3 20.6 79 97 A N T 45S+ 0 0 148 1,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.878 124.7 26.9 -84.7 -39.3 46.1 -14.2 17.7 80 98 A T T 45S- 0 0 66 2,-0.1 -2,-0.2 76,-0.0 77,-0.1 0.614 93.6-136.2 -94.7 -14.5 46.6 -10.4 18.2 81 99 A L T ><5 + 0 0 11 -4,-2.2 3,-0.9 1,-0.2 -3,-0.2 0.666 48.0 158.3 60.6 18.9 50.0 -10.6 19.9 82 100 A N B 3 < +Q 77 0D 37 -5,-0.6 -5,-2.2 1,-0.2 -1,-0.2 -0.545 63.4 16.6 -70.9 141.0 48.7 -8.1 22.4 83 101 A N T 3 S+ 0 0 21 -7,-0.2 2,-2.1 1,-0.2 -10,-0.3 0.860 77.8 174.6 63.3 43.3 50.7 -8.1 25.7 84 102 A D < + 0 0 0 -3,-0.9 2,-0.3 75,-0.2 -1,-0.2 -0.485 32.0 116.3 -81.1 80.1 53.5 -10.0 24.2 85 103 A I - 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