==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-SEP-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDOLASE/INHIBITOR 17-MAY-13 4BNR . COMPND 2 MOLECULE: HEPATOPANCREAS TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: PONTASTACUS LEPTODACTYLUS; . AUTHOR T.MOLNAR,J.VOROS,B.SZEDER,K.TAKATS,J.KARDOS,G.KATONA,L.GRAF . 590 4 12 12 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23698.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 366 62.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 177 30.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 0.3 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 . 57 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 46 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 45 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.0 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 2 4 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 . 10 6 2 11 3 2 2 2 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 2 0 0 0 2 0 1 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 1 0, 0.0 3,-0.5 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 120.6 -31.3 16.4 2.4 2 17 A V B +A 183 0A 18 181,-2.5 181,-1.6 1,-0.2 135,-0.1 -0.804 360.0 8.5 -97.3 136.1 -35.0 15.5 1.9 3 18 A G S S+ 0 0 48 133,-0.5 -1,-0.2 -2,-0.4 2,-0.1 0.732 101.0 125.5 72.6 24.8 -36.9 13.5 4.5 4 19 A G - 0 0 21 -3,-0.5 2,-0.3 145,-0.1 145,-0.2 -0.273 50.7-129.0-103.0-172.2 -34.0 13.7 7.0 5 20 A T E -B 148 0B 86 143,-2.3 143,-2.5 -2,-0.1 2,-0.1 -0.893 37.6 -73.3-135.2 166.3 -33.7 14.9 10.6 6 21 A D E -B 147 0B 98 -2,-0.3 141,-0.2 141,-0.2 2,-0.2 -0.333 42.8-141.4 -60.6 135.8 -31.4 17.2 12.6 7 22 A A - 0 0 5 139,-2.7 2,-0.3 58,-0.1 139,-0.1 -0.486 15.1-129.2 -85.7 166.7 -27.9 16.0 13.3 8 23 A T >> - 0 0 89 -2,-0.2 3,-2.1 137,-0.1 4,-0.5 -0.838 34.7 -84.6-115.1 157.7 -26.2 16.7 16.6 9 24 A L T 34 S+ 0 0 67 -2,-0.3 56,-0.1 1,-0.3 102,-0.0 -0.415 116.7 16.1 -63.5 126.1 -22.8 18.3 17.1 10 25 A G T 34 S+ 0 0 31 101,-0.3 -1,-0.3 -2,-0.2 102,-0.1 0.377 95.1 105.2 92.8 -3.2 -20.1 15.5 16.9 11 26 A E T <4 S+ 0 0 66 -3,-2.1 -2,-0.1 1,-0.3 3,-0.1 0.923 95.9 20.7 -74.1 -41.9 -22.4 13.0 15.2 12 27 A F S >< S+ 0 0 16 -4,-0.5 3,-2.1 1,-0.1 -1,-0.3 -0.639 71.4 167.3-125.9 71.0 -20.7 13.5 11.8 13 28 A P T 3 S+ 0 0 25 0, 0.0 100,-1.7 0, 0.0 50,-0.3 0.617 74.8 60.9 -67.6 -10.1 -17.3 15.0 12.6 14 29 A Y T 3 S+ 0 0 16 98,-0.2 20,-1.8 100,-0.1 2,-0.3 0.488 79.1 111.0 -90.6 -8.1 -16.1 14.4 9.1 15 30 A Q E < -J 33 0C 4 -3,-2.1 48,-0.5 18,-0.2 49,-0.4 -0.523 46.8-173.2 -73.4 133.3 -18.8 16.6 7.5 16 31 A L E -JK 32 62C 0 16,-2.5 16,-1.4 -2,-0.3 2,-0.5 -0.918 22.7-137.5-122.9 151.5 -17.6 19.8 5.9 17 32 A S E -JK 31 61C 0 44,-1.9 44,-1.9 -2,-0.3 2,-0.6 -0.949 18.5-150.4-101.9 126.6 -19.3 22.8 4.4 18 33 A F E -JK 30 60C 0 12,-2.7 11,-2.1 -2,-0.5 12,-1.4 -0.894 27.9-179.8-102.6 117.0 -17.6 23.9 1.2 19 34 A Q E -JK 28 59C 18 40,-2.9 40,-2.5 -2,-0.6 2,-0.5 -0.898 32.5-139.2-128.1 146.7 -18.1 27.7 0.8 20 35 A E E -JK 27 58C 84 7,-2.4 7,-2.4 -2,-0.3 2,-0.3 -0.899 31.9-148.2 -98.3 133.5 -17.4 30.6 -1.4 21 36 A T E +J 26 0C 38 36,-2.7 2,-0.3 -2,-0.5 5,-0.2 -0.813 24.1 162.3-111.1 145.6 -16.4 33.8 0.5 22 37 A F E > -J 25 0C 96 3,-2.4 3,-1.1 -2,-0.3 2,-0.6 -0.815 55.6 -63.3-140.0 178.5 -16.8 37.5 -0.1 23 37AA I T 3 S+ 0 0 141 -2,-0.3 565,-0.1 1,-0.2 3,-0.0 -0.593 122.4 1.8 -71.8 116.3 -16.6 40.6 2.0 24 37BA G T 3 S+ 0 0 55 -2,-0.6 2,-0.3 563,-0.0 -1,-0.2 0.384 128.2 48.9 90.0 -3.5 -19.4 40.3 4.6 25 37CA F E < -J 22 0C 36 -3,-1.1 -3,-2.4 566,-0.1 2,-0.3 -0.944 53.6-159.2-165.8 147.8 -20.7 36.9 3.6 26 38 A S E -J 21 0C 57 -2,-0.3 2,-0.4 -5,-0.2 -5,-0.2 -0.855 18.0-147.0-116.8 158.0 -19.9 33.3 2.7 27 39 A F E -J 20 0C 42 -7,-2.4 -7,-2.4 -2,-0.3 2,-0.4 -0.974 7.6-139.5-135.3 120.6 -22.1 31.0 0.8 28 40 A H E +J 19 0C 19 -2,-0.4 -9,-0.2 -9,-0.2 3,-0.1 -0.645 34.5 155.5 -73.1 122.9 -22.4 27.2 1.2 29 41 A F E + 0 0 15 -11,-2.1 464,-2.5 -2,-0.4 2,-0.3 0.520 62.2 8.2-125.7 -15.0 -22.7 25.6 -2.3 30 42 A a E -J 18 0C 0 -12,-1.4 -12,-2.7 462,-0.2 -1,-0.4 -0.970 65.8-120.1-156.3 164.9 -21.4 22.0 -1.7 31 43 A G E -J 17 0C 0 158,-3.5 12,-0.4 -2,-0.3 2,-0.3 -0.532 26.1-174.6 -98.2 175.5 -20.5 19.6 1.0 32 44 A A E -J 16 0C 0 -16,-1.4 -16,-2.5 -2,-0.2 2,-0.4 -0.949 16.2-128.0-158.7 171.1 -17.1 17.8 1.5 33 45 A S E -JL 15 41C 0 8,-2.3 8,-2.7 -2,-0.3 2,-0.5 -0.974 24.0-112.8-129.1 144.9 -15.6 15.2 3.8 34 46 A I E + L 0 40C 0 -20,-1.8 81,-2.2 -2,-0.4 6,-0.2 -0.640 33.1 170.0 -76.6 121.1 -12.4 15.2 5.8 35 47 A Y E - 0 0 52 4,-2.4 2,-0.3 -2,-0.5 5,-0.2 0.840 69.0 -30.4 -93.1 -50.7 -9.8 12.7 4.5 36 48 A N E > S- L 0 39C 37 3,-1.7 3,-0.7 78,-0.1 -1,-0.4 -0.850 82.0 -70.4-149.8-166.4 -6.9 13.9 6.7 37 49 A E T 3 S+ 0 0 85 -2,-0.3 69,-2.5 1,-0.2 67,-0.1 0.705 130.4 31.6 -66.4 -17.5 -5.7 17.0 8.4 38 50 A N T 3 S+ 0 0 59 67,-0.2 64,-2.7 1,-0.1 2,-0.4 0.437 113.7 59.3-118.5 -3.8 -4.7 18.7 5.1 39 51 A Y E < -LM 36 101C 13 -3,-0.7 -4,-2.4 62,-0.2 -3,-1.7 -0.991 50.1-168.6-140.5 135.5 -7.2 17.3 2.6 40 52 A A E -LM 34 100C 0 60,-2.3 60,-2.7 -2,-0.4 2,-0.4 -0.891 18.6-136.7-114.4 151.3 -10.9 17.2 1.9 41 53 A I E +LM 33 99C 1 -8,-2.7 -8,-2.3 -2,-0.3 2,-0.2 -0.901 34.6 152.0-104.7 134.3 -12.8 15.1 -0.6 42 54 A T E - M 0 98C 0 56,-2.7 56,-2.5 -2,-0.4 2,-0.2 -0.789 45.9 -71.0-144.6-174.4 -15.6 16.6 -2.7 43 55 A A - 0 0 0 -12,-0.4 4,-0.3 54,-0.3 54,-0.3 -0.510 32.5-128.3 -83.4 156.1 -17.3 16.2 -6.0 44 56 A G S >> S+ 0 0 0 1,-0.2 3,-1.6 2,-0.2 4,-1.5 0.897 109.2 55.7 -67.2 -41.3 -15.7 17.1 -9.3 45 57 A H T 34 S+ 0 0 5 1,-0.3 -1,-0.2 2,-0.2 163,-0.0 0.709 96.0 67.6 -70.6 -16.9 -18.7 19.2 -10.5 46 58 A a T 34 S+ 0 0 6 -3,-0.2 -1,-0.3 1,-0.2 -2,-0.2 0.723 117.0 23.3 -66.8 -22.5 -18.3 21.2 -7.2 47 59 A V T X4 S+ 0 0 0 -3,-1.6 3,-2.5 -4,-0.3 -2,-0.2 0.485 85.6 132.2-122.8 -8.4 -15.0 22.6 -8.5 48 60 A Y T 3< S+ 0 0 113 -4,-1.5 3,-0.1 1,-0.3 -3,-0.0 -0.218 78.5 19.6 -53.7 128.3 -15.2 22.2 -12.3 49 60AA G T 3 S+ 0 0 54 1,-0.3 -1,-0.3 0, 0.0 -4,-0.1 0.315 95.7 128.8 93.5 -7.4 -14.1 25.5 -14.0 50 60BA D S < S- 0 0 51 -3,-2.5 2,-1.3 1,-0.1 -1,-0.3 -0.314 76.4 -99.9 -72.6 161.8 -12.2 26.8 -10.9 51 60CA D - 0 0 95 1,-0.2 3,-0.1 3,-0.1 -1,-0.1 -0.727 44.5-169.9 -77.3 95.2 -8.6 28.1 -11.0 52 60DA Y S S+ 0 0 67 -2,-1.3 30,-2.8 1,-0.2 -1,-0.2 0.836 77.9 43.7 -65.5 -36.2 -7.3 24.8 -9.6 53 60EA E S S+ 0 0 130 1,-0.2 -1,-0.2 28,-0.2 -2,-0.1 0.779 130.4 22.7 -81.8 -30.1 -3.7 26.0 -8.9 54 60FA N S S- 0 0 116 -3,-0.1 -1,-0.2 27,-0.0 -2,-0.2 -0.510 80.3-172.0-134.8 68.8 -4.8 29.3 -7.3 55 61 A P - 0 0 14 0, 0.0 2,-0.4 0, 0.0 3,-0.2 -0.352 12.0-147.5 -65.9 140.4 -8.3 29.0 -6.1 56 62 A S - 0 0 93 1,-0.2 3,-0.1 22,-0.0 -5,-0.1 -0.929 65.3 -4.7-115.1 133.5 -9.8 32.3 -4.9 57 63 A G S S+ 0 0 33 -2,-0.4 -36,-2.7 1,-0.2 2,-0.4 0.817 90.6 133.4 62.0 36.0 -12.3 32.8 -2.1 58 64 A L E +K 20 0C 12 21,-0.3 21,-2.6 -38,-0.2 2,-0.3 -0.968 23.2 159.0-118.4 135.9 -12.9 29.2 -1.3 59 65 A Q E -KN 19 78C 18 -40,-2.5 -40,-2.9 -2,-0.4 2,-0.3 -0.956 29.2-135.6-144.9 162.2 -12.9 27.7 2.1 60 66 A I E -KN 18 77C 0 17,-2.8 17,-2.5 -2,-0.3 2,-0.5 -0.888 12.5-149.6-112.8 154.5 -14.2 24.7 4.1 61 67 A V E -KN 17 76C 3 -44,-1.9 -44,-1.9 -2,-0.3 3,-0.3 -0.987 13.9-171.7-124.1 118.5 -15.8 24.8 7.5 62 68 A A E +KN 16 75C 0 13,-2.5 13,-2.8 -2,-0.5 -46,-0.1 -0.722 68.4 31.6-100.6 157.1 -15.3 21.8 9.9 63 69 A G S S+ 0 0 5 -48,-0.5 2,-0.3 48,-0.4 10,-0.2 0.782 84.9 145.1 67.6 27.6 -17.2 21.4 13.1 64 70 A E + 0 0 27 -49,-0.4 -1,-0.2 -3,-0.3 3,-0.1 -0.712 10.8 144.6 -95.3 148.0 -20.2 23.1 11.8 65 71 A L S S+ 0 0 20 -2,-0.3 81,-2.1 1,-0.2 2,-0.6 0.363 70.1 31.1-139.4 -65.1 -23.8 22.1 12.7 66 72 A D B > -P 145 0D 33 79,-0.2 3,-1.2 3,-0.2 79,-0.2 -0.916 61.8-161.8-105.8 114.4 -26.1 25.1 13.0 67 73 A M T 3 S+ 0 0 58 77,-2.7 -1,-0.1 -2,-0.6 78,-0.1 0.571 85.7 63.3 -75.5 -5.7 -25.2 27.9 10.6 68 74 A S T 3 S+ 0 0 47 525,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.598 102.9 48.9 -90.4 -12.6 -27.2 30.4 12.5 69 75 A V S < S- 0 0 66 -3,-1.2 2,-1.0 75,-0.1 -3,-0.2 -0.987 78.9-123.6-135.9 134.8 -25.2 30.2 15.7 70 76 A N + 0 0 139 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.674 31.6 177.6 -73.8 104.3 -21.5 30.4 16.6 71 77 A E - 0 0 59 -2,-1.0 -1,-0.2 -5,-0.2 -4,-0.0 0.509 42.1-120.1 -91.9 -6.3 -21.2 27.0 18.5 72 78 A G S S+ 0 0 62 -3,-0.1 -2,-0.1 1,-0.0 -8,-0.1 0.134 96.1 88.0 91.5 -19.3 -17.5 27.4 19.1 73 79 A S + 0 0 22 -10,-0.2 -9,-0.1 2,-0.0 -11,-0.1 0.614 57.8 117.6 -84.5 -15.2 -16.6 24.2 17.2 74 80 A E - 0 0 39 -13,-0.1 2,-0.5 1,-0.1 -11,-0.2 -0.296 41.9-170.4 -65.8 131.8 -16.3 25.8 13.8 75 81 A Q E -N 62 0C 37 -13,-2.8 -13,-2.5 -2,-0.1 2,-0.5 -0.973 6.4-161.7-120.7 116.3 -12.9 25.7 12.0 76 82 A I E +N 61 0C 109 -2,-0.5 2,-0.4 -15,-0.2 -15,-0.2 -0.859 14.8 172.4-102.3 125.5 -12.7 27.8 8.9 77 83 A I E -N 60 0C 21 -17,-2.5 -17,-2.8 -2,-0.5 2,-0.1 -0.995 26.5-128.6-137.9 128.6 -9.8 27.0 6.5 78 84 A T E -N 59 0C 71 -2,-0.4 25,-2.9 -19,-0.3 2,-0.5 -0.405 24.5-117.4 -74.9 151.1 -9.1 28.3 3.1 79 85 A V E -O 102 0C 6 -21,-2.6 -21,-0.3 23,-0.2 23,-0.2 -0.790 28.1-178.9 -87.7 125.5 -8.5 26.0 0.1 80 86 A S E + 0 0 47 21,-2.5 2,-0.3 -2,-0.5 22,-0.2 0.652 67.2 12.1 -99.7 -20.4 -5.0 26.5 -1.3 81 87 A K E -O 101 0C 71 20,-1.4 20,-3.2 -27,-0.1 2,-0.4 -0.979 59.9-149.0-157.5 143.9 -5.2 24.0 -4.2 82 88 A I E -O 100 0C 3 -30,-2.8 2,-0.6 -2,-0.3 18,-0.2 -0.961 5.0-163.9-114.7 134.8 -7.8 21.9 -6.0 83 89 A I E -O 99 0C 25 16,-2.8 16,-2.4 -2,-0.4 2,-0.3 -0.875 10.7-169.3-118.2 93.5 -7.0 18.5 -7.5 84 90 A L E -O 98 0C 29 -2,-0.6 14,-0.2 14,-0.2 12,-0.1 -0.630 41.4 -91.5 -76.5 139.2 -9.8 17.5 -10.0 85 91 A H > - 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