==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 13-SEP-07 2R9P . COMPND 2 MOLECULE: TRYPSIN-3; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR M.A.SALAMEH,A.S.SOARES,E.S.RADISKY . 1128 8 32 32 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 47360.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 673 59.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 8 0.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 330 29.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 11 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 14 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 4 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 4 0.4 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 . 84 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 91 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 88 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 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 4 4 2 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 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 . 23 9 4 23 8 4 4 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 4 0 0 0 4 0 0 4 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,-0.4 0.000 360.0 360.0 360.0 117.7 -15.9 -7.5 -24.9 2 17 A V B +A 171 0A 9 169,-2.8 169,-1.9 1,-0.2 123,-0.1 -0.850 360.0 5.3 -98.7 128.7 -19.0 -7.2 -22.6 3 18 A G S S+ 0 0 47 -2,-0.5 -1,-0.2 121,-0.5 2,-0.1 0.739 104.7 114.3 75.6 24.8 -21.7 -4.7 -23.5 4 19 A G - 0 0 35 -3,-0.4 2,-0.3 167,-0.1 134,-0.2 -0.181 58.4-111.5-106.2-156.2 -20.1 -3.7 -26.9 5 20 A Y E -B 137 0B 103 132,-2.9 132,-3.1 -2,-0.1 2,-0.2 -0.967 34.8 -86.2-141.0 151.4 -21.0 -4.0 -30.5 6 21 A T E -B 136 0B 46 -2,-0.3 130,-0.3 130,-0.2 129,-0.1 -0.439 52.2-120.8 -61.2 127.6 -19.8 -5.9 -33.6 7 22 A a - 0 0 3 128,-3.0 2,-0.2 -2,-0.2 128,-0.1 -0.267 30.6 -93.0 -60.0 152.4 -17.0 -3.8 -35.3 8 23 A E > - 0 0 99 1,-0.1 3,-1.1 450,-0.1 4,-0.5 -0.498 34.0-131.6 -63.9 135.0 -17.3 -2.6 -38.9 9 24 A E T 3 S+ 0 0 22 1,-0.3 3,-0.2 -2,-0.2 -1,-0.1 0.857 105.9 46.4 -63.0 -30.0 -15.6 -5.3 -41.0 10 25 A N T 3 S+ 0 0 84 1,-0.2 -1,-0.3 446,-0.1 330,-0.2 0.645 100.4 69.0 -78.9 -18.1 -13.6 -2.6 -42.8 11 26 A S S < S+ 0 0 45 -3,-1.1 -1,-0.2 1,-0.2 -2,-0.1 0.503 85.1 50.9-105.0 -9.9 -12.4 -0.5 -39.8 12 27 A L > + 0 0 20 -4,-0.5 3,-2.2 -3,-0.2 -1,-0.2 -0.453 51.2 155.8-123.3 59.3 -9.7 -2.1 -37.5 13 28 A P T 3 S+ 0 0 13 0, 0.0 88,-1.2 0, 0.0 38,-0.3 0.662 71.5 62.7 -59.8 -18.1 -7.0 -3.3 -39.9 14 29 A Y T 3 S+ 0 0 4 86,-0.2 15,-2.8 88,-0.2 2,-0.6 0.493 78.1 108.9 -84.1 -10.2 -4.4 -3.2 -37.1 15 30 A Q E < +K 28 0C 4 -3,-2.2 36,-0.5 13,-0.2 37,-0.3 -0.606 45.7 174.0 -78.2 119.4 -6.3 -5.8 -35.0 16 31 A V E -KL 27 50C 1 11,-2.1 11,-1.4 -2,-0.6 2,-0.4 -0.730 21.4-140.2-115.3 163.2 -4.5 -9.2 -34.9 17 32 A S E -KL 26 49C 0 32,-2.3 32,-2.6 9,-0.2 2,-0.4 -0.975 9.8-141.2-119.1 145.8 -5.0 -12.5 -33.0 18 33 A L E -KL 25 48C 0 7,-2.2 6,-2.3 -2,-0.4 7,-1.2 -0.888 25.9-173.2-104.4 134.6 -2.4 -14.8 -31.5 19 34 A N E +KL 23 47C 4 28,-2.0 28,-2.4 -2,-0.4 4,-0.2 -0.950 27.9 152.5-133.1 145.5 -2.9 -18.5 -31.9 20 37 A S S S- 0 0 68 2,-2.0 3,-0.1 -2,-0.4 -1,-0.1 0.057 95.8 -17.6-128.6-104.8 -1.4 -21.7 -30.7 21 38 A G S S- 0 0 82 1,-0.1 2,-0.3 -2,-0.1 -2,-0.1 0.840 141.4 -11.4 -63.6 -34.6 -3.9 -24.6 -30.5 22 39 A S S S- 0 0 64 -4,-0.0 -2,-2.0 0, 0.0 2,-0.4 -0.848 98.6 -57.6-151.9 177.0 -6.7 -21.9 -30.6 23 40 A H E +K 19 0C 21 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.603 57.6 154.8 -68.9 123.2 -7.2 -18.1 -30.4 24 41 A F E + 0 0 2 -6,-2.3 952,-1.7 -2,-0.4 151,-0.3 0.606 57.5 10.3-127.4 -19.9 -5.9 -17.1 -26.9 25 42 A b E -K 18 0C 3 -7,-1.2 -7,-2.2 950,-0.2 -1,-0.3 -0.957 59.5-129.6-152.7 162.8 -5.0 -13.4 -27.2 26 43 A G E -K 17 0C 2 151,-3.5 12,-0.4 -2,-0.3 2,-0.3 -0.556 22.6-178.0-103.9-177.5 -5.2 -10.2 -29.4 27 44 A G E -K 16 0C 0 -11,-1.4 -11,-2.1 -2,-0.2 2,-0.4 -0.950 23.5-116.0-166.7 172.8 -2.5 -7.8 -30.6 28 45 A S E -KM 15 36C 1 8,-2.3 8,-2.8 -2,-0.3 2,-0.6 -0.998 20.9-130.8-129.2 128.6 -2.0 -4.6 -32.6 29 46 A L E + M 0 35C 0 -15,-2.8 74,-1.8 -2,-0.4 6,-0.2 -0.686 33.1 167.3 -77.9 114.8 0.0 -4.3 -35.8 30 47 A I + 0 0 8 4,-2.3 2,-0.3 -2,-0.6 75,-0.2 0.512 65.7 5.9-115.0 -13.1 2.4 -1.3 -35.2 31 48 A S S S- 0 0 26 3,-1.6 3,-0.4 70,-0.1 -1,-0.3 -0.932 88.7 -92.1-153.4 173.3 4.8 -1.7 -38.2 32 49 A E S S+ 0 0 61 300,-0.7 62,-3.0 -2,-0.3 60,-0.1 0.846 127.3 28.9 -58.6 -25.1 4.8 -4.1 -41.2 33 50 A Q S S+ 0 0 69 60,-0.2 57,-3.3 56,-0.1 2,-0.3 0.569 113.5 67.8-112.0 -11.4 7.0 -6.5 -39.2 34 51 A W E - N 0 89C 7 -3,-0.4 -4,-2.3 55,-0.2 -3,-1.6 -0.924 49.0-170.8-129.4 143.5 6.0 -5.9 -35.5 35 52 A V E -MN 29 88C 0 53,-2.3 53,-2.6 -2,-0.3 2,-0.4 -0.951 16.4-141.0-129.3 136.0 3.0 -6.5 -33.3 36 53 A V E +MN 28 87C 1 -8,-2.8 -8,-2.3 -2,-0.4 51,-0.2 -0.886 35.0 146.8 -97.5 135.0 2.4 -5.2 -29.7 37 54 A S E - N 0 86C 0 49,-2.7 49,-1.9 -2,-0.4 2,-0.3 -0.682 48.4 -71.9-140.4-163.2 0.6 -7.5 -27.2 38 55 A A > - 0 0 0 -12,-0.4 3,-1.3 47,-0.3 47,-0.2 -0.770 30.5-130.9-100.0 148.3 0.6 -8.3 -23.4 39 56 A A G > S+ 0 0 3 -2,-0.3 3,-1.7 1,-0.3 -1,-0.1 0.808 108.1 64.1 -70.4 -28.3 3.4 -10.2 -21.7 40 57 A H G 3 S+ 0 0 10 1,-0.3 -1,-0.3 41,-0.1 935,-0.1 0.620 93.6 65.6 -68.3 -9.6 1.0 -12.5 -20.0 41 58 A b G < S+ 0 0 1 -3,-1.3 -1,-0.3 -15,-0.1 -2,-0.2 0.257 76.4 132.4 -89.1 8.6 0.1 -13.6 -23.6 42 59 A Y < + 0 0 75 -3,-1.7 2,-0.3 954,-0.1 -3,-0.0 -0.433 24.4 163.2 -65.2 132.0 3.7 -15.1 -24.0 43 60 A K - 0 0 66 -2,-0.1 3,-0.1 -23,-0.0 -2,-0.0 -0.922 47.0-119.1-139.5 156.2 3.9 -18.6 -25.5 44 61 A T S S+ 0 0 104 -2,-0.3 2,-0.4 1,-0.2 26,-0.1 0.713 103.9 30.5 -64.8 -30.5 7.0 -20.3 -26.9 45 62 A R S S+ 0 0 190 2,-0.0 2,-0.3 21,-0.0 -1,-0.2 -0.993 72.0 168.2-132.7 127.3 5.3 -20.6 -30.4 46 63 A I - 0 0 3 -2,-0.4 21,-2.5 21,-0.3 2,-0.5 -0.996 20.7-157.8-135.4 140.2 2.7 -18.3 -31.7 47 64 A Q E -LO 19 66C 60 -28,-2.4 -28,-2.0 -2,-0.3 2,-0.4 -0.986 19.4-145.1-112.4 128.6 1.1 -17.8 -35.2 48 65 A V E -LO 18 65C 0 17,-3.0 17,-3.2 -2,-0.5 2,-0.4 -0.785 6.7-153.5 -91.3 131.1 -0.4 -14.4 -35.7 49 66 A R E -LO 17 64C 68 -32,-2.6 -32,-2.3 -2,-0.4 2,-0.3 -0.940 14.4-171.3-104.7 137.8 -3.5 -14.1 -37.8 50 67 A L E +LO 16 63C 0 13,-2.7 13,-2.4 -2,-0.4 -34,-0.1 -0.872 58.6 28.6-125.2 150.0 -4.2 -10.8 -39.6 51 69 A G S S+ 0 0 3 -36,-0.5 10,-0.2 48,-0.4 2,-0.2 0.599 80.2 146.0 76.7 13.9 -7.2 -9.4 -41.6 52 70 A E + 0 0 11 -37,-0.3 -1,-0.2 1,-0.2 3,-0.2 -0.543 20.4 155.8 -82.4 145.0 -9.8 -11.4 -39.6 53 71 A H S S+ 0 0 4 1,-0.4 82,-1.2 4,-0.2 2,-0.7 0.427 84.1 33.0-121.3 -63.5 -13.2 -10.1 -38.7 54 72 A N B S-Q 134 0D 15 3,-0.4 -1,-0.4 80,-0.2 80,-0.2 -0.868 74.9-158.9 -90.6 114.3 -15.0 -13.5 -38.2 55 73 A I S S+ 0 0 12 78,-2.4 -1,-0.1 -2,-0.7 3,-0.1 0.661 91.9 39.1 -67.8 -17.8 -12.4 -15.8 -36.8 56 74 A K S S+ 0 0 151 1,-0.2 2,-0.7 77,-0.2 -1,-0.2 0.681 111.7 60.5 -96.9 -25.1 -14.3 -18.9 -38.0 57 75 A V S S- 0 0 42 76,-0.2 -3,-0.4 450,-0.0 -4,-0.2 -0.855 75.8-147.5-121.0 100.3 -15.5 -17.6 -41.4 58 76 A L - 0 0 101 -2,-0.7 -3,-0.1 1,-0.1 -6,-0.1 -0.443 15.7-175.1 -70.7 127.3 -12.9 -16.6 -43.9 59 77 A E - 0 0 41 -2,-0.2 -1,-0.1 -5,-0.1 -7,-0.0 0.443 54.9-104.2 -98.5 -7.3 -13.6 -13.8 -46.2 60 78 A G S S+ 0 0 67 -9,-0.0 -2,-0.1 3,-0.0 -9,-0.0 0.324 101.4 97.3 100.3 -5.2 -10.4 -14.2 -48.1 61 79 A N + 0 0 62 -10,-0.2 -9,-0.1 2,-0.0 38,-0.1 0.536 57.6 118.8 -87.2 -9.1 -8.5 -11.3 -46.6 62 80 A E - 0 0 24 -11,-0.1 2,-0.4 -13,-0.0 -11,-0.2 -0.240 43.1-163.1 -82.6 146.4 -6.6 -13.2 -43.9 63 81 A Q E -O 50 0C 31 -13,-2.4 -13,-2.7 2,-0.1 2,-0.5 -0.971 5.1-158.5-122.6 142.0 -2.9 -13.7 -43.3 64 82 A F E +O 49 0C 87 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.948 23.3 167.9-122.5 105.3 -1.3 -16.4 -41.2 65 83 A I E -O 48 0C 9 -17,-3.2 -17,-3.0 -2,-0.5 -2,-0.1 -0.980 27.6-129.5-132.5 129.2 2.2 -15.5 -40.1 66 84 A N E -O 47 0C 81 -2,-0.4 25,-2.3 -19,-0.3 2,-0.4 -0.305 23.3-115.2 -76.0 149.0 4.4 -17.0 -37.5 67 85 A A E -P 90 0C 20 -21,-2.5 -21,-0.3 23,-0.2 23,-0.2 -0.753 28.3-179.1 -83.2 132.5 6.2 -15.2 -34.7 68 86 A A E S+ 0 0 54 21,-2.7 2,-0.3 -2,-0.4 22,-0.2 0.558 75.4 27.7-109.8 -19.6 9.9 -15.4 -35.2 69 87 A K E -P 89 0C 94 20,-1.1 20,-1.8 2,-0.0 2,-0.4 -0.977 63.7-172.4-140.7 137.2 10.8 -13.3 -32.1 70 88 A I E -P 88 0C 29 -2,-0.3 2,-0.6 18,-0.2 18,-0.2 -0.919 14.0-177.1-136.7 107.6 8.6 -13.1 -29.0 71 89 A I E -P 87 0C 40 16,-3.1 16,-2.4 -2,-0.4 2,-0.1 -0.864 10.5-161.7-124.6 101.5 9.9 -10.6 -26.6 72 90 A R E -P 86 0C 106 -2,-0.6 14,-0.2 14,-0.2 12,-0.1 -0.384 41.1 -90.6 -76.3 154.7 8.5 -9.8 -23.2 73 91 A H > - 0 0 23 12,-2.1 3,-2.1 10,-0.3 -1,-0.1 -0.468 36.1-130.4 -63.0 133.3 9.3 -6.6 -21.4 74 92 A P T 3 S+ 0 0 103 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.536 105.6 49.2 -69.1 -9.2 12.3 -7.4 -19.3 75 93 A K T 3 S+ 0 0 160 8,-0.2 2,-0.2 2,-0.1 -2,-0.1 0.118 75.6 139.0-113.4 16.9 10.7 -5.9 -16.2 76 94 A Y < - 0 0 41 -3,-2.1 2,-0.7 9,-0.1 7,-0.2 -0.456 42.8-150.0 -63.9 127.0 7.3 -7.8 -16.5 77 95 A N > - 0 0 68 5,-2.1 4,-2.4 -2,-0.2 5,-0.3 -0.907 2.6-156.7-103.3 113.6 6.2 -8.9 -13.0 78 96 A R T 4 S+ 0 0 136 -2,-0.7 920,-0.3 1,-0.2 -1,-0.1 0.642 91.2 40.9 -61.4 -20.6 4.1 -12.2 -13.3 79 97 A D T 4 S+ 0 0 95 918,-0.1 -1,-0.2 919,-0.1 918,-0.0 0.794 124.6 30.5-100.7 -34.2 2.4 -11.6 -10.0 80 98 A T T 4 S- 0 0 65 2,-0.1 -2,-0.2 -3,-0.0 77,-0.2 0.666 96.0-130.8 -99.0 -20.7 1.6 -7.8 -10.0 81 99 A L >< + 0 0 6 -4,-2.4 3,-0.9 1,-0.3 -3,-0.1 0.561 47.4 162.9 81.7 13.5 1.3 -7.5 -13.8 82 100 A D T 3 + 0 0 45 -5,-0.3 -5,-2.1 1,-0.2 -1,-0.3 -0.369 64.8 11.3 -63.1 140.2 3.6 -4.5 -13.8 83 101 A N T 3 S+ 0 0 24 -7,-0.2 2,-1.6 1,-0.2 -10,-0.3 0.879 78.2 179.3 56.1 46.9 5.0 -3.8 -17.3 84 102 A D < + 0 0 0 -3,-0.9 2,-0.3 -46,-0.1 123,-0.2 -0.545 34.2 114.0 -82.1 81.9 2.6 -6.2 -19.1 85 103 A I - 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