==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-AUG-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/INHIBITOR 11-MAY-10 2XE4 . COMPND 2 MOLECULE: OLIGOPEPTIDASE B; . SOURCE 2 ORGANISM_SCIENTIFIC: LEISHMANIA MAJOR; . AUTHOR K.MCLUSKEY,N.G.PATERSON,N.D.BLAND,J.C.MOTTRAM,N.W.ISAACS . 725 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28721.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 468 64.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 29 4.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 156 21.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 60 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 84 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 107 14.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 0.7 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 4 1 0 0 0 0 1 0 1 2 0 0 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 2 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 PARALLEL BRIDGES PER LADDER . 1 5 2 5 2 6 3 1 1 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 . 1 0 4 1 0 0 2 0 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 10 A S 0 0 146 0, 0.0 65,-0.1 0, 0.0 64,-0.0 0.000 360.0 360.0 360.0 -43.0 23.5 20.5 100.6 2 11 A A - 0 0 29 63,-0.1 60,-0.0 60,-0.1 59,-0.0 -0.277 360.0-150.1 -59.3 133.3 19.9 21.6 99.9 3 12 A Q - 0 0 157 1,-0.0 3,-0.1 3,-0.0 -1,-0.1 -0.868 20.0-113.5-103.9 138.1 17.3 18.9 100.6 4 13 A P - 0 0 35 0, 0.0 2,-0.1 0, 0.0 55,-0.1 -0.383 39.3 -95.9 -71.5 154.6 14.1 18.7 98.5 5 14 A P - 0 0 22 0, 0.0 2,-0.6 0, 0.0 50,-0.0 -0.388 30.4-130.6 -66.1 145.7 10.8 19.5 100.3 6 15 A I - 0 0 160 -2,-0.1 2,-0.3 -3,-0.1 660,-0.0 -0.873 25.7-134.6 -98.8 120.3 8.8 16.4 101.5 7 16 A A - 0 0 15 -2,-0.6 2,-0.1 659,-0.1 32,-0.0 -0.663 13.9-125.8 -83.5 136.8 5.2 16.8 100.3 8 17 A A - 0 0 65 -2,-0.3 2,-0.4 31,-0.1 -1,-0.1 -0.330 20.3-138.4 -71.8 155.5 2.4 16.1 102.8 9 18 A K - 0 0 109 -2,-0.1 30,-0.2 30,-0.1 -1,-0.0 -0.959 17.5-176.0-116.1 139.4 -0.4 13.6 101.8 10 19 A K - 0 0 131 28,-2.6 30,-0.3 -2,-0.4 31,-0.2 -0.997 35.5-107.1-133.6 131.9 -4.1 14.0 102.5 11 20 A P + 0 0 121 0, 0.0 2,-0.3 0, 0.0 25,-0.0 -0.244 47.9 163.0 -58.6 136.7 -6.6 11.2 101.7 12 21 A H - 0 0 67 2,-0.0 25,-2.7 28,-0.0 2,-0.5 -0.839 27.7-149.8-155.8 124.9 -8.7 11.9 98.6 13 22 A R E -A 36 0A 139 -2,-0.3 2,-0.4 23,-0.2 23,-0.2 -0.805 12.3-154.0-100.8 129.0 -10.8 9.6 96.5 14 23 A V E -A 35 0A 7 21,-3.3 21,-2.2 -2,-0.5 2,-0.5 -0.845 11.1-142.7 -99.6 135.0 -11.1 10.6 92.8 15 24 A T E -A 34 0A 33 -2,-0.4 2,-0.5 19,-0.2 19,-0.2 -0.854 14.5-171.6-102.5 130.1 -14.3 9.3 91.0 16 25 A L E +A 33 0A 0 17,-3.1 17,-3.0 -2,-0.5 2,-0.3 -0.975 61.1 23.0-121.5 112.8 -14.0 8.2 87.3 17 26 A G S S+ 0 0 0 -2,-0.5 13,-0.2 15,-0.2 604,-0.1 -0.943 109.0 13.2 133.0-151.8 -17.4 7.4 85.8 18 27 A Y + 0 0 103 11,-3.1 2,-0.4 -2,-0.3 -2,-0.1 -0.336 55.0 176.4 -66.4 128.5 -20.9 8.6 86.7 19 28 A V > - 0 0 31 3,-0.4 3,-2.2 -2,-0.1 5,-0.1 -0.951 33.0-122.8-131.5 113.0 -21.2 11.5 89.2 20 29 A E T 3 S+ 0 0 163 -2,-0.4 3,-0.1 1,-0.3 -2,-0.0 -0.292 97.3 19.4 -53.8 127.7 -24.7 12.8 89.9 21 30 A G T 3 S+ 0 0 84 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.399 107.9 92.8 94.4 -6.9 -24.9 16.5 89.0 22 31 A E S < S- 0 0 92 -3,-2.2 2,-1.0 3,-0.0 -3,-0.4 -0.940 76.9-122.8-119.9 154.2 -21.8 16.6 86.7 23 32 A D + 0 0 86 -2,-0.4 -3,-0.1 1,-0.1 -5,-0.0 -0.780 38.4 162.8 -94.2 98.0 -21.5 16.2 83.0 24 33 A R - 0 0 18 -2,-1.0 3,-0.2 1,-0.5 -1,-0.1 0.091 64.1 -88.5 -98.8 18.7 -19.0 13.2 82.7 25 34 A G - 0 0 14 1,-0.1 -1,-0.5 3,-0.1 -3,-0.0 -0.298 55.4 -60.6 93.0 179.9 -20.2 12.7 79.0 26 35 A P S S+ 0 0 131 0, 0.0 -1,-0.1 0, 0.0 -3,-0.0 0.541 126.6 31.4 -80.9 -5.4 -23.1 10.6 77.6 27 36 A N S S+ 0 0 111 -3,-0.2 595,-0.3 2,-0.0 2,-0.2 -0.333 73.2 170.5-152.1 61.4 -21.9 7.2 78.8 28 37 A P - 0 0 29 0, 0.0 593,-0.2 0, 0.0 2,-0.1 -0.477 45.0 -94.0 -82.2 143.9 -20.0 7.3 82.1 29 38 A M - 0 0 0 591,-3.0 -11,-3.1 -2,-0.2 4,-0.1 -0.331 43.3-138.0 -55.7 132.2 -19.2 4.0 84.0 30 39 A N S S+ 0 0 105 1,-0.3 -13,-0.1 -13,-0.2 -11,-0.0 -0.946 93.9 33.6-143.9 118.5 -21.8 3.1 86.5 31 40 A P S S- 0 0 105 0, 0.0 -1,-0.3 0, 0.0 2,-0.0 0.518 107.1-136.1 -68.1 154.6 -20.9 2.1 89.2 32 41 A P - 0 0 21 0, 0.0 2,-0.3 0, 0.0 -15,-0.2 -0.226 10.0-115.7 -78.3 168.4 -17.9 4.4 88.8 33 42 A R E -A 16 0A 97 -17,-3.0 -17,-3.1 -4,-0.1 2,-0.4 -0.732 25.0-144.2 -99.2 154.7 -14.3 3.5 89.7 34 43 A Y E -A 15 0A 111 -2,-0.3 2,-0.4 -19,-0.2 -19,-0.2 -0.959 13.1-172.6-123.8 146.6 -12.3 5.1 92.4 35 44 A R E -A 14 0A 61 -21,-2.2 -21,-3.3 -2,-0.4 2,-0.3 -0.990 24.7-123.9-134.8 141.6 -8.6 6.1 92.7 36 45 A E E -A 13 0A 135 -2,-0.4 -23,-0.2 -23,-0.2 -2,-0.0 -0.660 25.4-179.8 -84.3 137.4 -6.7 7.4 95.7 37 46 A D > + 0 0 9 -25,-2.7 3,-2.1 -2,-0.3 4,-0.2 -0.729 5.6 178.7-137.9 85.1 -4.9 10.7 95.1 38 47 A P T 3 S+ 0 0 39 0, 0.0 -28,-2.6 0, 0.0 3,-0.2 0.624 83.8 51.2 -71.7 -9.9 -3.0 11.8 98.3 39 48 A Y T > S+ 0 0 9 -30,-0.2 3,-2.3 1,-0.1 4,-0.2 0.250 73.7 109.7-102.9 11.9 -1.6 14.9 96.6 40 49 A F G X + 0 0 43 -3,-2.1 3,-2.2 -30,-0.3 -1,-0.1 0.848 66.6 70.3 -52.1 -34.3 -5.0 16.1 95.3 41 50 A W G 3 S+ 0 0 42 1,-0.3 -1,-0.3 -31,-0.2 11,-0.1 0.637 77.7 79.6 -61.8 -17.4 -4.8 19.0 97.9 42 51 A M G < S+ 0 0 2 -3,-2.3 2,-0.4 617,-0.1 -1,-0.3 0.741 77.5 89.3 -64.3 -20.7 -2.0 20.6 95.8 43 52 A R < + 0 0 37 -3,-2.2 2,-0.3 -4,-0.2 3,-0.1 -0.671 48.1 164.2 -76.9 126.3 -4.8 21.9 93.5 44 53 A D > - 0 0 32 -2,-0.4 3,-2.0 1,-0.1 5,-0.1 -0.871 23.3-161.0-138.5 116.3 -6.3 25.3 94.5 45 54 A D T 3 S+ 0 0 80 -2,-0.3 -1,-0.1 1,-0.3 -2,-0.0 0.737 94.6 54.7 -69.2 -25.2 -8.4 26.9 91.7 46 55 A D T 3 S- 0 0 122 -3,-0.1 -1,-0.3 0, 0.0 -3,-0.0 0.457 98.2-139.3 -84.6 -4.6 -8.0 30.3 93.4 47 56 A R S < S+ 0 0 51 -3,-2.0 -2,-0.1 1,-0.1 -4,-0.0 0.771 80.8 93.0 52.4 36.2 -4.1 30.1 93.5 48 57 A K + 0 0 167 5,-0.0 -1,-0.1 0, 0.0 -3,-0.1 0.339 39.0 129.3-134.4 1.4 -4.2 31.5 97.0 49 58 A D > - 0 0 63 1,-0.1 4,-3.0 -5,-0.1 5,-0.3 -0.485 54.1-140.0 -69.5 129.4 -4.3 28.7 99.5 50 59 A P H > S+ 0 0 107 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.878 100.1 46.4 -58.8 -42.7 -1.5 29.3 102.1 51 60 A A H > S+ 0 0 54 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.910 114.9 47.5 -66.5 -38.3 -0.3 25.6 102.4 52 61 A V H > S+ 0 0 3 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.959 114.4 46.0 -67.3 -48.9 -0.3 25.2 98.5 53 62 A I H X S+ 0 0 39 -4,-3.0 4,-2.8 1,-0.2 -1,-0.2 0.910 112.4 52.4 -63.1 -39.7 1.7 28.5 98.1 54 63 A E H X S+ 0 0 105 -4,-2.6 4,-2.2 -5,-0.3 -1,-0.2 0.927 109.4 48.2 -60.6 -47.6 4.1 27.5 100.9 55 64 A H H X S+ 0 0 15 -4,-2.4 4,-2.0 2,-0.2 -1,-0.2 0.909 112.2 48.9 -59.0 -44.2 4.8 24.1 99.2 56 65 A L H X S+ 0 0 0 -4,-2.4 4,-2.3 1,-0.2 626,-0.2 0.912 110.6 51.7 -63.4 -42.9 5.4 25.8 95.8 57 66 A N H X S+ 0 0 70 -4,-2.8 4,-2.4 2,-0.2 -1,-0.2 0.856 107.2 52.0 -61.1 -39.5 7.8 28.4 97.5 58 67 A K H X S+ 0 0 111 -4,-2.2 4,-2.2 2,-0.2 -1,-0.2 0.889 109.1 50.7 -66.1 -39.9 9.7 25.5 99.1 59 68 A E H X S+ 0 0 0 -4,-2.0 4,-3.0 2,-0.2 621,-0.4 0.920 110.1 50.2 -56.3 -47.1 10.1 23.9 95.6 60 69 A K H X S+ 0 0 42 -4,-2.3 4,-2.9 2,-0.2 -2,-0.2 0.919 109.9 50.3 -59.1 -44.2 11.4 27.4 94.4 61 70 A V H X S+ 0 0 92 -4,-2.4 4,-2.8 2,-0.2 -1,-0.2 0.914 112.0 47.0 -60.0 -45.6 14.0 27.5 97.2 62 71 A Y H X S+ 0 0 15 -4,-2.2 4,-2.8 2,-0.2 5,-0.2 0.938 111.9 51.0 -61.7 -47.9 15.2 24.0 96.5 63 72 A F H X S+ 0 0 19 -4,-3.0 4,-1.0 617,-0.3 -2,-0.2 0.942 112.3 46.5 -56.6 -45.7 15.4 24.9 92.7 64 73 A Q H X S+ 0 0 115 -4,-2.9 4,-0.6 1,-0.2 3,-0.4 0.910 113.7 48.9 -66.8 -38.3 17.4 28.1 93.5 65 74 A A H >< S+ 0 0 48 -4,-2.8 3,-0.9 1,-0.2 4,-0.3 0.922 113.7 44.2 -67.2 -44.6 19.8 26.2 95.9 66 75 A R H 3< S+ 0 0 81 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.632 114.9 51.1 -75.1 -14.5 20.5 23.3 93.5 67 76 A S H >< S+ 0 0 10 -4,-1.0 3,-1.9 -3,-0.4 -1,-0.2 0.466 81.5 93.6 -97.8 -6.2 21.0 25.8 90.6 68 77 A A G X< S+ 0 0 68 -3,-0.9 3,-1.5 -4,-0.6 4,-0.3 0.862 80.9 56.7 -61.0 -32.9 23.5 28.0 92.4 69 78 A D G 3 S+ 0 0 115 -4,-0.3 -1,-0.3 1,-0.3 4,-0.2 0.557 107.1 48.5 -80.1 -5.3 26.5 26.2 90.9 70 79 A I G <> S+ 0 0 7 -3,-1.9 4,-2.8 1,-0.1 -1,-0.3 0.199 77.2 107.5-113.6 17.6 25.3 26.8 87.3 71 80 A A H <> S+ 0 0 37 -3,-1.5 4,-2.5 1,-0.2 -2,-0.1 0.898 82.4 46.5 -57.6 -44.8 24.7 30.6 87.8 72 81 A Q H > S+ 0 0 125 -4,-0.3 4,-2.5 2,-0.2 -1,-0.2 0.884 113.2 47.2 -67.5 -43.7 27.8 31.5 85.7 73 82 A L H > S+ 0 0 19 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.909 112.0 51.7 -65.6 -42.1 27.0 29.0 82.9 74 83 A R H X S+ 0 0 51 -4,-2.8 4,-3.1 1,-0.2 -2,-0.2 0.935 110.0 49.3 -57.5 -48.1 23.3 30.4 82.9 75 84 A D H X S+ 0 0 68 -4,-2.5 4,-2.4 2,-0.2 -2,-0.2 0.906 110.7 51.0 -56.2 -41.2 24.8 34.0 82.6 76 85 A D H X S+ 0 0 68 -4,-2.5 4,-1.7 2,-0.2 -2,-0.2 0.934 113.4 43.7 -63.0 -46.8 27.0 32.8 79.7 77 86 A I H X S+ 0 0 0 -4,-2.7 4,-2.7 2,-0.2 -2,-0.2 0.894 111.1 53.9 -70.1 -35.8 24.1 31.2 77.8 78 87 A Y H X S+ 0 0 64 -4,-3.1 4,-2.8 -5,-0.2 -1,-0.2 0.927 107.5 51.5 -62.8 -44.5 21.8 34.2 78.5 79 88 A A H X S+ 0 0 58 -4,-2.4 4,-2.3 -5,-0.2 -1,-0.2 0.869 109.1 52.2 -55.3 -40.4 24.6 36.5 77.0 80 89 A E H X S+ 0 0 20 -4,-1.7 4,-1.2 2,-0.2 -2,-0.2 0.950 108.8 48.5 -62.5 -42.9 24.5 34.2 74.0 81 90 A H H >< S+ 0 0 0 -4,-2.7 3,-0.6 1,-0.2 4,-0.3 0.928 111.8 50.4 -63.8 -42.9 20.7 34.5 73.6 82 91 A I H >< S+ 0 0 34 -4,-2.8 3,-1.1 1,-0.2 -1,-0.2 0.901 109.2 50.4 -59.7 -38.3 21.1 38.3 73.9 83 92 A S H 3< S+ 0 0 45 -4,-2.3 358,-0.7 1,-0.2 -1,-0.2 0.730 107.9 55.6 -73.6 -19.2 23.8 38.3 71.2 84 93 A H T << S+ 0 0 4 -4,-1.2 2,-0.3 -3,-0.6 -1,-0.2 0.356 105.4 59.4 -93.4 -1.9 21.3 36.2 69.0 85 94 A I S < S- 0 0 22 -3,-1.1 2,-0.6 -4,-0.3 356,-0.1 -0.826 87.5-111.8-116.4 167.1 18.5 38.7 69.2 86 95 A N - 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