==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 12-DEC-06 2O8L . COMPND 2 MOLECULE: V8 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR L.T.J.DELBAERE,L.PRASAD,Y.LEDUC . 216 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9013.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 151 69.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 5 2.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 76 35.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, 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 . 5 2.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 1.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.5 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 . 18 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 27 12.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 13 6.0 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 1 0 0 0 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 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 PARALLEL BRIDGES PER LADDER . 1 2 2 4 2 2 0 1 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 1 A V 0 0 36 0, 0.0 163,-1.7 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 158.9 26.5 9.7 28.6 2 2 A I - 0 0 71 161,-0.2 188,-0.5 185,-0.1 4,-0.1 -0.697 360.0-176.2 -88.1 133.7 24.6 10.5 25.6 3 3 A L - 0 0 11 2,-0.6 160,-0.1 -2,-0.4 158,-0.0 -0.718 45.3 -91.9-124.7 166.4 26.1 8.8 22.5 4 4 A P S S+ 0 0 134 0, 0.0 2,-0.9 0, 0.0 158,-0.1 0.880 119.8 66.9 -53.3 -31.8 25.2 9.0 18.8 5 5 A N + 0 0 44 156,-0.6 -2,-0.6 2,-0.1 2,-0.5 -0.762 63.8 162.6 -88.8 107.9 22.9 6.0 19.4 6 6 A N + 0 0 81 -2,-0.9 2,-0.6 156,-0.2 156,-0.1 -0.833 7.6 154.3-126.1 80.3 20.3 7.6 21.7 7 7 A D + 0 0 53 -2,-0.5 140,-2.8 140,-0.4 2,-0.4 -0.884 14.4 156.6-118.5 94.1 17.5 5.1 21.4 8 8 A R E -A 146 0A 26 -2,-0.6 2,-0.4 138,-0.2 138,-0.2 -0.979 20.0-171.9-130.6 139.6 15.4 5.4 24.6 9 9 A H E -A 145 0A 90 136,-2.5 136,-3.2 -2,-0.4 2,-0.2 -0.975 25.5-121.3-129.6 138.2 11.8 4.5 25.2 10 10 A Q E -A 144 0A 79 -2,-0.4 2,-0.7 134,-0.2 134,-0.3 -0.523 18.9-144.7 -80.4 132.1 9.8 5.3 28.3 11 11 A I E +A 143 0A 18 132,-3.0 132,-0.7 -2,-0.2 3,-0.2 -0.945 28.4 164.1 -96.4 115.9 8.4 2.3 30.1 12 12 A T S S+ 0 0 94 -2,-0.7 2,-1.9 1,-0.2 3,-0.2 0.773 72.4 60.8-100.2 -30.8 5.0 3.2 31.5 13 13 A D S > S+ 0 0 89 1,-0.2 3,-1.2 2,-0.1 6,-0.2 -0.589 72.1 164.7 -92.2 74.4 3.8 -0.4 32.2 14 14 A T T 3 + 0 0 1 -2,-1.9 8,-0.3 1,-0.3 -1,-0.2 0.683 63.3 53.6 -74.0 -14.3 6.8 -0.7 34.5 15 15 A T T 3 S+ 0 0 63 -3,-0.2 2,-0.5 53,-0.1 -1,-0.3 0.574 83.5 104.6-101.3 5.2 5.6 -3.8 36.2 16 16 A N S X S- 0 0 98 -3,-1.2 3,-1.4 3,-0.1 4,-0.1 -0.596 89.2 -43.2 -88.3 121.8 5.0 -5.8 33.2 17 17 A G G > S- 0 0 54 -2,-0.5 3,-1.6 1,-0.3 96,-0.2 -0.218 121.3 -3.5 70.9-142.5 7.5 -8.5 32.5 18 18 A H G 3 S+ 0 0 34 1,-0.3 -1,-0.3 2,-0.1 4,-0.2 0.599 121.1 70.6 -71.0 -12.3 11.1 -8.0 32.8 19 19 A Y G X S+ 0 0 41 -3,-1.4 3,-1.8 1,-0.2 -1,-0.3 0.693 75.3 85.7 -77.9 -17.3 10.8 -4.3 33.7 20 20 A A T < S+ 0 0 7 -3,-1.6 -1,-0.2 1,-0.3 -2,-0.1 0.849 87.7 47.1 -59.0 -44.2 9.4 -4.8 37.1 21 21 A P T 3 S+ 0 0 4 0, 0.0 19,-2.2 0, 0.0 -1,-0.3 0.560 83.4 110.8 -74.7 -5.2 12.6 -5.3 39.0 22 22 A V E < -J 39 0B 0 -3,-1.8 46,-3.1 -8,-0.3 2,-0.4 -0.541 60.8-159.3 -65.5 127.4 14.1 -2.2 37.4 23 23 A T E -JK 38 67B 0 15,-3.0 15,-1.7 44,-0.3 2,-0.4 -0.931 23.1-139.0-128.3 140.3 14.3 0.1 40.3 24 24 A Y E -JK 37 66B 4 42,-2.2 42,-3.4 -2,-0.4 2,-0.5 -0.770 25.1-159.7 -95.8 133.3 14.5 3.8 40.9 25 25 A I E -JK 36 65B 0 11,-2.7 11,-2.8 -2,-0.4 2,-0.5 -0.955 14.8-176.6-118.8 130.4 16.9 4.8 43.7 26 26 A Q E -JK 35 64B 31 38,-2.7 38,-2.8 -2,-0.5 2,-0.9 -0.984 12.3-158.3-120.6 122.3 17.0 8.0 45.7 27 27 A V E -JK 34 63B 0 7,-3.0 7,-2.6 -2,-0.5 2,-1.8 -0.865 13.5-155.6 -98.9 108.1 19.8 8.2 48.1 28 28 A E E +J 33 0B 78 34,-3.1 5,-0.2 -2,-0.9 35,-0.1 -0.509 24.0 167.1 -90.4 74.8 18.3 10.8 50.5 29 29 A A E > -J 32 0B 12 -2,-1.8 3,-1.4 3,-1.2 27,-0.1 -0.453 48.5-116.7 -84.1 155.7 21.4 12.3 52.0 30 30 A P T 3 S+ 0 0 133 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 0.839 116.4 57.8 -64.5 -20.5 21.1 15.5 54.0 31 31 A T T 3 S- 0 0 118 1,-0.3 2,-0.2 0, 0.0 -3,-0.0 0.527 128.1 -59.8 -85.6 -8.0 23.4 17.1 51.4 32 32 A G E < -J 29 0B 36 -3,-1.4 -3,-1.2 2,-0.0 2,-0.6 -0.796 60.5 -72.9 146.9 173.4 21.0 16.3 48.6 33 33 A T E -J 28 0B 80 -2,-0.2 2,-0.6 -5,-0.2 -5,-0.2 -0.886 32.6-153.3-109.7 124.3 19.4 13.4 46.8 34 34 A F E -J 27 0B 74 -7,-2.6 -7,-3.0 -2,-0.6 2,-0.4 -0.795 15.5-152.1 -92.4 120.0 21.4 11.1 44.6 35 35 A I E +J 26 0B 59 -2,-0.6 134,-0.2 -9,-0.2 2,-0.2 -0.775 29.4 142.9 -96.5 144.2 19.2 9.6 42.0 36 36 A A E -J 25 0B 0 -11,-2.8 -11,-2.7 -2,-0.4 2,-0.3 -0.822 36.4-118.0-156.9-171.1 20.1 6.2 40.6 37 37 A S E +J 24 0B 0 132,-3.0 12,-0.3 -13,-0.2 2,-0.3 -0.810 25.7 165.8-134.2 173.2 18.8 2.9 39.3 38 38 A G E -J 23 0B 0 -15,-1.7 -15,-3.0 -2,-0.3 2,-0.4 -0.974 28.3-116.5-172.5-179.5 19.2 -0.6 40.2 39 39 A V E -JL 22 47B 0 8,-1.9 8,-2.6 -2,-0.3 2,-0.4 -0.996 22.7-125.3-137.6 129.7 17.7 -4.0 39.7 40 40 A V E + L 0 46B 0 -19,-2.2 75,-3.2 -2,-0.4 6,-0.3 -0.633 33.6 168.1 -70.8 127.9 16.0 -6.3 42.2 41 41 A V E + 0 0 0 4,-3.0 173,-0.5 -2,-0.4 2,-0.3 0.400 59.3 13.7-123.6 0.5 17.8 -9.6 42.1 42 42 A G E > S- L 0 45B 0 3,-1.7 3,-0.7 171,-0.1 -1,-0.1 -0.953 93.5 -77.5-159.7 178.3 16.4 -11.4 45.1 43 43 A K T 3 S+ 0 0 76 -2,-0.3 66,-3.0 1,-0.3 67,-0.3 0.823 131.0 9.0 -50.7 -34.8 13.7 -11.2 47.8 44 44 A D T 3 S+ 0 0 37 64,-0.2 55,-2.6 65,-0.2 2,-0.4 0.245 115.1 93.8-127.9 9.7 15.6 -8.5 49.6 45 45 A T E < +LM 42 98B 4 -3,-0.7 -4,-3.0 53,-0.2 -3,-1.7 -0.899 37.9 173.4-130.6 139.0 18.3 -7.6 47.2 46 46 A L E -LM 40 97B 0 51,-2.7 51,-3.1 -2,-0.4 2,-0.4 -0.951 22.5-134.9-135.1 151.7 19.1 -5.2 44.5 47 47 A L E +LM 39 96B 0 -8,-2.6 -8,-1.9 -2,-0.3 49,-0.2 -0.917 37.4 139.1-105.7 143.5 22.2 -4.4 42.5 48 48 A T E - M 0 95B 0 47,-2.4 47,-2.8 -2,-0.4 2,-0.3 -0.708 50.8 -62.6-155.4-162.7 23.4 -1.0 41.8 49 49 A N > - 0 0 0 -12,-0.3 4,-1.9 45,-0.3 3,-0.3 -0.657 30.9-124.0 -94.1 157.8 26.7 0.8 41.7 50 50 A K H > S+ 0 0 36 -2,-0.3 4,-2.9 1,-0.2 5,-0.2 0.894 113.4 57.0 -53.7 -43.1 29.3 1.4 44.4 51 51 A H H > S+ 0 0 55 1,-0.2 4,-0.8 2,-0.2 -1,-0.2 0.792 104.4 54.1 -70.9 -22.2 29.1 5.1 43.7 52 52 A V H >4 S+ 0 0 0 -3,-0.3 3,-0.8 2,-0.2 4,-0.2 0.957 110.8 42.7 -69.4 -49.0 25.4 5.0 44.4 53 53 A V H >< S+ 0 0 2 -4,-1.9 3,-2.0 1,-0.3 5,-0.4 0.854 104.9 65.5 -69.5 -30.3 25.7 3.4 47.7 54 54 A D H >< S+ 0 0 76 -4,-2.9 3,-2.3 1,-0.3 -1,-0.3 0.869 88.6 70.1 -55.3 -28.1 28.6 5.7 48.6 55 55 A A T << S+ 0 0 13 -3,-0.8 -1,-0.3 -4,-0.8 -2,-0.2 0.641 83.8 70.0 -68.7 -8.0 26.2 8.5 48.4 56 56 A T T X S- 0 0 9 -3,-2.0 3,-2.0 -4,-0.2 -1,-0.3 0.608 96.0-139.2 -82.2 -6.4 24.6 7.2 51.6 57 57 A H T < S- 0 0 130 -3,-2.3 -2,-0.1 1,-0.3 -3,-0.1 0.875 72.6 -48.4 40.1 43.2 27.6 8.3 53.5 58 58 A G T 3 S+ 0 0 68 -5,-0.4 -1,-0.3 1,-0.2 3,-0.1 0.426 116.5 112.2 86.4 0.1 27.4 5.1 55.5 59 59 A D X - 0 0 76 -3,-2.0 3,-2.4 1,-0.2 4,-0.4 -0.834 44.6-172.4-105.0 98.1 23.8 5.4 56.3 60 60 A P G > S+ 0 0 32 0, 0.0 3,-1.8 0, 0.0 22,-0.6 0.813 81.4 70.2 -62.3 -25.1 22.1 2.6 54.4 61 61 A H G 3 S+ 0 0 81 1,-0.3 -33,-0.1 20,-0.2 21,-0.1 0.672 84.8 69.8 -61.5 -19.0 18.7 4.0 55.4 62 62 A A G < S+ 0 0 5 -3,-2.4 -34,-3.1 -6,-0.2 2,-0.8 0.735 81.4 86.6 -67.9 -23.5 19.4 6.9 53.1 63 63 A L E < -K 27 0B 0 -3,-1.8 19,-2.6 -4,-0.4 2,-0.4 -0.709 59.5-176.8 -87.4 111.5 19.0 4.6 50.1 64 64 A K E -KN 26 81B 45 -38,-2.8 -38,-2.7 -2,-0.8 2,-0.4 -0.903 5.7-162.7-103.1 139.6 15.4 4.4 49.1 65 65 A A E -KN 25 80B 0 15,-2.7 15,-2.1 -2,-0.4 -40,-0.2 -0.973 10.1-170.1-129.2 138.5 14.4 2.1 46.3 66 66 A F E > -K 24 0B 21 -42,-3.4 -42,-2.2 -2,-0.4 3,-1.7 -0.894 19.1-144.9-128.9 91.0 11.2 2.1 44.3 67 67 A P E 3 S-K 23 0B 0 0, 0.0 10,-0.6 0, 0.0 -44,-0.3 -0.425 81.3 -1.2 -56.7 133.8 10.9 -0.9 42.1 68 68 A S T 3 S- 0 0 0 -46,-3.1 -54,-0.2 -49,-0.3 -45,-0.2 0.766 82.6-173.9 60.6 27.0 9.1 -0.1 38.8 69 69 A A < - 0 0 0 -3,-1.7 74,-0.3 -47,-0.2 6,-0.2 -0.261 10.1-165.5 -48.7 134.3 8.6 3.5 39.7 70 70 A I - 0 0 37 4,-3.2 73,-0.4 1,-0.4 2,-0.3 0.810 57.9 -37.3 -93.9 -44.6 6.5 5.0 36.9 71 71 A N B > S-P 74 0C 62 3,-1.2 3,-2.6 71,-0.2 -1,-0.4 -0.925 95.5 -22.4-166.1-172.6 7.0 8.6 37.6 72 72 A Q T 3 S- 0 0 119 68,-0.6 69,-0.1 1,-0.3 3,-0.0 -0.130 129.3 -14.0 -51.2 130.1 7.4 11.2 40.3 73 73 A D T 3 S+ 0 0 118 1,-0.2 2,-0.4 -3,-0.0 -1,-0.3 0.788 108.4 118.9 42.1 33.8 5.9 10.0 43.5 74 74 A N B < +P 71 0C 59 -3,-2.6 -4,-3.2 67,-0.1 -3,-1.2 -0.792 30.4 156.3-129.4 88.0 4.2 7.3 41.4 75 75 A Y > - 0 0 46 -2,-0.4 3,-2.2 -6,-0.2 -6,-0.2 -0.856 23.5-170.9-124.1 93.0 5.6 4.1 42.9 76 76 A P T 3 S+ 0 0 61 0, 0.0 -1,-0.1 0, 0.0 -8,-0.1 0.716 91.1 39.2 -66.6 -23.4 3.3 1.2 42.3 77 77 A N T 3 S- 0 0 30 -10,-0.6 34,-0.1 1,-0.4 -9,-0.1 0.262 108.9-129.6-105.6 9.9 5.3 -1.1 44.5 78 78 A G < - 0 0 29 -3,-2.2 -1,-0.4 -12,-0.1 2,-0.3 -0.230 35.9 -64.9 71.6-162.2 6.0 1.5 47.2 79 79 A G - 0 0 25 -13,-0.2 2,-0.3 -3,-0.1 24,-0.3 -0.806 37.2-153.5-126.8 159.3 9.5 2.2 48.5 80 80 A F E -N 65 0B 1 -15,-2.1 -15,-2.7 -2,-0.3 2,-0.5 -0.966 11.2-137.3-135.6 150.0 12.0 0.3 50.4 81 81 A T E -N 64 0B 46 -2,-0.3 19,-1.8 19,-0.3 -17,-0.2 -0.896 25.3-119.8-113.7 128.6 14.8 1.4 52.7 82 82 A A E +O 99 0B 0 -19,-2.6 17,-0.3 -22,-0.6 -19,-0.1 -0.370 28.8 175.8 -68.2 150.1 18.2 -0.2 52.5 83 83 A E E + 0 0 91 15,-3.3 2,-0.4 1,-0.4 16,-0.2 0.607 65.7 22.4-124.5 -27.1 19.6 -2.0 55.5 84 84 A Q E -O 98 0B 102 14,-2.0 14,-3.2 -24,-0.1 2,-0.4 -1.000 59.4-163.8-149.4 136.5 22.9 -3.5 54.4 85 85 A I E -O 97 0B 48 -2,-0.4 2,-0.5 12,-0.2 12,-0.2 -0.976 2.8-173.0-123.3 131.5 25.2 -2.7 51.6 86 86 A T E -O 96 0B 37 10,-2.8 10,-3.2 -2,-0.4 2,-0.2 -0.949 14.5-150.1-126.0 114.3 27.9 -5.0 50.3 87 87 A K E -O 95 0B 96 -2,-0.5 8,-0.3 8,-0.2 2,-0.1 -0.560 29.3-100.9 -78.9 145.9 30.3 -3.6 47.7 88 88 A Y - 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