==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=16-AUG-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 16-AUG-12 4GN2 . COMPND 2 MOLECULE: OXACILLINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA; . AUTHOR J.D.MARTIN,X.L.XIONG,L.E.CATTO,M.A.TOLEMAN,T.R.WALSH,A.R.CLA . 240 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11298.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 168 70.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 51 21.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, 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 . 2 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 13 5.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 26 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 67 27.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.7 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 1 0 0 1 0 0 1 3 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 3 0 0 1 1 0 0 1 0 1 0 1 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 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 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 34 A M 0 0 174 0, 0.0 2,-0.7 0, 0.0 212,-0.2 0.000 360.0 360.0 360.0-136.4 0.2 29.0 25.4 2 35 A L E +A 212 0A 59 210,-1.6 210,-2.5 18,-0.1 2,-0.4 -0.738 360.0 171.8 -69.9 115.7 0.1 25.6 23.9 3 36 A E E -A 211 0A 68 -2,-0.7 18,-0.6 208,-0.2 2,-0.4 -0.995 20.6-172.7-135.9 136.4 3.1 24.2 25.7 4 37 A a E +AB 210 20A 0 206,-2.7 206,-2.3 -2,-0.4 2,-0.4 -0.999 9.3 178.8-129.7 132.1 4.7 20.8 26.0 5 38 A T E +AB 209 19A 11 14,-2.1 14,-1.8 -2,-0.4 2,-0.4 -0.985 14.7 175.8-121.2 120.5 7.6 19.5 28.1 6 39 A L E +AB 208 18A 7 202,-2.3 202,-2.1 -2,-0.4 2,-0.4 -0.989 3.5 179.0-126.6 124.9 8.2 15.8 27.6 7 40 A V E +AB 207 17A 0 10,-3.1 9,-3.3 -2,-0.4 10,-1.9 -0.991 2.8 172.6-129.0 127.4 11.1 13.9 29.3 8 41 A A E -AB 206 15A 7 198,-2.7 198,-3.0 -2,-0.4 2,-0.4 -0.913 41.0 -98.2-126.2 157.7 11.9 10.2 29.0 9 42 A D E > -A 205 0A 15 5,-3.0 4,-2.0 -2,-0.3 196,-0.3 -0.646 27.9-148.2 -72.5 124.6 14.8 8.0 30.2 10 43 A A T 4 S+ 0 0 9 194,-2.7 195,-0.2 -2,-0.4 -1,-0.2 0.900 93.8 40.2 -60.3 -43.9 17.2 7.5 27.2 11 44 A A T 4 S+ 0 0 88 193,-0.6 -1,-0.2 1,-0.1 194,-0.1 0.959 129.1 25.0 -72.3 -54.1 18.3 4.1 28.3 12 45 A S T 4 S- 0 0 80 2,-0.1 -2,-0.2 1,-0.0 -1,-0.1 0.687 91.1-132.6 -90.0 -21.8 15.0 2.5 29.5 13 46 A G < + 0 0 27 -4,-2.0 2,-0.1 1,-0.3 -3,-0.1 0.322 53.0 150.1 83.7 -7.9 12.5 4.6 27.5 14 47 A Q - 0 0 126 -6,-0.1 -5,-3.0 1,-0.1 -1,-0.3 -0.367 52.0-117.7 -61.9 128.7 10.5 5.2 30.7 15 48 A E E +B 8 0A 94 -7,-0.3 -7,-0.3 1,-0.1 3,-0.1 -0.507 33.8 178.9 -68.3 134.9 8.6 8.5 30.6 16 49 A L E + 0 0 35 -9,-3.3 2,-0.3 1,-0.4 -8,-0.2 0.668 59.9 4.1-113.2 -26.9 9.8 10.7 33.4 17 50 A Y E +B 7 0A 71 -10,-1.9 -10,-3.1 2,-0.0 -1,-0.4 -0.945 54.5 177.1-165.3 140.3 7.9 13.9 33.1 18 51 A R E +B 6 0A 92 -2,-0.3 2,-0.3 -12,-0.2 -12,-0.2 -0.984 2.7 172.0-149.1 136.1 5.1 15.4 31.0 19 52 A K E -B 5 0A 120 -14,-1.8 -14,-2.1 -2,-0.3 2,-0.0 -0.965 53.0 -7.4-144.6 130.5 3.3 18.7 31.0 20 53 A G E S-B 4 0A 52 -2,-0.3 2,-0.8 -16,-0.2 -16,-0.2 -0.213 105.4 -25.6 85.5-173.2 0.8 20.0 28.5 21 54 A A + 0 0 39 -18,-0.6 3,-0.2 1,-0.2 -1,-0.0 -0.693 61.2 158.9 -83.0 108.0 -0.3 18.8 25.1 22 55 A a + 0 0 1 -2,-0.8 112,-1.8 1,-0.1 -1,-0.2 0.370 60.0 69.1-112.9 0.8 2.5 16.6 23.7 23 56 A D S S+ 0 0 97 110,-0.2 2,-0.5 109,-0.1 -1,-0.1 0.245 73.4 100.8-106.5 9.4 0.7 14.5 21.1 24 57 A K - 0 0 120 -3,-0.2 2,-0.3 107,-0.1 107,-0.1 -0.871 69.0-133.7 -99.0 126.0 -0.1 17.3 18.6 25 58 A A + 0 0 49 -2,-0.5 107,-0.3 107,-0.2 2,-0.3 -0.596 28.7 171.4 -84.6 134.4 2.2 17.5 15.6 26 59 A F B -F 131 0B 32 105,-2.6 105,-3.0 -2,-0.3 155,-0.0 -0.865 47.2 -69.4-130.6 166.6 3.7 20.7 14.4 27 60 A A - 0 0 6 -2,-0.3 103,-0.2 103,-0.3 97,-0.1 -0.352 39.4-140.8 -55.3 131.0 6.4 21.7 11.8 28 61 A P > + 0 0 0 0, 0.0 3,-2.0 0, 0.0 4,-0.2 0.711 32.6 178.8 -69.7 -18.9 9.8 20.5 13.0 29 62 A M G > - 0 0 18 95,-1.3 3,-1.9 1,-0.3 4,-0.1 -0.214 68.7 -8.4 46.8-135.4 11.5 23.7 11.7 30 63 A S G > S+ 0 0 10 1,-0.3 3,-1.6 148,-0.2 -1,-0.3 0.577 121.7 79.1 -70.7 -8.2 15.3 23.6 12.5 31 64 A T G X S+ 0 0 0 -3,-2.0 3,-1.6 1,-0.2 -1,-0.3 0.729 80.3 73.2 -64.2 -20.0 14.9 20.5 14.7 32 65 A F G <> S+ 0 0 0 -3,-1.9 4,-2.2 1,-0.3 -1,-0.2 0.637 75.2 78.6 -68.2 -15.3 14.9 18.7 11.3 33 66 A X H <> S+ 0 0 0 -3,-1.6 4,-1.3 2,-0.2 -1,-0.3 0.678 86.4 62.7 -63.6 -18.4 18.7 19.5 11.2 34 67 A V H <> S+ 0 0 1 -3,-1.6 4,-1.5 2,-0.2 3,-0.3 0.976 108.9 35.3 -72.2 -57.5 19.0 16.5 13.5 35 68 A P H > S+ 0 0 0 0, 0.0 4,-2.4 0, 0.0 -2,-0.2 0.849 114.8 59.7 -62.8 -30.9 17.6 13.9 11.1 36 69 A L H X S+ 0 0 0 -4,-2.2 4,-3.0 1,-0.2 -2,-0.2 0.861 101.9 53.2 -63.4 -36.5 19.3 15.8 8.2 37 70 A A H X S+ 0 0 0 -4,-1.3 4,-2.7 -3,-0.3 5,-0.3 0.909 107.9 50.3 -62.5 -42.3 22.7 15.3 9.8 38 71 A V H X S+ 0 0 0 -4,-1.5 4,-2.6 1,-0.2 -2,-0.2 0.953 114.2 45.3 -59.4 -48.8 22.0 11.5 10.0 39 72 A M H X S+ 0 0 0 -4,-2.4 4,-2.3 1,-0.2 6,-0.2 0.912 113.6 49.3 -58.0 -49.1 21.0 11.6 6.3 40 73 A G H X>S+ 0 0 0 -4,-3.0 6,-2.2 2,-0.2 5,-1.1 0.881 114.3 43.4 -62.6 -43.0 24.0 13.7 5.3 41 74 A Y H ><5S+ 0 0 20 -4,-2.7 3,-0.6 2,-0.2 -1,-0.2 0.911 114.9 49.5 -70.4 -40.8 26.6 11.6 7.2 42 75 A D H 3<5S+ 0 0 58 -4,-2.6 -2,-0.2 -5,-0.3 -1,-0.2 0.872 110.0 51.9 -62.6 -37.4 25.0 8.3 6.0 43 76 A A H 3<5S- 0 0 17 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.646 110.7-123.7 -74.3 -17.0 25.0 9.6 2.4 44 77 A G T <<5S+ 0 0 53 -3,-0.6 -3,-0.2 -4,-0.6 -4,-0.1 0.439 86.2 109.7 85.1 0.6 28.7 10.5 2.7 45 78 A I S S-G 51 0C 57 3,-1.8 3,-0.6 109,-0.0 -1,-0.3 -0.727 82.6 -56.8-149.3-161.7 32.9 15.0 10.1 49 82 A A T 3 S+ 0 0 26 1,-0.2 24,-1.6 -2,-0.2 25,-0.2 0.743 134.8 25.5 -60.0 -26.9 32.4 17.8 12.5 50 83 A H T 3 S+ 0 0 109 22,-0.2 -1,-0.2 21,-0.1 -4,-0.0 0.290 99.6 119.1-124.5 8.9 34.2 20.3 10.2 51 84 A N B < +G 48 0C 75 -3,-0.6 -4,-2.7 1,-0.1 -3,-1.8 -0.999 58.3 31.6-142.2 135.7 33.7 18.9 6.7 52 85 A P S S- 0 0 26 0, 0.0 2,-0.6 0, 0.0 -1,-0.1 0.462 73.2-161.8 -78.3 156.9 32.4 19.8 4.2 53 86 A R - 0 0 151 18,-0.1 2,-0.4 -2,-0.1 18,-0.2 -0.938 10.6-168.5-107.8 114.7 32.9 23.5 4.5 54 87 A W B -H 70 0D 43 16,-2.8 16,-2.7 -2,-0.6 2,-0.2 -0.890 13.8-140.4-111.4 133.9 30.6 25.6 2.3 55 88 A D - 0 0 106 -2,-0.4 2,-0.2 14,-0.2 14,-0.1 -0.599 31.1-106.8 -80.0 148.3 30.7 29.3 1.5 56 89 A Y - 0 0 43 -2,-0.2 13,-0.1 11,-0.0 -1,-0.1 -0.560 34.2-165.4 -72.0 139.4 27.5 31.2 1.2 57 90 A K > - 0 0 100 -2,-0.2 3,-2.0 11,-0.1 4,-0.4 -0.972 27.7-124.1-124.6 144.1 26.4 32.2 -2.3 58 91 A P G > S+ 0 0 93 0, 0.0 3,-1.5 0, 0.0 -1,-0.1 0.808 108.5 65.1 -58.7 -30.9 23.7 34.8 -3.1 59 92 A E G 3 S+ 0 0 138 1,-0.3 -3,-0.0 2,-0.1 0, 0.0 0.662 89.7 67.5 -66.3 -15.8 21.7 32.2 -5.2 60 93 A F G < S- 0 0 25 -3,-2.0 -1,-0.3 2,-0.0 25,-0.1 0.763 93.9-150.3 -70.4 -26.4 21.1 30.3 -1.9 61 94 A N < + 0 0 142 -3,-1.5 2,-0.1 -4,-0.4 -2,-0.1 0.950 29.7 173.5 55.3 59.9 19.0 33.3 -0.8 62 95 A G - 0 0 13 -5,-0.2 -1,-0.1 1,-0.1 5,-0.1 -0.456 37.8 -79.1 -97.6 167.3 19.7 32.9 3.0 63 96 A Y > - 0 0 159 -2,-0.1 3,-1.6 1,-0.1 4,-0.4 -0.362 46.0-113.3 -63.9 144.1 18.9 34.9 6.1 64 97 A A G > S+ 0 0 75 1,-0.3 3,-0.9 2,-0.2 -1,-0.1 0.815 115.3 44.1 -51.0 -46.3 21.2 37.9 6.7 65 98 A F G 3 S+ 0 0 197 1,-0.2 -1,-0.3 3,-0.0 -2,-0.1 0.655 111.5 56.4 -74.2 -15.9 22.9 36.7 9.9 66 99 A Q G < S+ 0 0 36 -3,-1.6 2,-1.9 1,-0.1 -1,-0.2 0.364 73.3 107.3 -99.2 4.7 23.3 33.2 8.3 67 100 A Q < + 0 0 95 -3,-0.9 2,-0.3 -4,-0.4 -1,-0.1 -0.475 58.7 100.9 -83.4 67.1 25.2 34.4 5.2 68 101 A K S S- 0 0 83 -2,-1.9 2,-0.1 -14,-0.1 -14,-0.1 -0.959 84.7 -74.1-146.5 161.7 28.6 33.0 6.4 69 102 A T - 0 0 44 -2,-0.3 2,-0.4 -14,-0.1 -14,-0.2 -0.385 57.2-165.4 -63.5 129.8 30.9 30.1 5.7 70 103 A T B +H 54 0D 0 -16,-2.7 -16,-2.8 -2,-0.1 -1,-0.0 -0.911 21.7 179.8-129.2 140.0 29.4 27.0 7.4 71 104 A D > - 0 0 4 -2,-0.4 4,-3.0 -18,-0.2 5,-0.2 -0.758 54.6 -85.0-122.6 177.4 30.5 23.5 8.4 72 105 A P H > S+ 0 0 0 0, 0.0 4,-1.8 0, 0.0 -22,-0.2 0.845 128.3 50.0 -54.3 -37.7 28.4 20.8 10.1 73 106 A T H > S+ 0 0 43 -24,-1.6 4,-2.2 2,-0.2 5,-0.2 0.913 114.5 42.4 -66.0 -46.7 29.2 22.2 13.6 74 107 A I H > S+ 0 0 36 -25,-0.2 4,-3.2 2,-0.2 5,-0.4 0.884 109.6 61.2 -66.7 -39.5 28.3 25.8 12.7 75 108 A W H X>S+ 0 0 0 -4,-3.0 5,-1.3 1,-0.2 4,-0.8 0.922 112.4 35.2 -50.2 -52.1 25.3 24.5 10.8 76 109 A E H <5S+ 0 0 1 -4,-1.8 100,-0.3 3,-0.2 -1,-0.2 0.873 120.3 48.0 -74.8 -39.0 23.8 23.0 14.0 77 110 A K H <5S+ 0 0 141 -4,-2.2 -2,-0.2 1,-0.2 -3,-0.2 0.919 124.9 28.4 -70.5 -44.9 25.0 25.7 16.4 78 111 A D H <5S- 0 0 73 -4,-3.2 -1,-0.2 -5,-0.2 -2,-0.2 0.446 103.8-125.6 -96.8 -1.5 23.8 28.7 14.4 79 112 A S T <5 - 0 0 17 -4,-0.8 2,-1.0 -5,-0.4 -3,-0.2 0.940 30.5-164.8 58.6 55.7 20.9 26.9 12.6 80 113 A I >>< - 0 0 0 -5,-1.3 4,-1.1 -6,-0.2 3,-0.6 -0.604 8.2-169.8 -81.5 102.1 22.0 27.7 9.1 81 114 A V H 3> S+ 0 0 14 -2,-1.0 4,-1.6 1,-0.2 3,-0.4 0.873 80.4 56.3 -62.9 -43.1 19.0 27.0 6.9 82 115 A W H 3> S+ 0 0 1 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.799 101.3 58.9 -63.7 -28.3 20.7 27.3 3.5 83 116 A Y H <> S+ 0 0 0 -3,-0.6 4,-2.0 2,-0.2 -1,-0.2 0.898 104.5 50.8 -66.3 -40.5 23.3 24.6 4.5 84 117 A S H X S+ 0 0 0 -4,-1.1 4,-2.1 -3,-0.4 -2,-0.2 0.902 111.7 48.1 -56.6 -45.6 20.4 22.2 5.0 85 118 A Q H X S+ 0 0 14 -4,-1.6 4,-2.2 2,-0.2 -2,-0.2 0.855 109.1 51.0 -71.5 -37.4 19.0 23.0 1.6 86 119 A Q H X S+ 0 0 30 -4,-2.5 4,-2.1 2,-0.2 -1,-0.2 0.892 110.9 52.1 -61.7 -39.0 22.4 22.6 -0.1 87 120 A L H X S+ 0 0 0 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.912 111.2 44.2 -62.4 -45.9 22.6 19.2 1.6 88 121 A T H X S+ 0 0 0 -4,-2.1 4,-2.5 2,-0.2 8,-0.2 0.867 110.4 55.2 -71.9 -35.8 19.2 18.1 0.4 89 122 A R H < S+ 0 0 102 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.934 112.6 43.9 -57.1 -47.4 19.8 19.3 -3.2 90 123 A K H < S+ 0 0 112 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.863 113.5 49.0 -68.8 -38.5 23.0 17.2 -3.3 91 124 A M H < S- 0 0 6 -4,-2.2 4,-0.5 -5,-0.2 -1,-0.2 0.876 105.2-146.5 -71.8 -33.1 21.5 14.1 -1.7 92 125 A G X - 0 0 22 -4,-2.5 4,-2.3 -5,-0.2 5,-0.2 0.083 23.7 -74.3 87.9 162.3 18.5 14.3 -4.2 93 126 A Q H > S+ 0 0 149 1,-0.2 4,-2.6 2,-0.2 5,-0.3 0.865 123.1 56.0 -62.1 -42.9 14.8 13.4 -4.0 94 127 A K H > S+ 0 0 182 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.940 114.4 37.6 -57.3 -51.2 15.2 9.6 -4.1 95 128 A R H > S+ 0 0 99 -4,-0.5 4,-2.6 2,-0.2 -2,-0.2 0.926 115.4 52.9 -71.1 -45.2 17.5 9.4 -1.1 96 129 A F H X S+ 0 0 2 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.927 112.7 45.1 -51.4 -51.5 15.8 12.2 1.0 97 130 A A H X S+ 0 0 37 -4,-2.6 4,-2.2 1,-0.2 -1,-0.2 0.867 111.5 52.6 -65.9 -38.7 12.4 10.4 0.5 98 131 A A H X S+ 0 0 64 -4,-2.0 4,-2.7 -5,-0.3 -1,-0.2 0.913 111.2 47.4 -60.1 -45.0 13.9 7.0 1.4 99 132 A Y H X S+ 0 0 24 -4,-2.6 4,-3.1 2,-0.2 -2,-0.2 0.932 111.1 49.3 -62.7 -47.9 15.4 8.4 4.6 100 133 A V H X>S+ 0 0 2 -4,-2.4 5,-1.6 2,-0.2 4,-0.7 0.913 115.6 44.1 -62.0 -42.8 12.2 10.2 5.8 101 134 A A H ><5S+ 0 0 78 -4,-2.2 3,-0.8 2,-0.2 -1,-0.2 0.930 114.7 49.4 -63.7 -48.0 10.2 7.0 5.1 102 135 A G H 3<5S+ 0 0 43 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.898 110.9 49.5 -58.7 -43.0 12.8 4.8 6.8 103 136 A F H 3<5S- 0 0 18 -4,-3.1 -1,-0.2 -5,-0.2 -2,-0.2 0.661 99.8-137.9 -68.9 -18.8 13.0 7.1 9.8 104 137 A G T <<5 - 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