==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 19-FEB-03 1NZO . COMPND 2 MOLECULE: PENICILLIN-BINDING PROTEIN 5; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR R.A.NICHOLAS,S.KRINGS,J.TOMBERG,G.NICOLA,C.DAVIES . 352 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16857.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 229 65.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 3 0.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 85 24.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.9 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 . 19 5.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 36 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 72 20.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.4 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 1 0 0 0 0 1 0 0 1 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 4 1 1 3 1 1 1 3 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 . 4 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 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 4 A N 0 0 181 0, 0.0 4,-0.3 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 -20.6 38.0 -32.1 3.9 2 5 A I + 0 0 132 1,-0.2 3,-0.5 2,-0.2 0, 0.0 0.815 360.0 58.9 -74.6 -31.4 41.1 -30.7 5.4 3 6 A K S S+ 0 0 108 1,-0.2 -1,-0.2 297,-0.0 298,-0.0 0.798 117.4 31.2 -68.2 -27.1 41.7 -28.7 2.2 4 7 A T S S+ 0 0 82 -3,-0.1 -1,-0.2 2,-0.1 -2,-0.2 0.238 85.9 138.7-115.9 10.8 38.4 -26.9 2.6 5 8 A M - 0 0 88 -3,-0.5 -3,-0.1 -4,-0.3 0, 0.0 -0.231 46.1-142.9 -51.8 140.6 38.1 -26.8 6.4 6 9 A I - 0 0 155 292,-0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.976 27.0-125.0-106.6 120.4 36.7 -23.5 7.8 7 10 A P - 0 0 25 0, 0.0 2,-0.2 0, 0.0 252,-0.0 -0.270 17.8-114.4 -67.8 146.5 38.6 -22.9 11.1 8 11 A G - 0 0 64 1,-0.1 0, 0.0 -2,-0.0 0, 0.0 -0.567 30.5-120.7 -76.8 143.4 36.8 -22.4 14.3 9 12 A V - 0 0 68 -2,-0.2 3,-0.1 1,-0.1 243,-0.1 -0.708 28.9-114.7 -85.5 137.9 37.2 -18.9 15.8 10 13 A P - 0 0 37 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.257 36.1 -95.3 -65.1 155.0 38.8 -18.8 19.3 11 14 A Q - 0 0 158 2,-0.0 2,-0.5 240,-0.0 240,-0.1 -0.522 39.0-157.0 -69.2 134.4 36.7 -17.6 22.2 12 15 A I - 0 0 3 -2,-0.3 2,-1.9 2,-0.1 236,-0.0 -0.970 12.8-141.9-119.1 127.2 37.3 -13.9 22.9 13 16 A D + 0 0 62 -2,-0.5 227,-1.9 231,-0.1 228,-0.4 -0.528 69.9 88.6 -87.7 74.3 36.6 -12.5 26.4 14 17 A A E S-A 239 0A 0 -2,-1.9 225,-0.3 225,-0.3 224,-0.2 -0.971 80.0-118.0-161.6 156.9 35.2 -9.2 25.2 15 18 A E E S+ 0 0 91 223,-1.2 2,-0.3 222,-0.4 223,-0.2 0.872 94.3 14.2 -68.2 -40.9 31.8 -7.8 24.2 16 19 A S E +A 237 0A 2 221,-2.1 221,-1.8 17,-0.1 2,-0.3 -0.981 65.6 153.3-140.9 149.0 32.8 -6.9 20.7 17 20 A Y E -AB 236 31A 12 14,-2.1 14,-2.2 -2,-0.3 2,-0.3 -0.987 13.8-173.3-165.2 163.1 35.5 -7.6 18.2 18 21 A I E -AB 235 30A 0 217,-1.8 217,-2.2 -2,-0.3 2,-0.4 -0.966 9.1-158.1-155.5 155.9 36.5 -7.8 14.5 19 22 A L E +AB 234 29A 0 10,-1.8 9,-2.8 -2,-0.3 10,-1.1 -0.984 22.0 174.6-137.2 123.1 39.6 -9.0 12.7 20 23 A I E -AB 233 27A 7 213,-2.8 213,-2.8 -2,-0.4 2,-0.5 -0.927 34.6-115.1-132.1 157.6 40.1 -7.7 9.1 21 24 A D E > -A 232 0A 0 5,-1.8 4,-2.0 -2,-0.3 211,-0.2 -0.810 23.2-144.5 -89.0 127.8 42.7 -7.9 6.4 22 25 A Y T 4 S+ 0 0 38 209,-2.5 -1,-0.1 -2,-0.5 210,-0.1 0.851 93.5 40.9 -62.3 -39.3 44.1 -4.4 5.8 23 26 A N T 4 S+ 0 0 54 208,-0.5 271,-0.2 1,-0.1 -1,-0.2 0.930 127.0 27.4 -79.6 -47.3 44.6 -4.9 2.0 24 27 A S T 4 S- 0 0 27 2,-0.1 -2,-0.2 269,-0.1 -1,-0.1 0.686 93.5-133.1 -86.3 -22.8 41.5 -6.8 1.0 25 28 A G < + 0 0 34 -4,-2.0 -3,-0.1 1,-0.2 2,-0.1 0.523 47.8 160.8 81.3 3.7 39.2 -5.5 3.7 26 29 A K - 0 0 82 -5,-0.1 -5,-1.8 1,-0.1 2,-0.7 -0.359 41.1-131.5 -64.8 135.2 38.0 -9.0 4.4 27 30 A V E -B 20 0A 48 -7,-0.2 -7,-0.2 1,-0.2 3,-0.1 -0.775 24.0-178.4 -88.3 115.7 36.3 -9.7 7.7 28 31 A L E - 0 0 20 -9,-2.8 2,-0.3 -2,-0.7 -1,-0.2 0.753 68.2 -14.1 -84.8 -28.1 38.0 -12.8 9.1 29 32 A A E +B 19 0A 11 -10,-1.1 -10,-1.8 -20,-0.0 -1,-0.3 -0.926 65.8 173.8-171.5 150.4 35.9 -13.0 12.2 30 33 A E E -B 18 0A 90 -2,-0.3 2,-0.3 -12,-0.2 -12,-0.2 -0.991 14.1-169.6-161.6 154.5 33.6 -10.7 14.2 31 34 A Q E S-B 17 0A 56 -14,-2.2 -14,-2.1 -2,-0.3 128,-0.1 -0.895 83.1 -18.8-150.7 119.2 31.2 -10.6 17.1 32 35 A N S > S+ 0 0 96 -2,-0.3 3,-1.1 -16,-0.2 127,-0.4 0.839 81.7 160.0 53.0 37.2 28.8 -7.7 17.8 33 36 A A T 3 + 0 0 2 1,-0.2 127,-2.8 -16,-0.2 128,-0.5 0.593 66.0 47.3 -69.1 -15.7 31.1 -5.6 15.5 34 37 A D T 3 S+ 0 0 69 125,-0.2 -1,-0.2 124,-0.1 2,-0.1 0.441 79.9 123.1-105.8 -0.8 28.4 -2.9 14.8 35 38 A V < - 0 0 72 -3,-1.1 2,-0.4 1,-0.1 124,-0.3 -0.390 67.0-118.0 -66.9 132.5 27.3 -2.3 18.4 36 39 A R + 0 0 128 -2,-0.1 2,-0.3 122,-0.1 122,-0.2 -0.547 47.7 160.6 -72.9 122.6 27.6 1.3 19.6 37 40 A R B -E 157 0B 38 120,-3.0 120,-2.3 -2,-0.4 180,-0.1 -0.937 48.4 -84.2-139.2 165.2 30.0 1.5 22.5 38 41 A D - 0 0 50 -2,-0.3 200,-0.2 118,-0.2 118,-0.1 -0.581 33.3-161.6 -71.5 121.3 32.1 4.1 24.4 39 42 A P > - 0 0 0 0, 0.0 3,-2.1 0, 0.0 -1,-0.2 0.691 17.4-177.7 -76.0 -22.9 35.4 4.4 22.4 40 43 A A G > S- 0 0 8 1,-0.3 3,-1.8 109,-0.2 4,-0.2 -0.292 72.8 -3.8 54.8-134.0 37.3 6.0 25.3 41 44 A S G > S+ 0 0 29 1,-0.3 3,-2.0 2,-0.2 4,-0.3 0.640 117.4 84.1 -61.2 -17.6 40.8 6.8 24.2 42 45 A L G X> S+ 0 0 0 -3,-2.1 3,-2.2 1,-0.3 4,-0.6 0.798 75.7 75.9 -56.0 -24.6 40.2 5.2 20.7 43 46 A T H X> S+ 0 0 0 -3,-1.8 3,-1.5 1,-0.3 4,-1.4 0.856 81.8 66.4 -52.4 -37.2 38.8 8.6 19.9 44 47 A K H <> S+ 0 0 1 -3,-2.0 4,-2.5 104,-0.4 -1,-0.3 0.635 85.7 70.7 -62.6 -19.2 42.3 9.9 19.6 45 48 A M H <> S+ 0 0 0 -3,-2.2 4,-1.8 -4,-0.3 -1,-0.3 0.889 102.7 42.6 -63.9 -40.7 42.9 7.6 16.6 46 49 A M H S+ 0 0 11 -4,-2.3 5,-2.5 2,-0.2 6,-0.3 0.925 112.8 45.4 -65.2 -43.4 46.5 18.3 7.7 55 58 A M H ><5S+ 0 0 44 -4,-2.5 3,-2.2 1,-0.2 -2,-0.2 0.929 109.0 55.0 -67.5 -43.2 50.2 17.5 7.6 56 59 A K H 3<5S+ 0 0 139 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.857 107.5 51.5 -55.1 -35.6 49.9 15.5 4.4 57 60 A A T 3<5S- 0 0 72 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.388 120.2-113.1 -85.8 5.5 48.3 18.6 2.8 58 61 A G T < 5S+ 0 0 61 -3,-2.2 -3,-0.2 2,-0.2 -2,-0.1 0.778 72.3 137.3 73.4 30.6 51.2 20.7 4.0 59 62 A K S - 0 0 138 -2,-0.3 3,-1.3 -3,-0.1 35,-0.4 -0.689 28.0-109.7-110.4 165.0 55.4 20.6 9.7 62 65 A E T 3 S+ 0 0 102 1,-0.3 35,-2.5 -2,-0.2 34,-0.3 0.822 118.3 51.7 -64.0 -31.6 56.7 18.5 12.6 63 66 A T T 3 S+ 0 0 91 33,-0.2 -1,-0.3 32,-0.2 0, 0.0 0.547 82.7 116.9 -84.7 -8.1 59.3 21.1 13.5 64 67 A D < - 0 0 50 -3,-1.3 32,-2.4 31,-0.1 2,-0.4 -0.368 67.0-125.0 -61.7 142.9 56.7 23.8 13.7 65 68 A L E -F 95 0C 106 30,-0.2 2,-0.5 31,-0.1 -1,-0.1 -0.767 19.0-155.2 -92.8 133.7 56.3 25.3 17.2 66 69 A V E -F 94 0C 4 28,-3.2 28,-2.9 -2,-0.4 2,-0.6 -0.929 9.5-140.4-111.6 127.3 52.9 25.4 18.8 67 70 A T E -F 93 0C 86 -2,-0.5 2,-0.2 26,-0.2 26,-0.2 -0.757 23.3-125.8 -88.6 122.4 52.1 27.9 21.5 68 71 A I - 0 0 5 24,-2.6 23,-2.6 -2,-0.6 2,-0.2 -0.477 27.0-159.4 -70.9 128.4 50.1 26.4 24.4 69 72 A G > - 0 0 33 -2,-0.2 3,-1.3 21,-0.2 4,-0.3 -0.500 34.5 -90.8 -99.5 174.3 46.9 28.3 25.1 70 73 A N G > S+ 0 0 94 1,-0.3 3,-1.1 2,-0.2 6,-0.1 0.781 120.5 57.5 -55.6 -35.7 44.7 28.3 28.3 71 74 A D G 3 S+ 0 0 79 1,-0.2 -1,-0.3 42,-0.1 42,-0.1 0.736 104.7 51.2 -74.2 -20.2 42.5 25.4 27.2 72 75 A A G < S+ 0 0 1 -3,-1.3 2,-0.9 41,-0.1 16,-0.3 0.344 78.6 120.1 -95.9 5.0 45.4 23.0 26.8 73 76 A W X> - 0 0 87 -3,-1.1 3,-1.7 -4,-0.3 4,-0.7 -0.600 55.9-153.6 -70.7 102.6 46.7 23.9 30.3 74 77 A A G >4 S+ 0 0 4 14,-1.4 3,-0.8 -2,-0.9 6,-0.3 0.882 90.4 35.5 -50.2 -48.4 46.6 20.5 32.0 75 78 A T G 34 S+ 0 0 92 13,-0.4 -1,-0.3 1,-0.2 -2,-0.1 0.304 107.3 70.2 -95.4 11.3 46.2 21.6 35.6 76 79 A G G <4 S+ 0 0 25 -3,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.520 99.2 49.1 -96.8 -11.2 44.0 24.5 34.5 77 80 A N X< - 0 0 38 -3,-0.8 3,-3.4 -4,-0.7 -1,-0.2 -0.781 63.5-161.9-136.2 94.0 41.1 22.3 33.6 78 81 A P G > S+ 0 0 109 0, 0.0 3,-1.9 0, 0.0 -1,-0.1 0.598 83.1 86.7 -46.1 -11.8 39.9 19.6 36.1 79 82 A V G 3 S+ 0 0 60 1,-0.3 72,-0.1 71,-0.0 -5,-0.1 0.812 85.8 57.7 -60.7 -21.1 38.2 18.0 33.1 80 83 A F G X S+ 0 0 4 -3,-3.4 3,-2.3 -6,-0.3 -1,-0.3 0.555 78.5 135.4 -83.8 -8.1 41.6 16.4 32.7 81 84 A K T < S+ 0 0 184 -3,-1.9 3,-0.1 1,-0.3 -6,-0.0 -0.093 76.0 5.0 -47.8 133.1 41.6 14.8 36.2 82 85 A G T 3 S+ 0 0 90 1,-0.2 -1,-0.3 3,-0.0 2,-0.2 0.424 109.1 115.9 72.8 0.7 42.8 11.2 36.4 83 86 A S S < S- 0 0 29 -3,-2.3 2,-0.3 1,-0.1 -1,-0.2 -0.492 77.0 -86.6-100.4 169.1 43.7 11.3 32.7 84 87 A S + 0 0 23 23,-0.3 25,-2.4 -2,-0.2 26,-0.3 -0.555 56.1 169.6 -71.2 134.0 46.9 11.0 30.7 85 88 A L - 0 0 19 23,-0.3 23,-0.1 -2,-0.3 -3,-0.0 -0.997 44.8-148.0-149.3 148.1 48.6 14.4 30.3 86 89 A M - 0 0 9 -2,-0.3 -1,-0.1 13,-0.0 -2,-0.0 0.587 50.9-120.6 -85.0 -12.7 51.9 15.9 29.1 87 90 A F - 0 0 115 1,-0.2 2,-0.1 -15,-0.1 -14,-0.1 0.901 43.6-175.5 66.5 46.3 51.5 18.7 31.7 88 91 A L - 0 0 1 -16,-0.3 -14,-1.4 4,-0.0 -13,-0.4 -0.431 7.0-157.8 -66.5 147.3 51.5 21.4 29.1 89 92 A K > - 0 0 114 -16,-0.2 3,-2.1 -15,-0.1 -21,-0.3 -0.976 28.3 -89.9-130.7 149.2 51.4 25.0 30.4 90 93 A P T 3 S+ 0 0 63 0, 0.0 -21,-0.2 0, 0.0 3,-0.1 -0.172 112.4 26.1 -56.2 136.3 50.2 28.2 28.7 91 94 A G T 3 S+ 0 0 52 -23,-2.6 -22,-0.1 1,-0.4 -21,-0.0 0.228 86.8 133.8 94.3 -15.1 53.0 30.0 26.9 92 95 A M < - 0 0 42 -3,-2.1 -24,-2.6 -24,-0.1 2,-0.5 -0.357 48.2-147.7 -61.9 148.7 55.0 26.8 26.3 93 96 A Q E +F 67 0C 123 -26,-0.2 -26,-0.2 -3,-0.1 -1,-0.1 -0.963 24.3 176.0-122.0 108.5 56.2 26.5 22.8 94 97 A V E -F 66 0C 4 -28,-2.9 -28,-3.2 -2,-0.5 -2,-0.0 -0.946 30.7-116.1-121.6 135.8 56.2 22.9 21.8 95 98 A P E >> -F 65 0C 37 0, 0.0 4,-1.8 0, 0.0 3,-0.8 -0.355 25.6-120.9 -64.0 148.0 57.1 21.4 18.4 96 99 A V H 3> S+ 0 0 0 -32,-2.4 4,-3.2 -35,-0.4 5,-0.3 0.865 111.7 66.9 -54.8 -34.9 54.3 19.5 16.6 97 100 A S H 3> S+ 0 0 26 -35,-2.5 4,-0.8 -33,-0.3 -1,-0.2 0.858 104.0 41.1 -58.6 -40.4 56.6 16.5 16.8 98 101 A Q H <> S+ 0 0 59 -3,-0.8 4,-2.2 -36,-0.3 -1,-0.2 0.882 114.6 52.1 -74.3 -41.8 56.4 16.3 20.5 99 102 A L H X S+ 0 0 0 -4,-1.8 4,-2.4 1,-0.2 -2,-0.2 0.926 109.2 48.5 -61.1 -46.2 52.7 17.0 20.7 100 103 A I H X S+ 0 0 3 -4,-3.2 4,-2.5 2,-0.2 -1,-0.2 0.755 111.4 49.9 -71.0 -20.3 51.7 14.3 18.2 101 104 A R H X>S+ 0 0 37 -4,-0.8 4,-2.4 -5,-0.3 5,-1.4 0.853 107.3 56.0 -79.0 -35.2 53.8 11.8 20.1 102 105 A G H <5S+ 0 0 0 -4,-2.2 6,-2.7 3,-0.2 4,-0.5 0.934 114.2 40.2 -57.3 -46.0 52.1 12.9 23.2 103 106 A I H X5S+ 0 0 0 -4,-2.4 4,-1.2 4,-0.3 -2,-0.2 0.969 124.3 35.5 -66.5 -53.2 48.8 12.1 21.4 104 107 A N H <5S+ 0 0 2 -4,-2.5 -3,-0.2 2,-0.2 -2,-0.2 0.905 128.0 28.5 -73.4 -50.5 49.9 8.8 19.7 105 108 A L T <5S+ 0 0 2 -4,-2.4 90,-2.6 -5,-0.2 91,-0.2 0.891 137.8 23.7 -75.9 -43.3 52.3 7.1 22.2 106 109 A Q T 4 - 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