==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/ANTIBIOTIC 12-JUN-09 3A3I . COMPND 2 MOLECULE: PENICILLIN-BINDING PROTEIN 4; . SOURCE 2 ORGANISM_SCIENTIFIC: HAEMOPHILUS INFLUENZAE; . AUTHOR F.KAWAI,D.I.ROPER,S.-Y.PARK,J.R.H.TAME . 906 2 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 35880.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 633 69.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 48 5.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 153 16.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, 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 . 5 0.6 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-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 . 75 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 105 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 210 23.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 13 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 2 2 0 0 0 0 0 4 0 4 2 1 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 5 3 3 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 . 11 1 5 0 2 7 3 2 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 5 3 2 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 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 27 A M 0 0 117 0, 0.0 30,-0.2 0, 0.0 29,-0.1 0.000 360.0 360.0 360.0 165.3 53.6 9.4 17.4 2 28 A I - 0 0 18 28,-2.4 2,-1.7 1,-0.1 30,-0.4 -0.334 360.0-120.7 -69.4 142.9 52.8 6.6 19.6 3 29 A N > + 0 0 103 1,-0.2 4,-1.4 28,-0.1 -1,-0.1 -0.658 44.0 165.4 -84.8 79.0 52.3 3.3 17.9 4 30 A V H > + 0 0 4 -2,-1.7 4,-2.9 1,-0.2 -1,-0.2 0.904 67.8 67.0 -67.5 -36.0 48.7 2.7 19.0 5 31 A S H > S+ 0 0 49 1,-0.2 4,-0.7 -3,-0.2 -1,-0.2 0.940 101.4 46.5 -52.2 -47.3 48.2 0.1 16.5 6 32 A D H >4 S+ 0 0 101 1,-0.2 3,-1.2 2,-0.2 4,-0.3 0.929 109.1 55.9 -62.8 -37.4 50.7 -2.2 18.2 7 33 A L H >< S+ 0 0 19 -4,-1.4 3,-2.0 1,-0.2 4,-0.2 0.904 97.0 63.8 -64.4 -37.0 49.2 -1.5 21.6 8 34 A T H >< S+ 0 0 23 -4,-2.9 3,-2.3 1,-0.3 -1,-0.2 0.738 80.9 82.5 -58.0 -17.7 45.7 -2.6 20.4 9 35 A Q T << S+ 0 0 137 -3,-1.2 -1,-0.3 -4,-0.7 -2,-0.2 0.752 86.1 57.4 -52.9 -24.6 47.1 -6.1 19.9 10 36 A K T < S+ 0 0 94 -3,-2.0 -1,-0.3 -4,-0.3 432,-0.2 0.602 90.5 88.4 -83.0 -10.5 46.5 -6.6 23.6 11 37 A L S < S- 0 0 10 -3,-2.3 3,-0.1 -4,-0.2 6,-0.0 -0.470 98.1 -81.3 -81.2 156.0 42.7 -5.8 23.1 12 38 A P > - 0 0 16 0, 0.0 3,-1.8 0, 0.0 -1,-0.2 -0.235 57.2 -90.1 -55.2 146.1 40.4 -8.8 22.3 13 39 A E T 3 S+ 0 0 132 1,-0.2 413,-0.3 -3,-0.1 768,-0.1 -0.309 113.3 30.0 -50.2 139.2 40.3 -9.8 18.7 14 40 A G T 3 S+ 0 0 9 1,-0.3 478,-2.1 -3,-0.1 -1,-0.2 0.058 88.8 122.1 97.2 -20.6 37.6 -7.8 16.8 15 41 A S < - 0 0 19 -3,-1.8 2,-0.4 476,-0.2 -1,-0.3 -0.195 48.3-148.9 -79.4 159.3 37.6 -4.6 18.9 16 42 A N E -A 423 0A 23 407,-2.9 407,-2.8 -3,-0.1 2,-0.4 -0.994 7.5-158.3-128.8 146.0 38.3 -1.3 17.4 17 43 A A E -A 422 0A 1 -2,-0.4 2,-0.5 405,-0.2 405,-0.2 -0.950 10.3-166.8-126.7 136.1 40.1 1.7 19.2 18 44 A G E +A 421 0A 0 403,-2.9 403,-2.8 -2,-0.4 2,-0.4 -0.993 24.0 171.7-118.3 113.0 39.9 5.4 18.4 19 45 A V E +AB 420 33A 1 14,-2.9 14,-2.6 -2,-0.5 2,-0.4 -0.982 8.0 163.0-128.2 130.9 42.7 7.1 20.4 20 46 A I E +AB 419 32A 8 399,-2.4 399,-2.5 -2,-0.4 2,-0.4 -0.996 6.5 175.8-144.4 145.9 44.0 10.7 20.2 21 47 A A E -AB 418 31A 0 10,-2.2 9,-2.2 -2,-0.4 10,-1.3 -0.999 10.7-159.5-147.4 147.9 46.1 12.8 22.5 22 48 A K E -AB 417 29A 22 395,-2.6 395,-2.4 -2,-0.4 2,-0.9 -0.978 19.7-136.2-130.9 138.3 47.6 16.1 22.6 23 49 A N E >> -AB 416 28A 1 5,-3.5 5,-1.6 -2,-0.4 4,-1.2 -0.734 22.1-164.3 -82.6 105.9 50.5 17.7 24.6 24 50 A I T 45S+ 0 0 59 391,-2.3 -1,-0.2 -2,-0.9 392,-0.1 0.901 82.5 55.5 -64.7 -37.2 48.9 21.0 25.5 25 51 A N T 45S+ 0 0 98 390,-0.7 -1,-0.2 1,-0.3 391,-0.1 0.903 121.8 28.9 -65.0 -37.4 52.2 22.7 26.5 26 52 A Q T 45S- 0 0 82 2,-0.1 -1,-0.3 -3,-0.0 -2,-0.2 0.575 101.5-131.2 -93.1 -10.5 53.8 21.9 23.1 27 53 A N T <5 + 0 0 105 -4,-1.2 2,-0.4 1,-0.2 -3,-0.2 0.949 59.0 143.6 52.1 48.3 50.5 22.0 21.2 28 54 A Q E < -B 23 0A 110 -5,-1.6 -5,-3.5 0, 0.0 2,-0.6 -0.987 53.5-134.3-121.9 132.6 51.5 18.6 19.6 29 55 A I E +B 22 0A 54 -2,-0.4 -7,-0.3 -7,-0.3 3,-0.1 -0.646 26.9 177.7 -73.5 122.0 49.3 15.7 18.8 30 56 A I E + 0 0 4 -9,-2.2 -28,-2.4 -2,-0.6 2,-0.3 0.507 64.2 27.8-109.4 -6.6 51.2 12.7 20.0 31 57 A A E +B 21 0A 0 -10,-1.3 -10,-2.2 -30,-0.2 -1,-0.3 -0.952 57.2 164.8-149.8 142.1 48.8 9.9 19.3 32 58 A D E +B 20 0A 87 -30,-0.4 2,-0.4 -2,-0.3 -12,-0.2 -0.675 10.7 153.2-163.9 89.0 46.2 9.7 16.5 33 59 A Y E S-B 19 0A 60 -14,-2.6 -14,-2.9 -2,-0.2 4,-0.1 -0.988 84.2 -17.9-127.5 118.6 44.8 6.4 15.7 34 60 A N S > S+ 0 0 49 -2,-0.4 3,-1.5 -16,-0.2 -1,-0.1 0.837 87.9 153.6 51.8 30.2 41.2 6.3 14.1 35 61 A G T 3 + 0 0 3 1,-0.3 310,-2.4 -16,-0.2 311,-0.3 0.698 69.1 42.4 -65.6 -19.1 41.0 9.9 15.5 36 62 A S T 3 S+ 0 0 49 308,-0.2 2,-0.4 307,-0.1 -1,-0.3 0.341 87.8 110.5-105.8 3.7 38.5 10.9 12.9 37 63 A T S < S- 0 0 15 -3,-1.5 2,-0.2 305,-0.1 432,-0.2 -0.668 72.0-121.1 -84.0 130.0 36.3 7.8 13.0 38 64 A F + 0 0 23 430,-2.3 305,-0.2 -2,-0.4 2,-0.2 -0.517 44.7 165.6 -64.9 131.3 32.8 8.2 14.5 39 65 A M B -F 342 0B 6 303,-2.1 303,-2.3 -2,-0.2 -22,-0.0 -0.821 46.6 -85.0-139.1 176.3 32.4 5.9 17.5 40 66 A L - 0 0 25 -2,-0.2 382,-0.2 301,-0.2 301,-0.1 -0.793 35.9-171.5 -83.2 114.5 30.0 5.3 20.5 41 67 A P > - 0 0 0 0, 0.0 3,-2.0 0, 0.0 4,-0.2 0.593 15.0-171.9 -78.6 -19.1 31.3 7.7 23.3 42 68 A A G > - 0 0 1 293,-0.4 3,-2.5 1,-0.3 4,-0.1 -0.125 68.0 -11.2 51.9-142.0 29.0 6.3 26.0 43 69 A S G > S+ 0 0 8 1,-0.3 3,-1.5 2,-0.2 -1,-0.3 0.515 120.3 80.9 -70.0 -3.1 29.2 8.4 29.2 44 70 A T G X S+ 0 0 0 -3,-2.0 3,-2.1 1,-0.3 4,-0.4 0.757 78.2 77.0 -65.0 -19.1 32.2 10.4 28.0 45 71 A Q G X> S+ 0 0 0 -3,-2.5 3,-1.4 1,-0.3 4,-1.0 0.765 74.6 76.2 -56.2 -26.2 29.5 12.3 26.2 46 72 A K H <> S+ 0 0 0 -3,-1.5 4,-2.4 288,-0.4 -1,-0.3 0.746 78.4 72.5 -63.1 -19.6 28.6 13.9 29.6 47 73 A V H <> S+ 0 0 0 -3,-2.1 4,-1.6 1,-0.2 -1,-0.3 0.894 96.0 50.6 -57.0 -39.1 31.7 16.1 29.1 48 74 A F H <> S+ 0 0 1 -3,-1.4 4,-2.6 -4,-0.4 -1,-0.2 0.918 110.6 49.3 -64.4 -40.6 29.7 18.0 26.4 49 75 A T H X S+ 0 0 2 -4,-1.0 4,-2.7 284,-0.3 5,-0.2 0.882 106.0 55.7 -70.9 -38.2 26.8 18.4 28.7 50 76 A A H X S+ 0 0 1 -4,-2.4 4,-2.3 1,-0.2 -1,-0.2 0.911 111.6 44.0 -59.3 -44.7 29.0 19.7 31.6 51 77 A V H X S+ 0 0 0 -4,-1.6 4,-2.1 2,-0.2 5,-0.2 0.928 114.0 48.0 -69.3 -46.2 30.4 22.5 29.4 52 78 A A H X S+ 0 0 0 -4,-2.6 4,-2.7 1,-0.2 5,-0.4 0.923 112.6 51.1 -62.6 -35.3 27.0 23.5 27.9 53 79 A A H X>S+ 0 0 0 -4,-2.7 4,-2.5 1,-0.2 5,-1.9 0.940 108.9 49.6 -69.1 -45.8 25.5 23.5 31.4 54 80 A K H <5S+ 0 0 21 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.905 117.6 41.8 -53.5 -45.4 28.3 25.8 32.8 55 81 A L H <5S+ 0 0 65 -4,-2.1 -2,-0.2 1,-0.1 -1,-0.2 0.861 126.8 27.6 -74.9 -43.1 27.9 28.2 29.9 56 82 A A H <5S+ 0 0 35 -4,-2.7 -3,-0.2 -5,-0.2 -2,-0.2 0.780 133.5 28.7 -96.3 -26.8 24.1 28.4 29.5 57 83 A L T <5S- 0 0 23 -4,-2.5 3,-0.2 -5,-0.4 -3,-0.2 0.793 92.7-157.8-100.7 -44.6 22.9 27.6 33.1 58 84 A G > < - 0 0 22 -5,-1.9 3,-2.1 1,-0.2 215,-0.3 0.089 36.7 -65.6 88.3 164.8 25.8 28.9 35.3 59 85 A D T 3 S+ 0 0 51 1,-0.3 -1,-0.2 -5,-0.2 214,-0.1 0.698 128.5 56.2 -71.4 -16.2 27.0 28.1 38.8 60 86 A Q T 3 S+ 0 0 165 -3,-0.2 -1,-0.3 212,-0.1 -2,-0.1 0.439 77.8 122.3 -89.9 -5.0 23.9 29.5 40.5 61 87 A F < + 0 0 32 -3,-2.1 212,-1.9 -4,-0.1 2,-0.3 -0.373 34.7 171.9 -61.1 133.4 21.5 27.3 38.6 62 88 A Q - 0 0 68 210,-0.2 2,-0.2 211,-0.1 209,-0.1 -0.997 34.6-113.8-135.9 145.1 19.3 25.1 40.8 63 89 A F - 0 0 3 208,-0.5 207,-2.5 -2,-0.3 2,-0.4 -0.597 33.1-143.0 -71.3 141.1 16.3 22.8 39.9 64 90 A E E -G 269 0C 80 -2,-0.2 2,-0.5 205,-0.2 23,-0.4 -0.888 19.9-177.6-111.5 130.7 13.0 24.0 41.3 65 91 A T E -G 268 0C 0 203,-2.2 203,-3.0 -2,-0.4 2,-0.3 -0.989 27.1-176.5-122.8 122.4 10.2 21.8 42.7 66 92 A A E -GH 267 85C 6 19,-2.1 19,-3.0 -2,-0.5 2,-0.4 -0.837 31.4-142.7-135.6 157.7 7.3 24.0 43.7 67 93 A L E +GH 266 84C 0 199,-2.7 198,-3.0 -2,-0.3 199,-1.5 -0.961 31.2 165.2-117.5 131.4 3.9 24.2 45.3 68 94 A L E +GH 264 83C 26 15,-2.7 15,-3.1 -2,-0.4 2,-0.3 -0.877 9.3 180.0-140.2 159.6 1.3 26.6 43.9 69 95 A S E -G 263 0C 0 194,-1.6 194,-3.6 -2,-0.3 13,-0.1 -0.980 28.0-153.1-151.8 159.4 -2.4 27.3 44.1 70 96 A N S S+ 0 0 111 11,-0.5 -1,-0.1 -2,-0.3 12,-0.1 0.658 76.6 83.0-100.1 -21.7 -5.2 29.5 42.9 71 97 A G S S- 0 0 11 10,-0.4 2,-0.3 1,-0.1 9,-0.2 -0.174 81.3-121.1 -64.8 172.7 -7.6 29.1 45.8 72 98 A K - 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