==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 12-JUN-09 3A3D . 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) . 35930.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 620 68.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 49 5.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 149 16.4 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 . 4 0.4 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 . 63 7.0 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 . 14 1.5 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 2 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 6 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 . 10 1 5 0 2 8 2 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 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 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 0 121 0, 0.0 30,-0.2 0, 0.0 29,-0.1 0.000 360.0 360.0 360.0 164.7 37.7 45.5 67.4 2 28 A I - 0 0 18 28,-2.7 2,-1.7 1,-0.1 30,-0.4 -0.311 360.0-123.6 -63.2 138.2 36.8 42.6 69.7 3 29 A N > + 0 0 107 1,-0.2 4,-1.1 28,-0.1 -1,-0.1 -0.613 42.4 165.2 -84.7 81.0 36.2 39.3 67.9 4 30 A V H > + 0 0 3 -2,-1.7 4,-2.3 1,-0.2 3,-0.3 0.892 65.8 69.3 -66.8 -30.7 32.8 38.7 69.1 5 31 A S H > S+ 0 0 50 1,-0.3 4,-0.5 -3,-0.2 -1,-0.2 0.932 101.5 45.6 -53.4 -47.0 32.2 36.0 66.5 6 32 A D H >4 S+ 0 0 103 1,-0.2 3,-1.3 2,-0.2 4,-0.3 0.892 108.2 57.3 -64.2 -38.9 34.6 33.7 68.2 7 33 A L H >< S+ 0 0 21 -4,-1.1 3,-1.9 -3,-0.3 4,-0.3 0.908 97.6 62.6 -57.8 -37.5 33.1 34.5 71.6 8 34 A T H >< S+ 0 0 23 -4,-2.3 3,-1.4 1,-0.3 -1,-0.2 0.668 80.0 82.1 -67.3 -11.9 29.7 33.3 70.3 9 35 A Q T << S+ 0 0 134 -3,-1.3 -1,-0.3 -4,-0.5 -2,-0.2 0.783 88.1 58.4 -58.1 -23.5 31.2 29.8 69.8 10 36 A K T < S+ 0 0 108 -3,-1.9 -1,-0.2 -4,-0.3 432,-0.2 0.681 90.6 86.9 -78.4 -16.5 30.5 29.3 73.5 11 37 A L S < S- 0 0 10 -3,-1.4 3,-0.1 -4,-0.3 6,-0.0 -0.318 97.8 -80.8 -80.1 159.4 26.7 30.1 73.1 12 38 A P > - 0 0 16 0, 0.0 3,-2.0 0, 0.0 -1,-0.2 -0.309 57.2 -90.4 -59.3 151.2 24.4 27.2 72.2 13 39 A E T 3 S+ 0 0 125 1,-0.2 413,-0.3 -3,-0.1 768,-0.2 -0.343 113.0 28.6 -60.2 142.9 24.2 26.3 68.6 14 40 A G T 3 S+ 0 0 8 1,-0.4 478,-2.2 -3,-0.1 -1,-0.2 0.067 89.5 127.3 92.8 -18.1 21.6 28.2 66.7 15 41 A S < - 0 0 21 -3,-2.0 2,-0.4 476,-0.2 -1,-0.4 -0.222 46.0-149.6 -66.4 159.3 21.7 31.3 68.9 16 42 A N E -A 423 0A 21 407,-2.7 407,-2.4 -3,-0.1 2,-0.4 -0.992 9.6-164.0-129.5 139.9 22.2 34.7 67.4 17 43 A A E -A 422 0A 1 -2,-0.4 2,-0.4 405,-0.2 405,-0.2 -0.907 12.4-167.6-125.3 148.4 24.0 37.6 69.1 18 44 A G E +A 421 0A 0 403,-3.1 403,-3.1 -2,-0.4 2,-0.4 -0.996 21.8 171.0-127.5 114.8 24.0 41.3 68.4 19 45 A V E +AB 420 33A 1 14,-2.6 14,-2.9 -2,-0.4 2,-0.4 -0.996 7.1 164.5-131.7 129.6 26.8 43.1 70.4 20 46 A I E +AB 419 32A 9 399,-2.1 399,-2.4 -2,-0.4 2,-0.3 -0.995 7.5 178.6-140.5 142.7 28.0 46.7 70.1 21 47 A A E -AB 418 31A 0 10,-2.1 9,-2.1 -2,-0.4 10,-1.1 -0.999 11.3-159.1-145.7 147.3 30.1 48.7 72.6 22 48 A K E -AB 417 29A 26 395,-2.8 395,-2.6 -2,-0.3 2,-0.8 -0.991 18.9-139.2-126.0 137.2 31.6 52.2 72.7 23 49 A N E >> -AB 416 28A 1 5,-3.0 5,-1.7 -2,-0.4 4,-1.2 -0.773 23.2-162.9 -86.7 112.5 34.5 53.5 74.8 24 50 A I T 45S+ 0 0 56 391,-2.6 3,-0.2 -2,-0.8 -1,-0.2 0.904 83.6 55.6 -70.0 -43.0 32.9 56.9 75.6 25 51 A N T 45S+ 0 0 102 390,-0.8 -1,-0.2 1,-0.2 391,-0.1 0.892 120.2 31.8 -55.8 -43.9 36.1 58.6 76.7 26 52 A Q T 45S- 0 0 79 2,-0.1 -1,-0.2 0, 0.0 -2,-0.2 0.576 100.2-132.0 -85.6 -15.3 37.7 57.8 73.3 27 53 A N T <5 + 0 0 109 -4,-1.2 2,-0.4 1,-0.2 -3,-0.2 0.950 61.0 140.7 51.3 52.4 34.5 58.0 71.3 28 54 A Q E < -B 23 0A 111 -5,-1.7 -5,-3.0 0, 0.0 2,-0.5 -0.992 55.5-135.2-125.8 130.5 35.6 54.6 69.7 29 55 A I E +B 22 0A 49 -2,-0.4 -7,-0.2 -7,-0.2 3,-0.1 -0.671 26.3 176.4 -77.1 124.2 33.3 51.7 68.8 30 56 A I E + 0 0 3 -9,-2.1 -28,-2.7 -2,-0.5 2,-0.3 0.495 65.9 29.2-111.4 -8.7 35.3 48.6 70.1 31 57 A A E +B 21 0A 0 -10,-1.1 -10,-2.1 -30,-0.2 -1,-0.3 -0.967 57.2 162.2-146.7 135.9 32.8 45.8 69.4 32 58 A D E +B 20 0A 90 -30,-0.4 2,-0.5 -2,-0.3 -12,-0.2 -0.643 11.1 153.9-160.0 91.4 30.2 45.8 66.5 33 59 A Y E S-B 19 0A 57 -14,-2.9 -14,-2.6 -2,-0.2 -30,-0.0 -0.978 84.1 -19.0-129.1 113.7 28.9 42.4 65.7 34 60 A N S > S+ 0 0 52 -2,-0.5 3,-1.4 -16,-0.2 -1,-0.1 0.849 87.0 156.2 52.7 37.4 25.3 42.4 64.1 35 61 A G T 3 + 0 0 2 1,-0.3 310,-2.9 -16,-0.2 311,-0.3 0.673 69.4 43.3 -71.4 -22.0 25.1 45.9 65.5 36 62 A S T 3 S+ 0 0 46 308,-0.2 2,-0.4 307,-0.1 -1,-0.3 0.439 86.5 111.9 -99.7 4.7 22.4 46.8 62.9 37 63 A T S < S- 0 0 15 -3,-1.4 2,-0.3 1,-0.1 432,-0.2 -0.580 71.2-122.2 -82.0 127.8 20.3 43.7 63.0 38 64 A F + 0 0 23 430,-2.4 2,-0.3 -2,-0.4 305,-0.3 -0.554 43.8 166.3 -65.7 128.6 16.8 44.1 64.6 39 65 A M B -F 342 0B 5 303,-2.3 303,-2.3 -2,-0.3 -22,-0.0 -0.826 45.4 -85.3-135.7 176.3 16.4 41.8 67.5 40 66 A L - 0 0 26 -2,-0.3 382,-0.2 301,-0.2 301,-0.1 -0.750 35.0-167.9 -84.7 125.5 14.0 41.3 70.5 41 67 A P > - 0 0 0 0, 0.0 3,-1.9 0, 0.0 4,-0.2 0.643 13.7-173.2 -86.6 -19.9 15.2 43.7 73.3 42 68 A A G > S- 0 0 1 293,-0.4 3,-2.2 1,-0.3 4,-0.1 -0.227 70.3 -10.4 53.1-144.8 13.0 42.2 76.0 43 69 A S G > S+ 0 0 11 1,-0.3 3,-1.6 2,-0.2 -1,-0.3 0.564 120.7 80.9 -67.7 -8.7 13.2 44.3 79.2 44 70 A T G X S+ 0 0 0 -3,-1.9 3,-2.0 1,-0.2 4,-0.4 0.813 79.0 75.1 -61.4 -19.9 16.2 46.4 77.9 45 71 A Q G X> S+ 0 0 0 -3,-2.2 3,-1.3 1,-0.3 4,-1.1 0.789 77.8 73.4 -54.4 -29.8 13.3 48.2 76.1 46 72 A K H <> S+ 0 0 0 -3,-1.6 4,-2.4 288,-0.4 -1,-0.3 0.715 81.5 70.9 -61.6 -22.9 12.5 49.7 79.6 47 73 A V H <> S+ 0 0 0 -3,-2.0 4,-1.9 -4,-0.2 -1,-0.3 0.907 97.7 48.5 -58.5 -41.7 15.6 51.9 79.1 48 74 A F H <> S+ 0 0 1 -3,-1.3 4,-2.4 -4,-0.4 -2,-0.2 0.927 111.1 49.8 -64.1 -39.1 13.7 53.9 76.4 49 75 A T H X S+ 0 0 2 -4,-1.1 4,-2.6 284,-0.4 5,-0.2 0.863 107.0 55.7 -65.1 -40.9 10.7 54.3 78.7 50 76 A A H X S+ 0 0 1 -4,-2.4 4,-2.2 2,-0.2 -1,-0.2 0.932 111.5 42.5 -60.4 -42.8 13.0 55.5 81.6 51 77 A V H X S+ 0 0 0 -4,-1.9 4,-2.2 2,-0.2 -2,-0.2 0.939 114.7 49.8 -71.1 -42.6 14.4 58.3 79.4 52 78 A A H X S+ 0 0 0 -4,-2.4 4,-2.7 1,-0.2 5,-0.3 0.898 111.6 49.3 -61.9 -40.4 11.0 59.3 77.9 53 79 A A H X>S+ 0 0 0 -4,-2.6 4,-2.5 2,-0.2 5,-1.9 0.928 109.9 50.8 -66.8 -43.8 9.4 59.4 81.4 54 80 A K H <5S+ 0 0 21 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.924 116.4 42.0 -54.4 -47.9 12.2 61.6 82.8 55 81 A L H <5S+ 0 0 66 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.895 126.3 28.8 -68.5 -43.5 11.9 64.0 79.9 56 82 A A H <5S+ 0 0 36 -4,-2.7 -3,-0.2 -5,-0.2 -2,-0.2 0.681 133.4 26.2 -94.4 -30.7 8.1 64.2 79.7 57 83 A L T <5S- 0 0 25 -4,-2.5 3,-0.3 -5,-0.3 -3,-0.2 0.753 93.3-158.0-102.1 -41.8 6.9 63.6 83.2 58 84 A G > < - 0 0 21 -5,-1.9 3,-2.0 1,-0.2 215,-0.3 0.115 38.2 -62.8 84.2 168.9 9.9 64.7 85.3 59 85 A D T 3 S+ 0 0 50 1,-0.3 -1,-0.2 -5,-0.2 214,-0.1 0.596 127.3 58.6 -71.4 -15.6 11.0 63.9 88.8 60 86 A Q T 3 S+ 0 0 165 -3,-0.3 -1,-0.3 212,-0.1 -2,-0.1 0.469 76.6 123.8 -88.0 0.1 7.9 65.4 90.5 61 87 A F < + 0 0 33 -3,-2.0 212,-1.8 -4,-0.1 2,-0.3 -0.364 33.0 172.0 -67.5 137.4 5.5 63.1 88.7 62 88 A Q - 0 0 69 210,-0.2 2,-0.2 -2,-0.1 209,-0.1 -0.999 33.5-116.9-136.7 144.6 3.3 61.0 90.9 63 89 A F - 0 0 4 208,-0.5 207,-2.6 -2,-0.3 2,-0.4 -0.581 31.4-142.1 -79.9 143.3 0.3 58.9 89.9 64 90 A E E -G 269 0C 84 -2,-0.2 2,-0.4 205,-0.2 23,-0.4 -0.896 20.4-177.4-110.5 132.6 -3.0 60.0 91.4 65 91 A T E -G 268 0C 0 203,-2.3 203,-3.4 -2,-0.4 2,-0.3 -0.995 27.4-178.5-124.4 125.4 -5.8 57.8 92.8 66 92 A A E -GH 267 85C 5 19,-1.9 19,-2.9 -2,-0.4 2,-0.4 -0.870 31.9-141.0-135.4 159.8 -8.7 60.0 93.9 67 93 A L E +GH 266 84C 0 199,-3.0 198,-2.9 -2,-0.3 199,-1.7 -0.933 31.7 167.8-119.1 130.0 -12.2 60.1 95.4 68 94 A L E -GH 264 83C 24 15,-2.2 15,-3.1 -2,-0.4 2,-0.3 -0.913 8.9-179.8-137.6 159.2 -14.7 62.6 94.0 69 95 A S E -G 263 0C 0 194,-1.7 194,-3.1 -2,-0.3 13,-0.1 -0.985 28.8-149.0-150.9 156.2 -18.4 63.2 94.3 70 96 A N S S+ 0 0 123 11,-0.4 2,-0.1 -2,-0.3 -1,-0.1 0.545 75.5 88.7 -97.3 -5.4 -21.1 65.5 93.0 71 97 A G S S- 0 0 8 10,-0.4 2,-0.3 192,-0.1 9,-0.2 -0.381 79.0-112.0 -88.1 164.9 -23.2 65.2 96.1 72 98 A K - 0 0 116 7,-0.5 7,-2.4 -2,-0.1 2,-0.9 -0.661 26.7-121.6 -81.5 143.0 -23.2 67.2 99.3 73 99 A I E +K 78 0D 64 -2,-0.3 2,-0.4 5,-0.2 5,-0.2 -0.793 48.0 164.0 -77.7 112.5 -22.1 65.6 102.4 74 100 A Q E > -K 77 0D 58 3,-2.7 3,-1.7 -2,-0.9 -2,-0.0 -0.990 57.0 -8.9-132.3 136.5 -25.2 66.0 104.7 75 101 A N T 3 S- 0 0 147 -2,-0.4 -1,-0.1 1,-0.3 3,-0.1 0.836 128.7 -52.1 60.0 35.9 -26.2 64.3 107.9 76 102 A G T 3 S+ 0 0 19 1,-0.2 34,-3.8 31,-0.1 35,-1.2 0.534 118.0 112.3 78.5 5.8 -23.3 61.8 107.7 77 103 A N E < -Kl 74 111D 29 -3,-1.7 -3,-2.7 32,-0.2 2,-0.9 -0.921 65.9-139.5-115.6 136.7 -24.4 60.9 104.1 78 104 A L E -Kl 73 112D 0 33,-2.9 35,-2.8 -2,-0.4 2,-1.7 -0.841 22.4-156.1 -85.9 111.2 -22.8 61.4 100.8 79 105 A D + 0 0 69 -7,-2.4 -7,-0.5 -2,-0.9 2,-0.3 -0.386 66.1 33.1 -95.1 61.9 -25.8 62.4 98.9 80 106 A G S S- 0 0 18 -2,-1.7 34,-1.7 -9,-0.2 2,-0.2 -0.939 101.3 -48.0-179.6-167.3 -24.5 61.4 95.4 81 107 A N - 0 0 64 -2,-0.3 2,-0.6 33,-0.2 -11,-0.4 -0.558 43.2-126.8 -81.9 156.1 -22.2 58.9 93.8 82 108 A L E - 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