==== 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 12-JUN-09 3A3E . 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 . 871 4 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 37332.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 616 70.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 48 5.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 148 17.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.5 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 0.5 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 . 1 0.1 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 . 85 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 89 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 204 23.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 14 1.6 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 1 0 4 0 5 0 2 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 5 1 3 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 PARALLEL BRIDGES PER LADDER . 10 0 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 4 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 0 120 0, 0.0 30,-0.2 0, 0.0 29,-0.1 0.000 360.0 360.0 360.0 169.4 -53.9 -9.6 17.2 2 28 A I - 0 0 20 28,-2.9 2,-1.8 1,-0.1 30,-0.4 -0.379 360.0-126.4 -59.4 138.8 -53.0 -6.8 19.5 3 29 A N >> + 0 0 102 1,-0.2 4,-1.2 28,-0.1 3,-0.9 -0.614 40.3 168.1 -87.3 81.7 -52.5 -3.7 17.5 4 30 A V H 3> + 0 0 3 -2,-1.8 4,-2.8 1,-0.3 -1,-0.2 0.876 66.6 71.0 -66.8 -29.8 -49.1 -3.0 18.9 5 31 A S H 3> S+ 0 0 51 -3,-0.3 4,-0.7 1,-0.3 -1,-0.3 0.845 98.0 48.6 -57.6 -34.2 -48.5 -0.4 16.3 6 32 A D H X4 S+ 0 0 102 -3,-0.9 3,-0.9 2,-0.2 4,-0.3 0.888 106.8 54.7 -73.3 -36.9 -51.0 1.9 18.1 7 33 A L H >< S+ 0 0 20 -4,-1.2 3,-2.4 1,-0.2 4,-0.3 0.950 97.8 66.4 -62.3 -39.0 -49.4 1.3 21.5 8 34 A T H >< S+ 0 0 25 -4,-2.8 3,-2.9 1,-0.3 -1,-0.2 0.802 80.1 78.7 -54.3 -28.0 -46.0 2.4 20.0 9 35 A Q T << S+ 0 0 136 -3,-0.9 -1,-0.3 -4,-0.7 -2,-0.2 0.686 88.3 60.6 -47.7 -20.6 -47.5 6.0 19.5 10 36 A K T < S+ 0 0 96 -3,-2.4 -1,-0.3 -4,-0.3 418,-0.2 0.611 88.4 87.0 -80.3 -20.2 -46.7 6.4 23.2 11 37 A L S < S- 0 0 13 -3,-2.9 3,-0.1 -4,-0.3 6,-0.0 -0.489 97.6 -81.5 -76.9 158.2 -43.0 5.8 22.8 12 38 A P > - 0 0 17 0, 0.0 3,-1.6 0, 0.0 2,-0.2 -0.243 57.9 -90.9 -47.6 141.5 -40.7 8.7 22.0 13 39 A E T 3 S+ 0 0 134 1,-0.2 399,-0.2 -3,-0.1 735,-0.2 -0.515 112.3 33.9 -56.1 129.0 -40.6 9.6 18.4 14 40 A G T 3 S+ 0 0 9 1,-0.3 464,-2.7 -2,-0.2 -1,-0.2 0.013 87.5 122.1 115.1 -16.0 -37.8 7.6 16.7 15 41 A S < - 0 0 19 -3,-1.6 2,-0.4 462,-0.2 -1,-0.3 -0.170 48.4-143.0 -94.3 166.5 -37.9 4.5 18.6 16 42 A N E -A 409 0A 23 393,-4.2 393,-2.5 -3,-0.1 2,-0.4 -0.990 10.5-161.5-125.9 142.4 -38.4 1.1 17.4 17 43 A A E -A 408 0A 2 -2,-0.4 2,-0.5 391,-0.2 391,-0.2 -0.948 10.3-169.7-118.4 142.7 -40.2 -1.8 18.9 18 44 A G E +A 407 0A 0 389,-3.3 389,-2.7 -2,-0.4 2,-0.4 -0.986 20.8 171.3-118.8 122.6 -40.2 -5.5 18.4 19 45 A V E +AB 406 33A 2 14,-3.0 14,-2.8 -2,-0.5 2,-0.3 -0.988 7.3 162.1-132.5 134.9 -43.0 -7.3 20.2 20 46 A I E +AB 405 32A 7 385,-2.2 385,-3.0 -2,-0.4 2,-0.3 -0.993 7.8 179.5-146.3 147.1 -44.1 -10.9 20.0 21 47 A A E -AB 404 31A 0 10,-2.0 9,-3.1 -2,-0.3 10,-1.0 -0.988 9.7-162.9-150.3 132.6 -46.3 -13.0 22.4 22 48 A K E -AB 403 29A 28 381,-2.6 381,-2.9 -2,-0.3 2,-0.8 -0.942 18.6-140.0-116.4 143.5 -47.5 -16.5 22.4 23 49 A N E >> -AB 402 28A 2 5,-3.4 5,-1.7 -2,-0.4 4,-1.6 -0.915 20.5-163.0 -96.3 110.7 -50.4 -17.8 24.5 24 50 A I T >45S+ 0 0 58 377,-1.9 3,-0.7 -2,-0.8 -1,-0.2 0.948 82.2 59.9 -68.9 -47.3 -48.8 -21.1 25.3 25 51 A N T 345S+ 0 0 96 376,-0.7 -1,-0.2 1,-0.3 377,-0.1 0.874 120.1 27.5 -45.6 -47.1 -52.0 -22.7 26.4 26 52 A Q T 345S- 0 0 90 375,-0.2 -1,-0.3 2,-0.2 -2,-0.2 0.580 100.1-127.0 -88.9 -13.3 -53.6 -22.2 23.0 27 53 A N T <<5 + 0 0 118 -4,-1.6 2,-0.4 -3,-0.7 -3,-0.2 0.905 63.2 142.7 62.2 39.9 -50.4 -22.2 20.9 28 54 A Q E < -B 23 0A 112 -5,-1.7 -5,-3.4 2,-0.0 2,-0.4 -0.970 52.5-139.7-118.1 130.0 -51.5 -18.8 19.5 29 55 A I E +B 22 0A 57 -2,-0.4 -7,-0.3 -7,-0.2 3,-0.1 -0.704 25.3 177.4 -77.8 130.7 -49.3 -15.9 18.6 30 56 A I E + 0 0 3 -9,-3.1 -28,-2.9 -2,-0.4 2,-0.3 0.462 63.4 33.0-123.6 -3.7 -51.3 -12.9 19.8 31 57 A A E +B 21 0A 0 -10,-1.0 -10,-2.0 -30,-0.2 -1,-0.4 -0.946 57.7 166.8-150.3 132.9 -48.9 -10.1 19.1 32 58 A D E +B 20 0A 83 -30,-0.4 2,-0.4 -2,-0.3 -12,-0.2 -0.708 11.5 151.7-151.5 93.3 -46.5 -9.9 16.3 33 59 A Y E S-B 19 0A 60 -14,-2.8 -14,-3.0 -2,-0.2 4,-0.1 -0.985 84.4 -20.1-131.2 117.7 -44.9 -6.6 15.5 34 60 A N S > S+ 0 0 50 -2,-0.4 3,-1.7 -16,-0.2 297,-0.2 0.812 83.9 161.8 43.5 37.3 -41.5 -6.5 14.0 35 61 A G T 3 S+ 0 0 3 1,-0.3 296,-2.4 -16,-0.2 297,-0.3 0.666 70.9 40.3 -53.9 -14.8 -41.3 -10.0 15.3 36 62 A S T 3 S+ 0 0 43 294,-0.2 2,-0.5 293,-0.1 -1,-0.3 0.348 83.1 111.7-121.2 -6.1 -38.5 -10.7 12.9 37 63 A T < - 0 0 14 -3,-1.7 418,-0.1 -4,-0.1 2,-0.1 -0.679 67.6-127.7 -74.1 125.8 -36.4 -7.6 13.0 38 64 A F + 0 0 21 416,-1.7 2,-0.3 -2,-0.5 291,-0.2 -0.468 43.3 161.7 -64.3 144.0 -33.0 -8.1 14.6 39 65 A M B -G 328 0B 9 289,-1.8 289,-1.3 -2,-0.1 -22,-0.0 -0.898 49.4 -70.1-155.0 175.4 -32.5 -5.5 17.4 40 66 A L - 0 0 31 -2,-0.3 368,-0.2 1,-0.2 287,-0.1 -0.735 39.8-173.0 -83.3 115.3 -30.4 -5.0 20.4 41 67 A P > - 0 0 0 0, 0.0 3,-1.8 0, 0.0 -1,-0.2 0.566 17.4-173.3 -70.1 -21.9 -31.5 -7.5 23.1 42 68 A A G > - 0 0 1 279,-0.3 3,-2.2 1,-0.3 4,-0.1 -0.091 65.0 -13.0 42.9-145.1 -29.3 -6.1 25.9 43 69 A S G > S+ 0 0 9 1,-0.3 3,-1.6 2,-0.2 -1,-0.3 0.585 119.3 83.4 -63.7 -4.8 -29.3 -8.1 29.1 44 70 A T G X S+ 0 0 0 -3,-1.8 3,-1.9 1,-0.3 4,-0.3 0.780 73.7 78.7 -66.6 -15.9 -32.3 -10.2 28.1 45 71 A Q G X> S+ 0 0 1 -3,-2.2 4,-1.4 1,-0.3 3,-1.2 0.729 70.7 79.7 -61.5 -23.1 -29.6 -12.2 26.2 46 72 A K H <> S+ 0 0 0 -3,-1.6 4,-2.6 274,-0.4 -1,-0.3 0.723 78.4 74.3 -61.8 -9.1 -28.7 -13.9 29.6 47 73 A V H <> S+ 0 0 0 -3,-1.9 4,-1.8 -4,-0.2 -1,-0.3 0.968 96.1 45.6 -65.6 -45.0 -31.8 -15.9 28.9 48 74 A F H <> S+ 0 0 1 -3,-1.2 4,-2.1 -4,-0.3 5,-0.2 0.964 113.9 49.6 -57.2 -49.9 -29.8 -17.8 26.2 49 75 A T H X S+ 0 0 2 -4,-1.4 4,-2.5 270,-0.3 -1,-0.2 0.845 105.2 57.0 -58.8 -38.5 -26.8 -18.2 28.5 50 76 A A H X S+ 0 0 0 -4,-2.6 4,-2.3 1,-0.2 -1,-0.2 0.935 110.7 42.8 -63.3 -45.1 -29.0 -19.5 31.4 51 77 A V H X S+ 0 0 0 -4,-1.8 4,-2.3 2,-0.2 -1,-0.2 0.892 112.6 51.7 -67.3 -40.1 -30.3 -22.4 29.3 52 78 A A H X S+ 0 0 0 -4,-2.1 4,-1.9 -5,-0.2 5,-0.4 0.903 112.2 48.9 -65.1 -38.7 -27.0 -23.3 27.7 53 79 A A H X>S+ 0 0 0 -4,-2.5 4,-2.1 -5,-0.2 5,-1.8 0.904 107.7 51.5 -66.0 -45.7 -25.5 -23.4 31.2 54 80 A K H <5S+ 0 0 21 -4,-2.3 4,-0.3 3,-0.2 -2,-0.2 0.965 116.4 43.8 -51.9 -48.7 -28.2 -25.6 32.7 55 81 A L H <5S+ 0 0 64 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.785 126.2 24.8 -71.4 -36.4 -27.7 -28.0 29.9 56 82 A A H <5S+ 0 0 37 -4,-1.9 -3,-0.2 -5,-0.2 -1,-0.2 0.760 132.2 34.1-100.3 -35.0 -23.8 -28.2 29.6 57 83 A L T <5S- 0 0 25 -4,-2.1 3,-0.3 -5,-0.4 -3,-0.2 0.946 94.3-160.7 -86.8 -54.9 -22.7 -27.2 33.1 58 84 A G > < - 0 0 23 -5,-1.8 3,-1.7 -4,-0.3 201,-0.3 -0.050 37.7 -65.9 89.6 165.1 -25.6 -28.8 35.1 59 85 A D T 3 S+ 0 0 56 1,-0.3 -1,-0.2 -5,-0.1 200,-0.1 0.547 126.6 60.0 -66.4 -12.1 -26.8 -28.1 38.6 60 86 A Q T 3 S+ 0 0 168 -3,-0.3 -1,-0.3 198,-0.1 2,-0.3 0.201 77.0 127.2-101.8 13.4 -23.6 -29.4 40.3 61 87 A F < + 0 0 30 -3,-1.7 198,-1.2 2,-0.0 2,-0.4 -0.520 28.5 167.4 -77.9 137.8 -21.3 -26.9 38.6 62 88 A Q - 0 0 69 -2,-0.3 2,-0.4 196,-0.2 195,-0.1 -0.988 35.8-115.6-141.5 148.2 -19.1 -24.8 40.7 63 89 A F - 0 0 4 194,-0.5 193,-1.9 -2,-0.4 2,-0.5 -0.754 31.6-140.3 -83.3 143.7 -16.2 -22.6 39.8 64 90 A E E +H 255 0C 87 -2,-0.4 2,-0.4 191,-0.2 23,-0.4 -0.861 22.0 179.2-107.4 131.0 -12.8 -23.7 41.2 65 91 A T E -H 254 0C 1 189,-2.0 189,-3.9 -2,-0.5 2,-0.3 -0.998 27.4-176.8-118.3 128.6 -10.1 -21.6 42.5 66 92 A A E -HI 253 85C 6 19,-1.9 19,-3.3 -2,-0.4 2,-0.4 -0.967 32.7-141.1-140.7 138.0 -7.2 -23.8 43.6 67 93 A L E +HI 252 84C 0 185,-2.5 184,-2.3 -2,-0.3 185,-1.4 -0.839 34.0 170.1 -86.7 130.4 -3.7 -23.9 45.3 68 94 A L E -HI 250 83C 26 15,-2.3 15,-3.1 -2,-0.4 2,-0.3 -0.961 10.9-171.3-136.5 158.5 -1.2 -26.5 43.7 69 95 A S E -H 249 0C 0 180,-1.7 180,-2.6 -2,-0.3 13,-0.1 -0.997 30.1-159.8-148.5 152.6 2.4 -27.3 44.0 70 96 A N S S+ 0 0 95 11,-0.5 -1,-0.1 -2,-0.3 178,-0.1 0.512 79.2 87.9 -95.7 -18.7 5.1 -29.4 42.5 71 97 A G S S- 0 0 5 10,-0.4 2,-0.4 -3,-0.1 9,-0.2 0.118 78.3-117.9 -68.3-171.9 7.1 -29.0 45.7 72 98 A K E -L 79 0D 123 7,-0.5 7,-2.2 5,-0.1 2,-0.9 -0.968 21.5-118.5-128.2 139.9 7.0 -31.2 48.8 73 99 A I E +L 78 0D 63 -2,-0.4 2,-0.3 5,-0.2 5,-0.2 -0.779 50.8 159.1 -77.4 114.1 6.0 -30.0 52.2 74 100 A Q E > -L 77 0D 79 3,-2.5 3,-3.7 -2,-0.9 -2,-0.0 -0.970 57.1 -22.7-131.6 153.3 9.1 -30.5 54.3 75 101 A N T 3 S- 0 0 155 -2,-0.3 3,-0.1 1,-0.3 -1,-0.1 0.576 126.1 -40.5 16.0 62.2 10.2 -29.0 57.5 76 102 A G T 3 S+ 0 0 24 1,-0.1 34,-2.6 32,-0.1 35,-0.9 0.284 120.4 90.6 87.9 -8.5 8.2 -25.8 57.4 77 103 A N E < -Lm 74 111D 29 -3,-3.7 -3,-2.5 32,-0.2 2,-0.8 -0.946 69.4-136.0-128.5 136.5 8.6 -25.0 53.8 78 104 A L E -Lm 73 112D 1 33,-2.3 35,-3.3 -2,-0.4 2,-1.2 -0.855 29.3-152.2 -80.4 113.8 7.0 -25.7 50.5 79 105 A D E +L 72 0D 77 -7,-2.2 -7,-0.5 -2,-0.8 2,-0.3 -0.753 67.3 23.0 -91.1 89.2 10.1 -26.6 48.5 80 106 A G S S- 0 0 17 -2,-1.2 34,-2.0 -9,-0.2 33,-0.3 -0.937 102.7 -28.2 142.6-169.0 8.9 -25.5 45.0 81 107 A N - 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