==== 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 08-NOV-05 2EX6 . COMPND 2 MOLECULE: PENICILLIN-BINDING PROTEIN 4; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR H.KISHIDA,S.UNZAI,D.I.ROPER,A.LLOYD,S.-Y.PARK,J.R.H.TAME . 450 1 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20583.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 327 72.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 29 6.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 73 16.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 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 . 1 0.2 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 . 42 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 50 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 107 23.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 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 1 0 1 0 0 0 0 1 1 2 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 1 1 2 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 . 4 0 1 1 1 3 0 2 1 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 1 1 0 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 28 A T 0 0 138 0, 0.0 2,-1.5 0, 0.0 8,-0.1 0.000 360.0 360.0 360.0 -39.2 75.1 -24.7 47.7 2 29 A Q + 0 0 188 436,-0.0 3,-0.1 3,-0.0 436,-0.0 -0.390 360.0 142.2 -66.9 86.7 78.1 -26.8 46.8 3 30 A L - 0 0 26 -2,-1.5 3,-0.1 1,-0.3 6,-0.0 -0.496 60.5 -60.5-103.0-176.6 81.0 -24.2 46.7 4 31 A P S > S- 0 0 40 0, 0.0 3,-1.0 0, 0.0 2,-0.3 -0.036 73.6 -69.1 -59.3 171.4 84.5 -25.0 47.9 5 32 A A T 3 S+ 0 0 102 1,-0.2 417,-0.2 -3,-0.1 -3,-0.0 -0.482 113.6 8.5 -67.8 121.9 85.3 -25.9 51.5 6 33 A G T 3 S+ 0 0 75 -2,-0.3 -1,-0.2 1,-0.3 415,-0.1 0.334 84.7 140.2 98.5 -4.7 84.9 -23.1 54.0 7 34 A A < - 0 0 29 -3,-1.0 2,-0.5 415,-0.1 -1,-0.3 -0.295 44.6-135.7 -73.3 157.6 83.2 -20.4 52.0 8 35 A N E -A 419 0A 57 411,-3.0 411,-2.2 2,-0.0 2,-0.4 -0.961 21.6-175.0-121.9 112.0 80.5 -18.3 53.5 9 36 A L E +A 418 0A 15 -2,-0.5 2,-0.4 409,-0.2 409,-0.2 -0.939 12.3 173.6-111.8 126.9 77.3 -17.5 51.4 10 37 A A E +A 417 0A 1 407,-2.6 407,-3.1 -2,-0.4 2,-0.4 -0.997 20.5 172.6-124.4 130.2 74.4 -15.2 52.3 11 38 A L E +AB 416 25A 7 14,-3.1 14,-3.0 -2,-0.4 2,-0.3 -0.998 17.4 177.4-145.6 136.7 71.9 -14.9 49.4 12 39 A M E -AB 415 24A 19 403,-2.2 403,-2.2 -2,-0.4 2,-0.4 -0.988 2.4-177.0-143.1 136.5 68.5 -13.3 48.9 13 40 A V E +AB 414 23A 3 10,-2.5 9,-2.2 -2,-0.3 10,-1.9 -0.999 14.0 169.0-135.4 129.0 66.4 -13.1 45.7 14 41 A Q E -A 413 0A 18 399,-2.8 399,-3.0 -2,-0.4 3,-0.1 -0.989 36.4-110.6-150.0 127.4 63.1 -11.3 45.6 15 42 A K E > -A 412 0A 105 5,-0.4 3,-1.8 -2,-0.4 397,-0.3 -0.268 51.1 -94.3 -52.7 140.3 60.6 -10.1 43.0 16 43 A V T 3 S+ 0 0 43 395,-2.8 -1,-0.1 1,-0.3 395,-0.1 -0.463 110.9 8.4 -58.6 123.7 60.5 -6.3 42.7 17 44 A G T 3 S+ 0 0 69 1,-0.3 -1,-0.3 -2,-0.2 2,-0.1 0.365 100.7 127.3 88.0 -3.8 57.7 -4.9 44.9 18 45 A A < - 0 0 33 -3,-1.8 -1,-0.3 1,-0.1 330,-0.0 -0.461 54.9-147.9 -83.5 156.6 57.0 -8.3 46.5 19 46 A S S S+ 0 0 126 -2,-0.1 -1,-0.1 -3,-0.1 -2,-0.0 0.620 81.1 56.9 -99.4 -14.0 57.0 -8.9 50.3 20 47 A A S S- 0 0 70 -5,-0.0 -5,-0.4 0, 0.0 2,-0.1 -0.951 80.7-125.0-119.6 136.3 58.4 -12.4 50.2 21 48 A P - 0 0 44 0, 0.0 -7,-0.3 0, 0.0 3,-0.1 -0.446 1.0-149.9 -75.8 149.6 61.7 -13.7 48.7 22 49 A A S S+ 0 0 61 -9,-2.2 2,-0.4 1,-0.3 -8,-0.2 0.857 93.0 29.4 -78.7 -42.7 62.0 -16.5 46.2 23 50 A I E +B 13 0A 48 -10,-1.9 -10,-2.5 2,-0.0 2,-0.3 -0.969 67.1 170.9-120.5 133.6 65.4 -17.4 47.5 24 51 A D E +B 12 0A 98 -2,-0.4 2,-0.5 -12,-0.2 -12,-0.2 -0.782 6.8 159.4-145.4 97.3 66.4 -16.9 51.1 25 52 A Y E S-B 11 0A 98 -14,-3.0 -14,-3.1 -2,-0.3 -2,-0.0 -0.929 82.2 -34.5-125.6 104.5 69.7 -18.3 52.3 26 53 A H S > S+ 0 0 101 -2,-0.5 3,-1.5 -16,-0.2 -14,-0.1 0.835 83.1 158.6 53.1 38.8 71.1 -16.7 55.5 27 54 A S T 3 + 0 0 5 1,-0.3 314,-2.7 -16,-0.2 315,-0.3 0.682 67.2 54.8 -68.1 -18.4 69.7 -13.4 54.3 28 55 A Q T 3 S+ 0 0 151 312,-0.2 2,-0.3 311,-0.1 -1,-0.3 0.572 83.1 105.5 -87.7 -10.7 69.7 -11.9 57.8 29 56 A Q S < S- 0 0 86 -3,-1.5 2,-0.1 1,-0.1 312,-0.1 -0.570 72.1-126.2 -80.8 129.4 73.4 -12.7 58.4 30 57 A M + 0 0 41 -2,-0.3 2,-0.3 309,-0.2 309,-0.3 -0.465 36.9 171.9 -78.3 145.1 75.7 -9.6 58.2 31 58 A A B -F 338 0B 9 307,-1.9 307,-2.4 -2,-0.1 387,-0.0 -0.924 42.6 -81.2-144.9 169.4 78.6 -9.7 55.8 32 59 A L - 0 0 31 -2,-0.3 305,-0.2 305,-0.2 386,-0.1 -0.664 37.1-166.9 -72.8 118.2 81.4 -7.7 54.3 33 60 A P > - 0 0 0 0, 0.0 3,-1.8 0, 0.0 -1,-0.1 0.737 13.1-177.0 -81.3 -22.9 79.8 -5.8 51.3 34 61 A A G > S- 0 0 4 297,-0.3 3,-2.1 299,-0.3 4,-0.1 -0.288 70.6 -9.6 52.8-142.5 83.1 -4.7 49.6 35 62 A S G > S+ 0 0 16 1,-0.3 3,-1.8 2,-0.2 -1,-0.3 0.574 119.7 82.3 -67.3 -6.9 82.3 -2.5 46.6 36 63 A T G X> S+ 0 0 0 -3,-1.8 3,-1.8 1,-0.3 4,-0.6 0.736 74.4 78.7 -65.7 -15.3 78.6 -3.2 46.7 37 64 A Q H <> S+ 0 0 0 -3,-2.1 4,-1.9 1,-0.3 3,-0.5 0.794 76.6 74.1 -56.6 -27.7 78.6 -0.5 49.4 38 65 A K H <> S+ 0 0 0 -3,-1.8 4,-2.7 292,-0.4 -1,-0.3 0.753 84.1 64.8 -62.1 -24.6 78.7 1.9 46.4 39 66 A V H <> S+ 0 0 1 -3,-1.8 4,-2.1 -4,-0.2 -1,-0.2 0.946 106.4 42.2 -61.8 -47.3 75.0 1.1 45.7 40 67 A I H X S+ 0 0 0 -4,-0.6 4,-2.9 -3,-0.5 5,-0.2 0.912 113.2 52.7 -63.9 -43.1 74.1 2.7 49.0 41 68 A T H X S+ 0 0 0 -4,-1.9 4,-2.6 288,-0.3 -2,-0.2 0.935 110.0 48.8 -57.7 -44.5 76.6 5.7 48.4 42 69 A A H X S+ 0 0 0 -4,-2.7 4,-2.4 2,-0.2 5,-0.2 0.902 112.6 47.2 -66.0 -43.8 75.0 6.4 45.0 43 70 A L H X S+ 0 0 0 -4,-2.1 4,-2.2 1,-0.2 -1,-0.2 0.959 115.1 45.2 -64.4 -48.1 71.5 6.4 46.4 44 71 A A H X S+ 0 0 0 -4,-2.9 4,-2.6 1,-0.2 5,-0.3 0.878 112.6 52.4 -62.5 -35.9 72.3 8.6 49.4 45 72 A A H X>S+ 0 0 0 -4,-2.6 4,-2.4 -5,-0.2 5,-1.3 0.889 109.4 48.3 -66.3 -40.8 74.3 10.9 47.1 46 73 A L H <5S+ 0 0 13 -4,-2.4 4,-0.3 3,-0.2 -1,-0.2 0.889 115.2 45.3 -69.9 -39.0 71.4 11.4 44.6 47 74 A I H <5S+ 0 0 46 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.920 124.0 32.0 -66.8 -46.3 69.0 12.0 47.5 48 75 A Q H <5S+ 0 0 51 -4,-2.6 -2,-0.2 -5,-0.2 -3,-0.2 0.946 135.5 20.3 -79.2 -50.3 71.3 14.5 49.4 49 76 A L T <5S- 0 0 30 -4,-2.4 -3,-0.2 -5,-0.3 3,-0.2 0.722 99.1-136.4 -92.4 -30.5 73.3 16.2 46.6 50 77 A G > < - 0 0 17 -5,-1.3 3,-1.4 -4,-0.3 218,-0.2 0.143 30.7 -77.8 82.6 158.7 71.1 15.6 43.6 51 78 A P T 3 S+ 0 0 58 0, 0.0 218,-2.5 0, 0.0 219,-0.4 0.626 127.0 55.3 -67.7 -15.6 72.1 14.5 40.0 52 79 A D T 3 S+ 0 0 129 215,-0.2 -2,-0.1 -3,-0.2 -6,-0.0 0.447 75.4 123.0-101.5 -0.6 73.3 18.0 39.1 53 80 A F < - 0 0 53 -3,-1.4 215,-1.9 -4,-0.1 2,-0.4 -0.276 43.0-164.3 -53.6 141.4 75.7 18.6 42.0 54 81 A R - 0 0 102 213,-0.2 2,-0.2 214,-0.1 212,-0.1 -0.996 21.3-119.8-131.9 141.3 79.3 19.4 40.8 55 82 A F - 0 0 0 211,-0.4 210,-2.5 -2,-0.4 2,-0.4 -0.524 37.1-153.2 -68.8 146.5 82.6 19.3 42.7 56 83 A T E -G 264 0C 54 23,-0.3 2,-0.4 208,-0.2 208,-0.2 -0.971 21.1-178.4-130.9 139.9 84.2 22.8 42.8 57 84 A T E -G 263 0C 4 206,-2.4 206,-2.3 -2,-0.4 2,-0.3 -0.997 17.1-177.7-129.6 138.9 87.7 24.2 43.0 58 85 A T E -GH 262 77C 13 19,-2.1 19,-2.5 -2,-0.4 2,-0.5 -0.946 30.0-141.5-135.1 153.8 88.5 27.9 43.1 59 86 A L E -GH 261 76C 5 202,-2.2 201,-2.6 -2,-0.3 202,-1.7 -0.983 35.8-176.5-102.2 129.9 91.3 30.4 43.2 60 87 A E E -GH 259 75C 5 15,-2.9 15,-2.8 -2,-0.5 2,-0.5 -0.922 18.3-141.9-126.7 147.9 90.2 33.3 45.4 61 88 A T E -GH 258 74C 11 197,-2.2 197,-2.4 -2,-0.3 2,-0.5 -0.938 7.9-169.4-112.5 137.6 91.7 36.6 46.4 62 89 A K E + H 0 73C 65 11,-2.2 11,-1.3 -2,-0.5 2,-0.2 -0.981 64.1 32.9-118.2 111.8 91.5 38.1 49.7 63 90 A G E S- H 0 72C 42 -2,-0.5 2,-0.3 9,-0.2 9,-0.2 -0.556 93.0 -66.6 126.9 166.3 92.8 41.7 49.5 64 91 A N E - H 0 71C 120 7,-0.6 7,-2.8 -2,-0.2 2,-0.6 -0.659 39.5-130.5 -89.1 148.1 92.9 44.6 46.9 65 92 A V E - H 0 70C 69 -2,-0.3 2,-0.5 5,-0.2 5,-0.3 -0.888 27.0-177.9-100.7 115.7 94.9 44.4 43.6 66 93 A E E > - H 0 69C 111 3,-3.0 3,-1.9 -2,-0.6 -2,-0.0 -0.960 68.8 -23.4-120.2 118.1 97.1 47.5 43.0 67 94 A N T 3 S- 0 0 174 -2,-0.5 -1,-0.2 1,-0.3 3,-0.1 0.887 129.3 -47.2 46.6 47.1 99.1 47.8 39.8 68 95 A G T 3 S+ 0 0 10 1,-0.2 34,-2.9 -3,-0.1 35,-1.5 0.388 116.0 117.2 81.7 -1.9 99.1 44.0 39.4 69 96 A V E < -Hi 66 103C 25 -3,-1.9 -3,-3.0 33,-0.2 2,-0.6 -0.879 58.7-143.9-104.5 116.5 100.0 43.3 43.0 70 97 A L E -Hi 65 104C 0 33,-3.2 35,-3.7 -2,-0.6 2,-1.3 -0.705 9.1-152.8 -72.6 117.7 97.6 41.5 45.2 71 98 A K E S+Hi 64 105C 101 -7,-2.8 -7,-0.6 -2,-0.6 2,-0.3 -0.713 72.4 18.7 -92.4 83.9 97.9 43.0 48.7 72 99 A G E S-H 63 0C 20 -2,-1.3 2,-0.3 33,-0.9 -9,-0.2 -0.985 102.1 -31.7 146.4-159.1 96.9 39.9 50.6 73 100 A D E -H 62 0C 46 -11,-1.3 -11,-2.2 -2,-0.3 2,-0.5 -0.721 33.6-140.5-107.5 146.9 96.6 36.2 50.1 74 101 A L E -Hj 61 108C 0 33,-2.1 35,-3.1 -2,-0.3 2,-0.5 -0.908 24.9-159.2 -94.6 130.2 95.8 33.9 47.2 75 102 A V E -Hj 60 109C 0 -15,-2.8 -15,-2.9 -2,-0.5 2,-0.8 -0.959 11.2-161.4-115.0 123.7 93.5 31.1 48.4 76 103 A A E -Hj 59 110C 2 33,-3.3 35,-2.9 -2,-0.5 2,-0.8 -0.914 16.5-160.5-101.8 107.1 93.3 27.8 46.4 77 104 A R E -Hj 58 111C 46 -19,-2.5 -19,-2.1 -2,-0.8 35,-0.2 -0.795 4.0-159.5 -99.1 108.6 90.1 26.3 47.8 78 105 A F - 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