==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-OCT-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 08-NOV-05 2EXA . 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 . 443 2 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19566.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 316 71.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 29 6.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 73 16.5 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 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 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 . 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 . 40 9.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 48 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 103 23.3 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 1 0 0 0 0 0 1 1 2 0 2 2 0 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 26 A Y 0 0 217 0, 0.0 3,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-111.4 70.1 -26.8 47.0 2 27 A I + 0 0 27 1,-0.2 434,-0.1 430,-0.0 433,-0.1 0.614 360.0 107.6 -79.6 -16.1 72.5 -25.1 44.5 3 28 A T + 0 0 40 1,-0.1 2,-2.2 8,-0.0 -1,-0.2 0.559 39.4 112.8 -34.6 -28.6 74.5 -24.5 47.8 4 29 A Q + 0 0 119 -3,-0.4 -1,-0.1 428,-0.0 3,-0.1 -0.358 38.0 113.3 -68.3 77.6 77.3 -27.0 46.9 5 30 A L S S- 0 0 25 -2,-2.2 4,-0.0 1,-0.3 424,-0.0 -0.581 83.2 -30.4-116.6-168.3 80.4 -24.9 46.3 6 31 A P > - 0 0 37 0, 0.0 3,-1.4 0, 0.0 -1,-0.3 -0.069 55.2-133.8 -54.0 144.2 83.4 -25.1 48.6 7 32 A A T 3 S+ 0 0 109 1,-0.3 416,-0.0 -3,-0.1 -3,-0.0 0.793 101.5 64.9 -71.5 -26.3 82.6 -26.0 52.2 8 33 A G T 3 S+ 0 0 74 416,-0.2 -1,-0.3 2,-0.1 2,-0.2 0.567 87.7 98.6 -70.7 -8.2 84.8 -23.2 53.6 9 34 A A < - 0 0 25 -3,-1.4 2,-0.5 415,-0.1 413,-0.2 -0.536 63.5-142.8 -94.3 151.8 82.6 -20.6 52.0 10 35 A N E -A 421 0A 66 411,-2.3 411,-2.3 -2,-0.2 2,-0.5 -0.931 18.0-172.4-115.4 116.7 79.9 -18.4 53.5 11 36 A L E +A 420 0A 14 -2,-0.5 2,-0.4 409,-0.2 409,-0.2 -0.931 12.0 174.5-112.7 129.9 76.8 -17.6 51.4 12 37 A A E +A 419 0A 0 407,-2.7 407,-3.1 -2,-0.5 2,-0.3 -0.993 19.5 173.7-128.8 131.6 74.0 -15.2 52.3 13 38 A L E +AB 418 27A 9 14,-2.9 14,-3.2 -2,-0.4 2,-0.4 -0.994 17.7 175.5-145.5 134.9 71.4 -14.8 49.5 14 39 A M E -AB 417 26A 18 403,-2.2 403,-2.6 -2,-0.3 2,-0.4 -0.987 2.4-179.5-145.2 135.1 68.1 -13.1 49.0 15 40 A V E +AB 416 25A 1 10,-2.5 9,-2.2 -2,-0.4 10,-1.9 -0.999 12.7 168.1-135.4 129.4 66.1 -12.8 45.7 16 41 A Q E -A 415 0A 21 399,-2.7 399,-3.5 -2,-0.4 3,-0.1 -0.995 36.8-111.2-149.8 134.1 62.8 -10.9 45.6 17 42 A K E > -A 414 0A 89 5,-0.4 3,-1.9 -2,-0.4 397,-0.3 -0.332 51.8 -93.2 -59.7 141.9 60.4 -9.6 43.0 18 43 A V T 3 S+ 0 0 41 395,-2.7 -1,-0.1 1,-0.3 395,-0.1 -0.467 111.1 6.6 -60.6 124.8 60.3 -5.9 42.8 19 44 A G T 3 S+ 0 0 71 1,-0.3 -1,-0.3 -2,-0.2 2,-0.1 0.358 96.8 133.9 85.1 -3.4 57.4 -4.7 45.0 20 45 A A < - 0 0 32 -3,-1.9 -1,-0.3 1,-0.1 -4,-0.0 -0.433 55.3-140.3 -78.5 153.6 56.6 -8.1 46.5 21 46 A S S S+ 0 0 130 -2,-0.1 -1,-0.1 1,-0.1 -2,-0.0 0.708 84.9 43.7 -85.7 -20.6 56.1 -8.6 50.2 22 47 A A S S- 0 0 66 -5,-0.0 -5,-0.4 0, 0.0 -1,-0.1 -0.962 83.1-114.8-129.4 145.7 58.0 -12.0 50.3 23 48 A P - 0 0 45 0, 0.0 -7,-0.3 0, 0.0 3,-0.1 -0.402 5.4-148.7 -75.0 149.0 61.3 -13.2 48.9 24 49 A A S S+ 0 0 56 -9,-2.2 2,-0.4 1,-0.3 -8,-0.2 0.802 93.2 25.4 -81.8 -34.6 61.5 -16.0 46.3 25 50 A I E +B 15 0A 41 -10,-1.9 -10,-2.5 2,-0.0 2,-0.3 -1.000 68.7 171.6-130.3 132.2 64.9 -17.1 47.6 26 51 A D E +B 14 0A 92 -2,-0.4 2,-0.5 -12,-0.2 -12,-0.2 -0.831 5.5 161.9-145.9 100.8 65.9 -16.5 51.2 27 52 A Y E S-B 13 0A 77 -14,-3.2 -14,-2.9 -2,-0.3 -2,-0.0 -0.920 80.0 -35.4-127.6 105.8 69.1 -18.0 52.5 28 53 A H S > S+ 0 0 98 -2,-0.5 3,-1.3 -16,-0.2 315,-0.1 0.866 81.7 160.6 52.0 43.6 70.6 -16.5 55.7 29 54 A S T 3 + 0 0 5 1,-0.3 314,-3.0 -16,-0.2 315,-0.3 0.696 66.9 55.5 -72.5 -18.4 69.4 -13.1 54.4 30 55 A Q T 3 S+ 0 0 148 312,-0.2 2,-0.4 311,-0.1 -1,-0.3 0.523 82.0 107.9 -88.0 -11.1 69.6 -11.6 57.9 31 56 A Q S < S- 0 0 74 -3,-1.3 2,-0.2 1,-0.1 312,-0.1 -0.596 71.8-126.4 -75.3 126.9 73.2 -12.5 58.4 32 57 A M + 0 0 72 -2,-0.4 2,-0.3 309,-0.2 309,-0.3 -0.473 35.0 175.0 -78.8 138.9 75.6 -9.5 58.1 33 58 A A B -F 340 0B 14 307,-2.4 307,-2.6 -2,-0.2 387,-0.0 -0.899 41.4 -87.8-140.1 164.7 78.5 -9.7 55.7 34 59 A L - 0 0 49 -2,-0.3 305,-0.2 305,-0.2 302,-0.1 -0.680 36.1-163.5 -72.6 119.4 81.3 -7.6 54.2 35 60 A P > - 0 0 0 0, 0.0 3,-1.8 0, 0.0 -1,-0.1 0.736 13.6-175.5 -79.7 -20.7 79.7 -5.8 51.2 36 61 A A G > S- 0 0 3 299,-0.3 3,-2.2 1,-0.2 4,-0.1 -0.308 71.2 -8.8 48.8-140.3 83.0 -4.8 49.5 37 62 A S G > S+ 0 0 20 1,-0.3 3,-1.8 2,-0.2 -1,-0.2 0.576 119.9 81.3 -68.6 -6.6 82.2 -2.6 46.4 38 63 A T G X> S+ 0 0 0 -3,-1.8 3,-1.6 1,-0.3 4,-0.7 0.720 74.9 80.0 -67.2 -11.7 78.4 -3.3 46.6 39 64 A Q H X> S+ 0 0 1 -3,-2.2 4,-1.8 1,-0.3 3,-0.5 0.831 77.2 71.0 -57.3 -30.6 78.7 -0.5 49.2 40 65 A K H <> S+ 0 0 0 -3,-1.8 4,-2.9 292,-0.4 -1,-0.3 0.754 86.2 64.6 -62.1 -22.6 78.8 1.9 46.2 41 66 A V H <> S+ 0 0 2 -3,-1.6 4,-2.2 -4,-0.2 -1,-0.2 0.947 105.9 43.1 -64.4 -47.2 75.1 1.1 45.6 42 67 A I H S+ 0 0 0 -4,-2.3 4,-2.8 -5,-0.3 5,-1.1 0.913 108.9 47.7 -66.0 -46.3 74.4 10.9 46.9 48 73 A L H <5S+ 0 0 13 -4,-2.4 4,-0.4 3,-0.2 -1,-0.2 0.886 115.5 45.8 -65.2 -37.6 71.5 11.3 44.5 49 74 A I H <5S+ 0 0 46 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.947 124.0 31.5 -69.0 -45.9 69.1 12.0 47.3 50 75 A Q H <5S+ 0 0 49 -4,-2.8 -2,-0.2 -5,-0.2 -3,-0.2 0.928 135.4 22.2 -79.1 -47.0 71.3 14.5 49.2 51 76 A L T <5S- 0 0 28 -4,-2.8 -3,-0.2 -5,-0.3 3,-0.2 0.738 98.7-135.1 -96.8 -26.9 73.3 16.2 46.4 52 77 A G > < - 0 0 18 -5,-1.1 3,-1.5 -4,-0.4 218,-0.2 0.163 31.3 -78.6 82.7 158.0 71.1 15.6 43.4 53 78 A P T 3 S+ 0 0 60 0, 0.0 218,-2.5 0, 0.0 219,-0.3 0.678 127.2 54.1 -64.5 -20.9 72.1 14.5 39.9 54 79 A D T 3 S+ 0 0 131 215,-0.2 -2,-0.1 216,-0.2 -6,-0.0 0.349 75.3 126.4-101.0 6.0 73.3 18.0 38.9 55 80 A F < - 0 0 52 -3,-1.5 215,-2.1 214,-0.1 2,-0.4 -0.336 40.2-165.7 -57.1 139.7 75.8 18.5 41.8 56 81 A R - 0 0 103 213,-0.2 2,-0.2 214,-0.1 212,-0.1 -0.995 20.7-122.7-129.3 142.3 79.3 19.4 40.7 57 82 A F - 0 0 1 211,-0.4 210,-2.3 -2,-0.4 2,-0.4 -0.552 35.4-152.2 -71.3 150.2 82.5 19.4 42.7 58 83 A T E -G 266 0C 55 23,-0.3 2,-0.4 208,-0.2 208,-0.2 -0.985 20.8-175.4-135.8 138.2 84.1 22.8 42.6 59 84 A T E -G 265 0C 3 206,-2.4 206,-2.1 -2,-0.4 2,-0.3 -0.987 18.0-177.6-125.5 138.8 87.7 24.2 42.9 60 85 A T E -GH 264 79C 12 19,-2.0 19,-2.2 -2,-0.4 2,-0.5 -0.948 29.5-141.7-135.1 153.8 88.4 28.0 42.9 61 86 A L E -GH 263 78C 5 202,-2.4 201,-2.5 -2,-0.3 202,-1.6 -0.981 34.7-178.2-104.8 131.0 91.2 30.5 43.0 62 87 A E E -GH 261 77C 4 15,-2.7 15,-3.0 -2,-0.5 2,-0.5 -0.923 18.6-142.7-127.9 149.5 90.1 33.4 45.3 63 88 A T E -GH 260 76C 11 197,-1.9 197,-2.2 -2,-0.3 2,-0.6 -0.959 5.9-166.1-116.4 136.4 91.8 36.6 46.3 64 89 A K E + H 0 75C 65 11,-2.2 11,-1.4 -2,-0.5 2,-0.2 -0.953 63.5 28.4-115.5 103.9 91.6 38.1 49.7 65 90 A G E S- H 0 74C 43 -2,-0.6 2,-0.2 9,-0.2 9,-0.2 -0.695 92.5 -56.8 136.6 174.7 92.8 41.7 49.4 66 91 A N E - H 0 73C 116 7,-0.8 7,-3.5 -2,-0.2 2,-0.7 -0.628 38.9-135.5 -88.5 147.5 93.1 44.7 46.9 67 92 A V E - H 0 72C 71 -2,-0.2 2,-0.5 5,-0.2 5,-0.3 -0.903 25.8-179.9-103.4 111.2 94.9 44.4 43.6 68 93 A E E > - H 0 71C 102 3,-3.1 3,-1.4 -2,-0.7 -2,-0.0 -0.942 69.2 -22.7-118.8 116.2 97.2 47.5 43.0 69 94 A N T 3 S- 0 0 170 -2,-0.5 -1,-0.2 1,-0.3 3,-0.1 0.901 129.4 -47.1 50.9 47.3 99.2 47.7 39.7 70 95 A G T 3 S+ 0 0 11 1,-0.2 34,-3.2 -3,-0.1 35,-1.8 0.481 116.2 117.7 77.7 3.8 99.0 44.0 39.2 71 96 A V E < -Hi 68 105C 23 -3,-1.4 -3,-3.1 33,-0.2 2,-0.7 -0.917 58.6-144.7-107.3 119.8 100.0 43.3 42.9 72 97 A L E -Hi 67 106C 0 33,-3.1 35,-3.3 -2,-0.6 2,-1.4 -0.768 8.7-154.0 -77.0 117.4 97.6 41.5 45.1 73 98 A K E S+Hi 66 107C 81 -7,-3.5 -7,-0.8 -2,-0.7 2,-0.3 -0.719 72.9 25.0 -92.7 84.9 98.0 43.0 48.6 74 99 A G E S-H 65 0C 18 -2,-1.4 2,-0.3 33,-0.9 -9,-0.2 -0.984 102.1 -36.2 152.5-161.7 96.9 39.9 50.4 75 100 A D E -H 64 0C 45 -11,-1.4 -11,-2.2 -2,-0.3 2,-0.5 -0.741 34.4-138.9-105.0 145.0 96.6 36.2 50.0 76 101 A L E -Hj 63 110C 0 33,-2.2 35,-3.3 -2,-0.3 2,-0.5 -0.871 25.9-159.0 -91.1 132.3 95.9 33.9 47.0 77 102 A V E -Hj 62 111C 0 -15,-3.0 -15,-2.7 -2,-0.5 2,-0.7 -0.962 12.8-163.2-116.3 125.2 93.6 31.1 48.2 78 103 A A E -Hj 61 112C 2 33,-3.3 35,-2.9 -2,-0.5 2,-0.8 -0.938 15.3-161.6-103.9 107.8 93.2 27.9 46.3 79 104 A R E -Hj 60 113C 45 -19,-2.2 -19,-2.0 -2,-0.7 2,-0.2 -0.793 4.6-158.4 -96.8 108.1 90.1 26.4 47.7 80 105 A F - 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