==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-MAR-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 07-JAN-10 3LAX . COMPND 2 MOLECULE: PHENYLACETATE-COENZYME A LIGASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACTEROIDES VULGATUS; . AUTHOR K.TAN,R.WU,G.COBB,A.JOACHIMIAK,MIDWEST CENTER FOR STRUCTURAL . 106 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6890.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 75 70.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 10 9.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 15 14.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 1.9 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 . 14 13.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 11 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 24 22.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.9 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 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 1 0 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 0 PARALLEL BRIDGES PER LADDER . 0 0 1 0 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 ANTIPARALLEL BRIDGES PER LADDER . 1 0 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 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 1 324 A S > 0 0 66 0, 0.0 3,-1.6 0, 0.0 97,-0.2 0.000 360.0 360.0 360.0 176.8 -7.9 27.7 28.4 2 325 A N G > + 0 0 50 95,-1.1 3,-1.1 1,-0.3 96,-0.1 0.458 360.0 90.0 -73.6 4.1 -9.4 30.9 29.8 3 326 A A G 3 S+ 0 0 1 94,-0.4 14,-1.0 1,-0.2 -1,-0.3 0.766 78.5 61.9 -64.6 -25.5 -8.4 32.2 26.4 4 327 A D G < S+ 0 0 117 -3,-1.6 2,-0.6 12,-0.2 -1,-0.2 0.623 84.8 94.7 -73.4 -16.8 -11.9 31.1 25.3 5 328 A D S < S- 0 0 101 -3,-1.1 9,-0.0 -4,-0.1 -3,-0.0 -0.719 81.2-124.3 -86.4 119.0 -13.4 33.5 27.8 6 329 A X - 0 0 92 -2,-0.6 2,-0.3 9,-0.1 9,-0.2 -0.261 27.7-158.7 -55.7 137.7 -14.4 36.8 26.4 7 330 A I E -A 14 0A 17 7,-2.9 7,-2.8 -4,-0.1 2,-0.4 -0.811 7.9-141.3-116.1 164.0 -12.8 39.8 28.1 8 331 A I E +A 13 0A 85 -2,-0.3 2,-0.4 5,-0.2 5,-0.2 -0.991 19.6 176.7-128.0 124.6 -13.9 43.4 28.2 9 332 A L E > S-A 12 0A 8 3,-2.4 3,-2.5 -2,-0.4 37,-0.0 -0.985 71.6 -20.9-133.7 122.8 -11.4 46.3 28.1 10 333 A K T 3 S- 0 0 111 -2,-0.4 -1,-0.1 1,-0.3 3,-0.1 0.884 129.0 -49.5 43.5 47.4 -12.3 49.9 27.9 11 334 A G T 3 S+ 0 0 67 1,-0.2 2,-0.6 -3,-0.0 -1,-0.3 0.302 114.8 119.3 82.8 -8.2 -15.8 49.0 26.6 12 335 A V E < -A 9 0A 42 -3,-2.5 -3,-2.4 2,-0.0 2,-0.4 -0.811 58.6-139.7-101.9 121.3 -14.3 46.7 23.9 13 336 A N E -A 8 0A 80 -2,-0.6 2,-0.4 -5,-0.2 -5,-0.2 -0.634 26.8-176.6 -76.5 130.1 -15.2 43.0 23.9 14 337 A I E -A 7 0A 0 -7,-2.8 -7,-2.9 -2,-0.4 64,-0.1 -0.994 22.9-147.5-133.2 132.9 -12.1 40.9 23.0 15 338 A F >> - 0 0 99 -2,-0.4 3,-2.1 -9,-0.2 4,-0.6 -0.889 11.5-150.4 -98.8 113.8 -11.7 37.2 22.4 16 339 A P H >> S+ 0 0 0 0, 0.0 4,-2.1 0, 0.0 3,-0.8 0.765 93.3 71.0 -56.5 -25.3 -8.3 36.1 23.6 17 340 A I H 3> S+ 0 0 66 -14,-1.0 4,-2.6 1,-0.2 5,-0.2 0.836 90.8 62.1 -60.3 -30.2 -8.3 33.3 21.0 18 341 A Q H <> S+ 0 0 39 -3,-2.1 4,-1.4 2,-0.2 -1,-0.2 0.852 105.4 45.7 -55.2 -43.4 -7.9 36.1 18.4 19 342 A I H < S+ 0 0 24 -4,-1.4 3,-1.0 1,-0.2 4,-0.3 0.935 112.6 49.5 -64.0 -46.5 -2.2 35.9 15.3 23 346 A L H >< S+ 0 0 5 -4,-2.5 3,-1.5 1,-0.2 6,-0.2 0.856 101.8 63.6 -60.7 -37.8 0.8 35.0 17.6 24 347 A L H 3< S+ 0 0 99 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.744 91.7 64.4 -62.5 -24.2 0.9 31.4 16.4 25 348 A Q T << S+ 0 0 166 -3,-1.0 2,-0.6 -4,-0.7 -1,-0.3 0.665 81.0 94.6 -76.0 -15.6 1.8 32.4 12.8 26 349 A F X - 0 0 27 -3,-1.5 3,-1.7 -4,-0.3 -1,-0.0 -0.685 58.7-161.1 -84.4 116.9 5.1 33.9 13.8 27 350 A K T 3 S+ 0 0 169 -2,-0.6 28,-0.2 1,-0.3 -1,-0.2 0.793 91.8 63.6 -63.1 -25.5 8.0 31.5 13.3 28 351 A E T 3 S+ 0 0 68 24,-0.1 25,-2.9 27,-0.1 2,-0.3 0.574 97.6 71.3 -74.4 -11.8 10.0 33.8 15.7 29 352 A L E < S-B 52 0B 14 -3,-1.7 23,-0.3 23,-0.3 2,-0.1 -0.785 72.2-133.7-110.2 151.3 7.6 33.1 18.6 30 353 A G E - 0 0 21 21,-3.1 23,-0.1 -2,-0.3 -4,-0.1 -0.334 34.9-106.8 -82.1 179.3 6.9 30.1 20.8 31 354 A S E S+ 0 0 67 -2,-0.1 2,-0.4 21,-0.1 -7,-0.1 0.577 90.3 94.9 -87.2 -9.9 3.3 29.1 21.5 32 355 A D E + 0 0 35 20,-0.1 19,-2.4 19,-0.1 2,-0.3 -0.724 46.0 153.5 -92.5 131.1 3.2 30.4 25.1 33 356 A Y E -B 50 0B 6 -2,-0.4 2,-0.4 17,-0.2 17,-0.2 -0.927 27.1-150.4-145.4 162.6 1.9 33.8 25.8 34 357 A L E -B 49 0B 15 15,-2.6 15,-2.7 -2,-0.3 2,-0.6 -0.968 4.5-154.7-144.2 125.2 0.2 35.7 28.7 35 358 A I E -Bc 48 100B 0 64,-2.9 66,-3.2 -2,-0.4 2,-0.5 -0.897 15.6-166.3 -99.3 119.5 -2.3 38.5 28.5 36 359 A T E -Bc 47 101B 12 11,-2.9 11,-2.7 -2,-0.6 2,-0.5 -0.939 3.6-165.4-111.9 126.3 -2.2 40.7 31.6 37 360 A L E +Bc 46 102B 0 64,-2.7 66,-2.9 -2,-0.5 2,-0.3 -0.923 21.0 157.3-107.6 129.3 -4.9 43.2 32.3 38 361 A E E -B 45 0B 78 7,-2.2 7,-2.8 -2,-0.5 2,-0.7 -0.957 44.0-111.9-146.3 167.4 -4.4 45.8 34.9 39 362 A T E -B 44 0B 72 -2,-0.3 2,-0.7 5,-0.2 5,-0.3 -0.904 28.3-165.4-102.6 109.9 -5.5 49.3 36.1 40 363 A A E > -B 43 0B 25 3,-2.6 3,-1.3 -2,-0.7 2,-0.7 -0.871 62.2 -56.8 -98.2 109.6 -2.7 51.8 35.6 41 364 A E T 3 S- 0 0 183 -2,-0.7 -2,-0.0 1,-0.3 3,-0.0 -0.447 126.7 -9.1 57.6-103.1 -3.5 54.9 37.6 42 365 A S T 3 S+ 0 0 103 -2,-0.7 -1,-0.3 2,-0.0 2,-0.1 0.876 127.3 46.2 -90.1 -44.7 -6.9 55.8 36.1 43 366 A N E < S-B 40 0B 66 -3,-1.3 -3,-2.6 1,-0.1 2,-0.3 -0.422 78.5 -99.4-109.9 175.4 -7.3 53.5 33.1 44 367 A D E -B 39 0B 37 -5,-0.3 2,-0.4 -2,-0.1 -5,-0.2 -0.699 31.4-168.1 -96.3 142.2 -7.0 49.9 32.0 45 368 A E E -B 38 0B 93 -7,-2.8 -7,-2.2 -2,-0.3 2,-0.5 -0.955 11.2-148.2-127.7 146.5 -4.0 48.5 30.1 46 369 A X E -B 37 0B 6 -2,-0.4 37,-2.7 35,-0.3 2,-0.4 -0.972 11.8-169.9-111.7 128.0 -3.4 45.2 28.3 47 370 A T E -Bd 36 83B 13 -11,-2.7 -11,-2.9 -2,-0.5 2,-0.6 -0.954 5.7-160.7-110.9 135.7 0.1 43.7 28.1 48 371 A V E -Bd 35 84B 0 35,-3.1 37,-2.7 -2,-0.4 2,-0.4 -0.939 8.6-172.0-116.2 106.7 0.7 40.7 25.8 49 372 A E E +Bd 34 85B 52 -15,-2.7 -15,-2.6 -2,-0.6 2,-0.4 -0.800 7.7 179.4 -91.7 136.7 3.9 38.8 26.8 50 373 A V E -Bd 33 86B 0 35,-2.1 37,-2.4 -2,-0.4 -17,-0.2 -0.998 26.4-118.5-141.2 137.8 5.0 36.1 24.4 51 374 A E E - d 0 87B 8 -19,-2.4 -21,-3.1 -2,-0.4 2,-0.1 -0.492 26.9-124.2 -72.1 140.1 7.9 33.8 24.4 52 375 A L E -B 29 0B 25 35,-2.6 -23,-0.3 -23,-0.3 2,-0.1 -0.480 31.4-103.7 -72.6 151.0 10.5 33.9 21.7 53 376 A S > - 0 0 14 -25,-2.9 3,-1.9 -2,-0.1 36,-0.2 -0.472 26.3-120.0 -66.4 148.2 11.3 30.8 19.8 54 377 A Q T 3 S+ 0 0 122 1,-0.3 -1,-0.1 -2,-0.1 -26,-0.1 0.705 115.5 64.1 -64.6 -15.2 14.6 29.2 20.9 55 378 A L T 3 S+ 0 0 147 -28,-0.2 2,-0.8 1,-0.0 -1,-0.3 0.605 80.8 93.7 -79.8 -13.3 15.5 29.7 17.2 56 379 A F < + 0 0 26 -3,-1.9 -4,-0.1 -28,-0.2 -1,-0.0 -0.727 32.4 138.3 -88.2 110.8 15.3 33.5 17.5 57 380 A T + 0 0 121 -2,-0.8 -1,-0.1 2,-0.0 -3,-0.0 0.018 31.5 134.8-134.1 27.8 18.7 35.0 18.3 58 381 A D - 0 0 102 1,-0.1 5,-0.1 2,-0.1 -2,-0.0 -0.232 59.2 -80.4 -79.8 168.8 18.6 38.1 16.0 59 382 A D > - 0 0 100 1,-0.1 4,-2.2 3,-0.1 3,-0.5 -0.045 41.3-101.7 -69.2 168.3 19.6 41.6 16.9 60 383 A Y H > S+ 0 0 164 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.799 119.9 61.9 -63.5 -28.6 17.6 44.2 18.8 61 384 A G H > S+ 0 0 30 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.939 108.7 42.6 -59.9 -45.7 16.7 46.0 15.5 62 385 A R H > S+ 0 0 138 -3,-0.5 4,-2.6 2,-0.2 -2,-0.2 0.891 111.9 54.0 -66.7 -39.9 14.9 42.8 14.4 63 386 A L H X S+ 0 0 37 -4,-2.2 4,-2.6 1,-0.2 -2,-0.2 0.930 110.0 48.3 -61.5 -42.8 13.4 42.3 17.8 64 387 A Q H X S+ 0 0 106 -4,-2.8 4,-2.5 2,-0.2 -1,-0.2 0.910 111.1 49.5 -62.1 -44.8 11.9 45.8 17.7 65 388 A A H X S+ 0 0 40 -4,-2.1 4,-2.5 2,-0.2 -2,-0.2 0.910 111.6 49.6 -62.0 -42.0 10.6 45.2 14.1 66 389 A L H X S+ 0 0 11 -4,-2.6 4,-2.5 2,-0.2 5,-0.2 0.927 110.3 50.0 -61.1 -46.4 9.0 42.0 15.3 67 390 A T H X S+ 0 0 35 -4,-2.6 4,-2.4 1,-0.2 -2,-0.2 0.920 111.6 49.5 -59.6 -44.0 7.4 43.7 18.3 68 391 A R H X S+ 0 0 164 -4,-2.5 4,-2.5 2,-0.2 -2,-0.2 0.917 110.8 48.7 -61.5 -45.9 6.0 46.4 16.0 69 392 A E H X S+ 0 0 64 -4,-2.5 4,-2.5 1,-0.2 5,-0.2 0.909 111.8 48.5 -65.8 -41.1 4.5 44.0 13.5 70 393 A I H X S+ 0 0 0 -4,-2.5 4,-2.7 2,-0.2 5,-0.2 0.935 111.8 50.2 -61.9 -45.3 2.9 41.9 16.3 71 394 A T H X S+ 0 0 32 -4,-2.4 4,-2.7 -5,-0.2 -2,-0.2 0.928 111.2 48.9 -58.9 -45.9 1.4 45.1 17.8 72 395 A R H X S+ 0 0 101 -4,-2.5 4,-2.3 1,-0.2 -1,-0.2 0.935 112.9 46.3 -59.1 -50.6 0.1 46.3 14.4 73 396 A Q H X S+ 0 0 65 -4,-2.5 4,-1.3 2,-0.2 -1,-0.2 0.899 113.2 49.3 -63.8 -40.8 -1.6 42.9 13.7 74 397 A L H X>S+ 0 0 0 -4,-2.7 4,-3.1 -5,-0.2 5,-0.5 0.934 110.2 50.3 -65.2 -45.6 -3.1 42.6 17.2 75 398 A K H X5S+ 0 0 109 -4,-2.7 4,-2.0 1,-0.2 -2,-0.2 0.928 108.0 54.2 -57.1 -43.5 -4.5 46.2 17.0 76 399 A D H <5S+ 0 0 123 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.827 117.8 36.4 -58.9 -32.1 -6.0 45.4 13.6 77 400 A E H <5S+ 0 0 90 -4,-1.3 -2,-0.2 -3,-0.4 -1,-0.2 0.918 126.9 29.7 -89.4 -49.6 -7.8 42.4 15.0 78 401 A I H <5S- 0 0 4 -4,-3.1 -3,-0.2 2,-0.2 -2,-0.2 0.627 94.7-130.2 -94.6 -14.6 -8.9 43.3 18.6 79 402 A L S < - 0 0 88 0, 0.0 3,-2.3 0, 0.0 4,-0.2 -0.201 57.4 -83.7 -62.6 152.7 12.9 34.7 26.6 89 412 A K T 3 S+ 0 0 119 1,-0.3 -36,-0.1 -36,-0.2 -60,-0.0 -0.317 118.6 19.4 -52.5 131.3 12.0 31.1 25.9 90 413 A G T 3 S+ 0 0 47 -38,-0.1 -1,-0.3 -3,-0.1 4,-0.1 0.316 88.9 115.8 90.9 -6.9 10.8 29.6 29.1 91 414 A A < + 0 0 57 -3,-2.3 -2,-0.1 2,-0.1 -1,-0.0 0.624 59.3 74.1 -75.1 -13.2 10.0 32.9 30.9 92 415 A L S S- 0 0 13 -4,-0.2 2,-0.2 -5,-0.1 -60,-0.0 -0.781 96.3 -96.8-103.2 145.6 6.2 32.3 31.2 93 416 A P - 0 0 100 0, 0.0 5,-0.1 0, 0.0 -2,-0.1 -0.430 31.4-172.1 -61.4 121.9 4.6 29.9 33.7 94 417 A K 0 0 106 -2,-0.2 -3,-0.0 -4,-0.1 -2,-0.0 0.543 360.0 360.0 -86.4 -10.6 3.9 26.6 31.9 95 418 A S 0 0 143 2,-0.1 3,-0.4 3,-0.0 0, 0.0 -0.243 360.0 360.0 -75.4 360.0 2.0 25.4 34.9 96 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 97 422 A A 0 0 89 0, 0.0 -95,-1.1 0, 0.0 2,-1.0 0.000 360.0 360.0 360.0 77.2 -3.6 26.8 30.5 98 423 A V + 0 0 99 -3,-0.4 3,-0.1 -97,-0.2 -3,-0.0 -0.710 360.0 163.5 -78.3 102.0 -4.1 30.2 32.2 99 424 A R + 0 0 43 -2,-1.0 -64,-2.9 1,-0.2 2,-0.4 0.614 59.4 52.8 -97.8 -16.9 -3.7 32.6 29.2 100 425 A V E -c 35 0B 12 -66,-0.2 2,-0.6 -3,-0.1 -64,-0.2 -0.989 58.3-169.9-125.8 127.1 -5.2 35.7 30.8 101 426 A K E -c 36 0B 94 -66,-3.2 -64,-2.7 -2,-0.4 2,-0.8 -0.960 10.7-169.1-112.6 109.8 -4.2 37.2 34.1 102 427 A D E +c 37 0B 72 -2,-0.6 -64,-0.2 -66,-0.2 -66,-0.1 -0.866 15.6 169.3-107.7 105.9 -6.7 39.9 35.0 103 428 A L + 0 0 99 -66,-2.9 -64,-0.2 -2,-0.8 -65,-0.2 0.268 43.2 110.4-100.3 8.3 -5.5 42.0 38.0 104 429 A R S S- 0 0 47 -67,-0.3 2,-0.4 -66,-0.1 -2,-0.1 -0.398 78.0-103.4 -75.8 160.5 -8.2 44.6 37.7 105 430 A K - 0 0 161 1,-0.1 -1,-0.1 -2,-0.1 -2,-0.1 -0.719 17.7-137.7 -85.6 138.7 -10.9 44.8 40.3 106 431 A T 0 0 149 -2,-0.4 -1,-0.1 1,-0.1 -2,-0.0 0.780 360.0 360.0 -61.4 -27.4 -14.3 43.4 39.3 107 432 A F 0 0 226 -3,-0.0 -1,-0.1 0, 0.0 -3,-0.0 0.843 360.0 360.0 -35.4 360.0 -16.0 46.3 41.0