==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=31-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/HYDROLASE 02-NOV-05 2C5W . COMPND 2 MOLECULE: PENICILLIN-BINDING PROTEIN 1A; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS PNEUMONIAE; . AUTHOR C.CONTRERAS-MARTEL,V.JOB,A.-M.DI GUILMI,T.VERNET,O.DIDEBERG, . 401 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16966.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 250 62.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 8 2.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 66 16.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.7 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 . 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 . 25 6.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 39 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 93 23.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 2.0 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 1 3 0 0 1 0 1 2 0 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 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 PARALLEL BRIDGES PER LADDER . 2 1 3 3 1 2 0 1 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 . 3 1 0 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 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 51 A T 0 0 115 0, 0.0 2,-0.4 0, 0.0 45,-0.1 0.000 360.0 360.0 360.0 127.0 49.7 60.8 18.2 2 52 A S - 0 0 64 43,-0.1 2,-0.5 2,-0.0 46,-0.2 -0.993 360.0-175.4-138.2 129.3 46.1 59.8 18.9 3 53 A S - 0 0 0 -2,-0.4 13,-2.1 44,-0.2 2,-0.3 -0.977 14.2-150.2-126.5 119.1 43.8 57.4 17.0 4 54 A K E -Ab 15 49A 79 44,-0.7 46,-2.7 -2,-0.5 2,-0.4 -0.653 11.9-158.4 -88.3 143.0 40.2 57.0 18.1 5 55 A I E -Ab 14 50A 0 9,-3.0 8,-3.3 -2,-0.3 9,-1.6 -0.987 6.8-168.5-128.9 130.0 38.5 53.6 17.4 6 56 A Y E -Ab 12 51A 33 44,-3.5 46,-2.9 -2,-0.4 48,-0.2 -0.750 14.9-128.0-115.0 161.2 34.8 52.8 17.1 7 57 A D > - 0 0 0 4,-1.8 3,-0.9 -2,-0.3 48,-0.2 0.058 47.3 -79.6 -88.5-159.4 32.7 49.7 17.1 8 58 A N T 3 S+ 0 0 55 46,-2.0 47,-0.1 1,-0.2 45,-0.1 0.596 131.3 57.3 -83.0 -10.8 30.0 48.7 14.6 9 59 A K T 3 S- 0 0 124 45,-0.3 -1,-0.2 2,-0.2 3,-0.1 0.178 118.2-115.9 -98.9 13.0 27.5 51.0 16.2 10 60 A N S < S+ 0 0 91 -3,-0.9 2,-0.4 42,-0.3 -2,-0.1 0.850 70.9 136.3 54.0 41.9 30.0 53.8 15.5 11 61 A Q - 0 0 93 1,-0.0 -4,-1.8 0, 0.0 -1,-0.2 -0.971 62.7 -96.2-121.0 133.8 30.5 54.5 19.2 12 62 A L E +A 6 0A 85 -2,-0.4 -6,-0.3 -6,-0.2 3,-0.1 -0.090 45.8 161.5 -47.7 135.8 34.0 55.1 20.7 13 63 A I E + 0 0 16 -8,-3.3 2,-0.3 1,-0.4 -7,-0.2 0.452 62.6 11.8-132.9 -13.0 35.6 52.0 22.2 14 64 A A E -A 5 0A 5 -9,-1.6 -9,-3.0 6,-0.1 -1,-0.4 -0.987 46.3-160.8-165.8 156.6 39.3 53.0 22.3 15 65 A D E A 4 0A 56 4,-1.2 -11,-0.2 -2,-0.3 -13,-0.0 -0.970 360.0 360.0-143.4 123.4 41.9 55.9 22.0 16 66 A L 0 0 35 -13,-2.1 -12,-0.1 -2,-0.3 -1,-0.1 0.661 360.0 360.0-136.8 360.0 45.6 55.2 21.4 17 !* 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 18 266 B S 0 0 183 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 149.8 42.3 53.9 31.2 19 267 B N - 0 0 101 1,-0.2 -4,-1.2 -5,-0.0 0, 0.0 0.416 360.0 -15.0-142.1 -53.7 43.1 53.4 27.5 20 268 B Y S S- 0 0 44 -6,-0.2 -1,-0.2 -4,-0.0 -6,-0.1 -0.960 76.5 -94.3-159.1 142.7 40.9 50.5 26.2 21 269 B P > - 0 0 49 0, 0.0 3,-1.0 0, 0.0 4,-0.2 -0.165 32.3-121.5 -58.2 156.8 38.9 47.8 27.9 22 270 B A G > S+ 0 0 66 1,-0.2 3,-2.2 2,-0.2 4,-0.3 0.910 106.8 64.5 -67.0 -42.1 40.6 44.4 28.4 23 271 B Y G 3 S+ 0 0 38 1,-0.3 4,-0.2 2,-0.1 -1,-0.2 0.468 101.0 51.9 -63.6 -1.0 38.0 42.5 26.4 24 272 B M G <> S+ 0 0 1 -3,-1.0 4,-3.5 2,-0.1 5,-0.3 0.404 77.5 100.7-113.4 -1.7 39.0 44.3 23.2 25 273 B D H <> S+ 0 0 32 -3,-2.2 4,-1.5 1,-0.2 -2,-0.1 0.945 88.4 40.3 -46.2 -60.6 42.7 43.6 23.5 26 274 B N H > S+ 0 0 16 -4,-0.3 4,-1.6 2,-0.2 -1,-0.2 0.917 118.0 46.7 -56.7 -49.9 42.6 40.8 21.0 27 275 B Y H >> S+ 0 0 0 69,-0.4 4,-1.9 -4,-0.2 3,-0.5 0.961 112.4 49.7 -59.1 -52.2 40.2 42.5 18.6 28 276 B L H 3X S+ 0 0 1 -4,-3.5 4,-2.1 1,-0.2 -1,-0.2 0.745 103.7 62.2 -57.8 -27.5 42.1 45.7 18.7 29 277 B K H 3X S+ 0 0 43 -4,-1.5 4,-1.6 -5,-0.3 -1,-0.2 0.941 107.2 42.2 -65.9 -45.8 45.3 43.8 18.0 30 278 B E H S+ 0 0 0 -4,-2.8 4,-2.2 -5,-0.3 5,-1.2 0.922 113.1 50.0 -64.9 -41.3 44.8 48.7 8.9 36 284 B E H X5S+ 0 0 79 -4,-1.9 4,-0.7 -5,-0.3 -2,-0.2 0.948 112.3 44.7 -59.7 -53.6 48.6 48.2 8.7 37 285 B E H <5S+ 0 0 117 -4,-3.1 -1,-0.2 2,-0.1 -2,-0.2 0.907 122.8 38.1 -58.7 -45.2 48.4 45.5 5.9 38 286 B E H <5S+ 0 0 88 -4,-2.5 -2,-0.2 -5,-0.2 -3,-0.2 0.992 132.2 18.4 -71.5 -68.2 45.8 47.5 4.0 39 287 B T H <5S- 0 0 34 -4,-2.2 -3,-0.2 -5,-0.2 -2,-0.1 0.865 94.2-126.9 -76.2 -39.0 46.7 51.2 4.3 40 288 B G S <> - 0 0 47 -2,-0.4 3,-2.6 1,-0.1 4,-0.8 -0.810 12.7-154.6 -94.5 101.7 50.5 51.9 12.0 43 291 B L T 34 S+ 0 0 0 -2,-0.9 5,-0.2 -11,-0.3 -27,-0.1 0.435 87.2 72.4 -57.4 1.7 47.7 53.7 13.8 44 292 B L T 34 S+ 0 0 69 1,-0.1 -1,-0.3 3,-0.1 3,-0.1 0.682 114.3 23.3 -88.9 -18.8 49.7 53.6 17.1 45 293 B T T <4 S+ 0 0 89 -3,-2.6 2,-0.4 1,-0.2 -2,-0.2 0.270 121.9 64.6-124.3 2.1 52.1 56.3 15.7 46 294 B T S < S- 0 0 50 -4,-0.8 -1,-0.2 -45,-0.1 2,-0.1 -0.970 84.5-118.1-136.2 121.0 49.7 57.8 13.2 47 295 B G + 0 0 21 -2,-0.4 213,-1.1 -3,-0.1 2,-0.3 -0.322 49.8 143.4 -60.3 124.9 46.5 59.6 13.9 48 296 B M E - C 0 259A 4 -5,-0.2 -44,-0.7 -46,-0.2 2,-0.6 -0.988 46.4-129.3-158.8 155.5 43.4 58.0 12.5 49 297 B D E -bC 4 258A 49 209,-2.1 209,-3.0 -2,-0.3 2,-0.5 -0.956 31.0-165.2-110.2 120.7 39.7 57.4 13.2 50 298 B V E -bC 5 257A 0 -46,-2.7 -44,-3.5 -2,-0.6 2,-0.7 -0.937 12.8-161.0-117.5 126.7 38.9 53.7 12.8 51 299 B Y E -bC 6 256A 49 205,-3.3 204,-2.2 -2,-0.5 205,-1.1 -0.903 22.4-167.7-105.0 114.8 35.4 52.2 12.5 52 300 B T E - C 0 254A 0 -46,-2.9 -42,-0.3 -2,-0.7 202,-0.3 -0.419 30.9-124.8-100.1 173.9 35.4 48.5 13.2 53 301 B N + 0 0 2 200,-2.0 201,-0.1 40,-0.2 -45,-0.1 0.417 64.6 126.8 -95.6 -2.9 33.0 45.6 12.8 54 302 B V - 0 0 0 199,-0.4 -46,-2.0 -48,-0.2 2,-1.2 -0.362 56.8-140.0 -64.1 133.4 33.1 44.4 16.4 55 303 B D >> - 0 0 27 39,-2.9 4,-2.2 1,-0.2 3,-1.5 -0.747 14.4-158.4 -94.1 86.3 29.7 44.1 18.1 56 304 B Q H 3> S+ 0 0 31 -2,-1.2 4,-2.6 1,-0.3 -1,-0.2 0.783 88.4 49.8 -32.8 -51.3 30.6 45.5 21.5 57 305 B E H 3> S+ 0 0 109 1,-0.2 4,-2.0 2,-0.2 -1,-0.3 0.888 111.1 49.4 -63.1 -37.6 27.7 43.8 23.3 58 306 B A H <> S+ 0 0 0 -3,-1.5 4,-2.6 2,-0.2 -2,-0.2 0.939 110.0 52.2 -65.2 -45.9 28.6 40.4 21.7 59 307 B Q H X S+ 0 0 0 -4,-2.2 4,-2.5 35,-0.3 -2,-0.2 0.954 108.3 50.0 -53.0 -55.8 32.2 40.9 22.8 60 308 B K H X S+ 0 0 64 -4,-2.6 4,-1.7 1,-0.2 -1,-0.2 0.908 111.7 48.4 -50.9 -48.6 31.2 41.6 26.4 61 309 B H H X S+ 0 0 28 -4,-2.0 4,-2.0 1,-0.2 -1,-0.2 0.903 109.8 51.2 -60.9 -43.5 29.0 38.5 26.5 62 310 B L H X S+ 0 0 0 -4,-2.6 4,-2.3 1,-0.2 -1,-0.2 0.903 106.6 56.2 -60.2 -41.1 31.7 36.2 25.0 63 311 B W H X S+ 0 0 92 -4,-2.5 4,-3.4 1,-0.2 -1,-0.2 0.872 107.5 48.2 -58.4 -40.8 34.1 37.6 27.7 64 312 B D H X S+ 0 0 52 -4,-1.7 4,-1.6 2,-0.2 6,-0.3 0.881 108.0 53.1 -70.2 -37.5 31.7 36.5 30.4 65 313 B I H < S+ 0 0 0 -4,-2.0 7,-0.3 2,-0.2 -2,-0.2 0.924 117.0 41.9 -60.5 -42.0 31.3 33.0 28.9 66 314 B Y H < S+ 0 0 0 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.948 125.4 30.3 -67.2 -55.6 35.1 32.8 29.0 67 315 B N H < S+ 0 0 24 -4,-3.4 2,-0.3 -5,-0.1 -2,-0.2 0.273 112.7 58.3 -97.1 11.6 35.9 34.3 32.3 68 316 B T < - 0 0 26 -4,-1.6 4,-0.4 -3,-0.1 3,-0.2 -0.819 69.4-132.0-131.4 173.0 32.8 33.5 34.5 69 317 B D S S+ 0 0 141 -2,-0.3 -4,-0.1 1,-0.1 -5,-0.0 0.156 83.3 98.9-108.9 15.8 31.1 30.3 35.7 70 318 B E S S+ 0 0 135 -6,-0.3 -1,-0.1 1,-0.1 -5,-0.1 0.692 98.3 18.0 -75.7 -19.9 27.7 31.7 34.7 71 319 B Y S S+ 0 0 97 1,-0.3 2,-0.4 -7,-0.3 -2,-0.1 0.711 125.9 27.8-122.6 -34.9 27.6 29.8 31.4 72 320 B V - 0 0 5 -4,-0.4 2,-0.9 -7,-0.3 -1,-0.3 -0.990 66.0-129.8-140.1 133.1 30.1 26.9 31.3 73 321 B A - 0 0 67 -2,-0.4 -4,-0.1 -3,-0.1 295,-0.1 -0.671 29.7-164.3 -81.6 107.0 31.6 24.7 34.0 74 322 B Y - 0 0 35 -2,-0.9 3,-0.1 1,-0.1 288,-0.1 -0.573 25.1-134.3 -89.7 153.7 35.4 24.7 33.5 75 323 B P S S- 0 0 59 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.661 84.1 -26.0 -78.8 -16.2 37.7 22.1 35.2 76 324 B D - 0 0 42 3,-0.0 3,-0.0 1,-0.0 0, 0.0 -0.962 66.6 -93.6-175.1-176.6 40.0 24.9 36.2 77 325 B D S S+ 0 0 91 -2,-0.3 23,-0.1 1,-0.1 -1,-0.0 0.638 111.2 60.5 -92.3 -16.5 41.2 28.5 35.4 78 326 B E S S+ 0 0 126 2,-0.1 274,-0.4 24,-0.0 -1,-0.1 0.697 73.5 108.6 -85.3 -19.2 44.2 27.6 33.2 79 327 B L - 0 0 0 272,-0.1 272,-0.2 1,-0.1 2,-0.2 -0.360 66.1-136.9 -57.5 134.5 42.3 25.7 30.5 80 328 B Q E -E 350 0B 14 270,-2.5 270,-1.5 19,-0.1 2,-0.3 -0.576 24.4-177.8-101.5 161.7 42.3 27.8 27.4 81 329 B V E +E 349 0B 0 268,-0.2 2,-0.3 -2,-0.2 268,-0.2 -0.982 2.4 178.5-151.2 148.5 39.8 28.8 24.8 82 330 B A E +E 348 0B 1 266,-1.5 266,-1.8 -2,-0.3 2,-0.3 -0.922 13.8 160.6-156.1 127.7 40.0 30.9 21.6 83 331 B S E -EF 347 97B 0 14,-2.0 14,-2.0 -2,-0.3 2,-0.3 -0.956 24.2-152.1-147.6 166.4 37.3 31.7 19.1 84 332 B T E -EF 346 96B 0 262,-1.5 262,-1.7 -2,-0.3 2,-0.5 -0.998 9.5-152.9-141.4 136.5 36.1 34.0 16.4 85 333 B I E -EF 345 95B 0 10,-2.7 9,-1.3 -2,-0.3 10,-1.1 -0.948 17.1-168.4-112.5 130.9 32.5 34.8 15.3 86 334 B V E -EF 344 93B 0 258,-3.6 258,-2.7 -2,-0.5 2,-0.8 -0.895 27.0-124.6-121.7 150.1 31.9 35.8 11.7 87 335 B D E >> -E 343 0B 31 5,-2.4 4,-3.0 -2,-0.3 3,-1.4 -0.845 23.6-151.3 -89.0 110.9 28.9 37.4 9.9 88 336 B V T 34 S+ 0 0 3 254,-1.6 156,-0.1 -2,-0.8 159,-0.1 0.564 88.9 60.6 -64.4 -7.5 28.4 34.8 7.1 89 337 B S T 34 S+ 0 0 68 253,-0.4 -1,-0.2 3,-0.1 182,-0.1 0.677 127.5 4.7 -94.5 -18.1 26.9 37.4 4.8 90 338 B N T <4 S- 0 0 30 -3,-1.4 -2,-0.2 2,-0.1 3,-0.1 0.387 93.5-113.6-143.4 -4.8 30.0 39.7 4.6 91 339 B G < + 0 0 1 -4,-3.0 161,-2.1 1,-0.3 2,-0.2 0.597 58.5 157.9 78.4 8.5 32.8 38.0 6.6 92 340 B K B -i 252 0C 50 -5,-0.4 -5,-2.4 159,-0.2 2,-0.9 -0.493 41.6-133.5 -69.1 132.5 32.8 40.7 9.2 93 341 B V E +F 86 0B 0 159,-2.9 -7,-0.2 -7,-0.2 -40,-0.2 -0.801 27.7 176.8 -89.2 110.0 34.3 39.5 12.5 94 342 B I E + 0 0 9 -9,-1.3 -39,-2.9 -2,-0.9 -35,-0.3 0.648 64.8 12.6 -90.2 -16.9 31.9 40.7 15.1 95 343 B A E +F 85 0B 0 -10,-1.1 -10,-2.7 -41,-0.2 2,-0.3 -0.957 61.4 171.3-160.8 140.1 33.6 39.1 18.1 96 344 B Q E +F 84 0B 0 -2,-0.3 -69,-0.4 -12,-0.2 2,-0.3 -0.975 4.6 168.8-155.0 138.4 37.0 37.5 18.9 97 345 B L E -F 83 0B 8 -14,-2.0 -14,-2.0 -2,-0.3 -74,-0.0 -0.882 10.8-171.7-154.6 117.9 38.8 36.4 22.0 98 346 B G + 0 0 1 -2,-0.3 2,-0.3 -16,-0.3 14,-0.2 0.423 67.0 16.8 -92.9 -0.4 42.0 34.3 22.2 99 347 B A - 0 0 16 -19,-0.1 2,-0.3 -16,-0.1 3,-0.1 -0.985 59.5-137.7-162.8 162.8 42.4 33.4 25.9 100 348 B R S S+ 0 0 3 -2,-0.3 3,-0.1 1,-0.1 -33,-0.1 -0.977 81.1 2.0-131.7 145.6 40.7 33.2 29.2 101 349 B H S S+ 0 0 83 -2,-0.3 2,-0.7 1,-0.2 -1,-0.1 0.812 88.7 135.8 51.0 33.7 41.8 34.2 32.7 102 350 B Q + 0 0 106 -3,-0.1 2,-0.2 1,-0.1 -1,-0.2 -0.855 19.4 161.8-114.2 94.4 45.0 35.4 31.2 103 351 B S + 0 0 106 -2,-0.7 2,-1.0 1,-0.1 -1,-0.1 -0.414 20.3 135.1-112.3 55.9 45.8 38.8 32.8 104 352 B S - 0 0 88 -2,-0.2 -1,-0.1 2,-0.1 -2,-0.0 -0.466 55.4-144.1 -96.6 58.5 49.5 39.2 32.0 105 353 B N + 0 0 137 -2,-1.0 2,-0.3 4,-0.0 -2,-0.1 0.035 52.1 126.7 -38.6 106.9 48.8 42.7 31.0 106 354 B V > - 0 0 108 0, 0.0 3,-0.6 0, 0.0 2,-0.2 -0.867 64.2-107.3-155.8 133.3 51.0 43.8 28.1 107 355 B S T 3 S+ 0 0 64 -2,-0.3 -81,-0.0 1,-0.2 -82,-0.0 -0.544 87.2 2.1 -83.2 141.4 49.0 45.1 25.2 108 356 B F T 3 S+ 0 0 32 -2,-0.2 -1,-0.2 1,-0.1 3,-0.1 0.911 83.1 165.4 58.3 49.3 48.4 43.3 21.9 109 357 B G < - 0 0 32 -3,-0.6 2,-0.2 1,-0.2 -1,-0.1 -0.071 54.6 -41.6 -78.4-170.7 50.2 40.2 22.9 110 358 B I - 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