HEADER LYASE/LYASE/SIGNALING PROTEIN 16-AUG-99 1CS4 TITLE COMPLEX OF GS-ALPHA WITH THE CATALYTIC DOMAINS OF MAMMALIAN TITLE 2 ADENYLYL CYCLASE: COMPLEX WITH 2'-DEOXY-ADENOSINE 3'- TITLE 3 MONOPHOSPHATE, PYROPHOSPHATE AND MG COMPND MOL_ID: 1; COMPND 2 MOLECULE: TYPE V ADENYLATE CYCLASE; SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: CANIS FAMILIARIS; KEYWDS COMPLEX (LYASE/HYDROLASE), HYDROLASE, SIGNAL TRANSDUCING KEYWDS 2 PROTEIN, CYCLASE, EFFECTOR ENZYME, LYASE/HYDROLASE COMPLEX EXPDTA X-RAY DIFFRACTION AUTHOR J.J.G.TESMER,C.A.DESSAUER,R.K.SUNAHARA,R.A.JOHNSON, AUTHOR 2 A.G.GILMAN,S.R.SPRANG REVDAT 2 21-MAR-01 1CS4 3 HETATM REMARK REVDAT 1 10-JAN-01 1CS4 0 JRNL AUTH J.J.G.TESMER,C.A.DESSAUER,R.K.SUNAHARA,L.D.MURRAY, JRNL AUTH 2 R.A.JOHNSON,A.G.GILMAN,S.R.SPRANG JRNL TITL MOLECULAR BASIS FOR P-SITE INHIBITION OF ADENYLYL JRNL TITL 2 CYCLASE JRNL REF BIOCHEMISTRY V. 39 14464 2000 JRNL REFN ASTM BICHAW US ISSN 0006-2960 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH J.J.G.TESMER,R.K.SUNAHARA,A.G.GILMAN,S.R.SPRANG REMARK 1 TITL CRYSTAL STRUCTURE OF THE CATALYTIC DOMAINS OF REMARK 1 TITL 2 ADENYLYL CYCLASE IN A COMPLEX WITH REMARK 1 TITL 3 GS(ALPHA)-GTP(GAMMA)S REMARK 1 REF SCIENCE V. 278 1907 1997 REMARK 1 REFN ASTM SCIEAS US ISSN 0036-8075 REMARK 2 REMARK 2 RESOLUTION. 2.50 ANGSTROMS. REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1CUL RELATED DB: PDB DBREF 1CS4 A 363 580 SWS P30803 CYA5_CANFA 363 580 DBREF 1CS4 B 870 1081 SWS P26769 CYA2_RAT 870 1081 DBREF 1CS4 C 1 394 SWS P04896 GBAS_BOVIN 1 394 SEQADV 1CS4 MET A 476 SWS P30803 VAL 476 ENGINEERED SEQRES 4 A 225 ALA ASP ILE GLU GLY PHE THR SER LEU ALA SER GLN CYS SEQRES 5 A 225 THR ALA GLN GLU LEU VAL MET THR LEU ASN GLU LEU PHE SEQRES 6 A 225 ALA ARG PHE ASP LYS LEU ALA ALA GLU ASN HIS CYS LEU SEQRES 7 A 225 ARG ILE LYS ILE LEU GLY ASP CYS TYR TYR CYS VAL SER HET MG 396 1 HET MG 397 1 HET CL 398 1 HET GSP 1000 32 HET 101 1001 22 HET FOK 1002 29 HET MES 1003 12 HET MES 1004 12 HET POP 1005 9 HETNAM MG MAGNESIUM ION HETNAM CL CHLORIDE ION HETNAM GSP 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE HETNAM 101 2'-DEOXY-ADENOSINE 3'-MONOPHOSPHATE HETNAM FOK FORSKOLIN HETNAM MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID HETNAM POP PYROPHOSPHATE 2- FORMUL 4 MG 2(MG1 2+) FORMUL 6 CL CL1 1- FORMUL 7 GSP C10 H16 N5 O13 P3 S1 FORMUL 8 101 C10 H14 N5 O6 P1 FORMUL 9 FOK C22 H34 O7 FORMUL 10 MES 2(C6 H13 N1 O4 S1) FORMUL 12 POP H2 O7 P2 2- FORMUL 13 HOH *77(H2 O1) HELIX 1 1 GLY A 399 SER A 405 1 7 HELIX 2 2 THR A 408 ASN A 430 1 23 SHEET 1 A 5 LEU A 433 LEU A 438 0 SHEET 3 A 5 ILE A 384 ILE A 397 -1 N SER A 391 O SER A 446 SHEET 1 A1 7 LEU A 433 LEU A 438 0 SHEET 3 A1 7 ILE A 384 ILE A 397 -1 N SER A 391 O SER A 446 ATOM 164 N ASP A 396 51.711 -11.782 62.798 1.00 51.17 N ATOM 165 CA ASP A 396 52.810 -11.644 61.848 1.00 54.45 C ATOM 166 C ASP A 396 54.137 -11.314 62.530 1.00 55.11 C ATOM 167 O ASP A 396 54.175 -10.524 63.469 1.00 55.34 O ATOM 168 CB ASP A 396 52.437 -10.555 60.831 1.00 57.50 C ATOM 169 CG ASP A 396 53.460 -10.391 59.729 1.00 61.38 C ATOM 170 OD1 ASP A 396 54.316 -9.485 59.841 1.00 65.55 O ATOM 171 OD2 ASP A 396 53.390 -11.146 58.736 1.00 63.68 O ATOM 172 N ILE A 397 55.216 -11.941 62.066 1.00 57.14 N ATOM 173 CA ILE A 397 56.546 -11.705 62.624 1.00 59.46 C ATOM 174 C ILE A 397 57.020 -10.305 62.230 1.00 60.12 C ATOM 175 O ILE A 397 56.963 -9.927 61.060 1.00 59.12 O ATOM 176 CB ILE A 397 57.583 -12.722 62.094 1.00 60.84 C ATOM 177 CG1 ILE A 397 57.184 -14.163 62.447 1.00 63.12 C ATOM 178 CG2 ILE A 397 58.975 -12.384 62.632 1.00 61.24 C ATOM 179 CD1 ILE A 397 57.408 -14.554 63.895 1.00 63.92 C ATOM 180 N GLU A 398 57.492 -9.548 63.212 1.00 60.23 N ATOM 181 CA GLU A 398 57.975 -8.198 62.971 1.00 62.14 C ATOM 182 C GLU A 398 59.401 -8.277 62.424 1.00 60.59 C ATOM 183 O GLU A 398 60.244 -8.972 62.987 1.00 61.84 O ATOM 184 CB GLU A 398 57.917 -7.386 64.272 1.00 65.47 C ATOM 185 CG GLU A 398 58.037 -5.874 64.091 1.00 70.25 C ATOM 186 CD GLU A 398 57.588 -5.089 65.324 1.00 72.94 C ATOM 187 OE1 GLU A 398 58.262 -5.175 66.377 1.00 70.76 O ATOM 188 OE2 GLU A 398 56.555 -4.380 65.232 1.00 74.36 O ATOM 189 N GLY A 399 59.642 -7.608 61.298 1.00 57.58 N ATOM 190 CA GLY A 399 60.956 -7.615 60.681 1.00 56.14 C ATOM 191 C GLY A 399 61.452 -8.993 60.265 1.00 58.03 C ATOM 192 O GLY A 399 62.620 -9.322 60.480 1.00 57.47 O ATOM 193 N PHE A 400 60.576 -9.789 59.649 1.00 58.00 N ATOM 194 CA PHE A 400 60.914 -11.143 59.200 1.00 58.07 C ATOM 195 C PHE A 400 61.995 -11.219 58.117 1.00 58.57 C ATOM 196 O PHE A 400 62.862 -12.091 58.161 1.00 59.44 O ATOM 197 CB PHE A 400 59.657 -11.881 58.734 1.00 59.18 C ATOM 198 CG PHE A 400 59.900 -13.316 58.322 1.00 58.53 C ATOM 199 CD1 PHE A 400 60.377 -14.251 59.237 1.00 57.59 C ATOM 200 CD2 PHE A 400 59.613 -13.736 57.024 1.00 57.95 C ATOM 201 CE1 PHE A 400 60.557 -15.583 58.864 1.00 59.98 C ATOM 202 CE2 PHE A 400 59.790 -15.063 56.643 1.00 58.52 C ATOM 203 CZ PHE A 400 60.261 -15.990 57.563 1.00 58.10 C ATOM 204 N THR A 401 61.921 -10.341 57.123 1.00 58.08 N ATOM 205 CA THR A 401 62.916 -10.337 56.055 1.00 56.79 C ATOM 206 C THR A 401 64.304 -10.010 56.634 1.00 57.24 C ATOM 207 O THR A 401 65.320 -10.547 56.187 1.00 55.16 O ATOM 208 CB THR A 401 62.528 -9.348 54.936 1.00 55.59 C ATOM 209 OG1 THR A 401 61.204 -9.650 54.473 1.00 54.91 O ATOM 210 CG2 THR A 401 63.495 -9.452 53.764 1.00 53.04 C ATOM 211 N SER A 402 64.323 -9.169 57.667 1.00 56.99 N ATOM 212 CA SER A 402 65.558 -8.772 58.342 1.00 58.09 C ATOM 213 C SER A 402 66.138 -9.957 59.121 1.00 59.79 C ATOM 214 O SER A 402 67.341 -10.241 59.058 1.00 58.14 O ATOM 215 CB SER A 402 65.260 -7.617 59.306 1.00 58.37 C ATOM 216 OG SER A 402 66.421 -7.159 59.974 1.00 55.94 O ATOM 217 N LEU A 403 65.253 -10.655 59.828 1.00 60.85 N ATOM 218 CA LEU A 403 65.598 -11.807 60.650 1.00 61.09 C ATOM 219 C LEU A 403 66.147 -12.991 59.843 1.00 62.81 C ATOM 220 O LEU A 403 67.235 -13.495 60.131 1.00 61.33 O ATOM 221 CB LEU A 403 64.370 -12.220 61.457 1.00 60.24 C ATOM 222 CG LEU A 403 64.530 -13.262 62.555 1.00 63.33 C ATOM 223 CD1 LEU A 403 65.692 -12.895 63.470 1.00 65.31 C ATOM 224 CD2 LEU A 403 63.232 -13.353 63.340 1.00 64.51 C ATOM 225 N ALA A 404 65.398 -13.415 58.826 1.00 65.20 N ATOM 226 CA ALA A 404 65.787 -14.532 57.960 1.00 68.38 C ATOM 227 C ALA A 404 67.007 -14.213 57.094 1.00 70.82 C ATOM 228 O ALA A 404 67.607 -15.105 56.479 1.00 71.80 O ATOM 229 CB ALA A 404 64.616 -14.944 57.079 1.00 66.92 C ATOM 230 N SER A 405 67.354 -12.932 57.042 1.00 72.71 N ATOM 231 CA SER A 405 68.485 -12.447 56.265 1.00 73.57 C ATOM 232 C SER A 405 69.791 -12.628 57.045 1.00 75.23 C ATOM 233 O SER A 405 70.878 -12.568 56.467 1.00 76.00 O ATOM 234 CB SER A 405 68.265 -10.966 55.936 1.00 72.32 C ATOM 235 OG SER A 405 69.156 -10.499 54.945 1.00 70.40 O ATOM 236 N GLN A 406 69.675 -12.875 58.350 1.00 76.83 N ATOM 237 CA GLN A 406 70.837 -13.048 59.223 1.00 78.12 C ATOM 238 C GLN A 406 71.259 -14.494 59.465 1.00 80.42 C ATOM 239 O GLN A 406 72.391 -14.881 59.145 1.00 81.68 O ATOM 240 CB GLN A 406 70.597 -12.354 60.557 1.00 75.97 C ATOM 241 CG GLN A 406 70.317 -10.879 60.416 1.00 78.05 C ATOM 242 CD GLN A 406 70.140 -10.212 61.750 1.00 78.52 C ATOM 243 OE1 GLN A 406 71.102 -10.029 62.490 1.00 78.65 O ATOM 244 NE2 GLN A 406 68.902 -9.859 62.080 1.00 81.68 N ATOM 245 N CYS A 407 70.360 -15.280 60.051 1.00 81.23 N ATOM 246 CA CYS A 407 70.641 -16.682 60.341 1.00 81.90 C ATOM 247 C CYS A 407 70.484 -17.589 59.118 1.00 80.94 C ATOM 248 O CYS A 407 69.924 -17.187 58.095 1.00 79.51 O ATOM 249 CB CYS A 407 69.767 -17.180 61.498 1.00 83.37 C ATOM 250 SG CYS A 407 67.992 -17.169 61.165 1.00 84.69 S ATOM 251 N THR A 408 70.999 -18.811 59.236 1.00 80.19 N ATOM 252 CA THR A 408 70.929 -19.796 58.161 1.00 79.55 C ATOM 253 C THR A 408 69.486 -20.243 57.912 1.00 78.78 C ATOM 254 O THR A 408 68.644 -20.148 58.803 1.00 78.45 O ATOM 255 CB THR A 408 71.833 -21.015 58.462 1.00 79.73 C ATOM 256 OG1 THR A 408 71.645 -22.019 57.457 1.00 81.02 O ATOM 257 CG2 THR A 408 71.529 -21.596 59.844 1.00 79.82 C ATOM 258 N ALA A 409 69.200 -20.711 56.699 1.00 77.92 N ATOM 259 CA ALA A 409 67.852 -21.159 56.345 1.00 77.59 C ATOM 260 C ALA A 409 67.379 -22.335 57.200 1.00 78.55 C ATOM 261 O ALA A 409 66.180 -22.525 57.402 1.00 79.07 O ATOM 262 CB ALA A 409 67.782 -21.510 54.870 1.00 77.63 C ATOM 263 N GLN A 410 68.334 -23.115 57.700 1.00 79.69 N ATOM 264 CA GLN A 410 68.060 -24.276 58.545 1.00 79.08 C ATOM 265 C GLN A 410 67.537 -23.818 59.908 1.00 77.23 C ATOM 266 O GLN A 410 66.458 -24.222 60.329 1.00 76.62 O ATOM 267 CB GLN A 410 69.348 -25.102 58.711 1.00 82.32 C ATOM 268 CG GLN A 410 69.228 -26.383 59.543 1.00 84.09 C ATOM 269 CD GLN A 410 70.580 -27.067 59.772 1.00 88.07 C ATOM 270 OE1 GLN A 410 71.637 -26.497 59.490 1.00 87.61 O ATOM 271 NE2 GLN A 410 70.548 -28.292 60.291 1.00 88.14 N ATOM 272 N GLU A 411 68.299 -22.945 60.565 1.00 76.61 N ATOM 273 CA GLU A 411 67.958 -22.399 61.881 1.00 75.61 C ATOM 274 C GLU A 411 66.599 -21.695 61.903 1.00 72.48 C ATOM 275 O GLU A 411 65.829 -21.860 62.850 1.00 70.94 O ATOM 276 CB GLU A 411 69.059 -21.429 62.325 1.00 80.11 C ATOM 277 CG GLU A 411 68.889 -20.815 63.707 1.00 85.62 C ATOM 278 CD GLU A 411 69.999 -19.818 64.045 1.00 90.46 C ATOM 279 OE1 GLU A 411 71.161 -20.037 63.621 1.00 91.03 O ATOM 280 OE2 GLU A 411 69.706 -18.811 64.731 1.00 92.20 O ATOM 281 N LEU A 412 66.318 -20.917 60.856 1.00 69.31 N ATOM 282 CA LEU A 412 65.061 -20.174 60.726 1.00 67.35 C ATOM 283 C LEU A 412 63.840 -21.084 60.777 1.00 66.69 C ATOM 284 O LEU A 412 62.876 -20.805 61.493 1.00 64.91 O ATOM 285 CB LEU A 412 65.037 -19.374 59.418 1.00 66.39 C ATOM 286 CG LEU A 412 63.717 -18.675 59.065 1.00 67.30 C ATOM 287 CD1 LEU A 412 63.542 -17.406 59.889 1.00 67.03 C ATOM 288 CD2 LEU A 412 63.656 -18.357 57.578 1.00 68.24 C ATOM 289 N VAL A 413 63.884 -22.165 60.004 1.00 65.47 N ATOM 290 CA VAL A 413 62.782 -23.113 59.948 1.00 65.09 C ATOM 291 C VAL A 413 62.579 -23.846 61.275 1.00 66.81 C ATOM 292 O VAL A 413 61.457 -24.212 61.621 1.00 65.95 O ATOM 293 CB VAL A 413 62.948 -24.092 58.778 1.00 64.62 C ATOM 294 CG1 VAL A 413 61.754 -25.020 58.682 1.00 64.48 C ATOM 295 CG2 VAL A 413 63.109 -23.316 57.481 1.00 64.55 C ATOM 296 N MET A 414 63.658 -24.040 62.028 1.00 69.09 N ATOM 297 CA MET A 414 63.557 -24.704 63.325 1.00 71.89 C ATOM 298 C MET A 414 62.815 -23.776 64.288 1.00 70.25 C ATOM 299 O MET A 414 61.939 -24.216 65.034 1.00 70.70 O ATOM 300 CB MET A 414 64.945 -25.045 63.881 1.00 76.81 C ATOM 301 CG MET A 414 65.735 -26.040 63.042 1.00 83.62 C ATOM 302 SD MET A 414 67.404 -26.358 63.684 1.00 91.35 S ATOM 303 CE MET A 414 67.448 -28.177 63.619 1.00 92.43 C ATOM 304 N THR A 415 63.153 -22.488 64.234 1.00 68.43 N ATOM 305 CA THR A 415 62.537 -21.466 65.081 1.00 66.56 C ATOM 306 C THR A 415 61.056 -21.288 64.753 1.00 66.36 C ATOM 307 O THR A 415 60.236 -21.063 65.641 1.00 65.56 O ATOM 308 CB THR A 415 63.253 -20.111 64.923 1.00 65.51 C ATOM 309 OG1 THR A 415 64.628 -20.247 65.302 1.00 65.76 O ATOM 310 CG2 THR A 415 62.605 -19.060 65.794 1.00 66.85 C ATOM 311 N LEU A 416 60.729 -21.379 63.467 1.00 66.65 N ATOM 312 CA LEU A 416 59.353 -21.239 62.999 1.00 65.89 C ATOM 313 C LEU A 416 58.514 -22.477 63.305 1.00 66.53 C ATOM 314 O LEU A 416 57.352 -22.357 63.690 1.00 67.40 O ATOM 315 CB LEU A 416 59.321 -20.954 61.496 1.00 64.04 C ATOM 316 CG LEU A 416 59.134 -19.521 60.996 1.00 63.11 C ATOM 317 CD1 LEU A 416 60.079 -18.547 61.678 1.00 64.09 C ATOM 318 CD2 LEU A 416 59.338 -19.507 59.494 1.00 63.76 C ATOM 319 N ASN A 417 59.099 -23.660 63.120 1.00 67.04 N ATOM 320 CA ASN A 417 58.397 -24.918 63.376 1.00 67.09 C ATOM 321 C ASN A 417 58.130 -25.087 64.863 1.00 66.60 C ATOM 322 O ASN A 417 57.105 -25.634 65.258 1.00 66.98 O ATOM 323 CB ASN A 417 59.187 -26.114 62.839 1.00 68.26 C ATOM 324 CG ASN A 417 58.359 -27.393 62.789 1.00 69.42 C ATOM 325 OD1 ASN A 417 57.128 -27.354 62.740 1.00 71.71 O ATOM 326 ND2 ASN A 417 59.037 -28.534 62.786 1.00 69.52 N ATOM 327 N GLU A 418 59.066 -24.621 65.681 1.00 66.84 N ATOM 328 CA GLU A 418 58.928 -24.697 67.125 1.00 67.28 C ATOM 329 C GLU A 418 57.761 -23.803 67.536 1.00 65.76 C ATOM 330 O GLU A 418 56.918 -24.183 68.346 1.00 66.20 O ATOM 331 CB GLU A 418 60.225 -24.219 67.790 1.00 69.59 C ATOM 332 CG GLU A 418 60.267 -24.352 69.309 1.00 76.09 C ATOM 333 CD GLU A 418 60.448 -25.790 69.791 1.00 79.64 C ATOM 334 OE1 GLU A 418 61.316 -26.009 70.666 1.00 81.84 O ATOM 335 OE2 GLU A 418 59.724 -26.695 69.313 1.00 78.13 O ATOM 336 N LEU A 419 57.685 -22.642 66.897 1.00 64.54 N ATOM 337 CA LEU A 419 56.649 -21.659 67.167 1.00 62.87 C ATOM 338 C LEU A 419 55.259 -22.040 66.645 1.00 61.83 C ATOM 339 O LEU A 419 54.289 -22.033 67.405 1.00 62.63 O ATOM 340 CB LEU A 419 57.079 -20.307 66.603 1.00 63.90 C ATOM 341 CG LEU A 419 56.228 -19.079 66.913 1.00 66.74 C ATOM 342 CD1 LEU A 419 56.266 -18.792 68.409 1.00 66.71 C ATOM 343 CD2 LEU A 419 56.750 -17.883 66.120 1.00 66.52 C ATOM 344 N PHE A 420 55.163 -22.387 65.362 1.00 58.95 N ATOM 345 CA PHE A 420 53.872 -22.732 64.761 1.00 57.02 C ATOM 346 C PHE A 420 53.251 -24.059 65.199 1.00 56.61 C ATOM 347 O PHE A 420 52.045 -24.261 65.047 1.00 53.15 O ATOM 348 CB PHE A 420 53.908 -22.603 63.234 1.00 56.63 C ATOM 349 CG PHE A 420 54.194 -21.206 62.746 1.00 55.74 C ATOM 350 CD1 PHE A 420 55.015 -20.999 61.645 1.00 57.12 C ATOM 351 CD2 PHE A 420 53.660 -20.098 63.394 1.00 56.12 C ATOM 352 CE1 PHE A 420 55.302 -19.709 61.198 1.00 56.66 C ATOM 353 CE2 PHE A 420 53.941 -18.805 62.954 1.00 54.98 C ATOM 354 CZ PHE A 420 54.762 -18.613 61.856 1.00 54.24 C ATOM 355 N ALA A 421 54.071 -24.973 65.713 1.00 57.27 N ATOM 356 CA ALA A 421 53.562 -26.258 66.189 1.00 57.22 C ATOM 357 C ALA A 421 52.740 -25.985 67.451 1.00 58.05 C ATOM 358 O ALA A 421 51.617 -26.486 67.599 1.00 57.54 O ATOM 359 CB ALA A 421 54.708 -27.206 66.484 1.00 58.02 C ATOM 360 N ARG A 422 53.299 -25.156 68.333 1.00 57.10 N ATOM 361 CA ARG A 422 52.633 -24.764 69.566 1.00 58.40 C ATOM 362 C ARG A 422 51.337 -24.020 69.244 1.00 58.87 C ATOM 363 O ARG A 422 50.294 -24.299 69.838 1.00 60.99 O ATOM 364 CB ARG A 422 53.542 -23.866 70.403 1.00 60.84 C ATOM 365 CG ARG A 422 54.852 -24.518 70.776 1.00 67.03 C ATOM 366 CD ARG A 422 55.693 -23.648 71.695 1.00 70.54 C ATOM 367 NE ARG A 422 57.063 -24.156 71.784 1.00 78.36 N ATOM 368 CZ ARG A 422 57.564 -24.828 72.820 1.00 80.58 C ATOM 369 NH1 ARG A 422 56.809 -25.080 73.885 1.00 82.01 N ATOM 370 NH2 ARG A 422 58.821 -25.260 72.784 1.00 79.95 N ATOM 371 N PHE A 423 51.400 -23.080 68.302 1.00 56.49 N ATOM 372 CA PHE A 423 50.218 -22.318 67.908 1.00 56.22 C ATOM 373 C PHE A 423 49.107 -23.257 67.432 1.00 58.41 C ATOM 374 O PHE A 423 47.934 -23.086 67.789 1.00 56.37 O ATOM 375 CB PHE A 423 50.540 -21.335 66.776 1.00 53.62 C ATOM 376 CG PHE A 423 51.338 -20.131 67.198 1.00 51.59 C ATOM 377 CD1 PHE A 423 51.973 -20.077 68.433 1.00 55.51 C ATOM 378 CD2 PHE A 423 51.467 -19.048 66.336 1.00 49.59 C ATOM 379 CE1 PHE A 423 52.730 -18.954 68.801 1.00 54.22 C ATOM 380 CE2 PHE A 423 52.214 -17.930 66.691 1.00 49.52 C ATOM 381 CZ PHE A 423 52.847 -17.880 67.922 1.00 51.42 C ATOM 382 N ASP A 424 49.481 -24.250 66.628 1.00 59.69 N ATOM 383 CA ASP A 424 48.508 -25.202 66.101 1.00 61.34 C ATOM 384 C ASP A 424 47.809 -26.013 67.198 1.00 62.33 C ATOM 385 O ASP A 424 46.640 -26.375 67.051 1.00 61.80 O ATOM 386 CB ASP A 424 49.129 -26.105 65.021 1.00 62.07 C ATOM 387 CG ASP A 424 49.233 -25.419 63.644 1.00 61.74 C ATOM 388 OD1 ASP A 424 49.891 -25.982 62.740 1.00 59.30 O ATOM 389 OD2 ASP A 424 48.650 -24.330 63.452 1.00 60.36 O ATOM 390 N LYS A 425 48.518 -26.270 68.300 1.00 63.53 N ATOM 391 CA LYS A 425 47.964 -27.017 69.435 1.00 64.76 C ATOM 392 C LYS A 425 47.063 -26.091 70.264 1.00 64.55 C ATOM 393 O LYS A 425 45.979 -26.488 70.700 1.00 63.51 O ATOM 394 CB LYS A 425 49.085 -27.609 70.298 1.00 66.02 C ATOM 395 CG LYS A 425 49.942 -28.649 69.575 1.00 69.79 C ATOM 396 CD LYS A 425 51.268 -28.888 70.291 1.00 72.86 C ATOM 397 CE LYS A 425 52.258 -29.648 69.403 1.00 75.05 C ATOM 398 NZ LYS A 425 53.660 -29.608 69.934 1.00 73.84 N ATOM 399 N LEU A 426 47.515 -24.851 70.451 1.00 64.14 N ATOM 400 CA LEU A 426 46.761 -23.840 71.195 1.00 62.66 C ATOM 401 C LEU A 426 45.469 -23.511 70.460 1.00 62.89 C ATOM 402 O LEU A 426 44.500 -23.067 71.068 1.00 65.31 O ATOM 403 CB LEU A 426 47.582 -22.558 71.337 1.00 60.88 C ATOM 404 CG LEU A 426 48.880 -22.624 72.136 1.00 59.87 C ATOM 405 CD1 LEU A 426 49.701 -21.376 71.896 1.00 59.27 C ATOM 406 CD2 LEU A 426 48.581 -22.796 73.611 1.00 59.59 C ATOM 407 N ALA A 427 45.472 -23.704 69.143 1.00 62.85 N ATOM 408 CA ALA A 427 44.301 -23.431 68.318 1.00 62.31 C ATOM 409 C ALA A 427 43.199 -24.436 68.594 1.00 62.78 C ATOM 410 O ALA A 427 42.021 -24.087 68.587 1.00 63.29 O ATOM 411 CB ALA A 427 44.671 -23.443 66.845 1.00 62.07 C ATOM 412 N ALA A 428 43.591 -25.687 68.830 1.00 64.92 N ATOM 413 CA ALA A 428 42.643 -26.762 69.122 1.00 65.33 C ATOM 414 C ALA A 428 42.016 -26.570 70.503 1.00 65.78 C ATOM 415 O ALA A 428 40.825 -26.832 70.693 1.00 64.54 O ATOM 416 CB ALA A 428 43.332 -28.117 69.032 1.00 65.35 C ATOM 417 N GLU A 429 42.830 -26.116 71.457 1.00 67.26 N ATOM 418 CA GLU A 429 42.376 -25.864 72.828 1.00 68.66 C ATOM 419 C GLU A 429 41.382 -24.706 72.875 1.00 67.80 C ATOM 420 O GLU A 429 40.354 -24.787 73.543 1.00 69.58 O ATOM 421 CB GLU A 429 43.562 -25.524 73.739 1.00 69.06 C ATOM 422 CG GLU A 429 44.494 -26.688 74.050 1.00 71.68 C ATOM 423 CD GLU A 429 45.709 -26.275 74.876 1.00 73.62 C ATOM 424 OE1 GLU A 429 46.624 -27.114 75.040 1.00 71.45 O ATOM 425 OE2 GLU A 429 45.758 -25.117 75.360 1.00 75.83 O ATOM 426 N ASN A 430 41.691 -23.642 72.140 1.00 66.29 N ATOM 427 CA ASN A 430 40.861 -22.447 72.110 1.00 63.46 C ATOM 428 C ASN A 430 39.696 -22.419 71.125 1.00 62.93 C ATOM 429 O ASN A 430 39.073 -21.383 70.939 1.00 63.70 O ATOM 430 CB ASN A 430 41.741 -21.211 71.962 1.00 61.34 C ATOM 431 CG ASN A 430 42.679 -21.034 73.134 1.00 61.28 C ATOM 432 OD1 ASN A 430 42.239 -20.902 74.274 1.00 63.96 O ATOM 433 ND2 ASN A 430 43.977 -21.042 72.866 1.00 60.75 N ATOM 434 N HIS A 431 39.387 -23.557 70.516 1.00 64.80 N ATOM 435 CA HIS A 431 38.273 -23.666 69.565 1.00 67.70 C ATOM 436 C HIS A 431 38.429 -22.828 68.285 1.00 65.99 C ATOM 437 O HIS A 431 37.444 -22.339 67.725 1.00 63.95 O ATOM 438 CB HIS A 431 36.936 -23.345 70.252 1.00 72.64 C ATOM 439 CG HIS A 431 36.796 -23.944 71.617 1.00 78.81 C ATOM 440 ND1 HIS A 431 36.841 -25.303 71.843 1.00 81.38 N ATOM 441 CD2 HIS A 431 36.647 -23.363 72.832 1.00 81.03 C ATOM 442 CE1 HIS A 431 36.731 -25.534 73.140 1.00 83.56 C ATOM 443 NE2 HIS A 431 36.612 -24.374 73.763 1.00 84.39 N ATOM 444 N CYS A 432 39.670 -22.699 67.819 1.00 64.72 N ATOM 445 CA CYS A 432 39.985 -21.941 66.611 1.00 63.54 C ATOM 446 C CYS A 432 40.455 -22.855 65.494 1.00 60.43 C ATOM 447 O CYS A 432 41.248 -23.766 65.728 1.00 62.51 O ATOM 448 CB CYS A 432 41.102 -20.932 66.889 1.00 66.14 C ATOM 449 SG CYS A 432 40.628 -19.507 67.869 1.00 71.63 S ATOM 450 N LEU A 433 39.979 -22.602 64.281 1.00 55.75 N ATOM 451 CA LEU A 433 40.396 -23.389 63.128 1.00 52.43 C ATOM 452 C LEU A 433 41.465 -22.618 62.378 1.00 50.87 C ATOM 453 O LEU A 433 41.193 -21.545 61.842 1.00 51.07 O ATOM 454 CB LEU A 433 39.219 -23.670 62.195 1.00 49.96 C ATOM 455 CG LEU A 433 39.539 -24.291 60.830 1.00 50.69 C ATOM 456 CD1 LEU A 433 40.280 -25.624 60.979 1.00 50.91 C ATOM 457 CD2 LEU A 433 38.263 -24.475 60.027 1.00 46.25 C ATOM 458 N ARG A 434 42.686 -23.145 62.362 1.00 49.08 N ATOM 459 CA ARG A 434 43.772 -22.480 61.650 1.00 46.09 C ATOM 460 C ARG A 434 43.575 -22.547 60.137 1.00 45.45 C ATOM 461 O ARG A 434 43.069 -23.540 59.607 1.00 42.02 O ATOM 462 CB ARG A 434 45.124 -23.052 62.050 1.00 44.77 C ATOM 463 CG ARG A 434 46.289 -22.279 61.479 1.00 44.40 C ATOM 464 CD ARG A 434 46.791 -22.911 60.212 1.00 44.46 C ATOM 465 NE ARG A 434 47.907 -23.809 60.473 1.00 46.69 N ATOM 466 CZ ARG A 434 48.341 -24.729 59.622 1.00 47.51 C ATOM 467 NH1 ARG A 434 47.745 -24.889 58.448 1.00 46.99 N ATOM 468 NH2 ARG A 434 49.410 -25.452 59.927 1.00 49.60 N ATOM 469 N ILE A 435 43.929 -21.463 59.455 1.00 46.06 N ATOM 470 CA ILE A 435 43.791 -21.405 58.007 1.00 47.94 C ATOM 471 C ILE A 435 45.128 -21.768 57.354 1.00 49.27 C ATOM 472 O ILE A 435 45.316 -22.911 56.925 1.00 50.94 O ATOM 473 CB ILE A 435 43.255 -20.038 57.551 1.00 47.15 C ATOM 474 CG1 ILE A 435 41.973 -19.706 58.315 1.00 45.98 C ATOM 475 CG2 ILE A 435 42.947 -20.058 56.062 1.00 48.42 C ATOM 476 CD1 ILE A 435 40.863 -20.738 58.156 1.00 43.91 C ATOM 477 N LYS A 436 46.066 -20.824 57.308 1.00 48.78 N ATOM 478 CA LYS A 436 47.382 -21.114 56.741 1.00 45.74 C ATOM 479 C LYS A 436 48.551 -20.279 57.227 1.00 44.92 C ATOM 480 O LYS A 436 48.382 -19.355 58.023 1.00 45.05 O ATOM 481 CB LYS A 436 47.364 -21.306 55.217 1.00 47.03 C ATOM 482 CG LYS A 436 46.733 -20.214 54.377 1.00 45.37 C ATOM 483 CD LYS A 436 46.225 -20.811 53.058 1.00 40.72 C ATOM 484 CE LYS A 436 46.260 -19.807 51.913 1.00 44.25 C ATOM 485 NZ LYS A 436 45.622 -20.326 50.664 1.00 45.35 N ATOM 486 N ILE A 437 49.751 -20.706 56.849 1.00 44.66 N ATOM 487 CA ILE A 437 50.969 -20.017 57.239 1.00 45.23 C ATOM 488 C ILE A 437 51.637 -19.439 55.998 1.00 46.08 C ATOM 489 O ILE A 437 52.033 -20.177 55.093 1.00 48.18 O ATOM 490 CB ILE A 437 51.950 -20.971 57.958 1.00 45.87 C ATOM 491 CG1 ILE A 437 51.241 -21.704 59.099 1.00 46.15 C ATOM 492 CG2 ILE A 437 53.147 -20.193 58.503 1.00 43.43 C ATOM 493 CD1 ILE A 437 52.124 -22.722 59.814 1.00 46.81 C ATOM 494 N LEU A 438 51.729 -18.114 55.951 1.00 46.84 N ATOM 495 CA LEU A 438 52.348 -17.415 54.830 1.00 44.42 C ATOM 496 C LEU A 438 53.758 -16.989 55.211 1.00 44.90 C ATOM 497 O LEU A 438 54.061 -15.795 55.283 1.00 42.12 O ATOM 498 CB LEU A 438 51.507 -16.200 54.427 1.00 41.59 C ATOM 499 CG LEU A 438 50.063 -16.485 54.001 1.00 42.78 C ATOM 500 CD1 LEU A 438 49.345 -15.182 53.690 1.00 41.92 C ATOM 501 CD2 LEU A 438 49.993 -17.430 52.810 1.00 39.08 C ATOM 502 N GLY A 439 54.619 -17.980 55.437 1.00 46.64 N ATOM 503 CA GLY A 439 55.996 -17.717 55.814 1.00 48.31 C ATOM 504 C GLY A 439 56.099 -17.326 57.273 1.00 49.55 C ATOM 505 O GLY A 439 56.500 -18.130 58.108 1.00 50.85 O ATOM 506 N ASP A 440 55.690 -16.096 57.569 1.00 51.02 N ATOM 507 CA ASP A 440 55.712 -15.540 58.917 1.00 50.96 C ATOM 508 C ASP A 440 54.334 -15.024 59.352 1.00 50.15 C ATOM 509 O ASP A 440 54.193 -14.464 60.438 1.00 51.63 O ATOM 510 CB ASP A 440 56.724 -14.394 58.985 1.00 51.43 C ATOM 511 CG ASP A 440 56.280 -13.162 58.196 1.00 55.29 C ATOM 512 OD1 ASP A 440 56.528 -12.030 58.669 1.00 57.12 O ATOM 513 OD2 ASP A 440 55.685 -13.319 57.108 1.00 52.55 O ATOM 514 N CYS A 441 53.333 -15.191 58.493 1.00 49.26 N ATOM 515 CA CYS A 441 51.971 -14.737 58.775 1.00 49.62 C ATOM 516 C CYS A 441 51.077 -15.923 59.132 1.00 48.96 C ATOM 517 O CYS A 441 50.803 -16.789 58.301 1.00 50.50 O ATOM 518 CB CYS A 441 51.409 -13.972 57.565 1.00 51.82 C ATOM 519 SG CYS A 441 49.727 -13.277 57.723 1.00 54.53 S TER 5650 LEU A 388 HETATM 5651 MG MG 396 21.268 2.687 30.885 1.00 42.93 MG HETATM 5652 MG MG 397 56.525 -9.697 58.914 1.00 46.49 MG HETATM 5653 CL CL 398 24.138 0.155 20.056 1.00 39.10 CL HETATM 5654 PG GSP 1000 23.652 3.086 28.951 1.00 49.34 P HETATM 5655 O3B GSP 1000 22.508 3.216 27.969 1.00 40.31 O HETATM 5656 S1G GSP 1000 25.038 4.394 28.744 1.00 56.58 S HETATM 5657 O2G GSP 1000 23.111 3.286 30.325 1.00 53.03 O HETATM 5658 O3G GSP 1000 24.387 1.832 28.647 1.00 48.74 O HETATM 5659 PB GSP 1000 21.138 2.622 27.791 1.00 35.52 P HETATM 5660 O1B GSP 1000 21.248 1.472 26.859 1.00 40.21 O HETATM 5661 O2B GSP 1000 20.552 2.401 29.131 1.00 35.64 O HETATM 5662 PA GSP 1000 19.076 4.412 27.420 1.00 29.38 P HETATM 5663 O1A GSP 1000 18.040 3.406 27.751 1.00 32.23 O HETATM 5664 O2A GSP 1000 19.382 5.499 28.377 1.00 34.35 O HETATM 5665 O3A GSP 1000 20.349 3.694 27.102 1.00 36.36 O HETATM 5666 O5* GSP 1000 18.663 5.093 26.040 1.00 31.37 O HETATM 5667 C5* GSP 1000 19.357 6.237 25.552 1.00 31.94 C HETATM 5668 C4* GSP 1000 18.382 7.282 25.060 1.00 33.17 C HETATM 5669 O4* GSP 1000 17.725 6.848 23.844 1.00 35.89 O HETATM 5670 C3* GSP 1000 17.265 7.647 26.035 1.00 35.73 C HETATM 5671 O3* GSP 1000 17.079 9.058 26.012 1.00 35.05 O HETATM 5672 C2* GSP 1000 16.051 6.941 25.455 1.00 36.34 C HETATM 5673 O2* GSP 1000 14.824 7.588 25.710 1.00 41.09 O HETATM 5674 C1* GSP 1000 16.317 6.966 23.969 1.00 34.58 C HETATM 5675 N9 GSP 1000 15.707 5.829 23.288 1.00 34.26 N HETATM 5676 C8 GSP 1000 15.811 4.517 23.670 1.00 33.81 C HETATM 5677 N7 GSP 1000 15.158 3.701 22.890 1.00 33.38 N HETATM 5678 C5 GSP 1000 14.589 4.523 21.926 1.00 31.82 C HETATM 5679 C6 GSP 1000 13.783 4.195 20.821 1.00 28.04 C HETATM 5680 O6 GSP 1000 13.402 3.087 20.456 1.00 33.22 O HETATM 5681 N1 GSP 1000 13.414 5.316 20.106 1.00 28.68 N HETATM 5682 C2 GSP 1000 13.770 6.599 20.413 1.00 33.38 C HETATM 5683 N2 GSP 1000 13.284 7.553 19.591 1.00 33.04 N HETATM 5684 N3 GSP 1000 14.537 6.928 21.448 1.00 35.65 N HETATM 5685 C4 GSP 1000 14.910 5.841 22.158 1.00 33.16 C HETATM 5686 P 101 1001 55.023 -10.382 55.260 1.00 57.15 P HETATM 5687 O1P 101 1001 56.106 -9.960 56.176 1.00 56.63 O HETATM 5688 O2P 101 1001 53.931 -9.426 54.936 1.00 58.99 O HETATM 5689 O3P 101 1001 54.402 -11.615 55.816 1.00 57.14 O HETATM 5690 O5* 101 1001 59.690 -12.066 53.734 1.00 54.73 O HETATM 5691 C5* 101 1001 59.117 -11.254 52.717 1.00 49.20 C HETATM 5692 C4* 101 1001 57.649 -11.579 52.560 1.00 51.66 C HETATM 5693 O4* 101 1001 57.511 -12.868 51.904 1.00 46.96 O HETATM 5694 C3* 101 1001 56.880 -11.674 53.885 1.00 52.57 C HETATM 5695 O3* 101 1001 55.668 -10.900 53.867 1.00 56.54 O HETATM 5696 C2* 101 1001 56.575 -13.157 54.018 1.00 48.44 C HETATM 5697 C1* 101 1001 56.527 -13.631 52.575 1.00 45.63 C HETATM 5698 N9 101 1001 56.847 -15.055 52.418 1.00 43.32 N HETATM 5699 C8 101 1001 58.041 -15.693 52.657 1.00 40.75 C HETATM 5700 N7 101 1001 57.975 -16.998 52.536 1.00 39.17 N HETATM 5701 C5 101 1001 56.656 -17.232 52.174 1.00 37.85 C HETATM 5702 C6 101 1001 55.937 -18.421 51.936 1.00 39.27 C HETATM 5703 N6 101 1001 56.471 -19.638 52.043 1.00 38.99 N HETATM 5704 N1 101 1001 54.633 -18.310 51.581 1.00 36.43 N HETATM 5705 C2 101 1001 54.099 -17.088 51.492 1.00 37.35 C HETATM 5706 N3 101 1001 54.671 -15.898 51.709 1.00 38.82 N HETATM 5707 C4 101 1001 55.961 -16.044 52.060 1.00 36.23 C HETATM 5708 C1 FOK 1002 42.404 -12.814 52.570 1.00 40.03 C HETATM 5709 O2 FOK 1002 42.146 -13.905 51.652 1.00 36.59 O HETATM 5710 C2 FOK 1002 43.345 -13.346 53.646 1.00 37.70 C HETATM 5711 C3 FOK 1002 44.722 -13.704 53.128 1.00 33.13 C HETATM 5712 C4 FOK 1002 45.431 -12.480 52.469 1.00 35.66 C HETATM 5713 C5 FOK 1002 44.469 -11.938 51.361 1.00 35.93 C HETATM 5714 C6 FOK 1002 45.098 -10.866 50.432 1.00 37.17 C HETATM 5715 O3 FOK 1002 45.479 -9.692 51.137 1.00 41.60 O HETATM 5716 C7 FOK 1002 44.172 -10.545 49.246 1.00 37.25 C HETATM 5717 O4 FOK 1002 44.705 -9.418 48.485 1.00 37.43 O HETATM 5718 C8 FOK 1002 42.736 -10.141 49.617 1.00 38.76 C HETATM 5719 O1 FOK 1002 42.038 -10.149 48.361 1.00 40.53 O HETATM 5720 C9 FOK 1002 42.200 -11.309 50.489 1.00 41.39 C HETATM 5721 O6 FOK 1002 42.275 -12.455 49.593 1.00 43.23 O HETATM 5722 C10 FOK 1002 43.008 -11.601 51.811 1.00 39.11 C HETATM 5723 C11 FOK 1002 40.680 -11.078 50.616 1.00 44.36 C HETATM 5724 O7 FOK 1002 40.106 -10.945 51.688 1.00 48.77 O HETATM 5725 C12 FOK 1002 39.943 -11.046 49.301 1.00 40.67 C HETATM 5726 C13 FOK 1002 40.595 -10.085 48.292 1.00 41.47 C HETATM 5727 C14 FOK 1002 40.276 -10.620 46.930 1.00 46.69 C HETATM 5728 C15 FOK 1002 39.971 -11.751 46.590 1.00 53.22 C HETATM 5729 C16 FOK 1002 40.047 -8.685 48.426 1.00 42.42 C HETATM 5730 C17 FOK 1002 42.671 -8.737 50.253 1.00 39.67 C HETATM 5731 C18 FOK 1002 46.732 -13.026 51.827 1.00 35.74 C HETATM 5732 C19 FOK 1002 45.859 -11.483 53.586 1.00 34.48 C HETATM 5733 C20 FOK 1002 42.913 -10.426 52.807 1.00 39.44 C HETATM 5734 C21 FOK 1002 45.883 -9.553 47.821 1.00 42.15 C HETATM 5735 O5 FOK 1002 46.157 -10.520 47.166 1.00 40.91 O HETATM 5736 C22 FOK 1002 46.769 -8.315 48.006 1.00 37.08 C HETATM 5737 O1 MES 1003 45.676 7.326 49.092 1.00 77.86 O HETATM 5738 C2 MES 1003 44.367 6.816 48.900 1.00 75.17 C HETATM 5739 C3 MES 1003 44.349 5.317 48.923 1.00 74.42 C HETATM 5740 N4 MES 1003 44.832 4.804 50.196 1.00 72.45 N HETATM 5741 C5 MES 1003 46.234 5.425 50.473 1.00 73.23 C HETATM 5742 C6 MES 1003 46.176 6.914 50.355 1.00 75.06 C HETATM 5743 C7 MES 1003 44.806 3.336 50.302 1.00 73.39 C HETATM 5744 C8 MES 1003 44.672 2.791 51.713 1.00 76.85 C HETATM 5745 S MES 1003 45.724 1.379 51.967 1.00 78.26 S HETATM 5746 O1S MES 1003 47.062 1.828 51.737 1.00 79.39 O HETATM 5747 O2S MES 1003 45.303 0.380 51.016 1.00 81.58 O HETATM 5748 O3S MES 1003 45.523 0.961 53.326 1.00 80.59 O HETATM 5749 O1 MES 1004 59.246 -5.152 27.381 1.00 99.99 O HETATM 5750 C2 MES 1004 60.067 -4.021 27.127 1.00 99.99 C HETATM 5751 C3 MES 1004 60.447 -3.301 28.378 1.00 99.78 C HETATM 5752 N4 MES 1004 61.180 -4.156 29.270 1.00 96.33 N HETATM 5753 C5 MES 1004 60.358 -5.461 29.506 1.00 97.90 C HETATM 5754 C6 MES 1004 59.965 -6.072 28.203 1.00 99.68 C HETATM 5755 C7 MES 1004 61.596 -3.484 30.507 1.00 93.33 C HETATM 5756 C8 MES 1004 61.931 -2.010 30.442 1.00 90.74 C HETATM 5757 S MES 1004 60.763 -0.978 31.301 0.50 90.72 S HETATM 5758 O1S MES 1004 59.476 -1.170 30.680 0.50 91.60 O HETATM 5759 O2S MES 1004 61.249 0.383 31.164 0.50 91.20 O HETATM 5760 O3S MES 1004 60.776 -1.430 32.647 0.50 90.05 O HETATM 5761 P1 POP 1005 58.812 -7.766 57.091 1.00 57.40 P HETATM 5762 O1 POP 1005 60.254 -7.589 56.745 1.00 54.93 O HETATM 5763 O2 POP 1005 58.618 -8.839 58.095 1.00 55.36 O HETATM 5764 O3 POP 1005 57.949 -8.024 55.908 1.00 55.10 O HETATM 5765 O POP 1005 58.295 -6.370 57.759 1.00 57.30 O HETATM 5766 P2 POP 1005 56.998 -5.955 58.661 1.00 59.66 P HETATM 5767 O4 POP 1005 57.491 -5.746 60.070 1.00 54.95 O HETATM 5768 O5 POP 1005 56.004 -7.075 58.550 1.00 56.24 O HETATM 5769 O6 POP 1005 56.427 -4.710 58.044 1.00 56.50 O MASTER 405 0 9 30 30 0 0 6 5843 3 116 66 END