USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 199 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 288 ASN : amide:sc= 0 X(o=0,f=-0.5) USER MOD Single : A 290 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 291 LYS NZ :NH3+ 170:sc=-0.00724 (180deg=-0.115) USER MOD Single : A 294 GLN :FLIP amide:sc= -0.14 F(o=-1.1,f=-0.14) USER MOD Single : A 297 TYR OH : rot 180:sc= 0 USER MOD Single : A 298 THR OG1 : rot 79:sc= 1.29 USER MOD Single : A 302 TYR OH : rot 180:sc= 0 USER MOD Single : A 304 ASN : amide:sc= 0 X(o=0,f=-0.37) USER MOD Single : A 305 GLN : amide:sc= -0.272 X(o=-0.27,f=-0.12) USER MOD Single : A 308 GLN :FLIP amide:sc= 0 F(o=-0.82,f=0) USER MOD ----------------------------------------------------------------- ATOM 341 N ASN A 288 -1.382 -10.882 -3.311 1.00 0.00 N ATOM 342 CA ASN A 288 -2.179 -9.922 -4.058 1.00 0.00 C ATOM 343 C ASN A 288 -2.831 -8.935 -3.091 1.00 0.00 C ATOM 344 O ASN A 288 -2.881 -7.730 -3.340 1.00 0.00 O ATOM 345 CB ASN A 288 -3.242 -10.659 -4.879 1.00 0.00 C ATOM 346 CG ASN A 288 -4.153 -9.727 -5.649 1.00 0.00 C ATOM 347 OD1 ASN A 288 -3.754 -8.635 -6.052 1.00 0.00 O ATOM 348 ND2 ASN A 288 -5.383 -10.161 -5.867 1.00 0.00 N ATOM 0 HA ASN A 288 -1.537 -9.367 -4.742 1.00 0.00 H new ATOM 0 HB2 ASN A 288 -2.748 -11.334 -5.578 1.00 0.00 H new ATOM 0 HB3 ASN A 288 -3.844 -11.276 -4.212 1.00 0.00 H new ATOM 0 HD21 ASN A 288 -6.043 -9.583 -6.388 1.00 0.00 H new ATOM 0 HD22 ASN A 288 -5.672 -11.074 -5.515 1.00 0.00 H new ATOM 355 N TRP A 289 -3.294 -9.461 -1.965 1.00 0.00 N ATOM 356 CA TRP A 289 -3.885 -8.646 -0.914 1.00 0.00 C ATOM 357 C TRP A 289 -2.835 -7.803 -0.192 1.00 0.00 C ATOM 358 O TRP A 289 -3.177 -6.844 0.501 1.00 0.00 O ATOM 359 CB TRP A 289 -4.628 -9.529 0.087 1.00 0.00 C ATOM 360 CG TRP A 289 -6.008 -9.890 -0.362 1.00 0.00 C ATOM 361 CD1 TRP A 289 -6.450 -11.124 -0.731 1.00 0.00 C ATOM 362 CD2 TRP A 289 -7.125 -9.003 -0.501 1.00 0.00 C ATOM 363 NE1 TRP A 289 -7.774 -11.063 -1.087 1.00 0.00 N ATOM 364 CE2 TRP A 289 -8.212 -9.771 -0.955 1.00 0.00 C ATOM 365 CE3 TRP A 289 -7.314 -7.636 -0.282 1.00 0.00 C ATOM 366 CZ2 TRP A 289 -9.468 -9.218 -1.195 1.00 0.00 C ATOM 367 CZ3 TRP A 289 -8.559 -7.088 -0.522 1.00 0.00 C ATOM 368 CH2 TRP A 289 -9.622 -7.878 -0.975 1.00 0.00 C ATOM 0 H TRP A 289 -3.271 -10.459 -1.756 1.00 0.00 H new ATOM 0 HA TRP A 289 -4.592 -7.963 -1.386 1.00 0.00 H new ATOM 0 HB2 TRP A 289 -4.056 -10.442 0.252 1.00 0.00 H new ATOM 0 HB3 TRP A 289 -4.687 -9.012 1.045 1.00 0.00 H new ATOM 0 HD1 TRP A 289 -5.847 -12.020 -0.742 1.00 0.00 H new ATOM 0 HE1 TRP A 289 -8.340 -11.852 -1.399 1.00 0.00 H new ATOM 0 HE3 TRP A 289 -6.500 -7.018 0.069 1.00 0.00 H new ATOM 0 HZ2 TRP A 289 -10.290 -9.826 -1.542 1.00 0.00 H new ATOM 0 HZ3 TRP A 289 -8.715 -6.032 -0.357 1.00 0.00 H new ATOM 0 HH2 TRP A 289 -10.583 -7.419 -1.154 1.00 0.00 H new ATOM 379 N LYS A 290 -1.564 -8.159 -0.352 1.00 0.00 N ATOM 380 CA LYS A 290 -0.476 -7.378 0.229 1.00 0.00 C ATOM 381 C LYS A 290 -0.326 -6.057 -0.514 1.00 0.00 C ATOM 382 O LYS A 290 0.030 -5.037 0.078 1.00 0.00 O ATOM 383 CB LYS A 290 0.848 -8.148 0.198 1.00 0.00 C ATOM 384 CG LYS A 290 0.833 -9.442 0.999 1.00 0.00 C ATOM 385 CD LYS A 290 0.547 -9.201 2.473 1.00 0.00 C ATOM 386 CE LYS A 290 0.584 -10.503 3.257 1.00 0.00 C ATOM 387 NZ LYS A 290 0.259 -10.303 4.695 1.00 0.00 N ATOM 0 H LYS A 290 -1.262 -8.980 -0.877 1.00 0.00 H new ATOM 0 HA LYS A 290 -0.726 -7.182 1.272 1.00 0.00 H new ATOM 0 HB2 LYS A 290 1.098 -8.377 -0.838 1.00 0.00 H new ATOM 0 HB3 LYS A 290 1.639 -7.504 0.582 1.00 0.00 H new ATOM 0 HG2 LYS A 290 0.078 -10.113 0.589 1.00 0.00 H new ATOM 0 HG3 LYS A 290 1.795 -9.943 0.894 1.00 0.00 H new ATOM 0 HD2 LYS A 290 1.282 -8.506 2.880 1.00 0.00 H new ATOM 0 HD3 LYS A 290 -0.431 -8.733 2.585 1.00 0.00 H new ATOM 0 HE2 LYS A 290 -0.124 -11.208 2.821 1.00 0.00 H new ATOM 0 HE3 LYS A 290 1.574 -10.950 3.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 290 0.296 -11.217 5.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 290 0.949 -9.651 5.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 290 -0.696 -9.901 4.782 1.00 0.00 H new ATOM 401 N LYS A 291 -0.606 -6.073 -1.812 1.00 0.00 N ATOM 402 CA LYS A 291 -0.589 -4.848 -2.590 1.00 0.00 C ATOM 403 C LYS A 291 -1.794 -3.994 -2.223 1.00 0.00 C ATOM 404 O LYS A 291 -1.670 -2.787 -2.034 1.00 0.00 O ATOM 405 CB LYS A 291 -0.569 -5.129 -4.096 1.00 0.00 C ATOM 406 CG LYS A 291 -0.591 -3.859 -4.936 1.00 0.00 C ATOM 407 CD LYS A 291 -0.434 -4.147 -6.419 1.00 0.00 C ATOM 408 CE LYS A 291 -0.487 -2.867 -7.242 1.00 0.00 C ATOM 409 NZ LYS A 291 0.651 -1.953 -6.944 1.00 0.00 N ATOM 0 H LYS A 291 -0.845 -6.913 -2.340 1.00 0.00 H new ATOM 0 HA LYS A 291 0.327 -4.308 -2.352 1.00 0.00 H new ATOM 0 HB2 LYS A 291 0.323 -5.705 -4.341 1.00 0.00 H new ATOM 0 HB3 LYS A 291 -1.429 -5.746 -4.357 1.00 0.00 H new ATOM 0 HG2 LYS A 291 -1.530 -3.331 -4.768 1.00 0.00 H new ATOM 0 HG3 LYS A 291 0.210 -3.196 -4.610 1.00 0.00 H new ATOM 0 HD2 LYS A 291 0.514 -4.655 -6.594 1.00 0.00 H new ATOM 0 HD3 LYS A 291 -1.223 -4.824 -6.745 1.00 0.00 H new ATOM 0 HE2 LYS A 291 -0.479 -3.119 -8.302 1.00 0.00 H new ATOM 0 HE3 LYS A 291 -1.426 -2.350 -7.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 291 0.668 -1.181 -7.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 291 0.536 -1.556 -5.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 291 1.544 -2.483 -6.993 1.00 0.00 H new ATOM 423 N TRP A 292 -2.956 -4.630 -2.092 1.00 0.00 N ATOM 424 CA TRP A 292 -4.162 -3.927 -1.663 1.00 0.00 C ATOM 425 C TRP A 292 -3.970 -3.342 -0.269 1.00 0.00 C ATOM 426 O TRP A 292 -4.498 -2.277 0.044 1.00 0.00 O ATOM 427 CB TRP A 292 -5.380 -4.852 -1.688 1.00 0.00 C ATOM 428 CG TRP A 292 -5.843 -5.184 -3.073 1.00 0.00 C ATOM 429 CD1 TRP A 292 -5.924 -6.424 -3.637 1.00 0.00 C ATOM 430 CD2 TRP A 292 -6.284 -4.257 -4.072 1.00 0.00 C ATOM 431 NE1 TRP A 292 -6.393 -6.325 -4.925 1.00 0.00 N ATOM 432 CE2 TRP A 292 -6.620 -5.003 -5.216 1.00 0.00 C ATOM 433 CE3 TRP A 292 -6.431 -2.867 -4.109 1.00 0.00 C ATOM 434 CZ2 TRP A 292 -7.092 -4.407 -6.381 1.00 0.00 C ATOM 435 CZ3 TRP A 292 -6.899 -2.277 -5.268 1.00 0.00 C ATOM 436 CH2 TRP A 292 -7.225 -3.047 -6.389 1.00 0.00 C ATOM 0 H TRP A 292 -3.088 -5.625 -2.276 1.00 0.00 H new ATOM 0 HA TRP A 292 -4.342 -3.112 -2.364 1.00 0.00 H new ATOM 0 HB2 TRP A 292 -5.137 -5.775 -1.162 1.00 0.00 H new ATOM 0 HB3 TRP A 292 -6.197 -4.380 -1.142 1.00 0.00 H new ATOM 0 HD1 TRP A 292 -5.659 -7.347 -3.144 1.00 0.00 H new ATOM 0 HE1 TRP A 292 -6.547 -7.107 -5.561 1.00 0.00 H new ATOM 0 HE3 TRP A 292 -6.183 -2.265 -3.247 1.00 0.00 H new ATOM 0 HZ2 TRP A 292 -7.344 -4.998 -7.249 1.00 0.00 H new ATOM 0 HZ3 TRP A 292 -7.015 -1.204 -5.309 1.00 0.00 H new ATOM 0 HH2 TRP A 292 -7.589 -2.557 -7.280 1.00 0.00 H new ATOM 447 N TRP A 293 -3.219 -4.054 0.563 1.00 0.00 N ATOM 448 CA TRP A 293 -2.806 -3.552 1.860 1.00 0.00 C ATOM 449 C TRP A 293 -2.062 -2.228 1.706 1.00 0.00 C ATOM 450 O TRP A 293 -2.409 -1.233 2.341 1.00 0.00 O ATOM 451 CB TRP A 293 -1.910 -4.590 2.533 1.00 0.00 C ATOM 452 CG TRP A 293 -1.754 -4.382 3.997 1.00 0.00 C ATOM 453 CD1 TRP A 293 -2.703 -4.595 4.940 1.00 0.00 C ATOM 454 CD2 TRP A 293 -0.583 -3.937 4.685 1.00 0.00 C ATOM 455 NE1 TRP A 293 -2.202 -4.309 6.188 1.00 0.00 N ATOM 456 CE2 TRP A 293 -0.899 -3.899 6.055 1.00 0.00 C ATOM 457 CE3 TRP A 293 0.699 -3.564 4.276 1.00 0.00 C ATOM 458 CZ2 TRP A 293 0.025 -3.503 7.018 1.00 0.00 C ATOM 459 CZ3 TRP A 293 1.614 -3.173 5.232 1.00 0.00 C ATOM 460 CH2 TRP A 293 1.272 -3.144 6.589 1.00 0.00 C ATOM 0 H TRP A 293 -2.882 -4.994 0.354 1.00 0.00 H new ATOM 0 HA TRP A 293 -3.686 -3.376 2.478 1.00 0.00 H new ATOM 0 HB2 TRP A 293 -2.324 -5.583 2.358 1.00 0.00 H new ATOM 0 HB3 TRP A 293 -0.926 -4.567 2.064 1.00 0.00 H new ATOM 0 HD1 TRP A 293 -3.707 -4.939 4.740 1.00 0.00 H new ATOM 0 HE1 TRP A 293 -2.714 -4.388 7.067 1.00 0.00 H new ATOM 0 HE3 TRP A 293 0.969 -3.581 3.231 1.00 0.00 H new ATOM 0 HZ2 TRP A 293 -0.234 -3.480 8.066 1.00 0.00 H new ATOM 0 HZ3 TRP A 293 2.610 -2.885 4.928 1.00 0.00 H new ATOM 0 HH2 TRP A 293 2.010 -2.831 7.313 1.00 0.00 H new ATOM 471 N GLN A 294 -1.056 -2.222 0.838 1.00 0.00 N ATOM 472 CA GLN A 294 -0.278 -1.021 0.567 1.00 0.00 C ATOM 473 C GLN A 294 -1.172 0.082 0.007 1.00 0.00 C ATOM 474 O GLN A 294 -1.125 1.222 0.467 1.00 0.00 O ATOM 475 CB GLN A 294 0.845 -1.334 -0.425 1.00 0.00 C ATOM 476 CG GLN A 294 1.862 -0.213 -0.559 1.00 0.00 C ATOM 477 CD GLN A 294 2.581 0.078 0.743 1.00 0.00 C ATOM 478 OE1 GLN A 294 2.785 -0.950 1.554 1.00 0.00 O flip ATOM 479 NE2 GLN A 294 2.964 1.218 1.014 1.00 0.00 N flip ATOM 0 H GLN A 294 -0.760 -3.041 0.308 1.00 0.00 H new ATOM 0 HA GLN A 294 0.159 -0.675 1.504 1.00 0.00 H new ATOM 0 HB2 GLN A 294 1.357 -2.243 -0.108 1.00 0.00 H new ATOM 0 HB3 GLN A 294 0.409 -1.538 -1.403 1.00 0.00 H new ATOM 0 HG2 GLN A 294 2.593 -0.480 -1.322 1.00 0.00 H new ATOM 0 HG3 GLN A 294 1.358 0.691 -0.902 1.00 0.00 H new ATOM 0 HE21 GLN A 294 2.788 1.983 0.363 1.00 0.00 H new ATOM 0 HE22 GLN A 294 3.457 1.396 1.889 1.00 0.00 H new ATOM 488 N VAL A 295 -1.997 -0.274 -0.975 1.00 0.00 N ATOM 489 CA VAL A 295 -2.909 0.674 -1.610 1.00 0.00 C ATOM 490 C VAL A 295 -3.891 1.253 -0.592 1.00 0.00 C ATOM 491 O VAL A 295 -4.298 2.412 -0.695 1.00 0.00 O ATOM 492 CB VAL A 295 -3.688 0.015 -2.775 1.00 0.00 C ATOM 493 CG1 VAL A 295 -4.682 0.988 -3.390 1.00 0.00 C ATOM 494 CG2 VAL A 295 -2.730 -0.498 -3.838 1.00 0.00 C ATOM 0 H VAL A 295 -2.052 -1.221 -1.351 1.00 0.00 H new ATOM 0 HA VAL A 295 -2.302 1.484 -2.016 1.00 0.00 H new ATOM 0 HB VAL A 295 -4.244 -0.829 -2.367 1.00 0.00 H new ATOM 0 HG11 VAL A 295 -5.214 0.498 -4.205 1.00 0.00 H new ATOM 0 HG12 VAL A 295 -5.396 1.307 -2.631 1.00 0.00 H new ATOM 0 HG13 VAL A 295 -4.149 1.857 -3.775 1.00 0.00 H new ATOM 0 HG21 VAL A 295 -3.297 -0.957 -4.648 1.00 0.00 H new ATOM 0 HG22 VAL A 295 -2.144 0.333 -4.231 1.00 0.00 H new ATOM 0 HG23 VAL A 295 -2.061 -1.238 -3.398 1.00 0.00 H new ATOM 504 N PHE A 296 -4.256 0.452 0.404 1.00 0.00 N ATOM 505 CA PHE A 296 -5.151 0.912 1.453 1.00 0.00 C ATOM 506 C PHE A 296 -4.499 2.040 2.241 1.00 0.00 C ATOM 507 O PHE A 296 -5.089 3.099 2.429 1.00 0.00 O ATOM 508 CB PHE A 296 -5.535 -0.235 2.391 1.00 0.00 C ATOM 509 CG PHE A 296 -6.531 0.166 3.439 1.00 0.00 C ATOM 510 CD1 PHE A 296 -7.866 0.334 3.110 1.00 0.00 C ATOM 511 CD2 PHE A 296 -6.134 0.383 4.748 1.00 0.00 C ATOM 512 CE1 PHE A 296 -8.787 0.712 4.068 1.00 0.00 C ATOM 513 CE2 PHE A 296 -7.048 0.762 5.708 1.00 0.00 C ATOM 514 CZ PHE A 296 -8.378 0.925 5.369 1.00 0.00 C ATOM 0 H PHE A 296 -3.946 -0.515 0.504 1.00 0.00 H new ATOM 0 HA PHE A 296 -6.061 1.285 0.984 1.00 0.00 H new ATOM 0 HB2 PHE A 296 -5.947 -1.055 1.802 1.00 0.00 H new ATOM 0 HB3 PHE A 296 -4.637 -0.613 2.879 1.00 0.00 H new ATOM 0 HD1 PHE A 296 -8.191 0.168 2.093 1.00 0.00 H new ATOM 0 HD2 PHE A 296 -5.097 0.254 5.020 1.00 0.00 H new ATOM 0 HE1 PHE A 296 -9.825 0.841 3.799 1.00 0.00 H new ATOM 0 HE2 PHE A 296 -6.725 0.931 6.725 1.00 0.00 H new ATOM 0 HZ PHE A 296 -9.096 1.218 6.121 1.00 0.00 H new ATOM 524 N TYR A 297 -3.268 1.826 2.674 1.00 0.00 N ATOM 525 CA TYR A 297 -2.544 2.851 3.409 1.00 0.00 C ATOM 526 C TYR A 297 -2.180 4.013 2.493 1.00 0.00 C ATOM 527 O TYR A 297 -1.976 5.135 2.955 1.00 0.00 O ATOM 528 CB TYR A 297 -1.298 2.264 4.071 1.00 0.00 C ATOM 529 CG TYR A 297 -1.625 1.400 5.266 1.00 0.00 C ATOM 530 CD1 TYR A 297 -1.925 0.053 5.112 1.00 0.00 C ATOM 531 CD2 TYR A 297 -1.652 1.935 6.547 1.00 0.00 C ATOM 532 CE1 TYR A 297 -2.241 -0.735 6.201 1.00 0.00 C ATOM 533 CE2 TYR A 297 -1.970 1.154 7.640 1.00 0.00 C ATOM 534 CZ TYR A 297 -2.263 -0.180 7.461 1.00 0.00 C ATOM 535 OH TYR A 297 -2.588 -0.958 8.548 1.00 0.00 O ATOM 0 H TYR A 297 -2.751 0.958 2.531 1.00 0.00 H new ATOM 0 HA TYR A 297 -3.194 3.232 4.196 1.00 0.00 H new ATOM 0 HB2 TYR A 297 -0.748 1.672 3.340 1.00 0.00 H new ATOM 0 HB3 TYR A 297 -0.641 3.076 4.384 1.00 0.00 H new ATOM 0 HD1 TYR A 297 -1.911 -0.385 4.125 1.00 0.00 H new ATOM 0 HD2 TYR A 297 -1.420 2.980 6.691 1.00 0.00 H new ATOM 0 HE1 TYR A 297 -2.470 -1.782 6.065 1.00 0.00 H new ATOM 0 HE2 TYR A 297 -1.989 1.586 8.630 1.00 0.00 H new ATOM 0 HH TYR A 297 -2.556 -0.413 9.362 1.00 0.00 H new ATOM 545 N THR A 298 -2.123 3.744 1.195 1.00 0.00 N ATOM 546 CA THR A 298 -1.855 4.780 0.212 1.00 0.00 C ATOM 547 C THR A 298 -3.042 5.737 0.090 1.00 0.00 C ATOM 548 O THR A 298 -2.868 6.956 0.078 1.00 0.00 O ATOM 549 CB THR A 298 -1.536 4.174 -1.171 1.00 0.00 C ATOM 550 OG1 THR A 298 -0.423 3.278 -1.066 1.00 0.00 O ATOM 551 CG2 THR A 298 -1.217 5.260 -2.187 1.00 0.00 C ATOM 0 H THR A 298 -2.260 2.814 0.800 1.00 0.00 H new ATOM 0 HA THR A 298 -0.983 5.335 0.558 1.00 0.00 H new ATOM 0 HB THR A 298 -2.417 3.630 -1.512 1.00 0.00 H new ATOM 0 HG1 THR A 298 -0.726 2.422 -0.698 1.00 0.00 H new ATOM 0 HG21 THR A 298 -0.996 4.803 -3.151 1.00 0.00 H new ATOM 0 HG22 THR A 298 -2.074 5.926 -2.289 1.00 0.00 H new ATOM 0 HG23 THR A 298 -0.352 5.831 -1.850 1.00 0.00 H new ATOM 559 N VAL A 299 -4.252 5.186 0.013 1.00 0.00 N ATOM 560 CA VAL A 299 -5.446 6.014 -0.099 1.00 0.00 C ATOM 561 C VAL A 299 -5.669 6.797 1.191 1.00 0.00 C ATOM 562 O VAL A 299 -6.031 7.970 1.162 1.00 0.00 O ATOM 563 CB VAL A 299 -6.707 5.186 -0.460 1.00 0.00 C ATOM 564 CG1 VAL A 299 -7.178 4.322 0.696 1.00 0.00 C ATOM 565 CG2 VAL A 299 -7.826 6.095 -0.944 1.00 0.00 C ATOM 0 H VAL A 299 -4.428 4.181 0.026 1.00 0.00 H new ATOM 0 HA VAL A 299 -5.280 6.713 -0.918 1.00 0.00 H new ATOM 0 HB VAL A 299 -6.428 4.512 -1.270 1.00 0.00 H new ATOM 0 HG11 VAL A 299 -8.063 3.762 0.394 1.00 0.00 H new ATOM 0 HG12 VAL A 299 -6.387 3.627 0.977 1.00 0.00 H new ATOM 0 HG13 VAL A 299 -7.423 4.956 1.548 1.00 0.00 H new ATOM 0 HG21 VAL A 299 -8.701 5.494 -1.192 1.00 0.00 H new ATOM 0 HG22 VAL A 299 -8.084 6.805 -0.158 1.00 0.00 H new ATOM 0 HG23 VAL A 299 -7.496 6.638 -1.829 1.00 0.00 H new ATOM 575 N VAL A 300 -5.423 6.140 2.317 1.00 0.00 N ATOM 576 CA VAL A 300 -5.498 6.791 3.621 1.00 0.00 C ATOM 577 C VAL A 300 -4.496 7.940 3.699 1.00 0.00 C ATOM 578 O VAL A 300 -4.826 9.040 4.143 1.00 0.00 O ATOM 579 CB VAL A 300 -5.235 5.794 4.774 1.00 0.00 C ATOM 580 CG1 VAL A 300 -5.194 6.508 6.115 1.00 0.00 C ATOM 581 CG2 VAL A 300 -6.297 4.703 4.788 1.00 0.00 C ATOM 0 H VAL A 300 -5.169 5.153 2.355 1.00 0.00 H new ATOM 0 HA VAL A 300 -6.510 7.181 3.733 1.00 0.00 H new ATOM 0 HB VAL A 300 -4.262 5.333 4.605 1.00 0.00 H new ATOM 0 HG11 VAL A 300 -5.008 5.783 6.908 1.00 0.00 H new ATOM 0 HG12 VAL A 300 -4.396 7.251 6.108 1.00 0.00 H new ATOM 0 HG13 VAL A 300 -6.149 7.003 6.293 1.00 0.00 H new ATOM 0 HG21 VAL A 300 -6.096 4.010 5.605 1.00 0.00 H new ATOM 0 HG22 VAL A 300 -7.280 5.154 4.927 1.00 0.00 H new ATOM 0 HG23 VAL A 300 -6.276 4.163 3.841 1.00 0.00 H new ATOM 591 N ASP A 301 -3.276 7.677 3.240 1.00 0.00 N ATOM 592 CA ASP A 301 -2.222 8.685 3.221 1.00 0.00 C ATOM 593 C ASP A 301 -2.612 9.861 2.336 1.00 0.00 C ATOM 594 O ASP A 301 -2.516 11.014 2.749 1.00 0.00 O ATOM 595 CB ASP A 301 -0.909 8.074 2.724 1.00 0.00 C ATOM 596 CG ASP A 301 0.203 9.095 2.596 1.00 0.00 C ATOM 597 OD1 ASP A 301 0.821 9.444 3.627 1.00 0.00 O ATOM 598 OD2 ASP A 301 0.475 9.540 1.462 1.00 0.00 O ATOM 0 H ASP A 301 -2.992 6.768 2.874 1.00 0.00 H new ATOM 0 HA ASP A 301 -2.084 9.048 4.240 1.00 0.00 H new ATOM 0 HB2 ASP A 301 -0.597 7.288 3.411 1.00 0.00 H new ATOM 0 HB3 ASP A 301 -1.077 7.603 1.755 1.00 0.00 H new ATOM 603 N TYR A 302 -3.069 9.555 1.126 1.00 0.00 N ATOM 604 CA TYR A 302 -3.497 10.579 0.182 1.00 0.00 C ATOM 605 C TYR A 302 -4.588 11.458 0.786 1.00 0.00 C ATOM 606 O TYR A 302 -4.510 12.686 0.721 1.00 0.00 O ATOM 607 CB TYR A 302 -3.992 9.928 -1.115 1.00 0.00 C ATOM 608 CG TYR A 302 -4.606 10.903 -2.096 1.00 0.00 C ATOM 609 CD1 TYR A 302 -3.812 11.708 -2.905 1.00 0.00 C ATOM 610 CD2 TYR A 302 -5.984 11.019 -2.211 1.00 0.00 C ATOM 611 CE1 TYR A 302 -4.379 12.603 -3.795 1.00 0.00 C ATOM 612 CE2 TYR A 302 -6.554 11.906 -3.100 1.00 0.00 C ATOM 613 CZ TYR A 302 -5.750 12.695 -3.889 1.00 0.00 C ATOM 614 OH TYR A 302 -6.323 13.588 -4.769 1.00 0.00 O ATOM 0 H TYR A 302 -3.152 8.601 0.776 1.00 0.00 H new ATOM 0 HA TYR A 302 -2.640 11.213 -0.046 1.00 0.00 H new ATOM 0 HB2 TYR A 302 -3.156 9.421 -1.597 1.00 0.00 H new ATOM 0 HB3 TYR A 302 -4.729 9.164 -0.868 1.00 0.00 H new ATOM 0 HD1 TYR A 302 -2.737 11.634 -2.838 1.00 0.00 H new ATOM 0 HD2 TYR A 302 -6.621 10.404 -1.593 1.00 0.00 H new ATOM 0 HE1 TYR A 302 -3.750 13.226 -4.413 1.00 0.00 H new ATOM 0 HE2 TYR A 302 -7.629 11.981 -3.176 1.00 0.00 H new ATOM 0 HH TYR A 302 -7.299 13.524 -4.710 1.00 0.00 H new ATOM 624 N VAL A 303 -5.596 10.827 1.381 1.00 0.00 N ATOM 625 CA VAL A 303 -6.682 11.557 2.022 1.00 0.00 C ATOM 626 C VAL A 303 -6.148 12.414 3.167 1.00 0.00 C ATOM 627 O VAL A 303 -6.492 13.585 3.288 1.00 0.00 O ATOM 628 CB VAL A 303 -7.781 10.605 2.546 1.00 0.00 C ATOM 629 CG1 VAL A 303 -8.826 11.362 3.353 1.00 0.00 C ATOM 630 CG2 VAL A 303 -8.443 9.871 1.391 1.00 0.00 C ATOM 0 H VAL A 303 -5.682 9.812 1.432 1.00 0.00 H new ATOM 0 HA VAL A 303 -7.129 12.203 1.267 1.00 0.00 H new ATOM 0 HB VAL A 303 -7.306 9.876 3.203 1.00 0.00 H new ATOM 0 HG11 VAL A 303 -9.586 10.666 3.708 1.00 0.00 H new ATOM 0 HG12 VAL A 303 -8.348 11.844 4.206 1.00 0.00 H new ATOM 0 HG13 VAL A 303 -9.294 12.119 2.724 1.00 0.00 H new ATOM 0 HG21 VAL A 303 -9.214 9.205 1.778 1.00 0.00 H new ATOM 0 HG22 VAL A 303 -8.895 10.594 0.712 1.00 0.00 H new ATOM 0 HG23 VAL A 303 -7.695 9.287 0.854 1.00 0.00 H new ATOM 640 N ASN A 304 -5.283 11.830 3.984 1.00 0.00 N ATOM 641 CA ASN A 304 -4.681 12.546 5.105 1.00 0.00 C ATOM 642 C ASN A 304 -3.933 13.788 4.618 1.00 0.00 C ATOM 643 O ASN A 304 -4.039 14.869 5.202 1.00 0.00 O ATOM 644 CB ASN A 304 -3.716 11.623 5.855 1.00 0.00 C ATOM 645 CG ASN A 304 -3.088 12.284 7.067 1.00 0.00 C ATOM 646 OD1 ASN A 304 -3.715 13.097 7.748 1.00 0.00 O ATOM 647 ND2 ASN A 304 -1.841 11.940 7.343 1.00 0.00 N ATOM 0 H ASN A 304 -4.980 10.860 3.893 1.00 0.00 H new ATOM 0 HA ASN A 304 -5.478 12.863 5.778 1.00 0.00 H new ATOM 0 HB2 ASN A 304 -4.251 10.728 6.172 1.00 0.00 H new ATOM 0 HB3 ASN A 304 -2.928 11.300 5.175 1.00 0.00 H new ATOM 0 HD21 ASN A 304 -1.364 12.352 8.145 1.00 0.00 H new ATOM 0 HD22 ASN A 304 -1.357 11.263 6.754 1.00 0.00 H new ATOM 654 N GLN A 305 -3.197 13.628 3.527 1.00 0.00 N ATOM 655 CA GLN A 305 -2.363 14.698 2.998 1.00 0.00 C ATOM 656 C GLN A 305 -3.184 15.821 2.376 1.00 0.00 C ATOM 657 O GLN A 305 -2.893 16.997 2.598 1.00 0.00 O ATOM 658 CB GLN A 305 -1.375 14.143 1.977 1.00 0.00 C ATOM 659 CG GLN A 305 -0.335 13.215 2.582 1.00 0.00 C ATOM 660 CD GLN A 305 0.531 13.897 3.620 1.00 0.00 C ATOM 661 OE1 GLN A 305 1.562 14.485 3.296 1.00 0.00 O ATOM 662 NE2 GLN A 305 0.131 13.810 4.878 1.00 0.00 N ATOM 0 H GLN A 305 -3.161 12.762 2.989 1.00 0.00 H new ATOM 0 HA GLN A 305 -1.817 15.124 3.839 1.00 0.00 H new ATOM 0 HB2 GLN A 305 -1.926 13.605 1.206 1.00 0.00 H new ATOM 0 HB3 GLN A 305 -0.868 14.973 1.486 1.00 0.00 H new ATOM 0 HG2 GLN A 305 -0.838 12.363 3.039 1.00 0.00 H new ATOM 0 HG3 GLN A 305 0.300 12.822 1.788 1.00 0.00 H new ATOM 0 HE21 GLN A 305 -0.730 13.314 5.106 1.00 0.00 H new ATOM 0 HE22 GLN A 305 0.684 14.239 5.620 1.00 0.00 H new ATOM 671 N ILE A 306 -4.210 15.469 1.606 1.00 0.00 N ATOM 672 CA ILE A 306 -5.025 16.478 0.936 1.00 0.00 C ATOM 673 C ILE A 306 -5.823 17.303 1.935 1.00 0.00 C ATOM 674 O ILE A 306 -6.251 18.412 1.628 1.00 0.00 O ATOM 675 CB ILE A 306 -5.993 15.869 -0.096 1.00 0.00 C ATOM 676 CG1 ILE A 306 -6.875 14.799 0.543 1.00 0.00 C ATOM 677 CG2 ILE A 306 -5.219 15.304 -1.275 1.00 0.00 C ATOM 678 CD1 ILE A 306 -7.906 14.214 -0.399 1.00 0.00 C ATOM 0 H ILE A 306 -4.495 14.505 1.432 1.00 0.00 H new ATOM 0 HA ILE A 306 -4.321 17.122 0.409 1.00 0.00 H new ATOM 0 HB ILE A 306 -6.648 16.660 -0.461 1.00 0.00 H new ATOM 0 HG12 ILE A 306 -6.241 13.995 0.918 1.00 0.00 H new ATOM 0 HG13 ILE A 306 -7.386 15.229 1.404 1.00 0.00 H new ATOM 0 HG21 ILE A 306 -5.916 14.877 -1.996 1.00 0.00 H new ATOM 0 HG22 ILE A 306 -4.647 16.101 -1.751 1.00 0.00 H new ATOM 0 HG23 ILE A 306 -4.538 14.528 -0.925 1.00 0.00 H new ATOM 0 HD11 ILE A 306 -8.494 13.462 0.127 1.00 0.00 H new ATOM 0 HD12 ILE A 306 -8.565 15.006 -0.754 1.00 0.00 H new ATOM 0 HD13 ILE A 306 -7.402 13.753 -1.248 1.00 0.00 H new ATOM 690 N ILE A 307 -6.014 16.762 3.130 1.00 0.00 N ATOM 691 CA ILE A 307 -6.704 17.488 4.193 1.00 0.00 C ATOM 692 C ILE A 307 -5.793 18.572 4.758 1.00 0.00 C ATOM 693 O ILE A 307 -6.227 19.700 5.007 1.00 0.00 O ATOM 694 CB ILE A 307 -7.169 16.553 5.336 1.00 0.00 C ATOM 695 CG1 ILE A 307 -8.168 15.522 4.811 1.00 0.00 C ATOM 696 CG2 ILE A 307 -7.799 17.358 6.465 1.00 0.00 C ATOM 697 CD1 ILE A 307 -8.584 14.495 5.844 1.00 0.00 C ATOM 0 H ILE A 307 -5.703 15.826 3.390 1.00 0.00 H new ATOM 0 HA ILE A 307 -7.593 17.939 3.753 1.00 0.00 H new ATOM 0 HB ILE A 307 -6.295 16.031 5.724 1.00 0.00 H new ATOM 0 HG12 ILE A 307 -9.056 16.041 4.450 1.00 0.00 H new ATOM 0 HG13 ILE A 307 -7.730 15.007 3.956 1.00 0.00 H new ATOM 0 HG21 ILE A 307 -8.119 16.683 7.259 1.00 0.00 H new ATOM 0 HG22 ILE A 307 -7.068 18.063 6.861 1.00 0.00 H new ATOM 0 HG23 ILE A 307 -8.661 17.905 6.084 1.00 0.00 H new ATOM 0 HD11 ILE A 307 -9.293 13.798 5.399 1.00 0.00 H new ATOM 0 HD12 ILE A 307 -7.706 13.949 6.188 1.00 0.00 H new ATOM 0 HD13 ILE A 307 -9.053 14.999 6.690 1.00 0.00 H new ATOM 709 N GLN A 308 -4.523 18.227 4.942 1.00 0.00 N ATOM 710 CA GLN A 308 -3.530 19.184 5.414 1.00 0.00 C ATOM 711 C GLN A 308 -3.307 20.265 4.360 1.00 0.00 C ATOM 712 O GLN A 308 -3.124 21.436 4.681 1.00 0.00 O ATOM 713 CB GLN A 308 -2.207 18.479 5.731 1.00 0.00 C ATOM 714 CG GLN A 308 -2.323 17.415 6.811 1.00 0.00 C ATOM 715 CD GLN A 308 -0.989 16.776 7.160 1.00 0.00 C ATOM 716 OE1 GLN A 308 -0.086 16.706 6.194 1.00 0.00 O flip ATOM 717 NE2 GLN A 308 -0.771 16.344 8.295 1.00 0.00 N flip ATOM 0 H GLN A 308 -4.157 17.290 4.771 1.00 0.00 H new ATOM 0 HA GLN A 308 -3.902 19.646 6.328 1.00 0.00 H new ATOM 0 HB2 GLN A 308 -1.824 18.019 4.820 1.00 0.00 H new ATOM 0 HB3 GLN A 308 -1.475 19.223 6.044 1.00 0.00 H new ATOM 0 HG2 GLN A 308 -2.752 17.861 7.708 1.00 0.00 H new ATOM 0 HG3 GLN A 308 -3.014 16.641 6.478 1.00 0.00 H new ATOM 0 HE21 GLN A 308 -1.490 16.415 9.015 1.00 0.00 H new ATOM 0 HE22 GLN A 308 0.129 15.916 8.514 1.00 0.00 H new ATOM 726 N LEU A 309 -3.335 19.853 3.098 1.00 0.00 N ATOM 727 CA LEU A 309 -3.183 20.766 1.980 1.00 0.00 C ATOM 728 C LEU A 309 -4.417 21.650 1.822 1.00 0.00 C ATOM 729 O LEU A 309 -4.311 22.824 1.462 1.00 0.00 O ATOM 730 CB LEU A 309 -2.951 19.963 0.702 1.00 0.00 C ATOM 731 CG LEU A 309 -1.626 19.208 0.631 1.00 0.00 C ATOM 732 CD1 LEU A 309 -1.531 18.427 -0.669 1.00 0.00 C ATOM 733 CD2 LEU A 309 -0.452 20.167 0.764 1.00 0.00 C ATOM 0 H LEU A 309 -3.464 18.879 2.825 1.00 0.00 H new ATOM 0 HA LEU A 309 -2.327 21.413 2.171 1.00 0.00 H new ATOM 0 HB2 LEU A 309 -3.764 19.246 0.592 1.00 0.00 H new ATOM 0 HB3 LEU A 309 -3.008 20.642 -0.148 1.00 0.00 H new ATOM 0 HG LEU A 309 -1.587 18.504 1.462 1.00 0.00 H new ATOM 0 HD11 LEU A 309 -0.581 17.894 -0.705 1.00 0.00 H new ATOM 0 HD12 LEU A 309 -2.351 17.711 -0.724 1.00 0.00 H new ATOM 0 HD13 LEU A 309 -1.593 19.115 -1.512 1.00 0.00 H new ATOM 0 HD21 LEU A 309 0.482 19.608 0.711 1.00 0.00 H new ATOM 0 HD22 LEU A 309 -0.485 20.897 -0.045 1.00 0.00 H new ATOM 0 HD23 LEU A 309 -0.511 20.684 1.722 1.00 0.00 H new