USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=5 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 Set 1.1: A 304 ASN : amide:sc= 0.175 X(o=-0.5,f=-0.047) USER MOD Set 1.2: A 308 GLN : amide:sc= -0.679 X(o=-0.5,f=-0.047) USER MOD Set 2.1: A 290 LYS NZ :NH3+ -173:sc= 0.146 (180deg=-0.228) USER MOD Set 2.2: A 294 GLN : amide:sc= -0.0639 K(o=0.082,f=-2.4!) USER MOD Single : A 288 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 291 LYS NZ :NH3+ 166:sc= -0.0414 (180deg=-0.273) USER MOD Single : A 297 TYR OH : rot 180:sc= 0 USER MOD Single : A 298 THR OG1 : rot 80:sc= 1.25 USER MOD Single : A 302 TYR OH : rot 180:sc= 0 USER MOD Single : A 305 GLN : amide:sc= 1.17 K(o=1.2,f=-0.92) USER MOD ----------------------------------------------------------------- ATOM 341 N ASN A 288 -1.243 -10.714 -3.458 1.00 0.00 N ATOM 342 CA ASN A 288 -1.968 -9.616 -4.084 1.00 0.00 C ATOM 343 C ASN A 288 -2.673 -8.772 -3.034 1.00 0.00 C ATOM 344 O ASN A 288 -2.647 -7.545 -3.096 1.00 0.00 O ATOM 345 CB ASN A 288 -2.979 -10.137 -5.109 1.00 0.00 C ATOM 346 CG ASN A 288 -2.332 -10.490 -6.436 1.00 0.00 C ATOM 347 OD1 ASN A 288 -2.201 -9.640 -7.317 1.00 0.00 O ATOM 348 ND2 ASN A 288 -1.923 -11.740 -6.593 1.00 0.00 N ATOM 0 HA ASN A 288 -1.243 -8.992 -4.606 1.00 0.00 H new ATOM 0 HB2 ASN A 288 -3.479 -11.018 -4.706 1.00 0.00 H new ATOM 0 HB3 ASN A 288 -3.748 -9.382 -5.273 1.00 0.00 H new ATOM 0 HD21 ASN A 288 -1.482 -12.026 -7.467 1.00 0.00 H new ATOM 0 HD22 ASN A 288 -2.049 -12.416 -5.840 1.00 0.00 H new ATOM 355 N TRP A 289 -3.282 -9.433 -2.058 1.00 0.00 N ATOM 356 CA TRP A 289 -3.980 -8.735 -0.986 1.00 0.00 C ATOM 357 C TRP A 289 -3.021 -7.921 -0.134 1.00 0.00 C ATOM 358 O TRP A 289 -3.389 -6.865 0.375 1.00 0.00 O ATOM 359 CB TRP A 289 -4.773 -9.711 -0.121 1.00 0.00 C ATOM 360 CG TRP A 289 -6.142 -9.969 -0.666 1.00 0.00 C ATOM 361 CD1 TRP A 289 -6.517 -10.981 -1.495 1.00 0.00 C ATOM 362 CD2 TRP A 289 -7.316 -9.182 -0.436 1.00 0.00 C ATOM 363 NE1 TRP A 289 -7.855 -10.884 -1.784 1.00 0.00 N ATOM 364 CE2 TRP A 289 -8.368 -9.785 -1.149 1.00 0.00 C ATOM 365 CE3 TRP A 289 -7.580 -8.028 0.307 1.00 0.00 C ATOM 366 CZ2 TRP A 289 -9.662 -9.274 -1.142 1.00 0.00 C ATOM 367 CZ3 TRP A 289 -8.866 -7.520 0.312 1.00 0.00 C ATOM 368 CH2 TRP A 289 -9.893 -8.144 -0.408 1.00 0.00 C ATOM 0 H TRP A 289 -3.307 -10.450 -1.986 1.00 0.00 H new ATOM 0 HA TRP A 289 -4.682 -8.043 -1.452 1.00 0.00 H new ATOM 0 HB2 TRP A 289 -4.230 -10.653 -0.049 1.00 0.00 H new ATOM 0 HB3 TRP A 289 -4.856 -9.312 0.890 1.00 0.00 H new ATOM 0 HD1 TRP A 289 -5.857 -11.749 -1.871 1.00 0.00 H new ATOM 0 HE1 TRP A 289 -8.382 -11.526 -2.376 1.00 0.00 H new ATOM 0 HE3 TRP A 289 -6.794 -7.542 0.867 1.00 0.00 H new ATOM 0 HZ2 TRP A 289 -10.456 -9.753 -1.697 1.00 0.00 H new ATOM 0 HZ3 TRP A 289 -9.082 -6.627 0.880 1.00 0.00 H new ATOM 0 HH2 TRP A 289 -10.888 -7.724 -0.383 1.00 0.00 H new ATOM 379 N LYS A 290 -1.792 -8.400 0.012 1.00 0.00 N ATOM 380 CA LYS A 290 -0.772 -7.636 0.709 1.00 0.00 C ATOM 381 C LYS A 290 -0.537 -6.319 -0.018 1.00 0.00 C ATOM 382 O LYS A 290 -0.444 -5.261 0.603 1.00 0.00 O ATOM 383 CB LYS A 290 0.533 -8.428 0.813 1.00 0.00 C ATOM 384 CG LYS A 290 1.612 -7.706 1.602 1.00 0.00 C ATOM 385 CD LYS A 290 2.883 -8.529 1.701 1.00 0.00 C ATOM 386 CE LYS A 290 3.967 -7.785 2.464 1.00 0.00 C ATOM 387 NZ LYS A 290 4.385 -6.537 1.769 1.00 0.00 N ATOM 0 H LYS A 290 -1.482 -9.306 -0.340 1.00 0.00 H new ATOM 0 HA LYS A 290 -1.119 -7.433 1.722 1.00 0.00 H new ATOM 0 HB2 LYS A 290 0.330 -9.390 1.284 1.00 0.00 H new ATOM 0 HB3 LYS A 290 0.904 -8.637 -0.190 1.00 0.00 H new ATOM 0 HG2 LYS A 290 1.833 -6.751 1.125 1.00 0.00 H new ATOM 0 HG3 LYS A 290 1.243 -7.484 2.604 1.00 0.00 H new ATOM 0 HD2 LYS A 290 2.668 -9.474 2.200 1.00 0.00 H new ATOM 0 HD3 LYS A 290 3.241 -8.771 0.700 1.00 0.00 H new ATOM 0 HE2 LYS A 290 3.604 -7.539 3.462 1.00 0.00 H new ATOM 0 HE3 LYS A 290 4.832 -8.436 2.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 290 5.204 -6.124 2.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 290 4.644 -6.757 0.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 290 3.599 -5.856 1.775 1.00 0.00 H new ATOM 401 N LYS A 291 -0.480 -6.390 -1.344 1.00 0.00 N ATOM 402 CA LYS A 291 -0.317 -5.200 -2.169 1.00 0.00 C ATOM 403 C LYS A 291 -1.502 -4.263 -1.980 1.00 0.00 C ATOM 404 O LYS A 291 -1.337 -3.043 -1.915 1.00 0.00 O ATOM 405 CB LYS A 291 -0.186 -5.579 -3.646 1.00 0.00 C ATOM 406 CG LYS A 291 0.979 -6.509 -3.931 1.00 0.00 C ATOM 407 CD LYS A 291 1.103 -6.828 -5.414 1.00 0.00 C ATOM 408 CE LYS A 291 1.479 -5.600 -6.232 1.00 0.00 C ATOM 409 NZ LYS A 291 2.794 -5.035 -5.825 1.00 0.00 N ATOM 0 H LYS A 291 -0.545 -7.261 -1.870 1.00 0.00 H new ATOM 0 HA LYS A 291 0.595 -4.691 -1.858 1.00 0.00 H new ATOM 0 HB2 LYS A 291 -1.110 -6.056 -3.974 1.00 0.00 H new ATOM 0 HB3 LYS A 291 -0.069 -4.671 -4.237 1.00 0.00 H new ATOM 0 HG2 LYS A 291 1.903 -6.050 -3.580 1.00 0.00 H new ATOM 0 HG3 LYS A 291 0.850 -7.435 -3.370 1.00 0.00 H new ATOM 0 HD2 LYS A 291 1.856 -7.603 -5.556 1.00 0.00 H new ATOM 0 HD3 LYS A 291 0.158 -7.231 -5.778 1.00 0.00 H new ATOM 0 HE2 LYS A 291 1.511 -5.865 -7.289 1.00 0.00 H new ATOM 0 HE3 LYS A 291 0.707 -4.839 -6.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 291 3.120 -4.361 -6.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 291 2.694 -4.545 -4.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 291 3.488 -5.804 -5.730 1.00 0.00 H new ATOM 423 N TRP A 292 -2.694 -4.842 -1.874 1.00 0.00 N ATOM 424 CA TRP A 292 -3.908 -4.067 -1.667 1.00 0.00 C ATOM 425 C TRP A 292 -3.914 -3.411 -0.291 1.00 0.00 C ATOM 426 O TRP A 292 -4.469 -2.326 -0.125 1.00 0.00 O ATOM 427 CB TRP A 292 -5.159 -4.933 -1.856 1.00 0.00 C ATOM 428 CG TRP A 292 -5.355 -5.393 -3.272 1.00 0.00 C ATOM 429 CD1 TRP A 292 -5.544 -6.675 -3.703 1.00 0.00 C ATOM 430 CD2 TRP A 292 -5.371 -4.571 -4.445 1.00 0.00 C ATOM 431 NE1 TRP A 292 -5.673 -6.699 -5.069 1.00 0.00 N ATOM 432 CE2 TRP A 292 -5.571 -5.422 -5.547 1.00 0.00 C ATOM 433 CE3 TRP A 292 -5.237 -3.198 -4.672 1.00 0.00 C ATOM 434 CZ2 TRP A 292 -5.638 -4.944 -6.853 1.00 0.00 C ATOM 435 CZ3 TRP A 292 -5.304 -2.728 -5.967 1.00 0.00 C ATOM 436 CH2 TRP A 292 -5.503 -3.599 -7.043 1.00 0.00 C ATOM 0 H TRP A 292 -2.843 -5.850 -1.929 1.00 0.00 H new ATOM 0 HA TRP A 292 -3.925 -3.279 -2.420 1.00 0.00 H new ATOM 0 HB2 TRP A 292 -5.091 -5.804 -1.204 1.00 0.00 H new ATOM 0 HB3 TRP A 292 -6.035 -4.367 -1.541 1.00 0.00 H new ATOM 0 HD1 TRP A 292 -5.586 -7.543 -3.062 1.00 0.00 H new ATOM 0 HE1 TRP A 292 -5.821 -7.534 -5.636 1.00 0.00 H new ATOM 0 HE3 TRP A 292 -5.084 -2.517 -3.848 1.00 0.00 H new ATOM 0 HZ2 TRP A 292 -5.791 -5.614 -7.686 1.00 0.00 H new ATOM 0 HZ3 TRP A 292 -5.201 -1.669 -6.153 1.00 0.00 H new ATOM 0 HH2 TRP A 292 -5.551 -3.199 -8.045 1.00 0.00 H new ATOM 447 N TRP A 293 -3.300 -4.061 0.694 1.00 0.00 N ATOM 448 CA TRP A 293 -3.144 -3.454 2.012 1.00 0.00 C ATOM 449 C TRP A 293 -2.275 -2.206 1.912 1.00 0.00 C ATOM 450 O TRP A 293 -2.596 -1.168 2.488 1.00 0.00 O ATOM 451 CB TRP A 293 -2.533 -4.439 3.013 1.00 0.00 C ATOM 452 CG TRP A 293 -3.425 -5.598 3.342 1.00 0.00 C ATOM 453 CD1 TRP A 293 -4.792 -5.606 3.352 1.00 0.00 C ATOM 454 CD2 TRP A 293 -3.014 -6.916 3.725 1.00 0.00 C ATOM 455 NE1 TRP A 293 -5.252 -6.848 3.708 1.00 0.00 N ATOM 456 CE2 TRP A 293 -4.181 -7.670 3.942 1.00 0.00 C ATOM 457 CE3 TRP A 293 -1.772 -7.534 3.900 1.00 0.00 C ATOM 458 CZ2 TRP A 293 -4.144 -9.008 4.326 1.00 0.00 C ATOM 459 CZ3 TRP A 293 -1.735 -8.861 4.283 1.00 0.00 C ATOM 460 CH2 TRP A 293 -2.915 -9.586 4.490 1.00 0.00 C ATOM 0 H TRP A 293 -2.906 -4.998 0.606 1.00 0.00 H new ATOM 0 HA TRP A 293 -4.134 -3.178 2.374 1.00 0.00 H new ATOM 0 HB2 TRP A 293 -1.594 -4.818 2.609 1.00 0.00 H new ATOM 0 HB3 TRP A 293 -2.292 -3.906 3.932 1.00 0.00 H new ATOM 0 HD1 TRP A 293 -5.418 -4.759 3.114 1.00 0.00 H new ATOM 0 HE1 TRP A 293 -6.233 -7.116 3.786 1.00 0.00 H new ATOM 0 HE3 TRP A 293 -0.857 -6.983 3.739 1.00 0.00 H new ATOM 0 HZ2 TRP A 293 -5.052 -9.569 4.488 1.00 0.00 H new ATOM 0 HZ3 TRP A 293 -0.781 -9.347 4.425 1.00 0.00 H new ATOM 0 HH2 TRP A 293 -2.854 -10.623 4.785 1.00 0.00 H new ATOM 471 N GLN A 294 -1.183 -2.311 1.161 1.00 0.00 N ATOM 472 CA GLN A 294 -0.323 -1.161 0.906 1.00 0.00 C ATOM 473 C GLN A 294 -1.097 -0.067 0.177 1.00 0.00 C ATOM 474 O GLN A 294 -0.970 1.116 0.500 1.00 0.00 O ATOM 475 CB GLN A 294 0.913 -1.565 0.094 1.00 0.00 C ATOM 476 CG GLN A 294 2.102 -2.005 0.941 1.00 0.00 C ATOM 477 CD GLN A 294 1.853 -3.284 1.716 1.00 0.00 C ATOM 478 OE1 GLN A 294 2.145 -4.380 1.238 1.00 0.00 O ATOM 479 NE2 GLN A 294 1.311 -3.155 2.916 1.00 0.00 N ATOM 0 H GLN A 294 -0.874 -3.177 0.720 1.00 0.00 H new ATOM 0 HA GLN A 294 0.013 -0.774 1.868 1.00 0.00 H new ATOM 0 HB2 GLN A 294 0.641 -2.377 -0.580 1.00 0.00 H new ATOM 0 HB3 GLN A 294 1.216 -0.723 -0.528 1.00 0.00 H new ATOM 0 HG2 GLN A 294 2.967 -2.145 0.293 1.00 0.00 H new ATOM 0 HG3 GLN A 294 2.354 -1.208 1.641 1.00 0.00 H new ATOM 0 HE21 GLN A 294 1.084 -2.228 3.276 1.00 0.00 H new ATOM 0 HE22 GLN A 294 1.120 -3.982 3.481 1.00 0.00 H new ATOM 488 N VAL A 295 -1.915 -0.472 -0.793 1.00 0.00 N ATOM 489 CA VAL A 295 -2.772 0.462 -1.512 1.00 0.00 C ATOM 490 C VAL A 295 -3.733 1.149 -0.548 1.00 0.00 C ATOM 491 O VAL A 295 -3.891 2.367 -0.584 1.00 0.00 O ATOM 492 CB VAL A 295 -3.583 -0.243 -2.621 1.00 0.00 C ATOM 493 CG1 VAL A 295 -4.554 0.724 -3.280 1.00 0.00 C ATOM 494 CG2 VAL A 295 -2.658 -0.849 -3.662 1.00 0.00 C ATOM 0 H VAL A 295 -2.001 -1.442 -1.097 1.00 0.00 H new ATOM 0 HA VAL A 295 -2.122 1.203 -1.978 1.00 0.00 H new ATOM 0 HB VAL A 295 -4.157 -1.046 -2.157 1.00 0.00 H new ATOM 0 HG11 VAL A 295 -5.114 0.204 -4.058 1.00 0.00 H new ATOM 0 HG12 VAL A 295 -5.246 1.111 -2.532 1.00 0.00 H new ATOM 0 HG13 VAL A 295 -3.999 1.551 -3.723 1.00 0.00 H new ATOM 0 HG21 VAL A 295 -3.251 -1.340 -4.433 1.00 0.00 H new ATOM 0 HG22 VAL A 295 -2.054 -0.062 -4.114 1.00 0.00 H new ATOM 0 HG23 VAL A 295 -2.004 -1.580 -3.186 1.00 0.00 H new ATOM 504 N PHE A 296 -4.346 0.354 0.323 1.00 0.00 N ATOM 505 CA PHE A 296 -5.296 0.856 1.311 1.00 0.00 C ATOM 506 C PHE A 296 -4.681 1.988 2.128 1.00 0.00 C ATOM 507 O PHE A 296 -5.251 3.075 2.225 1.00 0.00 O ATOM 508 CB PHE A 296 -5.741 -0.285 2.233 1.00 0.00 C ATOM 509 CG PHE A 296 -6.782 0.108 3.245 1.00 0.00 C ATOM 510 CD1 PHE A 296 -8.123 0.144 2.898 1.00 0.00 C ATOM 511 CD2 PHE A 296 -6.421 0.430 4.544 1.00 0.00 C ATOM 512 CE1 PHE A 296 -9.084 0.497 3.826 1.00 0.00 C ATOM 513 CE2 PHE A 296 -7.378 0.785 5.474 1.00 0.00 C ATOM 514 CZ PHE A 296 -8.712 0.818 5.115 1.00 0.00 C ATOM 0 H PHE A 296 -4.199 -0.655 0.364 1.00 0.00 H new ATOM 0 HA PHE A 296 -6.166 1.251 0.787 1.00 0.00 H new ATOM 0 HB2 PHE A 296 -6.133 -1.098 1.622 1.00 0.00 H new ATOM 0 HB3 PHE A 296 -4.869 -0.673 2.758 1.00 0.00 H new ATOM 0 HD1 PHE A 296 -8.421 -0.107 1.891 1.00 0.00 H new ATOM 0 HD2 PHE A 296 -5.380 0.403 4.832 1.00 0.00 H new ATOM 0 HE1 PHE A 296 -10.126 0.522 3.542 1.00 0.00 H new ATOM 0 HE2 PHE A 296 -7.084 1.037 6.482 1.00 0.00 H new ATOM 0 HZ PHE A 296 -9.462 1.094 5.842 1.00 0.00 H new ATOM 524 N TYR A 297 -3.503 1.739 2.690 1.00 0.00 N ATOM 525 CA TYR A 297 -2.815 2.749 3.486 1.00 0.00 C ATOM 526 C TYR A 297 -2.450 3.964 2.641 1.00 0.00 C ATOM 527 O TYR A 297 -2.526 5.096 3.111 1.00 0.00 O ATOM 528 CB TYR A 297 -1.563 2.165 4.140 1.00 0.00 C ATOM 529 CG TYR A 297 -1.857 1.318 5.357 1.00 0.00 C ATOM 530 CD1 TYR A 297 -2.185 -0.024 5.232 1.00 0.00 C ATOM 531 CD2 TYR A 297 -1.809 1.866 6.631 1.00 0.00 C ATOM 532 CE1 TYR A 297 -2.457 -0.798 6.344 1.00 0.00 C ATOM 533 CE2 TYR A 297 -2.078 1.101 7.748 1.00 0.00 C ATOM 534 CZ TYR A 297 -2.403 -0.231 7.599 1.00 0.00 C ATOM 535 OH TYR A 297 -2.673 -0.998 8.709 1.00 0.00 O ATOM 0 H TYR A 297 -3.007 0.851 2.610 1.00 0.00 H new ATOM 0 HA TYR A 297 -3.499 3.073 4.270 1.00 0.00 H new ATOM 0 HB2 TYR A 297 -1.028 1.561 3.407 1.00 0.00 H new ATOM 0 HB3 TYR A 297 -0.899 2.980 4.427 1.00 0.00 H new ATOM 0 HD1 TYR A 297 -2.228 -0.471 4.250 1.00 0.00 H new ATOM 0 HD2 TYR A 297 -1.557 2.909 6.751 1.00 0.00 H new ATOM 0 HE1 TYR A 297 -2.711 -1.842 6.230 1.00 0.00 H new ATOM 0 HE2 TYR A 297 -2.034 1.543 8.733 1.00 0.00 H new ATOM 0 HH TYR A 297 -2.590 -0.447 9.515 1.00 0.00 H new ATOM 545 N THR A 298 -2.077 3.721 1.392 1.00 0.00 N ATOM 546 CA THR A 298 -1.734 4.796 0.470 1.00 0.00 C ATOM 547 C THR A 298 -2.952 5.681 0.190 1.00 0.00 C ATOM 548 O THR A 298 -2.844 6.907 0.128 1.00 0.00 O ATOM 549 CB THR A 298 -1.184 4.234 -0.859 1.00 0.00 C ATOM 550 OG1 THR A 298 -0.061 3.377 -0.602 1.00 0.00 O ATOM 551 CG2 THR A 298 -0.758 5.353 -1.799 1.00 0.00 C ATOM 0 H THR A 298 -2.004 2.785 0.992 1.00 0.00 H new ATOM 0 HA THR A 298 -0.958 5.398 0.942 1.00 0.00 H new ATOM 0 HB THR A 298 -1.982 3.666 -1.336 1.00 0.00 H new ATOM 0 HG1 THR A 298 -0.381 2.496 -0.316 1.00 0.00 H new ATOM 0 HG21 THR A 298 -0.376 4.924 -2.725 1.00 0.00 H new ATOM 0 HG22 THR A 298 -1.615 5.989 -2.020 1.00 0.00 H new ATOM 0 HG23 THR A 298 0.022 5.949 -1.325 1.00 0.00 H new ATOM 559 N VAL A 299 -4.112 5.053 0.037 1.00 0.00 N ATOM 560 CA VAL A 299 -5.351 5.777 -0.210 1.00 0.00 C ATOM 561 C VAL A 299 -5.742 6.615 1.006 1.00 0.00 C ATOM 562 O VAL A 299 -6.085 7.792 0.875 1.00 0.00 O ATOM 563 CB VAL A 299 -6.501 4.811 -0.574 1.00 0.00 C ATOM 564 CG1 VAL A 299 -7.819 5.554 -0.718 1.00 0.00 C ATOM 565 CG2 VAL A 299 -6.178 4.063 -1.857 1.00 0.00 C ATOM 0 H VAL A 299 -4.219 4.040 0.080 1.00 0.00 H new ATOM 0 HA VAL A 299 -5.178 6.442 -1.056 1.00 0.00 H new ATOM 0 HB VAL A 299 -6.604 4.092 0.239 1.00 0.00 H new ATOM 0 HG11 VAL A 299 -8.609 4.848 -0.974 1.00 0.00 H new ATOM 0 HG12 VAL A 299 -8.064 6.046 0.223 1.00 0.00 H new ATOM 0 HG13 VAL A 299 -7.731 6.302 -1.506 1.00 0.00 H new ATOM 0 HG21 VAL A 299 -6.998 3.387 -2.100 1.00 0.00 H new ATOM 0 HG22 VAL A 299 -6.043 4.776 -2.670 1.00 0.00 H new ATOM 0 HG23 VAL A 299 -5.261 3.489 -1.722 1.00 0.00 H new ATOM 575 N VAL A 300 -5.670 6.008 2.187 1.00 0.00 N ATOM 576 CA VAL A 300 -5.997 6.702 3.430 1.00 0.00 C ATOM 577 C VAL A 300 -5.019 7.846 3.686 1.00 0.00 C ATOM 578 O VAL A 300 -5.415 8.949 4.072 1.00 0.00 O ATOM 579 CB VAL A 300 -5.976 5.738 4.638 1.00 0.00 C ATOM 580 CG1 VAL A 300 -6.334 6.470 5.924 1.00 0.00 C ATOM 581 CG2 VAL A 300 -6.923 4.571 4.411 1.00 0.00 C ATOM 0 H VAL A 300 -5.388 5.036 2.310 1.00 0.00 H new ATOM 0 HA VAL A 300 -7.004 7.103 3.317 1.00 0.00 H new ATOM 0 HB VAL A 300 -4.964 5.347 4.738 1.00 0.00 H new ATOM 0 HG11 VAL A 300 -6.312 5.770 6.759 1.00 0.00 H new ATOM 0 HG12 VAL A 300 -5.613 7.268 6.101 1.00 0.00 H new ATOM 0 HG13 VAL A 300 -7.333 6.896 5.834 1.00 0.00 H new ATOM 0 HG21 VAL A 300 -6.893 3.905 5.273 1.00 0.00 H new ATOM 0 HG22 VAL A 300 -7.938 4.946 4.278 1.00 0.00 H new ATOM 0 HG23 VAL A 300 -6.619 4.024 3.519 1.00 0.00 H new ATOM 591 N ASP A 301 -3.742 7.578 3.452 1.00 0.00 N ATOM 592 CA ASP A 301 -2.694 8.568 3.668 1.00 0.00 C ATOM 593 C ASP A 301 -2.887 9.752 2.729 1.00 0.00 C ATOM 594 O ASP A 301 -2.637 10.899 3.099 1.00 0.00 O ATOM 595 CB ASP A 301 -1.318 7.939 3.446 1.00 0.00 C ATOM 596 CG ASP A 301 -0.191 8.785 4.000 1.00 0.00 C ATOM 597 OD1 ASP A 301 0.133 8.633 5.197 1.00 0.00 O ATOM 598 OD2 ASP A 301 0.380 9.600 3.247 1.00 0.00 O ATOM 0 H ASP A 301 -3.405 6.678 3.111 1.00 0.00 H new ATOM 0 HA ASP A 301 -2.755 8.922 4.697 1.00 0.00 H new ATOM 0 HB2 ASP A 301 -1.293 6.956 3.915 1.00 0.00 H new ATOM 0 HB3 ASP A 301 -1.161 7.787 2.378 1.00 0.00 H new ATOM 603 N TYR A 302 -3.353 9.459 1.519 1.00 0.00 N ATOM 604 CA TYR A 302 -3.643 10.486 0.525 1.00 0.00 C ATOM 605 C TYR A 302 -4.711 11.447 1.045 1.00 0.00 C ATOM 606 O TYR A 302 -4.604 12.663 0.874 1.00 0.00 O ATOM 607 CB TYR A 302 -4.109 9.831 -0.780 1.00 0.00 C ATOM 608 CG TYR A 302 -4.379 10.806 -1.905 1.00 0.00 C ATOM 609 CD1 TYR A 302 -5.638 11.363 -2.079 1.00 0.00 C ATOM 610 CD2 TYR A 302 -3.375 11.163 -2.793 1.00 0.00 C ATOM 611 CE1 TYR A 302 -5.889 12.248 -3.107 1.00 0.00 C ATOM 612 CE2 TYR A 302 -3.616 12.049 -3.825 1.00 0.00 C ATOM 613 CZ TYR A 302 -4.876 12.590 -3.978 1.00 0.00 C ATOM 614 OH TYR A 302 -5.122 13.471 -5.006 1.00 0.00 O ATOM 0 H TYR A 302 -3.539 8.508 1.201 1.00 0.00 H new ATOM 0 HA TYR A 302 -2.733 11.055 0.332 1.00 0.00 H new ATOM 0 HB2 TYR A 302 -3.351 9.119 -1.106 1.00 0.00 H new ATOM 0 HB3 TYR A 302 -5.017 9.262 -0.583 1.00 0.00 H new ATOM 0 HD1 TYR A 302 -6.434 11.099 -1.399 1.00 0.00 H new ATOM 0 HD2 TYR A 302 -2.388 10.741 -2.676 1.00 0.00 H new ATOM 0 HE1 TYR A 302 -6.875 12.671 -3.229 1.00 0.00 H new ATOM 0 HE2 TYR A 302 -2.823 12.317 -4.508 1.00 0.00 H new ATOM 0 HH TYR A 302 -4.302 13.605 -5.525 1.00 0.00 H new ATOM 624 N VAL A 303 -5.733 10.888 1.691 1.00 0.00 N ATOM 625 CA VAL A 303 -6.804 11.686 2.275 1.00 0.00 C ATOM 626 C VAL A 303 -6.237 12.657 3.301 1.00 0.00 C ATOM 627 O VAL A 303 -6.602 13.830 3.334 1.00 0.00 O ATOM 628 CB VAL A 303 -7.872 10.799 2.955 1.00 0.00 C ATOM 629 CG1 VAL A 303 -8.990 11.647 3.545 1.00 0.00 C ATOM 630 CG2 VAL A 303 -8.435 9.786 1.972 1.00 0.00 C ATOM 0 H VAL A 303 -5.840 9.882 1.822 1.00 0.00 H new ATOM 0 HA VAL A 303 -7.278 12.237 1.463 1.00 0.00 H new ATOM 0 HB VAL A 303 -7.390 10.258 3.769 1.00 0.00 H new ATOM 0 HG11 VAL A 303 -9.728 10.999 4.017 1.00 0.00 H new ATOM 0 HG12 VAL A 303 -8.576 12.328 4.289 1.00 0.00 H new ATOM 0 HG13 VAL A 303 -9.467 12.223 2.752 1.00 0.00 H new ATOM 0 HG21 VAL A 303 -9.185 9.172 2.471 1.00 0.00 H new ATOM 0 HG22 VAL A 303 -8.894 10.309 1.133 1.00 0.00 H new ATOM 0 HG23 VAL A 303 -7.630 9.149 1.605 1.00 0.00 H new ATOM 640 N ASN A 304 -5.324 12.162 4.123 1.00 0.00 N ATOM 641 CA ASN A 304 -4.694 12.979 5.150 1.00 0.00 C ATOM 642 C ASN A 304 -3.879 14.108 4.523 1.00 0.00 C ATOM 643 O ASN A 304 -3.882 15.238 5.019 1.00 0.00 O ATOM 644 CB ASN A 304 -3.796 12.115 6.042 1.00 0.00 C ATOM 645 CG ASN A 304 -3.071 12.929 7.098 1.00 0.00 C ATOM 646 OD1 ASN A 304 -3.609 13.189 8.173 1.00 0.00 O ATOM 647 ND2 ASN A 304 -1.839 13.320 6.812 1.00 0.00 N ATOM 0 H ASN A 304 -5.002 11.195 4.099 1.00 0.00 H new ATOM 0 HA ASN A 304 -5.481 13.421 5.762 1.00 0.00 H new ATOM 0 HB2 ASN A 304 -4.401 11.350 6.529 1.00 0.00 H new ATOM 0 HB3 ASN A 304 -3.065 11.596 5.422 1.00 0.00 H new ATOM 0 HD21 ASN A 304 -1.303 13.856 7.494 1.00 0.00 H new ATOM 0 HD22 ASN A 304 -1.426 13.085 5.909 1.00 0.00 H new ATOM 654 N GLN A 305 -3.200 13.800 3.424 1.00 0.00 N ATOM 655 CA GLN A 305 -2.329 14.765 2.763 1.00 0.00 C ATOM 656 C GLN A 305 -3.114 15.934 2.192 1.00 0.00 C ATOM 657 O GLN A 305 -2.821 17.088 2.497 1.00 0.00 O ATOM 658 CB GLN A 305 -1.525 14.105 1.643 1.00 0.00 C ATOM 659 CG GLN A 305 -0.593 13.004 2.113 1.00 0.00 C ATOM 660 CD GLN A 305 0.241 12.433 0.984 1.00 0.00 C ATOM 661 OE1 GLN A 305 0.592 13.135 0.035 1.00 0.00 O ATOM 662 NE2 GLN A 305 0.569 11.157 1.077 1.00 0.00 N ATOM 0 H GLN A 305 -3.236 12.887 2.971 1.00 0.00 H new ATOM 0 HA GLN A 305 -1.646 15.142 3.524 1.00 0.00 H new ATOM 0 HB2 GLN A 305 -2.217 13.692 0.909 1.00 0.00 H new ATOM 0 HB3 GLN A 305 -0.939 14.869 1.133 1.00 0.00 H new ATOM 0 HG2 GLN A 305 0.067 13.396 2.887 1.00 0.00 H new ATOM 0 HG3 GLN A 305 -1.179 12.205 2.568 1.00 0.00 H new ATOM 0 HE21 GLN A 305 0.259 10.608 1.879 1.00 0.00 H new ATOM 0 HE22 GLN A 305 1.132 10.721 0.347 1.00 0.00 H new ATOM 671 N ILE A 306 -4.124 15.639 1.381 1.00 0.00 N ATOM 672 CA ILE A 306 -4.870 16.681 0.679 1.00 0.00 C ATOM 673 C ILE A 306 -5.547 17.656 1.638 1.00 0.00 C ATOM 674 O ILE A 306 -5.936 18.752 1.245 1.00 0.00 O ATOM 675 CB ILE A 306 -5.918 16.093 -0.296 1.00 0.00 C ATOM 676 CG1 ILE A 306 -6.835 15.064 0.380 1.00 0.00 C ATOM 677 CG2 ILE A 306 -5.229 15.478 -1.503 1.00 0.00 C ATOM 678 CD1 ILE A 306 -8.054 15.667 1.048 1.00 0.00 C ATOM 0 H ILE A 306 -4.446 14.690 1.193 1.00 0.00 H new ATOM 0 HA ILE A 306 -4.130 17.232 0.098 1.00 0.00 H new ATOM 0 HB ILE A 306 -6.551 16.918 -0.624 1.00 0.00 H new ATOM 0 HG12 ILE A 306 -7.163 14.340 -0.366 1.00 0.00 H new ATOM 0 HG13 ILE A 306 -6.260 14.515 1.125 1.00 0.00 H new ATOM 0 HG21 ILE A 306 -5.978 15.068 -2.180 1.00 0.00 H new ATOM 0 HG22 ILE A 306 -4.651 16.243 -2.021 1.00 0.00 H new ATOM 0 HG23 ILE A 306 -4.562 14.681 -1.174 1.00 0.00 H new ATOM 0 HD11 ILE A 306 -8.650 14.875 1.502 1.00 0.00 H new ATOM 0 HD12 ILE A 306 -7.736 16.369 1.819 1.00 0.00 H new ATOM 0 HD13 ILE A 306 -8.654 16.192 0.305 1.00 0.00 H new ATOM 690 N ILE A 307 -5.681 17.252 2.890 1.00 0.00 N ATOM 691 CA ILE A 307 -6.254 18.117 3.913 1.00 0.00 C ATOM 692 C ILE A 307 -5.229 19.151 4.379 1.00 0.00 C ATOM 693 O ILE A 307 -5.546 20.332 4.534 1.00 0.00 O ATOM 694 CB ILE A 307 -6.751 17.303 5.128 1.00 0.00 C ATOM 695 CG1 ILE A 307 -7.841 16.319 4.698 1.00 0.00 C ATOM 696 CG2 ILE A 307 -7.274 18.230 6.216 1.00 0.00 C ATOM 697 CD1 ILE A 307 -8.347 15.437 5.818 1.00 0.00 C ATOM 0 H ILE A 307 -5.401 16.330 3.225 1.00 0.00 H new ATOM 0 HA ILE A 307 -7.107 18.628 3.466 1.00 0.00 H new ATOM 0 HB ILE A 307 -5.910 16.739 5.532 1.00 0.00 H new ATOM 0 HG12 ILE A 307 -8.679 16.879 4.283 1.00 0.00 H new ATOM 0 HG13 ILE A 307 -7.452 15.688 3.899 1.00 0.00 H new ATOM 0 HG21 ILE A 307 -7.620 17.638 7.063 1.00 0.00 H new ATOM 0 HG22 ILE A 307 -6.475 18.897 6.541 1.00 0.00 H new ATOM 0 HG23 ILE A 307 -8.102 18.820 5.824 1.00 0.00 H new ATOM 0 HD11 ILE A 307 -9.117 14.768 5.434 1.00 0.00 H new ATOM 0 HD12 ILE A 307 -7.522 14.849 6.219 1.00 0.00 H new ATOM 0 HD13 ILE A 307 -8.767 16.058 6.609 1.00 0.00 H new ATOM 709 N GLN A 308 -3.998 18.705 4.583 1.00 0.00 N ATOM 710 CA GLN A 308 -2.928 19.585 5.041 1.00 0.00 C ATOM 711 C GLN A 308 -2.399 20.420 3.884 1.00 0.00 C ATOM 712 O GLN A 308 -2.113 21.611 4.034 1.00 0.00 O ATOM 713 CB GLN A 308 -1.795 18.763 5.654 1.00 0.00 C ATOM 714 CG GLN A 308 -2.226 17.934 6.852 1.00 0.00 C ATOM 715 CD GLN A 308 -1.121 17.041 7.378 1.00 0.00 C ATOM 716 OE1 GLN A 308 -1.383 15.968 7.920 1.00 0.00 O ATOM 717 NE2 GLN A 308 0.120 17.474 7.231 1.00 0.00 N ATOM 0 H GLN A 308 -3.713 17.736 4.439 1.00 0.00 H new ATOM 0 HA GLN A 308 -3.330 20.254 5.802 1.00 0.00 H new ATOM 0 HB2 GLN A 308 -1.385 18.100 4.892 1.00 0.00 H new ATOM 0 HB3 GLN A 308 -0.992 19.435 5.957 1.00 0.00 H new ATOM 0 HG2 GLN A 308 -2.558 18.600 7.648 1.00 0.00 H new ATOM 0 HG3 GLN A 308 -3.082 17.319 6.573 1.00 0.00 H new ATOM 0 HE21 GLN A 308 0.297 18.370 6.776 1.00 0.00 H new ATOM 0 HE22 GLN A 308 0.900 16.912 7.573 1.00 0.00 H new ATOM 726 N LEU A 309 -2.300 19.789 2.723 1.00 0.00 N ATOM 727 CA LEU A 309 -1.822 20.450 1.516 1.00 0.00 C ATOM 728 C LEU A 309 -2.953 21.230 0.846 1.00 0.00 C ATOM 729 O LEU A 309 -2.821 21.694 -0.285 1.00 0.00 O ATOM 730 CB LEU A 309 -1.238 19.421 0.532 1.00 0.00 C ATOM 731 CG LEU A 309 0.153 18.851 0.877 1.00 0.00 C ATOM 732 CD1 LEU A 309 1.164 19.964 1.084 1.00 0.00 C ATOM 733 CD2 LEU A 309 0.104 17.949 2.103 1.00 0.00 C ATOM 0 H LEU A 309 -2.547 18.808 2.591 1.00 0.00 H new ATOM 0 HA LEU A 309 -1.036 21.149 1.801 1.00 0.00 H new ATOM 0 HB2 LEU A 309 -1.938 18.589 0.453 1.00 0.00 H new ATOM 0 HB3 LEU A 309 -1.182 19.885 -0.453 1.00 0.00 H new ATOM 0 HG LEU A 309 0.470 18.247 0.027 1.00 0.00 H new ATOM 0 HD11 LEU A 309 2.135 19.533 1.326 1.00 0.00 H new ATOM 0 HD12 LEU A 309 1.246 20.555 0.172 1.00 0.00 H new ATOM 0 HD13 LEU A 309 0.837 20.605 1.903 1.00 0.00 H new ATOM 0 HD21 LEU A 309 1.103 17.567 2.314 1.00 0.00 H new ATOM 0 HD22 LEU A 309 -0.255 18.519 2.960 1.00 0.00 H new ATOM 0 HD23 LEU A 309 -0.571 17.114 1.914 1.00 0.00 H new