USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 208 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 453 THR OG1 : rot 89:sc= 1.29 USER MOD Single : A 463 CYS SG : rot -37:sc= -0.0425 USER MOD ----------------------------------------------------------------- ATOM 209 N TRP A 443 29.014 13.974 2.177 1.00 1.00 N ATOM 210 CA TRP A 443 28.977 13.424 0.826 1.00 1.00 C ATOM 211 C TRP A 443 30.397 13.148 0.339 1.00 1.00 C ATOM 212 O TRP A 443 30.666 12.116 -0.274 1.00 1.00 O ATOM 213 CB TRP A 443 28.305 14.411 -0.133 1.00 1.00 C ATOM 214 CG TRP A 443 29.270 15.498 -0.498 1.00 1.00 C ATOM 215 CD1 TRP A 443 29.439 16.657 0.180 1.00 1.00 C ATOM 216 CD2 TRP A 443 30.191 15.551 -1.628 1.00 1.00 C ATOM 217 NE1 TRP A 443 30.410 17.410 -0.453 1.00 1.00 N ATOM 218 CE2 TRP A 443 30.902 16.773 -1.573 1.00 1.00 C ATOM 219 CE3 TRP A 443 30.477 14.665 -2.682 1.00 1.00 C ATOM 220 CZ2 TRP A 443 31.863 17.104 -2.530 1.00 1.00 C ATOM 221 CZ3 TRP A 443 31.443 14.996 -3.647 1.00 1.00 C ATOM 222 CH2 TRP A 443 32.134 16.214 -3.571 1.00 1.00 C ATOM 0 HA TRP A 443 28.406 12.496 0.847 1.00 1.00 H new ATOM 0 HB2 TRP A 443 27.972 13.891 -1.031 1.00 1.00 H new ATOM 0 HB3 TRP A 443 27.419 14.840 0.334 1.00 1.00 H new ATOM 0 HD1 TRP A 443 28.902 16.947 1.071 1.00 1.00 H new ATOM 0 HE1 TRP A 443 30.724 18.325 -0.131 1.00 1.00 H new ATOM 0 HE3 TRP A 443 29.951 13.724 -2.750 1.00 1.00 H new ATOM 0 HZ2 TRP A 443 32.393 18.043 -2.465 1.00 1.00 H new ATOM 0 HZ3 TRP A 443 31.655 14.308 -4.452 1.00 1.00 H new ATOM 0 HH2 TRP A 443 32.875 16.463 -4.317 1.00 1.00 H new ATOM 233 N VAL A 444 31.303 14.075 0.632 1.00 1.00 N ATOM 234 CA VAL A 444 32.697 13.929 0.226 1.00 1.00 C ATOM 235 C VAL A 444 33.328 12.717 0.905 1.00 1.00 C ATOM 236 O VAL A 444 34.132 12.000 0.304 1.00 1.00 O ATOM 237 CB VAL A 444 33.482 15.190 0.595 1.00 1.00 C ATOM 238 CG1 VAL A 444 33.465 15.377 2.113 1.00 1.00 C ATOM 239 CG2 VAL A 444 34.929 15.048 0.116 1.00 1.00 C ATOM 0 H VAL A 444 31.099 14.932 1.147 1.00 1.00 H new ATOM 0 HA VAL A 444 32.729 13.784 -0.854 1.00 1.00 H new ATOM 0 HB VAL A 444 33.023 16.056 0.117 1.00 1.00 H new ATOM 0 HG11 VAL A 444 34.024 16.275 2.375 1.00 1.00 H new ATOM 0 HG12 VAL A 444 32.435 15.478 2.456 1.00 1.00 H new ATOM 0 HG13 VAL A 444 33.924 14.512 2.591 1.00 1.00 H new ATOM 0 HG21 VAL A 444 35.489 15.946 0.378 1.00 1.00 H new ATOM 0 HG22 VAL A 444 35.387 14.182 0.594 1.00 1.00 H new ATOM 0 HG23 VAL A 444 34.943 14.915 -0.966 1.00 1.00 H new ATOM 249 N LEU A 445 32.964 12.501 2.163 1.00 1.00 N ATOM 250 CA LEU A 445 33.503 11.383 2.925 1.00 1.00 C ATOM 251 C LEU A 445 33.107 10.054 2.288 1.00 1.00 C ATOM 252 O LEU A 445 33.890 9.100 2.246 1.00 1.00 O ATOM 253 CB LEU A 445 32.997 11.432 4.372 1.00 1.00 C ATOM 254 CG LEU A 445 33.618 12.632 5.098 1.00 1.00 C ATOM 255 CD1 LEU A 445 32.953 12.800 6.465 1.00 1.00 C ATOM 256 CD2 LEU A 445 35.127 12.418 5.289 1.00 1.00 C ATOM 0 H LEU A 445 32.301 13.083 2.675 1.00 1.00 H new ATOM 0 HA LEU A 445 34.590 11.464 2.922 1.00 1.00 H new ATOM 0 HB2 LEU A 445 31.910 11.510 4.385 1.00 1.00 H new ATOM 0 HB3 LEU A 445 33.256 10.508 4.889 1.00 1.00 H new ATOM 0 HG LEU A 445 33.461 13.528 4.497 1.00 1.00 H new ATOM 0 HD11 LEU A 445 33.394 13.653 6.982 1.00 1.00 H new ATOM 0 HD12 LEU A 445 31.885 12.969 6.331 1.00 1.00 H new ATOM 0 HD13 LEU A 445 33.106 11.898 7.057 1.00 1.00 H new ATOM 0 HD21 LEU A 445 35.554 13.278 5.806 1.00 1.00 H new ATOM 0 HD22 LEU A 445 35.295 11.519 5.881 1.00 1.00 H new ATOM 0 HD23 LEU A 445 35.605 12.306 4.316 1.00 1.00 H new ATOM 268 N ALA A 446 31.858 10.001 1.828 1.00 1.00 N ATOM 269 CA ALA A 446 31.306 8.794 1.225 1.00 1.00 C ATOM 270 C ALA A 446 32.073 8.364 -0.023 1.00 1.00 C ATOM 271 O ALA A 446 32.357 7.186 -0.217 1.00 1.00 O ATOM 272 CB ALA A 446 29.841 9.030 0.849 1.00 1.00 C ATOM 0 H ALA A 446 31.208 10.786 1.863 1.00 1.00 H new ATOM 0 HA ALA A 446 31.392 7.997 1.964 1.00 1.00 H new ATOM 0 HB1 ALA A 446 29.431 8.126 0.398 1.00 1.00 H new ATOM 0 HB2 ALA A 446 29.271 9.280 1.744 1.00 1.00 H new ATOM 0 HB3 ALA A 446 29.776 9.852 0.136 1.00 1.00 H new ATOM 278 N LEU A 447 32.409 9.332 -0.869 1.00 1.00 N ATOM 279 CA LEU A 447 33.144 9.034 -2.096 1.00 1.00 C ATOM 280 C LEU A 447 34.527 8.467 -1.801 1.00 1.00 C ATOM 281 O LEU A 447 34.997 7.561 -2.494 1.00 1.00 O ATOM 282 CB LEU A 447 33.273 10.275 -2.988 1.00 1.00 C ATOM 283 CG LEU A 447 32.035 10.425 -3.889 1.00 1.00 C ATOM 284 CD1 LEU A 447 30.785 10.672 -3.047 1.00 1.00 C ATOM 285 CD2 LEU A 447 32.243 11.608 -4.839 1.00 1.00 C ATOM 0 H LEU A 447 32.188 10.318 -0.732 1.00 1.00 H new ATOM 0 HA LEU A 447 32.567 8.278 -2.629 1.00 1.00 H new ATOM 0 HB2 LEU A 447 33.389 11.164 -2.369 1.00 1.00 H new ATOM 0 HB3 LEU A 447 34.170 10.196 -3.603 1.00 1.00 H new ATOM 0 HG LEU A 447 31.901 9.505 -4.457 1.00 1.00 H new ATOM 0 HD11 LEU A 447 29.920 10.775 -3.702 1.00 1.00 H new ATOM 0 HD12 LEU A 447 30.630 9.831 -2.371 1.00 1.00 H new ATOM 0 HD13 LEU A 447 30.912 11.586 -2.467 1.00 1.00 H new ATOM 0 HD21 LEU A 447 31.368 11.718 -5.480 1.00 1.00 H new ATOM 0 HD22 LEU A 447 32.385 12.520 -4.259 1.00 1.00 H new ATOM 0 HD23 LEU A 447 33.124 11.429 -5.456 1.00 1.00 H new ATOM 297 N ILE A 448 35.193 9.032 -0.792 1.00 1.00 N ATOM 298 CA ILE A 448 36.551 8.614 -0.434 1.00 1.00 C ATOM 299 C ILE A 448 36.610 7.154 0.027 1.00 1.00 C ATOM 300 O ILE A 448 37.511 6.410 -0.366 1.00 1.00 O ATOM 301 CB ILE A 448 37.094 9.523 0.677 1.00 1.00 C ATOM 302 CG1 ILE A 448 37.315 10.938 0.130 1.00 1.00 C ATOM 303 CG2 ILE A 448 38.426 8.966 1.181 1.00 1.00 C ATOM 304 CD1 ILE A 448 37.588 11.895 1.294 1.00 1.00 C ATOM 0 H ILE A 448 34.815 9.779 -0.209 1.00 1.00 H new ATOM 0 HA ILE A 448 37.165 8.701 -1.330 1.00 1.00 H new ATOM 0 HB ILE A 448 36.374 9.559 1.495 1.00 1.00 H new ATOM 0 HG12 ILE A 448 38.154 10.944 -0.565 1.00 1.00 H new ATOM 0 HG13 ILE A 448 36.437 11.266 -0.427 1.00 1.00 H new ATOM 0 HG21 ILE A 448 38.814 9.610 1.970 1.00 1.00 H new ATOM 0 HG22 ILE A 448 38.275 7.961 1.574 1.00 1.00 H new ATOM 0 HG23 ILE A 448 39.140 8.930 0.358 1.00 1.00 H new ATOM 0 HD11 ILE A 448 37.746 12.902 0.908 1.00 1.00 H new ATOM 0 HD12 ILE A 448 36.735 11.896 1.972 1.00 1.00 H new ATOM 0 HD13 ILE A 448 38.478 11.569 1.832 1.00 1.00 H new ATOM 316 N VAL A 449 35.663 6.748 0.867 1.00 1.00 N ATOM 317 CA VAL A 449 35.654 5.371 1.359 1.00 1.00 C ATOM 318 C VAL A 449 35.417 4.389 0.210 1.00 1.00 C ATOM 319 O VAL A 449 36.002 3.299 0.194 1.00 1.00 O ATOM 320 CB VAL A 449 34.597 5.196 2.457 1.00 1.00 C ATOM 321 CG1 VAL A 449 35.027 5.979 3.703 1.00 1.00 C ATOM 322 CG2 VAL A 449 33.264 5.743 1.963 1.00 1.00 C ATOM 0 H VAL A 449 34.907 7.336 1.216 1.00 1.00 H new ATOM 0 HA VAL A 449 36.630 5.154 1.792 1.00 1.00 H new ATOM 0 HB VAL A 449 34.496 4.139 2.701 1.00 1.00 H new ATOM 0 HG11 VAL A 449 34.278 5.857 4.486 1.00 1.00 H new ATOM 0 HG12 VAL A 449 35.986 5.602 4.057 1.00 1.00 H new ATOM 0 HG13 VAL A 449 35.122 7.036 3.454 1.00 1.00 H new ATOM 0 HG21 VAL A 449 32.510 5.621 2.740 1.00 1.00 H new ATOM 0 HG22 VAL A 449 33.371 6.801 1.725 1.00 1.00 H new ATOM 0 HG23 VAL A 449 32.956 5.199 1.070 1.00 1.00 H new ATOM 332 N ILE A 450 34.567 4.755 -0.754 1.00 1.00 N ATOM 333 CA ILE A 450 34.307 3.862 -1.881 1.00 1.00 C ATOM 334 C ILE A 450 35.590 3.673 -2.717 1.00 1.00 C ATOM 335 O ILE A 450 35.930 2.545 -3.097 1.00 1.00 O ATOM 336 CB ILE A 450 33.168 4.430 -2.758 1.00 1.00 C ATOM 337 CG1 ILE A 450 31.841 4.434 -1.965 1.00 1.00 C ATOM 338 CG2 ILE A 450 33.008 3.585 -4.018 1.00 1.00 C ATOM 339 CD1 ILE A 450 31.460 3.019 -1.491 1.00 1.00 C ATOM 0 H ILE A 450 34.060 5.640 -0.777 1.00 1.00 H new ATOM 0 HA ILE A 450 33.998 2.890 -1.497 1.00 1.00 H new ATOM 0 HB ILE A 450 33.420 5.452 -3.041 1.00 1.00 H new ATOM 0 HG12 ILE A 450 31.934 5.095 -1.103 1.00 1.00 H new ATOM 0 HG13 ILE A 450 31.044 4.836 -2.590 1.00 1.00 H new ATOM 0 HG21 ILE A 450 32.203 3.993 -4.630 1.00 1.00 H new ATOM 0 HG22 ILE A 450 33.938 3.599 -4.586 1.00 1.00 H new ATOM 0 HG23 ILE A 450 32.768 2.559 -3.740 1.00 1.00 H new ATOM 0 HD11 ILE A 450 30.522 3.061 -0.937 1.00 1.00 H new ATOM 0 HD12 ILE A 450 31.342 2.365 -2.355 1.00 1.00 H new ATOM 0 HD13 ILE A 450 32.246 2.628 -0.845 1.00 1.00 H new ATOM 351 N PHE A 451 36.308 4.768 -2.993 1.00 1.00 N ATOM 352 CA PHE A 451 37.531 4.633 -3.805 1.00 1.00 C ATOM 353 C PHE A 451 38.510 3.631 -3.166 1.00 1.00 C ATOM 354 O PHE A 451 39.060 2.751 -3.855 1.00 1.00 O ATOM 355 CB PHE A 451 38.236 6.008 -3.986 1.00 1.00 C ATOM 356 CG PHE A 451 37.506 6.840 -5.021 1.00 1.00 C ATOM 357 CD1 PHE A 451 37.464 6.408 -6.350 1.00 1.00 C ATOM 358 CD2 PHE A 451 36.853 8.027 -4.649 1.00 1.00 C ATOM 359 CE1 PHE A 451 36.776 7.152 -7.311 1.00 1.00 C ATOM 360 CE2 PHE A 451 36.158 8.771 -5.613 1.00 1.00 C ATOM 361 CZ PHE A 451 36.119 8.332 -6.942 1.00 1.00 C ATOM 0 H PHE A 451 36.083 5.714 -2.686 1.00 1.00 H new ATOM 0 HA PHE A 451 37.232 4.259 -4.784 1.00 1.00 H new ATOM 0 HB2 PHE A 451 38.262 6.539 -3.035 1.00 1.00 H new ATOM 0 HB3 PHE A 451 39.270 5.856 -4.295 1.00 1.00 H new ATOM 0 HD1 PHE A 451 37.966 5.495 -6.635 1.00 1.00 H new ATOM 0 HD2 PHE A 451 36.886 8.365 -3.624 1.00 1.00 H new ATOM 0 HE1 PHE A 451 36.751 6.818 -8.338 1.00 1.00 H new ATOM 0 HE2 PHE A 451 35.653 9.683 -5.330 1.00 1.00 H new ATOM 0 HZ PHE A 451 35.581 8.904 -7.683 1.00 1.00 H new ATOM 371 N LEU A 452 38.719 3.759 -1.857 1.00 1.00 N ATOM 372 CA LEU A 452 39.624 2.870 -1.118 1.00 1.00 C ATOM 373 C LEU A 452 39.095 1.438 -1.083 1.00 1.00 C ATOM 374 O LEU A 452 39.868 0.474 -1.104 1.00 1.00 O ATOM 375 CB LEU A 452 39.827 3.391 0.317 1.00 1.00 C ATOM 376 CG LEU A 452 40.825 2.507 1.078 1.00 1.00 C ATOM 377 CD1 LEU A 452 42.176 2.492 0.358 1.00 1.00 C ATOM 378 CD2 LEU A 452 41.011 3.069 2.488 1.00 1.00 C ATOM 0 H LEU A 452 38.273 4.473 -1.281 1.00 1.00 H new ATOM 0 HA LEU A 452 40.582 2.863 -1.638 1.00 1.00 H new ATOM 0 HB2 LEU A 452 40.191 4.418 0.288 1.00 1.00 H new ATOM 0 HB3 LEU A 452 38.872 3.406 0.843 1.00 1.00 H new ATOM 0 HG LEU A 452 40.439 1.489 1.126 1.00 1.00 H new ATOM 0 HD11 LEU A 452 42.875 1.861 0.908 1.00 1.00 H new ATOM 0 HD12 LEU A 452 42.047 2.097 -0.650 1.00 1.00 H new ATOM 0 HD13 LEU A 452 42.570 3.507 0.302 1.00 1.00 H new ATOM 0 HD21 LEU A 452 41.719 2.448 3.037 1.00 1.00 H new ATOM 0 HD22 LEU A 452 41.394 4.087 2.426 1.00 1.00 H new ATOM 0 HD23 LEU A 452 40.053 3.073 3.007 1.00 1.00 H new ATOM 390 N THR A 453 37.780 1.308 -0.997 1.00 1.00 N ATOM 391 CA THR A 453 37.168 -0.014 -0.936 1.00 1.00 C ATOM 392 C THR A 453 37.441 -0.787 -2.221 1.00 1.00 C ATOM 393 O THR A 453 37.803 -1.967 -2.193 1.00 1.00 O ATOM 394 CB THR A 453 35.664 0.120 -0.717 1.00 1.00 C ATOM 395 OG1 THR A 453 35.429 0.796 0.514 1.00 1.00 O ATOM 396 CG2 THR A 453 35.026 -1.273 -0.677 1.00 1.00 C ATOM 0 H THR A 453 37.123 2.088 -0.968 1.00 1.00 H new ATOM 0 HA THR A 453 37.604 -0.563 -0.101 1.00 1.00 H new ATOM 0 HB THR A 453 35.222 0.691 -1.534 1.00 1.00 H new ATOM 0 HG1 THR A 453 35.393 1.762 0.355 1.00 1.00 H new ATOM 0 HG21 THR A 453 33.952 -1.177 -0.521 1.00 1.00 H new ATOM 0 HG22 THR A 453 35.211 -1.785 -1.621 1.00 1.00 H new ATOM 0 HG23 THR A 453 35.461 -1.849 0.139 1.00 1.00 H new ATOM 404 N ILE A 454 37.264 -0.102 -3.346 1.00 1.00 N ATOM 405 CA ILE A 454 37.488 -0.695 -4.660 1.00 1.00 C ATOM 406 C ILE A 454 38.955 -1.073 -4.837 1.00 1.00 C ATOM 407 O ILE A 454 39.280 -2.135 -5.366 1.00 1.00 O ATOM 408 CB ILE A 454 37.080 0.295 -5.758 1.00 1.00 C ATOM 409 CG1 ILE A 454 35.561 0.496 -5.728 1.00 1.00 C ATOM 410 CG2 ILE A 454 37.486 -0.267 -7.123 1.00 1.00 C ATOM 411 CD1 ILE A 454 35.176 1.680 -6.620 1.00 1.00 C ATOM 0 H ILE A 454 36.964 0.872 -3.374 1.00 1.00 H new ATOM 0 HA ILE A 454 36.880 -1.596 -4.737 1.00 1.00 H new ATOM 0 HB ILE A 454 37.578 1.250 -5.589 1.00 1.00 H new ATOM 0 HG12 ILE A 454 35.059 -0.408 -6.072 1.00 1.00 H new ATOM 0 HG13 ILE A 454 35.229 0.676 -4.706 1.00 1.00 H new ATOM 0 HG21 ILE A 454 37.197 0.434 -7.906 1.00 1.00 H new ATOM 0 HG22 ILE A 454 38.566 -0.415 -7.149 1.00 1.00 H new ATOM 0 HG23 ILE A 454 36.985 -1.221 -7.288 1.00 1.00 H new ATOM 0 HD11 ILE A 454 34.095 1.818 -6.595 1.00 1.00 H new ATOM 0 HD12 ILE A 454 35.666 2.583 -6.257 1.00 1.00 H new ATOM 0 HD13 ILE A 454 35.493 1.482 -7.644 1.00 1.00 H new ATOM 423 N ALA A 455 39.830 -0.167 -4.410 1.00 1.00 N ATOM 424 CA ALA A 455 41.265 -0.390 -4.553 1.00 1.00 C ATOM 425 C ALA A 455 41.720 -1.627 -3.784 1.00 1.00 C ATOM 426 O ALA A 455 42.510 -2.427 -4.290 1.00 1.00 O ATOM 427 CB ALA A 455 42.028 0.838 -4.050 1.00 1.00 C ATOM 0 H ALA A 455 39.576 0.716 -3.968 1.00 1.00 H new ATOM 0 HA ALA A 455 41.477 -0.554 -5.610 1.00 1.00 H new ATOM 0 HB1 ALA A 455 43.100 0.670 -4.157 1.00 1.00 H new ATOM 0 HB2 ALA A 455 41.737 1.711 -4.634 1.00 1.00 H new ATOM 0 HB3 ALA A 455 41.791 1.009 -3.000 1.00 1.00 H new ATOM 433 N VAL A 456 41.221 -1.783 -2.564 1.00 1.00 N ATOM 434 CA VAL A 456 41.589 -2.927 -1.739 1.00 1.00 C ATOM 435 C VAL A 456 41.100 -4.234 -2.354 1.00 1.00 C ATOM 436 O VAL A 456 41.848 -5.211 -2.409 1.00 1.00 O ATOM 437 CB VAL A 456 40.996 -2.770 -0.338 1.00 1.00 C ATOM 438 CG1 VAL A 456 41.215 -4.060 0.455 1.00 1.00 C ATOM 439 CG2 VAL A 456 41.684 -1.608 0.383 1.00 1.00 C ATOM 0 H VAL A 456 40.565 -1.137 -2.126 1.00 1.00 H new ATOM 0 HA VAL A 456 42.677 -2.961 -1.679 1.00 1.00 H new ATOM 0 HB VAL A 456 39.928 -2.567 -0.418 1.00 1.00 H new ATOM 0 HG11 VAL A 456 40.793 -3.949 1.454 1.00 1.00 H new ATOM 0 HG12 VAL A 456 40.725 -4.889 -0.056 1.00 1.00 H new ATOM 0 HG13 VAL A 456 42.283 -4.262 0.533 1.00 1.00 H new ATOM 0 HG21 VAL A 456 41.260 -1.497 1.381 1.00 1.00 H new ATOM 0 HG22 VAL A 456 42.752 -1.810 0.462 1.00 1.00 H new ATOM 0 HG23 VAL A 456 41.530 -0.688 -0.181 1.00 1.00 H new ATOM 449 N LEU A 457 39.855 -4.260 -2.816 1.00 1.00 N ATOM 450 CA LEU A 457 39.316 -5.475 -3.419 1.00 1.00 C ATOM 451 C LEU A 457 40.096 -5.843 -4.680 1.00 1.00 C ATOM 452 O LEU A 457 40.427 -7.008 -4.905 1.00 1.00 O ATOM 453 CB LEU A 457 37.840 -5.273 -3.773 1.00 1.00 C ATOM 454 CG LEU A 457 37.009 -5.173 -2.490 1.00 1.00 C ATOM 455 CD1 LEU A 457 35.581 -4.756 -2.844 1.00 1.00 C ATOM 456 CD2 LEU A 457 36.979 -6.526 -1.764 1.00 1.00 C ATOM 0 H LEU A 457 39.210 -3.471 -2.787 1.00 1.00 H new ATOM 0 HA LEU A 457 39.410 -6.286 -2.697 1.00 1.00 H new ATOM 0 HB2 LEU A 457 37.719 -4.367 -4.367 1.00 1.00 H new ATOM 0 HB3 LEU A 457 37.486 -6.104 -4.383 1.00 1.00 H new ATOM 0 HG LEU A 457 37.462 -4.431 -1.833 1.00 1.00 H new ATOM 0 HD11 LEU A 457 34.987 -4.684 -1.933 1.00 1.00 H new ATOM 0 HD12 LEU A 457 35.598 -3.787 -3.344 1.00 1.00 H new ATOM 0 HD13 LEU A 457 35.139 -5.499 -3.508 1.00 1.00 H new ATOM 0 HD21 LEU A 457 36.385 -6.438 -0.855 1.00 1.00 H new ATOM 0 HD22 LEU A 457 36.536 -7.279 -2.416 1.00 1.00 H new ATOM 0 HD23 LEU A 457 37.995 -6.823 -1.506 1.00 1.00 H new ATOM 468 N LEU A 458 40.389 -4.831 -5.493 1.00 1.00 N ATOM 469 CA LEU A 458 41.137 -5.035 -6.731 1.00 1.00 C ATOM 470 C LEU A 458 42.557 -5.515 -6.446 1.00 1.00 C ATOM 471 O LEU A 458 43.089 -6.364 -7.163 1.00 1.00 O ATOM 472 CB LEU A 458 41.188 -3.737 -7.544 1.00 1.00 C ATOM 473 CG LEU A 458 39.796 -3.417 -8.102 1.00 1.00 C ATOM 474 CD1 LEU A 458 39.809 -2.018 -8.720 1.00 1.00 C ATOM 475 CD2 LEU A 458 39.403 -4.442 -9.175 1.00 1.00 C ATOM 0 H LEU A 458 40.120 -3.863 -5.317 1.00 1.00 H new ATOM 0 HA LEU A 458 40.621 -5.803 -7.307 1.00 1.00 H new ATOM 0 HB2 LEU A 458 41.535 -2.917 -6.915 1.00 1.00 H new ATOM 0 HB3 LEU A 458 41.903 -3.837 -8.361 1.00 1.00 H new ATOM 0 HG LEU A 458 39.070 -3.459 -7.290 1.00 1.00 H new ATOM 0 HD11 LEU A 458 38.821 -1.787 -9.118 1.00 1.00 H new ATOM 0 HD12 LEU A 458 40.073 -1.286 -7.957 1.00 1.00 H new ATOM 0 HD13 LEU A 458 40.542 -1.983 -9.526 1.00 1.00 H new ATOM 0 HD21 LEU A 458 38.413 -4.202 -9.562 1.00 1.00 H new ATOM 0 HD22 LEU A 458 40.127 -4.413 -9.989 1.00 1.00 H new ATOM 0 HD23 LEU A 458 39.389 -5.440 -8.737 1.00 1.00 H new ATOM 487 N ALA A 459 43.179 -4.946 -5.419 1.00 1.00 N ATOM 488 CA ALA A 459 44.550 -5.304 -5.077 1.00 1.00 C ATOM 489 C ALA A 459 44.663 -6.780 -4.709 1.00 1.00 C ATOM 490 O ALA A 459 45.606 -7.471 -5.102 1.00 1.00 O ATOM 491 CB ALA A 459 45.033 -4.449 -3.905 1.00 1.00 C ATOM 0 H ALA A 459 42.759 -4.241 -4.813 1.00 1.00 H new ATOM 0 HA ALA A 459 45.173 -5.120 -5.952 1.00 1.00 H new ATOM 0 HB1 ALA A 459 46.058 -4.721 -3.654 1.00 1.00 H new ATOM 0 HB2 ALA A 459 44.995 -3.396 -4.183 1.00 1.00 H new ATOM 0 HB3 ALA A 459 44.391 -4.620 -3.041 1.00 1.00 H new ATOM 497 N LEU A 460 43.698 -7.245 -3.925 1.00 1.00 N ATOM 498 CA LEU A 460 43.712 -8.631 -3.477 1.00 1.00 C ATOM 499 C LEU A 460 43.624 -9.588 -4.661 1.00 1.00 C ATOM 500 O LEU A 460 44.356 -10.575 -4.718 1.00 1.00 O ATOM 501 CB LEU A 460 42.533 -8.882 -2.532 1.00 1.00 C ATOM 502 CG LEU A 460 42.753 -8.129 -1.214 1.00 1.00 C ATOM 503 CD1 LEU A 460 41.483 -8.204 -0.366 1.00 1.00 C ATOM 504 CD2 LEU A 460 43.923 -8.745 -0.434 1.00 1.00 C ATOM 0 H LEU A 460 42.908 -6.693 -3.591 1.00 1.00 H new ATOM 0 HA LEU A 460 44.651 -8.811 -2.953 1.00 1.00 H new ATOM 0 HB2 LEU A 460 41.605 -8.553 -2.999 1.00 1.00 H new ATOM 0 HB3 LEU A 460 42.431 -9.950 -2.339 1.00 1.00 H new ATOM 0 HG LEU A 460 42.987 -7.089 -1.439 1.00 1.00 H new ATOM 0 HD11 LEU A 460 41.639 -7.669 0.571 1.00 1.00 H new ATOM 0 HD12 LEU A 460 40.655 -7.750 -0.910 1.00 1.00 H new ATOM 0 HD13 LEU A 460 41.249 -9.247 -0.153 1.00 1.00 H new ATOM 0 HD21 LEU A 460 44.066 -8.199 0.499 1.00 1.00 H new ATOM 0 HD22 LEU A 460 43.703 -9.790 -0.213 1.00 1.00 H new ATOM 0 HD23 LEU A 460 44.832 -8.684 -1.033 1.00 1.00 H new ATOM 516 N ARG A 461 42.747 -9.295 -5.617 1.00 1.00 N ATOM 517 CA ARG A 461 42.616 -10.151 -6.790 1.00 1.00 C ATOM 518 C ARG A 461 43.888 -10.084 -7.631 1.00 1.00 C ATOM 519 O ARG A 461 44.400 -11.108 -8.086 1.00 1.00 O ATOM 520 CB ARG A 461 41.394 -9.711 -7.615 1.00 1.00 C ATOM 521 CG ARG A 461 41.171 -10.648 -8.815 1.00 1.00 C ATOM 522 CD ARG A 461 41.840 -10.088 -10.080 1.00 1.00 C ATOM 523 NE ARG A 461 41.548 -10.950 -11.220 1.00 1.00 N ATOM 524 CZ ARG A 461 42.224 -10.836 -12.359 1.00 1.00 C ATOM 525 NH1 ARG A 461 43.167 -9.942 -12.470 1.00 1.00 N ATOM 526 NH2 ARG A 461 41.944 -11.619 -13.365 1.00 1.00 N ATOM 0 H ARG A 461 42.127 -8.486 -5.604 1.00 1.00 H new ATOM 0 HA ARG A 461 42.471 -11.183 -6.472 1.00 1.00 H new ATOM 0 HB2 ARG A 461 40.506 -9.707 -6.982 1.00 1.00 H new ATOM 0 HB3 ARG A 461 41.538 -8.690 -7.968 1.00 1.00 H new ATOM 0 HG2 ARG A 461 41.576 -11.635 -8.591 1.00 1.00 H new ATOM 0 HG3 ARG A 461 40.102 -10.774 -8.989 1.00 1.00 H new ATOM 0 HD2 ARG A 461 41.480 -9.078 -10.275 1.00 1.00 H new ATOM 0 HD3 ARG A 461 42.918 -10.019 -9.932 1.00 1.00 H new ATOM 0 HE ARG A 461 40.812 -11.652 -11.142 1.00 1.00 H new ATOM 0 HH11 ARG A 461 43.385 -9.331 -11.683 1.00 1.00 H new ATOM 0 HH12 ARG A 461 43.686 -9.854 -13.344 1.00 1.00 H new ATOM 0 HH21 ARG A 461 41.207 -12.318 -13.277 1.00 1.00 H new ATOM 0 HH22 ARG A 461 42.463 -11.532 -14.239 1.00 1.00 H new ATOM 540 N PHE A 462 44.394 -8.866 -7.823 1.00 1.00 N ATOM 541 CA PHE A 462 45.610 -8.631 -8.595 1.00 1.00 C ATOM 542 C PHE A 462 46.802 -9.308 -7.942 1.00 1.00 C ATOM 543 O PHE A 462 47.593 -9.967 -8.607 1.00 1.00 O ATOM 544 CB PHE A 462 45.874 -7.128 -8.709 1.00 1.00 C ATOM 545 CG PHE A 462 47.128 -6.896 -9.518 1.00 1.00 C ATOM 546 CD1 PHE A 462 47.110 -7.074 -10.907 1.00 1.00 C ATOM 547 CD2 PHE A 462 48.310 -6.501 -8.879 1.00 1.00 C ATOM 548 CE1 PHE A 462 48.273 -6.859 -11.655 1.00 1.00 C ATOM 549 CE2 PHE A 462 49.472 -6.286 -9.628 1.00 1.00 C ATOM 550 CZ PHE A 462 49.454 -6.465 -11.016 1.00 1.00 C ATOM 0 H PHE A 462 43.972 -8.017 -7.448 1.00 1.00 H new ATOM 0 HA PHE A 462 45.470 -9.053 -9.590 1.00 1.00 H new ATOM 0 HB2 PHE A 462 45.026 -6.634 -9.183 1.00 1.00 H new ATOM 0 HB3 PHE A 462 45.983 -6.691 -7.716 1.00 1.00 H new ATOM 0 HD1 PHE A 462 46.199 -7.377 -11.401 1.00 1.00 H new ATOM 0 HD2 PHE A 462 48.325 -6.362 -7.808 1.00 1.00 H new ATOM 0 HE1 PHE A 462 48.259 -6.997 -12.726 1.00 1.00 H new ATOM 0 HE2 PHE A 462 50.383 -5.982 -9.135 1.00 1.00 H new ATOM 0 HZ PHE A 462 50.351 -6.299 -11.594 1.00 1.00 H new ATOM 560 N CYS A 463 46.919 -9.155 -6.633 1.00 1.00 N ATOM 561 CA CYS A 463 48.000 -9.766 -5.884 1.00 1.00 C ATOM 562 C CYS A 463 47.691 -11.232 -5.631 1.00 1.00 C ATOM 563 O CYS A 463 48.580 -12.021 -5.313 1.00 1.00 O ATOM 564 CB CYS A 463 48.190 -9.027 -4.559 1.00 1.00 C ATOM 565 SG CYS A 463 47.167 -9.801 -3.287 1.00 1.00 S ATOM 0 H CYS A 463 46.272 -8.608 -6.065 1.00 1.00 H new ATOM 0 HA CYS A 463 48.922 -9.699 -6.462 1.00 1.00 H new ATOM 0 HB2 CYS A 463 49.239 -9.053 -4.263 1.00 1.00 H new ATOM 0 HB3 CYS A 463 47.916 -7.978 -4.673 1.00 1.00 H new ATOM 0 HG CYS A 463 46.036 -10.174 -3.807 1.00 1.00 H new ATOM 571 N GLY A 464 46.418 -11.588 -5.775 1.00 1.00 N ATOM 572 CA GLY A 464 46.003 -12.966 -5.554 1.00 1.00 C ATOM 573 C GLY A 464 46.632 -13.909 -6.575 1.00 1.00 C ATOM 574 O GLY A 464 47.214 -14.929 -6.208 1.00 1.00 O ATOM 0 H GLY A 464 45.667 -10.951 -6.040 1.00 1.00 H new ATOM 0 HA2 GLY A 464 46.286 -13.276 -4.548 1.00 1.00 H new ATOM 0 HA3 GLY A 464 44.917 -13.034 -5.615 1.00 1.00 H new ATOM 578 N ILE A 465 46.514 -13.569 -7.857 1.00 1.00 N ATOM 579 CA ILE A 465 47.083 -14.408 -8.910 1.00 1.00 C ATOM 580 C ILE A 465 48.609 -14.397 -8.836 1.00 1.00 C ATOM 581 O ILE A 465 49.252 -15.434 -8.994 1.00 1.00 O ATOM 582 CB ILE A 465 46.626 -13.921 -10.289 1.00 1.00 C ATOM 583 CG1 ILE A 465 47.013 -14.951 -11.355 1.00 1.00 C ATOM 584 CG2 ILE A 465 47.300 -12.587 -10.611 1.00 1.00 C ATOM 585 CD1 ILE A 465 46.319 -14.605 -12.673 1.00 1.00 C ATOM 0 H ILE A 465 46.037 -12.731 -8.189 1.00 1.00 H new ATOM 0 HA ILE A 465 46.730 -15.428 -8.761 1.00 1.00 H new ATOM 0 HB ILE A 465 45.544 -13.793 -10.282 1.00 1.00 H new ATOM 0 HG12 ILE A 465 48.094 -14.960 -11.492 1.00 1.00 H new ATOM 0 HG13 ILE A 465 46.725 -15.951 -11.031 1.00 1.00 H new ATOM 0 HG21 ILE A 465 46.974 -12.242 -11.592 1.00 1.00 H new ATOM 0 HG22 ILE A 465 47.025 -11.849 -9.857 1.00 1.00 H new ATOM 0 HG23 ILE A 465 48.382 -12.717 -10.614 1.00 1.00 H new ATOM 0 HD11 ILE A 465 46.594 -15.337 -13.432 1.00 1.00 H new ATOM 0 HD12 ILE A 465 45.239 -14.619 -12.530 1.00 1.00 H new ATOM 0 HD13 ILE A 465 46.629 -13.612 -12.998 1.00 1.00 H new