USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 268 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 12 GLN : amide:sc= -0.788 K(o=-0.79,f=-1.9!) USER MOD Single : A 19 THR OG1 : rot 84:sc= 1.12 USER MOD Single : A 29 HIS : no HD1:sc= -0.291 X(o=-0.29,f=-0.037) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 84:sc= 1.28 USER MOD Single : A 39 ASN : amide:sc= 0 X(o=0,f=0.43) USER MOD ----------------------------------------------------------------- ATOM 215 N GLN A 12 -3.320 -18.682 -2.589 1.00 0.00 N ATOM 216 CA GLN A 12 -2.849 -17.945 -1.421 1.00 0.00 C ATOM 217 C GLN A 12 -1.491 -17.307 -1.693 1.00 0.00 C ATOM 218 O GLN A 12 -1.207 -16.205 -1.226 1.00 0.00 O ATOM 219 CB GLN A 12 -2.754 -18.875 -0.210 1.00 0.00 C ATOM 220 CG GLN A 12 -2.683 -18.138 1.117 1.00 0.00 C ATOM 221 CD GLN A 12 -3.825 -17.158 1.303 1.00 0.00 C ATOM 222 OE1 GLN A 12 -3.825 -16.071 0.727 1.00 0.00 O ATOM 223 NE2 GLN A 12 -4.807 -17.541 2.113 1.00 0.00 N ATOM 0 HA GLN A 12 -3.567 -17.153 -1.208 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -3.619 -19.538 -0.202 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -1.871 -19.505 -0.314 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -2.695 -18.862 1.931 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -1.736 -17.602 1.180 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -4.765 -18.452 2.570 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -5.602 -16.924 2.278 1.00 0.00 H new ATOM 232 N ALA A 13 -0.656 -18.009 -2.451 1.00 0.00 N ATOM 233 CA ALA A 13 0.673 -17.514 -2.788 1.00 0.00 C ATOM 234 C ALA A 13 0.587 -16.251 -3.634 1.00 0.00 C ATOM 235 O ALA A 13 1.276 -15.265 -3.368 1.00 0.00 O ATOM 236 CB ALA A 13 1.467 -18.588 -3.517 1.00 0.00 C ATOM 0 H ALA A 13 -0.877 -18.924 -2.844 1.00 0.00 H new ATOM 0 HA ALA A 13 1.188 -17.265 -1.860 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.457 -18.205 -3.763 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.566 -19.465 -2.877 1.00 0.00 H new ATOM 0 HB3 ALA A 13 0.947 -18.865 -4.434 1.00 0.00 H new ATOM 242 N LEU A 14 -0.268 -16.282 -4.651 1.00 0.00 N ATOM 243 CA LEU A 14 -0.440 -15.135 -5.532 1.00 0.00 C ATOM 244 C LEU A 14 -1.068 -13.976 -4.772 1.00 0.00 C ATOM 245 O LEU A 14 -0.735 -12.813 -5.003 1.00 0.00 O ATOM 246 CB LEU A 14 -1.310 -15.510 -6.733 1.00 0.00 C ATOM 247 CG LEU A 14 -0.843 -16.739 -7.514 1.00 0.00 C ATOM 248 CD1 LEU A 14 -2.016 -17.399 -8.221 1.00 0.00 C ATOM 249 CD2 LEU A 14 0.237 -16.354 -8.514 1.00 0.00 C ATOM 0 H LEU A 14 -0.850 -17.086 -4.884 1.00 0.00 H new ATOM 0 HA LEU A 14 0.541 -14.827 -5.895 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -2.328 -15.686 -6.384 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.349 -14.659 -7.414 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.420 -17.456 -6.810 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.665 -18.272 -8.772 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.757 -17.709 -7.484 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -2.468 -16.690 -8.915 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.558 -17.240 -9.062 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.161 -15.619 -9.214 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.088 -15.927 -7.984 1.00 0.00 H new ATOM 261 N VAL A 15 -1.967 -14.303 -3.853 1.00 0.00 N ATOM 262 CA VAL A 15 -2.630 -13.292 -3.043 1.00 0.00 C ATOM 263 C VAL A 15 -1.651 -12.677 -2.048 1.00 0.00 C ATOM 264 O VAL A 15 -1.806 -11.527 -1.640 1.00 0.00 O ATOM 265 CB VAL A 15 -3.828 -13.880 -2.274 1.00 0.00 C ATOM 266 CG1 VAL A 15 -4.600 -12.780 -1.563 1.00 0.00 C ATOM 267 CG2 VAL A 15 -4.738 -14.658 -3.214 1.00 0.00 C ATOM 0 H VAL A 15 -2.253 -15.261 -3.651 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.995 -12.522 -3.723 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.448 -14.570 -1.521 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -5.442 -13.216 -1.026 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -3.943 -12.272 -0.857 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -4.969 -12.063 -2.296 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -5.578 -15.066 -2.652 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -5.111 -13.993 -3.993 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -4.177 -15.473 -3.671 1.00 0.00 H new ATOM 277 N GLY A 16 -0.637 -13.450 -1.667 1.00 0.00 N ATOM 278 CA GLY A 16 0.357 -12.964 -0.729 1.00 0.00 C ATOM 279 C GLY A 16 1.312 -11.982 -1.370 1.00 0.00 C ATOM 280 O GLY A 16 1.552 -10.898 -0.841 1.00 0.00 O ATOM 0 H GLY A 16 -0.487 -14.405 -1.992 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.143 -12.486 0.113 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.920 -13.807 -0.328 1.00 0.00 H new ATOM 284 N LEU A 17 1.850 -12.361 -2.524 1.00 0.00 N ATOM 285 CA LEU A 17 2.778 -11.500 -3.253 1.00 0.00 C ATOM 286 C LEU A 17 2.071 -10.232 -3.687 1.00 0.00 C ATOM 287 O LEU A 17 2.484 -9.119 -3.359 1.00 0.00 O ATOM 288 CB LEU A 17 3.323 -12.203 -4.499 1.00 0.00 C ATOM 289 CG LEU A 17 3.562 -13.703 -4.363 1.00 0.00 C ATOM 290 CD1 LEU A 17 3.135 -14.428 -5.631 1.00 0.00 C ATOM 291 CD2 LEU A 17 5.021 -13.985 -4.046 1.00 0.00 C ATOM 0 H LEU A 17 1.661 -13.256 -2.975 1.00 0.00 H new ATOM 0 HA LEU A 17 3.607 -11.265 -2.585 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.626 -12.038 -5.320 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.263 -11.728 -4.779 1.00 0.00 H new ATOM 0 HG LEU A 17 2.957 -14.075 -3.537 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.313 -15.497 -5.516 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.074 -14.254 -5.810 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.712 -14.053 -6.476 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.172 -15.060 -3.953 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.649 -13.599 -4.849 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.290 -13.498 -3.109 1.00 0.00 H new ATOM 303 N ALA A 18 1.004 -10.427 -4.443 1.00 0.00 N ATOM 304 CA ALA A 18 0.209 -9.319 -4.962 1.00 0.00 C ATOM 305 C ALA A 18 -0.239 -8.374 -3.849 1.00 0.00 C ATOM 306 O ALA A 18 -0.092 -7.158 -3.963 1.00 0.00 O ATOM 307 CB ALA A 18 -0.999 -9.849 -5.720 1.00 0.00 C ATOM 0 H ALA A 18 0.663 -11.349 -4.715 1.00 0.00 H new ATOM 0 HA ALA A 18 0.840 -8.750 -5.644 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.584 -9.013 -6.102 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -0.664 -10.468 -6.552 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -1.616 -10.447 -5.049 1.00 0.00 H new ATOM 313 N THR A 19 -0.788 -8.934 -2.777 1.00 0.00 N ATOM 314 CA THR A 19 -1.256 -8.127 -1.655 1.00 0.00 C ATOM 315 C THR A 19 -0.086 -7.477 -0.920 1.00 0.00 C ATOM 316 O THR A 19 -0.185 -6.342 -0.464 1.00 0.00 O ATOM 317 CB THR A 19 -2.075 -8.980 -0.685 1.00 0.00 C ATOM 318 OG1 THR A 19 -3.202 -9.538 -1.338 1.00 0.00 O ATOM 319 CG2 THR A 19 -2.581 -8.206 0.515 1.00 0.00 C ATOM 0 H THR A 19 -0.920 -9.939 -2.661 1.00 0.00 H new ATOM 0 HA THR A 19 -1.892 -7.337 -2.055 1.00 0.00 H new ATOM 0 HB THR A 19 -1.393 -9.755 -0.337 1.00 0.00 H new ATOM 0 HG1 THR A 19 -2.938 -10.360 -1.802 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.154 -8.871 1.162 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.735 -7.801 1.070 1.00 0.00 H new ATOM 0 HG23 THR A 19 -3.219 -7.389 0.178 1.00 0.00 H new ATOM 327 N PHE A 20 1.017 -8.209 -0.803 1.00 0.00 N ATOM 328 CA PHE A 20 2.204 -7.706 -0.115 1.00 0.00 C ATOM 329 C PHE A 20 2.740 -6.442 -0.783 1.00 0.00 C ATOM 330 O PHE A 20 2.949 -5.424 -0.126 1.00 0.00 O ATOM 331 CB PHE A 20 3.294 -8.780 -0.084 1.00 0.00 C ATOM 332 CG PHE A 20 4.540 -8.350 0.639 1.00 0.00 C ATOM 333 CD1 PHE A 20 5.497 -7.581 -0.003 1.00 0.00 C ATOM 334 CD2 PHE A 20 4.751 -8.713 1.959 1.00 0.00 C ATOM 335 CE1 PHE A 20 6.643 -7.183 0.658 1.00 0.00 C ATOM 336 CE2 PHE A 20 5.896 -8.318 2.626 1.00 0.00 C ATOM 337 CZ PHE A 20 6.843 -7.552 1.975 1.00 0.00 C ATOM 0 H PHE A 20 1.115 -9.153 -1.176 1.00 0.00 H new ATOM 0 HA PHE A 20 1.916 -7.455 0.906 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.897 -9.675 0.394 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.553 -9.053 -1.107 1.00 0.00 H new ATOM 0 HD1 PHE A 20 5.345 -7.289 -1.032 1.00 0.00 H new ATOM 0 HD2 PHE A 20 4.013 -9.311 2.473 1.00 0.00 H new ATOM 0 HE1 PHE A 20 7.382 -6.584 0.146 1.00 0.00 H new ATOM 0 HE2 PHE A 20 6.050 -8.608 3.655 1.00 0.00 H new ATOM 0 HZ PHE A 20 7.738 -7.242 2.494 1.00 0.00 H new ATOM 347 N LEU A 21 2.967 -6.512 -2.089 1.00 0.00 N ATOM 348 CA LEU A 21 3.478 -5.365 -2.831 1.00 0.00 C ATOM 349 C LEU A 21 2.450 -4.238 -2.862 1.00 0.00 C ATOM 350 O LEU A 21 2.769 -3.082 -2.577 1.00 0.00 O ATOM 351 CB LEU A 21 3.855 -5.775 -4.257 1.00 0.00 C ATOM 352 CG LEU A 21 2.741 -6.458 -5.053 1.00 0.00 C ATOM 353 CD1 LEU A 21 1.934 -5.432 -5.836 1.00 0.00 C ATOM 354 CD2 LEU A 21 3.325 -7.509 -5.988 1.00 0.00 C ATOM 0 H LEU A 21 2.807 -7.346 -2.654 1.00 0.00 H new ATOM 0 HA LEU A 21 4.371 -5.003 -2.322 1.00 0.00 H new ATOM 0 HB2 LEU A 21 4.176 -4.887 -4.801 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.712 -6.447 -4.210 1.00 0.00 H new ATOM 0 HG LEU A 21 2.070 -6.954 -4.352 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.147 -5.938 -6.395 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.486 -4.717 -5.145 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.590 -4.905 -6.529 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.520 -7.986 -6.547 1.00 0.00 H new ATOM 0 HD22 LEU A 21 4.017 -7.034 -6.683 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.856 -8.261 -5.404 1.00 0.00 H new ATOM 366 N PHE A 22 1.217 -4.584 -3.217 1.00 0.00 N ATOM 367 CA PHE A 22 0.132 -3.610 -3.296 1.00 0.00 C ATOM 368 C PHE A 22 -0.027 -2.832 -1.991 1.00 0.00 C ATOM 369 O PHE A 22 -0.113 -1.604 -1.998 1.00 0.00 O ATOM 370 CB PHE A 22 -1.182 -4.312 -3.643 1.00 0.00 C ATOM 371 CG PHE A 22 -2.197 -3.405 -4.278 1.00 0.00 C ATOM 372 CD1 PHE A 22 -1.911 -2.745 -5.462 1.00 0.00 C ATOM 373 CD2 PHE A 22 -3.437 -3.213 -3.689 1.00 0.00 C ATOM 374 CE1 PHE A 22 -2.844 -1.910 -6.048 1.00 0.00 C ATOM 375 CE2 PHE A 22 -4.373 -2.379 -4.270 1.00 0.00 C ATOM 376 CZ PHE A 22 -4.076 -1.727 -5.451 1.00 0.00 C ATOM 0 H PHE A 22 0.942 -5.537 -3.456 1.00 0.00 H new ATOM 0 HA PHE A 22 0.386 -2.899 -4.082 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.974 -5.141 -4.319 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -1.607 -4.740 -2.735 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.949 -2.884 -5.932 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.674 -3.721 -2.766 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.610 -1.401 -6.972 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -5.336 -2.237 -3.801 1.00 0.00 H new ATOM 0 HZ PHE A 22 -4.806 -1.075 -5.907 1.00 0.00 H new ATOM 386 N VAL A 23 -0.079 -3.552 -0.873 1.00 0.00 N ATOM 387 CA VAL A 23 -0.245 -2.926 0.430 1.00 0.00 C ATOM 388 C VAL A 23 0.961 -2.068 0.799 1.00 0.00 C ATOM 389 O VAL A 23 0.813 -0.922 1.215 1.00 0.00 O ATOM 390 CB VAL A 23 -0.477 -3.981 1.529 1.00 0.00 C ATOM 391 CG1 VAL A 23 -1.686 -4.841 1.200 1.00 0.00 C ATOM 392 CG2 VAL A 23 0.756 -4.848 1.729 1.00 0.00 C ATOM 0 H VAL A 23 -0.008 -4.569 -0.846 1.00 0.00 H new ATOM 0 HA VAL A 23 -1.123 -2.283 0.361 1.00 0.00 H new ATOM 0 HB VAL A 23 -0.671 -3.453 2.463 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.833 -5.579 1.988 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -2.572 -4.210 1.125 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -1.522 -5.351 0.251 1.00 0.00 H new ATOM 0 HG21 VAL A 23 0.561 -5.583 2.510 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.994 -5.363 0.798 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.598 -4.221 2.022 1.00 0.00 H new ATOM 402 N LEU A 24 2.153 -2.632 0.646 1.00 0.00 N ATOM 403 CA LEU A 24 3.388 -1.922 0.965 1.00 0.00 C ATOM 404 C LEU A 24 3.446 -0.565 0.267 1.00 0.00 C ATOM 405 O LEU A 24 3.443 0.483 0.916 1.00 0.00 O ATOM 406 CB LEU A 24 4.597 -2.766 0.559 1.00 0.00 C ATOM 407 CG LEU A 24 5.821 -2.613 1.459 1.00 0.00 C ATOM 408 CD1 LEU A 24 6.409 -1.219 1.320 1.00 0.00 C ATOM 409 CD2 LEU A 24 5.451 -2.899 2.906 1.00 0.00 C ATOM 0 H LEU A 24 2.292 -3.582 0.302 1.00 0.00 H new ATOM 0 HA LEU A 24 3.408 -1.751 2.041 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.302 -3.815 0.548 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.879 -2.503 -0.461 1.00 0.00 H new ATOM 0 HG LEU A 24 6.576 -3.335 1.148 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.281 -1.126 1.968 1.00 0.00 H new ATOM 0 HD12 LEU A 24 6.706 -1.051 0.285 1.00 0.00 H new ATOM 0 HD13 LEU A 24 5.662 -0.479 1.608 1.00 0.00 H new ATOM 0 HD21 LEU A 24 6.333 -2.786 3.536 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.681 -2.198 3.230 1.00 0.00 H new ATOM 0 HD23 LEU A 24 5.073 -3.918 2.990 1.00 0.00 H new ATOM 421 N ALA A 25 3.502 -0.593 -1.060 1.00 0.00 N ATOM 422 CA ALA A 25 3.566 0.631 -1.850 1.00 0.00 C ATOM 423 C ALA A 25 2.374 1.536 -1.561 1.00 0.00 C ATOM 424 O ALA A 25 2.485 2.762 -1.615 1.00 0.00 O ATOM 425 CB ALA A 25 3.629 0.298 -3.333 1.00 0.00 C ATOM 0 H ALA A 25 3.504 -1.451 -1.612 1.00 0.00 H new ATOM 0 HA ALA A 25 4.472 1.168 -1.569 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.676 1.221 -3.911 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.516 -0.302 -3.534 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.739 -0.263 -3.618 1.00 0.00 H new ATOM 431 N LEU A 26 1.236 0.928 -1.245 1.00 0.00 N ATOM 432 CA LEU A 26 0.028 1.684 -0.940 1.00 0.00 C ATOM 433 C LEU A 26 0.223 2.525 0.318 1.00 0.00 C ATOM 434 O LEU A 26 -0.065 3.721 0.329 1.00 0.00 O ATOM 435 CB LEU A 26 -1.160 0.737 -0.756 1.00 0.00 C ATOM 436 CG LEU A 26 -1.951 0.436 -2.031 1.00 0.00 C ATOM 437 CD1 LEU A 26 -2.912 -0.721 -1.802 1.00 0.00 C ATOM 438 CD2 LEU A 26 -2.705 1.673 -2.494 1.00 0.00 C ATOM 0 H LEU A 26 1.125 -0.085 -1.194 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.177 2.351 -1.777 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -0.795 -0.203 -0.342 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -1.838 1.168 -0.019 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.248 0.149 -2.813 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.466 -0.921 -2.719 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -2.350 -1.610 -1.517 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -3.610 -0.462 -1.006 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -3.262 1.441 -3.402 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.398 1.990 -1.714 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.996 2.476 -2.698 1.00 0.00 H new ATOM 450 N LEU A 27 0.720 1.889 1.374 1.00 0.00 N ATOM 451 CA LEU A 27 0.959 2.574 2.639 1.00 0.00 C ATOM 452 C LEU A 27 2.002 3.673 2.474 1.00 0.00 C ATOM 453 O LEU A 27 1.891 4.740 3.074 1.00 0.00 O ATOM 454 CB LEU A 27 1.418 1.576 3.705 1.00 0.00 C ATOM 455 CG LEU A 27 0.695 0.229 3.685 1.00 0.00 C ATOM 456 CD1 LEU A 27 1.555 -0.852 4.321 1.00 0.00 C ATOM 457 CD2 LEU A 27 -0.651 0.332 4.388 1.00 0.00 C ATOM 0 H LEU A 27 0.965 0.899 1.379 1.00 0.00 H new ATOM 0 HA LEU A 27 0.022 3.031 2.958 1.00 0.00 H new ATOM 0 HB2 LEU A 27 2.486 1.400 3.580 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.283 2.029 4.687 1.00 0.00 H new ATOM 0 HG LEU A 27 0.516 -0.048 2.646 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.022 -1.802 4.297 1.00 0.00 H new ATOM 0 HD12 LEU A 27 2.490 -0.946 3.768 1.00 0.00 H new ATOM 0 HD13 LEU A 27 1.771 -0.584 5.355 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -1.150 -0.637 4.363 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.498 0.635 5.424 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.270 1.072 3.881 1.00 0.00 H new ATOM 468 N ILE A 28 3.017 3.406 1.657 1.00 0.00 N ATOM 469 CA ILE A 28 4.076 4.380 1.420 1.00 0.00 C ATOM 470 C ILE A 28 3.527 5.638 0.756 1.00 0.00 C ATOM 471 O ILE A 28 3.586 6.729 1.325 1.00 0.00 O ATOM 472 CB ILE A 28 5.199 3.791 0.542 1.00 0.00 C ATOM 473 CG1 ILE A 28 5.716 2.485 1.145 1.00 0.00 C ATOM 474 CG2 ILE A 28 6.334 4.794 0.386 1.00 0.00 C ATOM 475 CD1 ILE A 28 6.269 1.523 0.117 1.00 0.00 C ATOM 0 H ILE A 28 3.128 2.528 1.151 1.00 0.00 H new ATOM 0 HA ILE A 28 4.490 4.640 2.394 1.00 0.00 H new ATOM 0 HB ILE A 28 4.791 3.577 -0.446 1.00 0.00 H new ATOM 0 HG12 ILE A 28 6.494 2.713 1.873 1.00 0.00 H new ATOM 0 HG13 ILE A 28 4.905 1.998 1.687 1.00 0.00 H new ATOM 0 HG21 ILE A 28 7.118 4.362 -0.236 1.00 0.00 H new ATOM 0 HG22 ILE A 28 5.956 5.701 -0.085 1.00 0.00 H new ATOM 0 HG23 ILE A 28 6.742 5.037 1.367 1.00 0.00 H new ATOM 0 HD11 ILE A 28 6.618 0.619 0.616 1.00 0.00 H new ATOM 0 HD12 ILE A 28 5.487 1.265 -0.598 1.00 0.00 H new ATOM 0 HD13 ILE A 28 7.101 1.991 -0.409 1.00 0.00 H new ATOM 487 N HIS A 29 2.995 5.481 -0.452 1.00 0.00 N ATOM 488 CA HIS A 29 2.436 6.606 -1.195 1.00 0.00 C ATOM 489 C HIS A 29 1.292 7.257 -0.424 1.00 0.00 C ATOM 490 O HIS A 29 1.142 8.473 -0.430 1.00 0.00 O ATOM 491 CB HIS A 29 1.943 6.142 -2.566 1.00 0.00 C ATOM 492 CG HIS A 29 2.973 6.264 -3.646 1.00 0.00 C ATOM 493 ND1 HIS A 29 3.141 5.321 -4.638 1.00 0.00 N ATOM 494 CD2 HIS A 29 3.893 7.229 -3.888 1.00 0.00 C ATOM 495 CE1 HIS A 29 4.119 5.700 -5.442 1.00 0.00 C ATOM 496 NE2 HIS A 29 4.591 6.854 -5.009 1.00 0.00 N ATOM 0 H HIS A 29 2.939 4.586 -0.938 1.00 0.00 H new ATOM 0 HA HIS A 29 3.224 7.347 -1.330 1.00 0.00 H new ATOM 0 HB2 HIS A 29 1.624 5.102 -2.495 1.00 0.00 H new ATOM 0 HB3 HIS A 29 1.066 6.726 -2.844 1.00 0.00 H new ATOM 0 HD2 HIS A 29 4.048 8.126 -3.307 1.00 0.00 H new ATOM 0 HE1 HIS A 29 4.472 5.158 -6.307 1.00 0.00 H new ATOM 0 HE2 HIS A 29 5.351 7.382 -5.438 1.00 0.00 H new ATOM 505 N PHE A 30 0.485 6.436 0.229 1.00 0.00 N ATOM 506 CA PHE A 30 -0.654 6.921 0.998 1.00 0.00 C ATOM 507 C PHE A 30 -0.213 7.776 2.183 1.00 0.00 C ATOM 508 O PHE A 30 -0.783 8.837 2.433 1.00 0.00 O ATOM 509 CB PHE A 30 -1.495 5.743 1.495 1.00 0.00 C ATOM 510 CG PHE A 30 -2.737 6.160 2.229 1.00 0.00 C ATOM 511 CD1 PHE A 30 -3.608 7.084 1.676 1.00 0.00 C ATOM 512 CD2 PHE A 30 -3.033 5.627 3.474 1.00 0.00 C ATOM 513 CE1 PHE A 30 -4.752 7.470 2.349 1.00 0.00 C ATOM 514 CE2 PHE A 30 -4.175 6.008 4.152 1.00 0.00 C ATOM 515 CZ PHE A 30 -5.036 6.930 3.589 1.00 0.00 C ATOM 0 H PHE A 30 0.598 5.422 0.242 1.00 0.00 H new ATOM 0 HA PHE A 30 -1.254 7.546 0.337 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -1.777 5.123 0.644 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.885 5.123 2.152 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -3.391 7.508 0.707 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -2.363 4.906 3.919 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -5.422 8.192 1.907 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -4.394 5.585 5.121 1.00 0.00 H new ATOM 0 HZ PHE A 30 -5.930 7.228 4.117 1.00 0.00 H new ATOM 525 N ILE A 31 0.793 7.312 2.918 1.00 0.00 N ATOM 526 CA ILE A 31 1.283 8.050 4.077 1.00 0.00 C ATOM 527 C ILE A 31 1.981 9.344 3.660 1.00 0.00 C ATOM 528 O ILE A 31 1.715 10.405 4.221 1.00 0.00 O ATOM 529 CB ILE A 31 2.230 7.187 4.949 1.00 0.00 C ATOM 530 CG1 ILE A 31 1.995 7.481 6.431 1.00 0.00 C ATOM 531 CG2 ILE A 31 3.692 7.419 4.587 1.00 0.00 C ATOM 532 CD1 ILE A 31 0.924 6.616 7.057 1.00 0.00 C ATOM 0 H ILE A 31 1.281 6.436 2.734 1.00 0.00 H new ATOM 0 HA ILE A 31 0.411 8.307 4.678 1.00 0.00 H new ATOM 0 HB ILE A 31 2.004 6.139 4.752 1.00 0.00 H new ATOM 0 HG12 ILE A 31 2.929 7.338 6.974 1.00 0.00 H new ATOM 0 HG13 ILE A 31 1.717 8.529 6.545 1.00 0.00 H new ATOM 0 HG21 ILE A 31 4.326 6.797 5.219 1.00 0.00 H new ATOM 0 HG22 ILE A 31 3.854 7.158 3.541 1.00 0.00 H new ATOM 0 HG23 ILE A 31 3.943 8.468 4.742 1.00 0.00 H new ATOM 0 HD11 ILE A 31 0.812 6.880 8.109 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.022 6.776 6.540 1.00 0.00 H new ATOM 0 HD13 ILE A 31 1.209 5.567 6.975 1.00 0.00 H new ATOM 544 N LEU A 32 2.873 9.253 2.677 1.00 0.00 N ATOM 545 CA LEU A 32 3.595 10.426 2.202 1.00 0.00 C ATOM 546 C LEU A 32 2.634 11.407 1.542 1.00 0.00 C ATOM 547 O LEU A 32 2.656 12.603 1.828 1.00 0.00 O ATOM 548 CB LEU A 32 4.702 10.027 1.223 1.00 0.00 C ATOM 549 CG LEU A 32 4.238 9.258 -0.016 1.00 0.00 C ATOM 550 CD1 LEU A 32 3.866 10.220 -1.134 1.00 0.00 C ATOM 551 CD2 LEU A 32 5.325 8.298 -0.479 1.00 0.00 C ATOM 0 H LEU A 32 3.111 8.385 2.198 1.00 0.00 H new ATOM 0 HA LEU A 32 4.059 10.911 3.061 1.00 0.00 H new ATOM 0 HB2 LEU A 32 5.218 10.930 0.897 1.00 0.00 H new ATOM 0 HB3 LEU A 32 5.432 9.418 1.756 1.00 0.00 H new ATOM 0 HG LEU A 32 3.352 8.680 0.247 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.539 9.655 -2.007 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.059 10.871 -0.800 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.734 10.824 -1.398 1.00 0.00 H new ATOM 0 HD21 LEU A 32 4.982 7.758 -1.361 1.00 0.00 H new ATOM 0 HD22 LEU A 32 6.226 8.860 -0.726 1.00 0.00 H new ATOM 0 HD23 LEU A 32 5.547 7.588 0.318 1.00 0.00 H new ATOM 563 N LEU A 33 1.786 10.887 0.662 1.00 0.00 N ATOM 564 CA LEU A 33 0.806 11.709 -0.033 1.00 0.00 C ATOM 565 C LEU A 33 -0.159 12.345 0.965 1.00 0.00 C ATOM 566 O LEU A 33 -0.461 13.536 0.886 1.00 0.00 O ATOM 567 CB LEU A 33 0.051 10.870 -1.081 1.00 0.00 C ATOM 568 CG LEU A 33 -1.207 10.140 -0.595 1.00 0.00 C ATOM 569 CD1 LEU A 33 -2.376 11.106 -0.459 1.00 0.00 C ATOM 570 CD2 LEU A 33 -1.561 9.010 -1.552 1.00 0.00 C ATOM 0 H LEU A 33 1.759 9.898 0.414 1.00 0.00 H new ATOM 0 HA LEU A 33 1.326 12.512 -0.555 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.232 11.526 -1.904 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.740 10.129 -1.486 1.00 0.00 H new ATOM 0 HG LEU A 33 -1.000 9.717 0.388 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -3.257 10.565 -0.113 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -2.123 11.885 0.260 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -2.587 11.561 -1.427 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -2.456 8.499 -1.197 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -1.747 9.419 -2.545 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -0.734 8.302 -1.601 1.00 0.00 H new ATOM 582 N SER A 34 -0.637 11.536 1.906 1.00 0.00 N ATOM 583 CA SER A 34 -1.567 12.002 2.929 1.00 0.00 C ATOM 584 C SER A 34 -0.939 13.085 3.801 1.00 0.00 C ATOM 585 O SER A 34 -1.491 14.173 3.944 1.00 0.00 O ATOM 586 CB SER A 34 -2.024 10.833 3.804 1.00 0.00 C ATOM 587 OG SER A 34 -2.815 11.285 4.889 1.00 0.00 O ATOM 0 H SER A 34 -0.393 10.548 1.981 1.00 0.00 H new ATOM 0 HA SER A 34 -2.430 12.432 2.420 1.00 0.00 H new ATOM 0 HB2 SER A 34 -2.596 10.127 3.202 1.00 0.00 H new ATOM 0 HB3 SER A 34 -1.154 10.297 4.183 1.00 0.00 H new ATOM 0 HG SER A 34 -3.095 10.518 5.431 1.00 0.00 H new ATOM 593 N THR A 35 0.210 12.774 4.394 1.00 0.00 N ATOM 594 CA THR A 35 0.902 13.721 5.263 1.00 0.00 C ATOM 595 C THR A 35 1.323 14.972 4.496 1.00 0.00 C ATOM 596 O THR A 35 1.241 16.086 5.013 1.00 0.00 O ATOM 597 CB THR A 35 2.128 13.063 5.894 1.00 0.00 C ATOM 598 OG1 THR A 35 1.790 11.806 6.454 1.00 0.00 O ATOM 599 CG2 THR A 35 2.760 13.897 6.987 1.00 0.00 C ATOM 0 H THR A 35 0.681 11.875 4.289 1.00 0.00 H new ATOM 0 HA THR A 35 0.208 14.019 6.049 1.00 0.00 H new ATOM 0 HB THR A 35 2.847 12.954 5.082 1.00 0.00 H new ATOM 0 HG1 THR A 35 1.809 11.120 5.754 1.00 0.00 H new ATOM 0 HG21 THR A 35 3.625 13.371 7.392 1.00 0.00 H new ATOM 0 HG22 THR A 35 3.078 14.855 6.576 1.00 0.00 H new ATOM 0 HG23 THR A 35 2.033 14.066 7.782 1.00 0.00 H new ATOM 607 N GLU A 36 1.779 14.779 3.265 1.00 0.00 N ATOM 608 CA GLU A 36 2.220 15.890 2.427 1.00 0.00 C ATOM 609 C GLU A 36 1.062 16.827 2.097 1.00 0.00 C ATOM 610 O GLU A 36 1.116 18.021 2.388 1.00 0.00 O ATOM 611 CB GLU A 36 2.846 15.361 1.134 1.00 0.00 C ATOM 612 CG GLU A 36 3.391 16.455 0.231 1.00 0.00 C ATOM 613 CD GLU A 36 3.829 15.928 -1.122 1.00 0.00 C ATOM 614 OE1 GLU A 36 2.950 15.620 -1.953 1.00 0.00 O ATOM 615 OE2 GLU A 36 5.053 15.824 -1.350 1.00 0.00 O ATOM 0 H GLU A 36 1.854 13.863 2.823 1.00 0.00 H new ATOM 0 HA GLU A 36 2.967 16.454 2.985 1.00 0.00 H new ATOM 0 HB2 GLU A 36 3.653 14.673 1.386 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.098 14.788 0.586 1.00 0.00 H new ATOM 0 HG2 GLU A 36 2.627 17.219 0.089 1.00 0.00 H new ATOM 0 HG3 GLU A 36 4.237 16.938 0.720 1.00 0.00 H new ATOM 622 N ARG A 37 0.019 16.278 1.484 1.00 0.00 N ATOM 623 CA ARG A 37 -1.151 17.063 1.108 1.00 0.00 C ATOM 624 C ARG A 37 -1.862 17.616 2.340 1.00 0.00 C ATOM 625 O ARG A 37 -2.366 18.740 2.327 1.00 0.00 O ATOM 626 CB ARG A 37 -2.119 16.206 0.290 1.00 0.00 C ATOM 627 CG ARG A 37 -3.047 17.017 -0.601 1.00 0.00 C ATOM 628 CD ARG A 37 -2.298 17.646 -1.765 1.00 0.00 C ATOM 629 NE ARG A 37 -2.090 16.700 -2.860 1.00 0.00 N ATOM 630 CZ ARG A 37 -1.018 15.916 -2.975 1.00 0.00 C ATOM 631 NH1 ARG A 37 -0.053 15.953 -2.064 1.00 0.00 N ATOM 632 NH2 ARG A 37 -0.914 15.088 -4.006 1.00 0.00 N ATOM 0 H ARG A 37 -0.040 15.290 1.236 1.00 0.00 H new ATOM 0 HA ARG A 37 -0.813 17.904 0.502 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -1.546 15.516 -0.329 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -2.719 15.601 0.970 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -3.840 16.374 -0.983 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -3.527 17.798 -0.012 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -2.856 18.507 -2.132 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -1.333 18.016 -1.418 1.00 0.00 H new ATOM 0 HE ARG A 37 -2.809 16.636 -3.580 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -0.128 16.585 -1.267 1.00 0.00 H new ATOM 0 HH12 ARG A 37 0.763 15.349 -2.161 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -1.653 15.052 -4.708 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -0.095 14.487 -4.097 1.00 0.00 H new ATOM 646 N PHE A 38 -1.900 16.817 3.400 1.00 0.00 N ATOM 647 CA PHE A 38 -2.549 17.222 4.640 1.00 0.00 C ATOM 648 C PHE A 38 -1.878 18.457 5.230 1.00 0.00 C ATOM 649 O PHE A 38 -2.474 19.531 5.281 1.00 0.00 O ATOM 650 CB PHE A 38 -2.518 16.076 5.654 1.00 0.00 C ATOM 651 CG PHE A 38 -3.218 16.396 6.944 1.00 0.00 C ATOM 652 CD1 PHE A 38 -4.603 16.417 7.011 1.00 0.00 C ATOM 653 CD2 PHE A 38 -2.492 16.677 8.091 1.00 0.00 C ATOM 654 CE1 PHE A 38 -5.250 16.710 8.196 1.00 0.00 C ATOM 655 CE2 PHE A 38 -3.134 16.971 9.279 1.00 0.00 C ATOM 656 CZ PHE A 38 -4.514 16.989 9.332 1.00 0.00 C ATOM 0 H PHE A 38 -1.488 15.884 3.425 1.00 0.00 H new ATOM 0 HA PHE A 38 -3.586 17.470 4.413 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -2.980 15.195 5.208 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -1.481 15.819 5.867 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -5.183 16.202 6.126 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -1.413 16.666 8.056 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -6.329 16.721 8.235 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -2.557 17.187 10.166 1.00 0.00 H new ATOM 0 HZ PHE A 38 -5.017 17.221 10.259 1.00 0.00 H new ATOM 666 N ASN A 39 -0.633 18.296 5.669 1.00 0.00 N ATOM 667 CA ASN A 39 0.123 19.400 6.256 1.00 0.00 C ATOM 668 C ASN A 39 0.240 20.572 5.280 1.00 0.00 C ATOM 669 O ASN A 39 0.478 21.712 5.686 1.00 0.00 O ATOM 670 CB ASN A 39 1.519 18.924 6.661 1.00 0.00 C ATOM 671 CG ASN A 39 2.005 19.577 7.940 1.00 0.00 C ATOM 672 OD1 ASN A 39 1.986 20.801 8.072 1.00 0.00 O ATOM 673 ND2 ASN A 39 2.443 18.762 8.892 1.00 0.00 N ATOM 0 H ASN A 39 -0.126 17.412 5.630 1.00 0.00 H new ATOM 0 HA ASN A 39 -0.415 19.743 7.140 1.00 0.00 H new ATOM 0 HB2 ASN A 39 1.507 17.842 6.791 1.00 0.00 H new ATOM 0 HB3 ASN A 39 2.221 19.141 5.856 1.00 0.00 H new ATOM 0 HD21 ASN A 39 2.781 19.144 9.775 1.00 0.00 H new ATOM 0 HD22 ASN A 39 2.441 17.753 8.740 1.00 0.00 H new ATOM 680 N TRP A 40 0.050 20.283 3.997 1.00 0.00 N ATOM 681 CA TRP A 40 0.114 21.303 2.956 1.00 0.00 C ATOM 682 C TRP A 40 -1.065 22.241 3.099 1.00 0.00 C ATOM 683 O TRP A 40 -0.918 23.387 3.526 1.00 0.00 O ATOM 684 CB TRP A 40 0.116 20.658 1.566 1.00 0.00 C ATOM 685 CG TRP A 40 0.139 21.654 0.446 1.00 0.00 C ATOM 686 CD1 TRP A 40 0.922 22.769 0.358 1.00 0.00 C ATOM 687 CD2 TRP A 40 -0.657 21.626 -0.744 1.00 0.00 C ATOM 688 NE1 TRP A 40 0.661 23.436 -0.815 1.00 0.00 N ATOM 689 CE2 TRP A 40 -0.304 22.753 -1.508 1.00 0.00 C ATOM 690 CE3 TRP A 40 -1.633 20.756 -1.238 1.00 0.00 C ATOM 691 CZ2 TRP A 40 -0.894 23.033 -2.739 1.00 0.00 C ATOM 692 CZ3 TRP A 40 -2.217 21.034 -2.459 1.00 0.00 C ATOM 693 CH2 TRP A 40 -1.845 22.164 -3.198 1.00 0.00 C ATOM 0 H TRP A 40 -0.151 19.345 3.651 1.00 0.00 H new ATOM 0 HA TRP A 40 1.040 21.867 3.068 1.00 0.00 H new ATOM 0 HB2 TRP A 40 0.984 20.004 1.479 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -0.768 20.029 1.465 1.00 0.00 H new ATOM 0 HD1 TRP A 40 1.641 23.081 1.101 1.00 0.00 H new ATOM 0 HE1 TRP A 40 1.112 24.299 -1.120 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -1.926 19.882 -0.675 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -0.610 23.905 -3.310 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.973 20.369 -2.850 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -2.319 22.353 -4.150 1.00 0.00 H new ATOM 704 N LEU A 41 -2.247 21.728 2.781 1.00 0.00 N ATOM 705 CA LEU A 41 -3.462 22.504 2.920 1.00 0.00 C ATOM 706 C LEU A 41 -3.670 22.837 4.393 1.00 0.00 C ATOM 707 O LEU A 41 -4.430 23.742 4.739 1.00 0.00 O ATOM 708 CB LEU A 41 -4.661 21.723 2.378 1.00 0.00 C ATOM 709 CG LEU A 41 -6.000 22.462 2.444 1.00 0.00 C ATOM 710 CD1 LEU A 41 -6.304 23.134 1.115 1.00 0.00 C ATOM 711 CD2 LEU A 41 -7.119 21.504 2.827 1.00 0.00 C ATOM 0 H LEU A 41 -2.385 20.781 2.427 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.372 23.426 2.345 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -4.462 21.456 1.340 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.750 20.791 2.936 1.00 0.00 H new ATOM 0 HG LEU A 41 -5.930 23.234 3.211 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -7.260 23.654 1.181 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -5.516 23.850 0.881 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -6.355 22.380 0.329 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -8.064 22.046 2.869 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -7.189 20.710 2.083 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -6.907 21.068 3.803 1.00 0.00 H new ATOM 723 N GLU A 42 -2.972 22.096 5.258 1.00 0.00 N ATOM 724 CA GLU A 42 -3.064 22.309 6.689 1.00 0.00 C ATOM 725 C GLU A 42 -2.551 23.695 7.057 1.00 0.00 C ATOM 726 O GLU A 42 -3.240 24.470 7.722 1.00 0.00 O ATOM 727 CB GLU A 42 -2.263 21.253 7.450 1.00 0.00 C ATOM 728 CG GLU A 42 -2.304 21.427 8.960 1.00 0.00 C ATOM 729 CD GLU A 42 -3.680 21.165 9.540 1.00 0.00 C ATOM 730 OE1 GLU A 42 -4.432 20.363 8.946 1.00 0.00 O ATOM 731 OE2 GLU A 42 -4.006 21.760 10.588 1.00 0.00 O ATOM 0 H GLU A 42 -2.339 21.345 4.983 1.00 0.00 H new ATOM 0 HA GLU A 42 -4.114 22.227 6.970 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -2.647 20.265 7.196 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -1.226 21.287 7.117 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -1.585 20.749 9.420 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -1.994 22.441 9.214 1.00 0.00 H new