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= -2.14! C(o=-2.1!,f=-2!) USER MOD Single : A 19 THR OG1 : rot 116:sc= 1.07 USER MOD Single : A 29 HIS : no HD1:sc= -1.13 X(o=-1.1,f=-1.4) USER MOD Single : A 34 SER OG : rot -6:sc= -0.291 USER MOD Single : A 35 THR OG1 : rot 91:sc= 1.25 USER MOD Single : A 39 ASN : amide:sc= -0.0191 X(o=-0.019,f=0) USER MOD ----------------------------------------------------------------- ATOM 215 N GLN A 12 -3.666 -18.677 -3.211 1.00 0.00 N ATOM 216 CA GLN A 12 -3.193 -18.116 -1.950 1.00 0.00 C ATOM 217 C GLN A 12 -1.827 -17.462 -2.128 1.00 0.00 C ATOM 218 O GLN A 12 -1.554 -16.405 -1.558 1.00 0.00 O ATOM 219 CB GLN A 12 -3.116 -19.206 -0.878 1.00 0.00 C ATOM 220 CG GLN A 12 -2.828 -18.671 0.516 1.00 0.00 C ATOM 221 CD GLN A 12 -1.376 -18.276 0.704 1.00 0.00 C ATOM 222 OE1 GLN A 12 -1.074 -17.157 1.118 1.00 0.00 O ATOM 223 NE2 GLN A 12 -0.468 -19.197 0.401 1.00 0.00 N ATOM 0 HA GLN A 12 -3.903 -17.354 -1.629 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -4.058 -19.753 -0.860 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -2.338 -19.919 -1.152 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -3.463 -17.806 0.707 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -3.092 -19.429 1.253 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -0.764 -20.112 0.061 1.00 0.00 H new ATOM 0 HE22 GLN A 12 0.525 -18.989 0.508 1.00 0.00 H new ATOM 232 N ALA A 13 -0.971 -18.100 -2.920 1.00 0.00 N ATOM 233 CA ALA A 13 0.369 -17.582 -3.174 1.00 0.00 C ATOM 234 C ALA A 13 0.318 -16.258 -3.930 1.00 0.00 C ATOM 235 O ALA A 13 1.085 -15.338 -3.644 1.00 0.00 O ATOM 236 CB ALA A 13 1.188 -18.603 -3.949 1.00 0.00 C ATOM 0 H ALA A 13 -1.181 -18.977 -3.397 1.00 0.00 H new ATOM 0 HA ALA A 13 0.848 -17.399 -2.212 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.186 -18.205 -4.133 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.265 -19.523 -3.370 1.00 0.00 H new ATOM 0 HB3 ALA A 13 0.701 -18.813 -4.901 1.00 0.00 H new ATOM 242 N LEU A 14 -0.590 -16.166 -4.897 1.00 0.00 N ATOM 243 CA LEU A 14 -0.731 -14.953 -5.693 1.00 0.00 C ATOM 244 C LEU A 14 -1.219 -13.799 -4.829 1.00 0.00 C ATOM 245 O LEU A 14 -0.708 -12.683 -4.920 1.00 0.00 O ATOM 246 CB LEU A 14 -1.704 -15.187 -6.851 1.00 0.00 C ATOM 247 CG LEU A 14 -1.098 -15.871 -8.077 1.00 0.00 C ATOM 248 CD1 LEU A 14 -2.178 -16.574 -8.884 1.00 0.00 C ATOM 249 CD2 LEU A 14 -0.359 -14.858 -8.940 1.00 0.00 C ATOM 0 H LEU A 14 -1.237 -16.914 -5.147 1.00 0.00 H new ATOM 0 HA LEU A 14 0.247 -14.695 -6.099 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -2.536 -15.792 -6.490 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -2.118 -14.226 -7.157 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.383 -16.620 -7.736 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.728 -17.055 -9.753 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.664 -17.327 -8.263 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -2.917 -15.845 -9.215 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.066 -15.361 -9.808 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.054 -14.087 -9.272 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.441 -14.399 -8.359 1.00 0.00 H new ATOM 261 N VAL A 15 -2.200 -14.076 -3.978 1.00 0.00 N ATOM 262 CA VAL A 15 -2.738 -13.058 -3.088 1.00 0.00 C ATOM 263 C VAL A 15 -1.714 -12.680 -2.023 1.00 0.00 C ATOM 264 O VAL A 15 -1.777 -11.595 -1.446 1.00 0.00 O ATOM 265 CB VAL A 15 -4.032 -13.532 -2.400 1.00 0.00 C ATOM 266 CG1 VAL A 15 -5.144 -13.717 -3.421 1.00 0.00 C ATOM 267 CG2 VAL A 15 -3.786 -14.819 -1.630 1.00 0.00 C ATOM 0 H VAL A 15 -2.637 -14.993 -3.887 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.969 -12.186 -3.700 1.00 0.00 H new ATOM 0 HB VAL A 15 -4.346 -12.766 -1.691 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -6.050 -14.052 -2.916 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -5.338 -12.769 -3.923 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -4.842 -14.462 -4.157 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -4.711 -15.139 -1.151 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -3.446 -15.594 -2.317 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -3.024 -14.648 -0.870 1.00 0.00 H new ATOM 277 N GLY A 16 -0.761 -13.577 -1.774 1.00 0.00 N ATOM 278 CA GLY A 16 0.267 -13.310 -0.787 1.00 0.00 C ATOM 279 C GLY A 16 1.285 -12.312 -1.293 1.00 0.00 C ATOM 280 O GLY A 16 1.584 -11.322 -0.626 1.00 0.00 O ATOM 0 H GLY A 16 -0.685 -14.482 -2.239 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.194 -12.929 0.124 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.770 -14.241 -0.525 1.00 0.00 H new ATOM 284 N LEU A 17 1.801 -12.566 -2.491 1.00 0.00 N ATOM 285 CA LEU A 17 2.778 -11.672 -3.107 1.00 0.00 C ATOM 286 C LEU A 17 2.138 -10.325 -3.369 1.00 0.00 C ATOM 287 O LEU A 17 2.624 -9.282 -2.929 1.00 0.00 O ATOM 288 CB LEU A 17 3.289 -12.238 -4.434 1.00 0.00 C ATOM 289 CG LEU A 17 3.420 -13.756 -4.500 1.00 0.00 C ATOM 290 CD1 LEU A 17 2.893 -14.281 -5.827 1.00 0.00 C ATOM 291 CD2 LEU A 17 4.867 -14.176 -4.291 1.00 0.00 C ATOM 0 H LEU A 17 1.560 -13.381 -3.055 1.00 0.00 H new ATOM 0 HA LEU A 17 3.619 -11.570 -2.421 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.616 -11.915 -5.228 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.264 -11.798 -4.644 1.00 0.00 H new ATOM 0 HG LEU A 17 2.820 -14.189 -3.700 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.995 -15.366 -5.855 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.842 -14.012 -5.933 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.464 -13.841 -6.645 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.941 -15.262 -4.341 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.490 -13.733 -5.068 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.208 -13.834 -3.314 1.00 0.00 H new ATOM 303 N ALA A 18 1.038 -10.372 -4.104 1.00 0.00 N ATOM 304 CA ALA A 18 0.294 -9.169 -4.462 1.00 0.00 C ATOM 305 C ALA A 18 -0.075 -8.350 -3.227 1.00 0.00 C ATOM 306 O ALA A 18 -0.040 -7.120 -3.258 1.00 0.00 O ATOM 307 CB ALA A 18 -0.958 -9.538 -5.244 1.00 0.00 C ATOM 0 H ALA A 18 0.636 -11.236 -4.468 1.00 0.00 H new ATOM 0 HA ALA A 18 0.938 -8.553 -5.089 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.504 -8.632 -5.505 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -0.676 -10.067 -6.155 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -1.592 -10.181 -4.633 1.00 0.00 H new ATOM 313 N THR A 19 -0.428 -9.035 -2.144 1.00 0.00 N ATOM 314 CA THR A 19 -0.797 -8.359 -0.906 1.00 0.00 C ATOM 315 C THR A 19 0.410 -7.656 -0.291 1.00 0.00 C ATOM 316 O THR A 19 0.306 -6.525 0.176 1.00 0.00 O ATOM 317 CB THR A 19 -1.402 -9.357 0.089 1.00 0.00 C ATOM 318 OG1 THR A 19 -2.727 -9.691 -0.285 1.00 0.00 O ATOM 319 CG2 THR A 19 -1.451 -8.846 1.515 1.00 0.00 C ATOM 0 H THR A 19 -0.466 -10.053 -2.099 1.00 0.00 H new ATOM 0 HA THR A 19 -1.547 -7.604 -1.140 1.00 0.00 H new ATOM 0 HB THR A 19 -0.742 -10.224 0.057 1.00 0.00 H new ATOM 0 HG1 THR A 19 -2.773 -10.644 -0.510 1.00 0.00 H new ATOM 0 HG21 THR A 19 -1.891 -9.607 2.159 1.00 0.00 H new ATOM 0 HG22 THR A 19 -0.440 -8.622 1.856 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.057 -7.941 1.557 1.00 0.00 H new ATOM 327 N PHE A 20 1.553 -8.334 -0.293 1.00 0.00 N ATOM 328 CA PHE A 20 2.781 -7.774 0.266 1.00 0.00 C ATOM 329 C PHE A 20 3.186 -6.497 -0.467 1.00 0.00 C ATOM 330 O PHE A 20 3.428 -5.461 0.155 1.00 0.00 O ATOM 331 CB PHE A 20 3.914 -8.800 0.189 1.00 0.00 C ATOM 332 CG PHE A 20 5.198 -8.322 0.806 1.00 0.00 C ATOM 333 CD1 PHE A 20 5.988 -7.388 0.155 1.00 0.00 C ATOM 334 CD2 PHE A 20 5.614 -8.808 2.034 1.00 0.00 C ATOM 335 CE1 PHE A 20 7.170 -6.948 0.720 1.00 0.00 C ATOM 336 CE2 PHE A 20 6.795 -8.372 2.603 1.00 0.00 C ATOM 337 CZ PHE A 20 7.574 -7.440 1.945 1.00 0.00 C ATOM 0 H PHE A 20 1.656 -9.274 -0.676 1.00 0.00 H new ATOM 0 HA PHE A 20 2.592 -7.525 1.310 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.599 -9.716 0.689 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.094 -9.053 -0.856 1.00 0.00 H new ATOM 0 HD1 PHE A 20 5.677 -7.000 -0.804 1.00 0.00 H new ATOM 0 HD2 PHE A 20 5.008 -9.536 2.553 1.00 0.00 H new ATOM 0 HE1 PHE A 20 7.777 -6.220 0.203 1.00 0.00 H new ATOM 0 HE2 PHE A 20 7.109 -8.759 3.561 1.00 0.00 H new ATOM 0 HZ PHE A 20 8.497 -7.097 2.388 1.00 0.00 H new ATOM 347 N LEU A 21 3.260 -6.577 -1.790 1.00 0.00 N ATOM 348 CA LEU A 21 3.634 -5.423 -2.598 1.00 0.00 C ATOM 349 C LEU A 21 2.565 -4.337 -2.511 1.00 0.00 C ATOM 350 O LEU A 21 2.871 -3.165 -2.299 1.00 0.00 O ATOM 351 CB LEU A 21 3.841 -5.837 -4.056 1.00 0.00 C ATOM 352 CG LEU A 21 2.657 -6.557 -4.701 1.00 0.00 C ATOM 353 CD1 LEU A 21 1.729 -5.559 -5.377 1.00 0.00 C ATOM 354 CD2 LEU A 21 3.144 -7.595 -5.702 1.00 0.00 C ATOM 0 H LEU A 21 3.067 -7.424 -2.324 1.00 0.00 H new ATOM 0 HA LEU A 21 4.570 -5.023 -2.209 1.00 0.00 H new ATOM 0 HB2 LEU A 21 4.067 -4.946 -4.642 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.715 -6.486 -4.112 1.00 0.00 H new ATOM 0 HG LEU A 21 2.099 -7.070 -3.918 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.892 -6.090 -5.831 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.353 -4.853 -4.637 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.277 -5.018 -6.149 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.287 -8.097 -6.151 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.726 -7.104 -6.482 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.768 -8.328 -5.191 1.00 0.00 H new ATOM 366 N PHE A 22 1.310 -4.741 -2.681 1.00 0.00 N ATOM 367 CA PHE A 22 0.184 -3.814 -2.628 1.00 0.00 C ATOM 368 C PHE A 22 0.154 -3.033 -1.314 1.00 0.00 C ATOM 369 O PHE A 22 -0.001 -1.812 -1.314 1.00 0.00 O ATOM 370 CB PHE A 22 -1.131 -4.573 -2.810 1.00 0.00 C ATOM 371 CG PHE A 22 -2.340 -3.683 -2.830 1.00 0.00 C ATOM 372 CD1 PHE A 22 -2.572 -2.829 -3.896 1.00 0.00 C ATOM 373 CD2 PHE A 22 -3.247 -3.701 -1.782 1.00 0.00 C ATOM 374 CE1 PHE A 22 -3.684 -2.010 -3.917 1.00 0.00 C ATOM 375 CE2 PHE A 22 -4.361 -2.884 -1.797 1.00 0.00 C ATOM 376 CZ PHE A 22 -4.581 -2.036 -2.865 1.00 0.00 C ATOM 0 H PHE A 22 1.046 -5.710 -2.858 1.00 0.00 H new ATOM 0 HA PHE A 22 0.309 -3.098 -3.440 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -1.090 -5.137 -3.742 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -1.237 -5.298 -2.003 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.875 -2.803 -4.721 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.081 -4.361 -0.944 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.853 -1.350 -4.755 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -5.060 -2.908 -0.974 1.00 0.00 H new ATOM 0 HZ PHE A 22 -5.451 -1.396 -2.878 1.00 0.00 H new ATOM 386 N VAL A 23 0.283 -3.744 -0.197 1.00 0.00 N ATOM 387 CA VAL A 23 0.250 -3.118 1.116 1.00 0.00 C ATOM 388 C VAL A 23 1.436 -2.183 1.328 1.00 0.00 C ATOM 389 O VAL A 23 1.267 -1.041 1.749 1.00 0.00 O ATOM 390 CB VAL A 23 0.224 -4.174 2.238 1.00 0.00 C ATOM 391 CG1 VAL A 23 -0.977 -5.093 2.081 1.00 0.00 C ATOM 392 CG2 VAL A 23 1.513 -4.980 2.266 1.00 0.00 C ATOM 0 H VAL A 23 0.411 -4.756 -0.178 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.667 -2.530 1.157 1.00 0.00 H new ATOM 0 HB VAL A 23 0.137 -3.648 3.189 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -0.977 -5.831 2.883 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -1.894 -4.505 2.129 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.922 -5.602 1.119 1.00 0.00 H new ATOM 0 HG21 VAL A 23 1.464 -5.717 3.068 1.00 0.00 H new ATOM 0 HG22 VAL A 23 1.644 -5.491 1.312 1.00 0.00 H new ATOM 0 HG23 VAL A 23 2.356 -4.311 2.438 1.00 0.00 H new ATOM 402 N LEU A 24 2.634 -2.669 1.034 1.00 0.00 N ATOM 403 CA LEU A 24 3.838 -1.866 1.196 1.00 0.00 C ATOM 404 C LEU A 24 3.758 -0.600 0.343 1.00 0.00 C ATOM 405 O LEU A 24 4.084 0.496 0.804 1.00 0.00 O ATOM 406 CB LEU A 24 5.071 -2.701 0.822 1.00 0.00 C ATOM 407 CG LEU A 24 6.230 -1.930 0.189 1.00 0.00 C ATOM 408 CD1 LEU A 24 7.539 -2.670 0.410 1.00 0.00 C ATOM 409 CD2 LEU A 24 5.976 -1.717 -1.296 1.00 0.00 C ATOM 0 H LEU A 24 2.798 -3.613 0.683 1.00 0.00 H new ATOM 0 HA LEU A 24 3.925 -1.561 2.239 1.00 0.00 H new ATOM 0 HB2 LEU A 24 5.437 -3.196 1.721 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.760 -3.484 0.131 1.00 0.00 H new ATOM 0 HG LEU A 24 6.303 -0.953 0.667 1.00 0.00 H new ATOM 0 HD11 LEU A 24 8.355 -2.110 -0.046 1.00 0.00 H new ATOM 0 HD12 LEU A 24 7.723 -2.773 1.479 1.00 0.00 H new ATOM 0 HD13 LEU A 24 7.479 -3.659 -0.045 1.00 0.00 H new ATOM 0 HD21 LEU A 24 6.810 -1.167 -1.732 1.00 0.00 H new ATOM 0 HD22 LEU A 24 5.880 -2.683 -1.791 1.00 0.00 H new ATOM 0 HD23 LEU A 24 5.056 -1.148 -1.430 1.00 0.00 H new ATOM 421 N ALA A 25 3.322 -0.763 -0.902 1.00 0.00 N ATOM 422 CA ALA A 25 3.196 0.359 -1.824 1.00 0.00 C ATOM 423 C ALA A 25 2.207 1.394 -1.302 1.00 0.00 C ATOM 424 O ALA A 25 2.549 2.565 -1.140 1.00 0.00 O ATOM 425 CB ALA A 25 2.770 -0.135 -3.198 1.00 0.00 C ATOM 0 H ALA A 25 3.050 -1.664 -1.296 1.00 0.00 H new ATOM 0 HA ALA A 25 4.171 0.839 -1.907 1.00 0.00 H new ATOM 0 HB1 ALA A 25 2.679 0.713 -3.877 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.517 -0.830 -3.582 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.808 -0.642 -3.120 1.00 0.00 H new ATOM 431 N LEU A 26 0.978 0.958 -1.042 1.00 0.00 N ATOM 432 CA LEU A 26 -0.054 1.856 -0.540 1.00 0.00 C ATOM 433 C LEU A 26 0.334 2.416 0.825 1.00 0.00 C ATOM 434 O LEU A 26 -0.064 3.522 1.187 1.00 0.00 O ATOM 435 CB LEU A 26 -1.405 1.132 -0.460 1.00 0.00 C ATOM 436 CG LEU A 26 -1.603 0.237 0.766 1.00 0.00 C ATOM 437 CD1 LEU A 26 -2.249 1.020 1.900 1.00 0.00 C ATOM 438 CD2 LEU A 26 -2.448 -0.977 0.409 1.00 0.00 C ATOM 0 H LEU A 26 0.674 -0.007 -1.170 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.149 2.689 -1.236 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.199 1.879 -0.475 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -1.524 0.523 -1.356 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.625 -0.109 1.100 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -2.382 0.368 2.763 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.609 1.858 2.174 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -3.220 1.396 1.576 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.578 -1.602 1.292 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.423 -0.649 0.050 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.948 -1.551 -0.371 1.00 0.00 H new ATOM 450 N LEU A 27 1.117 1.648 1.577 1.00 0.00 N ATOM 451 CA LEU A 27 1.563 2.075 2.898 1.00 0.00 C ATOM 452 C LEU A 27 2.440 3.320 2.796 1.00 0.00 C ATOM 453 O LEU A 27 2.113 4.371 3.350 1.00 0.00 O ATOM 454 CB LEU A 27 2.332 0.943 3.584 1.00 0.00 C ATOM 455 CG LEU A 27 1.511 0.069 4.542 1.00 0.00 C ATOM 456 CD1 LEU A 27 0.065 -0.059 4.079 1.00 0.00 C ATOM 457 CD2 LEU A 27 2.153 -1.302 4.691 1.00 0.00 C ATOM 0 H LEU A 27 1.455 0.728 1.294 1.00 0.00 H new ATOM 0 HA LEU A 27 0.685 2.322 3.495 1.00 0.00 H new ATOM 0 HB2 LEU A 27 2.762 0.302 2.815 1.00 0.00 H new ATOM 0 HB3 LEU A 27 3.164 1.377 4.139 1.00 0.00 H new ATOM 0 HG LEU A 27 1.502 0.557 5.517 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.488 -0.684 4.780 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -0.392 0.930 4.036 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.039 -0.514 3.089 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.559 -1.910 5.373 1.00 0.00 H new ATOM 0 HD22 LEU A 27 2.199 -1.790 3.717 1.00 0.00 H new ATOM 0 HD23 LEU A 27 3.162 -1.190 5.089 1.00 0.00 H new ATOM 468 N ILE A 28 3.554 3.194 2.081 1.00 0.00 N ATOM 469 CA ILE A 28 4.476 4.309 1.905 1.00 0.00 C ATOM 470 C ILE A 28 3.805 5.459 1.161 1.00 0.00 C ATOM 471 O ILE A 28 3.928 6.619 1.548 1.00 0.00 O ATOM 472 CB ILE A 28 5.740 3.880 1.133 1.00 0.00 C ATOM 473 CG1 ILE A 28 6.358 2.635 1.773 1.00 0.00 C ATOM 474 CG2 ILE A 28 6.749 5.017 1.092 1.00 0.00 C ATOM 475 CD1 ILE A 28 6.883 1.635 0.765 1.00 0.00 C ATOM 0 H ILE A 28 3.839 2.332 1.615 1.00 0.00 H new ATOM 0 HA ILE A 28 4.766 4.641 2.902 1.00 0.00 H new ATOM 0 HB ILE A 28 5.456 3.636 0.109 1.00 0.00 H new ATOM 0 HG12 ILE A 28 7.173 2.940 2.429 1.00 0.00 H new ATOM 0 HG13 ILE A 28 5.610 2.149 2.399 1.00 0.00 H new ATOM 0 HG21 ILE A 28 7.635 4.697 0.544 1.00 0.00 H new ATOM 0 HG22 ILE A 28 6.305 5.879 0.594 1.00 0.00 H new ATOM 0 HG23 ILE A 28 7.031 5.290 2.109 1.00 0.00 H new ATOM 0 HD11 ILE A 28 7.307 0.778 1.289 1.00 0.00 H new ATOM 0 HD12 ILE A 28 6.067 1.301 0.125 1.00 0.00 H new ATOM 0 HD13 ILE A 28 7.654 2.105 0.154 1.00 0.00 H new ATOM 487 N HIS A 29 3.089 5.126 0.093 1.00 0.00 N ATOM 488 CA HIS A 29 2.393 6.129 -0.703 1.00 0.00 C ATOM 489 C HIS A 29 1.371 6.880 0.145 1.00 0.00 C ATOM 490 O HIS A 29 1.244 8.094 0.046 1.00 0.00 O ATOM 491 CB HIS A 29 1.697 5.471 -1.895 1.00 0.00 C ATOM 492 CG HIS A 29 2.646 4.865 -2.882 1.00 0.00 C ATOM 493 ND1 HIS A 29 2.336 3.757 -3.642 1.00 0.00 N ATOM 494 CD2 HIS A 29 3.906 5.219 -3.233 1.00 0.00 C ATOM 495 CE1 HIS A 29 3.363 3.455 -4.416 1.00 0.00 C ATOM 496 NE2 HIS A 29 4.327 4.327 -4.188 1.00 0.00 N ATOM 0 H HIS A 29 2.976 4.169 -0.241 1.00 0.00 H new ATOM 0 HA HIS A 29 3.131 6.842 -1.070 1.00 0.00 H new ATOM 0 HB2 HIS A 29 1.022 4.697 -1.529 1.00 0.00 H new ATOM 0 HB3 HIS A 29 1.083 6.215 -2.403 1.00 0.00 H new ATOM 0 HD2 HIS A 29 4.473 6.048 -2.836 1.00 0.00 H new ATOM 0 HE1 HIS A 29 3.406 2.634 -5.116 1.00 0.00 H new ATOM 0 HE2 HIS A 29 5.238 4.337 -4.647 1.00 0.00 H new ATOM 505 N PHE A 30 0.644 6.142 0.972 1.00 0.00 N ATOM 506 CA PHE A 30 -0.375 6.726 1.835 1.00 0.00 C ATOM 507 C PHE A 30 0.237 7.672 2.867 1.00 0.00 C ATOM 508 O PHE A 30 -0.339 8.711 3.178 1.00 0.00 O ATOM 509 CB PHE A 30 -1.163 5.623 2.547 1.00 0.00 C ATOM 510 CG PHE A 30 -2.247 6.143 3.448 1.00 0.00 C ATOM 511 CD1 PHE A 30 -1.935 6.692 4.682 1.00 0.00 C ATOM 512 CD2 PHE A 30 -3.576 6.083 3.062 1.00 0.00 C ATOM 513 CE1 PHE A 30 -2.930 7.171 5.514 1.00 0.00 C ATOM 514 CE2 PHE A 30 -4.575 6.559 3.889 1.00 0.00 C ATOM 515 CZ PHE A 30 -4.251 7.105 5.117 1.00 0.00 C ATOM 0 H PHE A 30 0.742 5.131 1.064 1.00 0.00 H new ATOM 0 HA PHE A 30 -1.049 7.304 1.203 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -1.608 4.966 1.800 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.473 5.017 3.135 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -0.903 6.746 4.997 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -3.834 5.659 2.103 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -2.674 7.596 6.473 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.607 6.505 3.577 1.00 0.00 H new ATOM 0 HZ PHE A 30 -5.030 7.479 5.765 1.00 0.00 H new ATOM 525 N ILE A 31 1.401 7.311 3.401 1.00 0.00 N ATOM 526 CA ILE A 31 2.057 8.149 4.396 1.00 0.00 C ATOM 527 C ILE A 31 2.596 9.433 3.763 1.00 0.00 C ATOM 528 O ILE A 31 2.380 10.528 4.284 1.00 0.00 O ATOM 529 CB ILE A 31 3.191 7.386 5.127 1.00 0.00 C ATOM 530 CG1 ILE A 31 3.177 7.726 6.619 1.00 0.00 C ATOM 531 CG2 ILE A 31 4.555 7.696 4.526 1.00 0.00 C ATOM 532 CD1 ILE A 31 3.497 9.176 6.913 1.00 0.00 C ATOM 0 H ILE A 31 1.903 6.455 3.164 1.00 0.00 H new ATOM 0 HA ILE A 31 1.305 8.420 5.138 1.00 0.00 H new ATOM 0 HB ILE A 31 3.011 6.318 5.001 1.00 0.00 H new ATOM 0 HG12 ILE A 31 2.195 7.489 7.028 1.00 0.00 H new ATOM 0 HG13 ILE A 31 3.898 7.092 7.134 1.00 0.00 H new ATOM 0 HG21 ILE A 31 5.324 7.143 5.065 1.00 0.00 H new ATOM 0 HG22 ILE A 31 4.565 7.403 3.476 1.00 0.00 H new ATOM 0 HG23 ILE A 31 4.753 8.765 4.606 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.469 9.344 7.990 1.00 0.00 H new ATOM 0 HD12 ILE A 31 4.491 9.413 6.535 1.00 0.00 H new ATOM 0 HD13 ILE A 31 2.762 9.817 6.427 1.00 0.00 H new ATOM 544 N LEU A 32 3.296 9.294 2.638 1.00 0.00 N ATOM 545 CA LEU A 32 3.858 10.447 1.946 1.00 0.00 C ATOM 546 C LEU A 32 2.748 11.348 1.418 1.00 0.00 C ATOM 547 O LEU A 32 2.740 12.552 1.676 1.00 0.00 O ATOM 548 CB LEU A 32 4.775 10.000 0.800 1.00 0.00 C ATOM 549 CG LEU A 32 4.160 9.010 -0.191 1.00 0.00 C ATOM 550 CD1 LEU A 32 3.492 9.751 -1.343 1.00 0.00 C ATOM 551 CD2 LEU A 32 5.224 8.053 -0.715 1.00 0.00 C ATOM 0 H LEU A 32 3.486 8.397 2.190 1.00 0.00 H new ATOM 0 HA LEU A 32 4.454 11.014 2.660 1.00 0.00 H new ATOM 0 HB2 LEU A 32 5.097 10.884 0.250 1.00 0.00 H new ATOM 0 HB3 LEU A 32 5.669 9.549 1.229 1.00 0.00 H new ATOM 0 HG LEU A 32 3.399 8.429 0.329 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.060 9.030 -2.038 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.704 10.396 -0.953 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.233 10.358 -1.864 1.00 0.00 H new ATOM 0 HD21 LEU A 32 4.771 7.355 -1.419 1.00 0.00 H new ATOM 0 HD22 LEU A 32 6.007 8.620 -1.219 1.00 0.00 H new ATOM 0 HD23 LEU A 32 5.657 7.499 0.118 1.00 0.00 H new ATOM 563 N LEU A 33 1.805 10.756 0.693 1.00 0.00 N ATOM 564 CA LEU A 33 0.683 11.508 0.146 1.00 0.00 C ATOM 565 C LEU A 33 -0.102 12.165 1.279 1.00 0.00 C ATOM 566 O LEU A 33 -0.535 13.311 1.167 1.00 0.00 O ATOM 567 CB LEU A 33 -0.213 10.584 -0.702 1.00 0.00 C ATOM 568 CG LEU A 33 -1.689 10.502 -0.296 1.00 0.00 C ATOM 569 CD1 LEU A 33 -2.524 9.959 -1.447 1.00 0.00 C ATOM 570 CD2 LEU A 33 -1.852 9.629 0.939 1.00 0.00 C ATOM 0 H LEU A 33 1.796 9.760 0.471 1.00 0.00 H new ATOM 0 HA LEU A 33 1.058 12.297 -0.507 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.162 10.917 -1.739 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.206 9.578 -0.669 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.040 11.506 -0.057 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -3.570 9.906 -1.145 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -2.428 10.619 -2.309 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -2.172 8.962 -1.713 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -2.906 9.581 1.214 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -1.487 8.625 0.725 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.281 10.055 1.764 1.00 0.00 H new ATOM 582 N SER A 34 -0.268 11.430 2.376 1.00 0.00 N ATOM 583 CA SER A 34 -0.983 11.939 3.539 1.00 0.00 C ATOM 584 C SER A 34 -0.278 13.165 4.107 1.00 0.00 C ATOM 585 O SER A 34 -0.903 14.195 4.349 1.00 0.00 O ATOM 586 CB SER A 34 -1.095 10.858 4.614 1.00 0.00 C ATOM 587 OG SER A 34 -1.607 11.390 5.823 1.00 0.00 O ATOM 0 H SER A 34 0.084 10.479 2.482 1.00 0.00 H new ATOM 0 HA SER A 34 -1.986 12.226 3.223 1.00 0.00 H new ATOM 0 HB2 SER A 34 -1.745 10.057 4.262 1.00 0.00 H new ATOM 0 HB3 SER A 34 -0.115 10.417 4.794 1.00 0.00 H new ATOM 0 HG SER A 34 -1.685 12.364 5.745 1.00 0.00 H new ATOM 593 N THR A 35 1.031 13.042 4.322 1.00 0.00 N ATOM 594 CA THR A 35 1.820 14.143 4.864 1.00 0.00 C ATOM 595 C THR A 35 1.745 15.368 3.958 1.00 0.00 C ATOM 596 O THR A 35 1.578 16.495 4.430 1.00 0.00 O ATOM 597 CB THR A 35 3.278 13.714 5.040 1.00 0.00 C ATOM 598 OG1 THR A 35 3.359 12.500 5.765 1.00 0.00 O ATOM 599 CG2 THR A 35 4.119 14.740 5.768 1.00 0.00 C ATOM 0 H THR A 35 1.564 12.194 4.130 1.00 0.00 H new ATOM 0 HA THR A 35 1.405 14.408 5.836 1.00 0.00 H new ATOM 0 HB THR A 35 3.669 13.597 4.029 1.00 0.00 H new ATOM 0 HG1 THR A 35 3.355 11.745 5.140 1.00 0.00 H new ATOM 0 HG21 THR A 35 5.142 14.374 5.859 1.00 0.00 H new ATOM 0 HG22 THR A 35 4.117 15.675 5.208 1.00 0.00 H new ATOM 0 HG23 THR A 35 3.705 14.911 6.762 1.00 0.00 H new ATOM 607 N GLU A 36 1.869 15.142 2.653 1.00 0.00 N ATOM 608 CA GLU A 36 1.815 16.226 1.679 1.00 0.00 C ATOM 609 C GLU A 36 0.455 16.914 1.708 1.00 0.00 C ATOM 610 O GLU A 36 0.370 18.140 1.788 1.00 0.00 O ATOM 611 CB GLU A 36 2.101 15.692 0.275 1.00 0.00 C ATOM 612 CG GLU A 36 2.867 16.668 -0.603 1.00 0.00 C ATOM 613 CD GLU A 36 2.660 16.408 -2.083 1.00 0.00 C ATOM 614 OE1 GLU A 36 2.303 15.265 -2.440 1.00 0.00 O ATOM 615 OE2 GLU A 36 2.856 17.345 -2.884 1.00 0.00 O ATOM 0 H GLU A 36 2.008 14.217 2.246 1.00 0.00 H new ATOM 0 HA GLU A 36 2.578 16.958 1.943 1.00 0.00 H new ATOM 0 HB2 GLU A 36 2.670 14.766 0.357 1.00 0.00 H new ATOM 0 HB3 GLU A 36 1.157 15.444 -0.210 1.00 0.00 H new ATOM 0 HG2 GLU A 36 2.553 17.685 -0.369 1.00 0.00 H new ATOM 0 HG3 GLU A 36 3.930 16.602 -0.372 1.00 0.00 H new ATOM 622 N ARG A 37 -0.607 16.119 1.649 1.00 0.00 N ATOM 623 CA ARG A 37 -1.962 16.653 1.674 1.00 0.00 C ATOM 624 C ARG A 37 -2.245 17.327 3.011 1.00 0.00 C ATOM 625 O ARG A 37 -2.992 18.303 3.083 1.00 0.00 O ATOM 626 CB ARG A 37 -2.979 15.538 1.425 1.00 0.00 C ATOM 627 CG ARG A 37 -4.184 15.982 0.612 1.00 0.00 C ATOM 628 CD ARG A 37 -5.453 15.278 1.064 1.00 0.00 C ATOM 629 NE ARG A 37 -5.256 13.838 1.211 1.00 0.00 N ATOM 630 CZ ARG A 37 -5.245 12.984 0.191 1.00 0.00 C ATOM 631 NH1 ARG A 37 -5.417 13.421 -1.051 1.00 0.00 N ATOM 632 NH2 ARG A 37 -5.059 11.690 0.411 1.00 0.00 N ATOM 0 H ARG A 37 -0.555 15.102 1.584 1.00 0.00 H new ATOM 0 HA ARG A 37 -2.052 17.396 0.881 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -2.485 14.716 0.907 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -3.322 15.150 2.384 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -4.311 17.060 0.708 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -4.008 15.775 -0.444 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -5.782 15.698 2.015 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -6.248 15.464 0.341 1.00 0.00 H new ATOM 0 HE ARG A 37 -5.119 13.466 2.151 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -5.558 14.416 -1.227 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -5.408 12.762 -1.829 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -4.924 11.349 1.363 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -5.051 11.036 -0.371 1.00 0.00 H new ATOM 646 N PHE A 38 -1.634 16.801 4.067 1.00 0.00 N ATOM 647 CA PHE A 38 -1.810 17.352 5.404 1.00 0.00 C ATOM 648 C PHE A 38 -1.299 18.786 5.460 1.00 0.00 C ATOM 649 O PHE A 38 -2.070 19.720 5.678 1.00 0.00 O ATOM 650 CB PHE A 38 -1.077 16.491 6.435 1.00 0.00 C ATOM 651 CG PHE A 38 -1.975 15.529 7.159 1.00 0.00 C ATOM 652 CD1 PHE A 38 -3.079 15.986 7.860 1.00 0.00 C ATOM 653 CD2 PHE A 38 -1.716 14.168 7.135 1.00 0.00 C ATOM 654 CE1 PHE A 38 -3.908 15.104 8.527 1.00 0.00 C ATOM 655 CE2 PHE A 38 -2.541 13.280 7.800 1.00 0.00 C ATOM 656 CZ PHE A 38 -3.639 13.748 8.496 1.00 0.00 C ATOM 0 H PHE A 38 -1.012 15.993 4.022 1.00 0.00 H new ATOM 0 HA PHE A 38 -2.874 17.351 5.640 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -0.287 15.931 5.934 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -0.593 17.142 7.163 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -3.294 17.044 7.886 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -0.860 13.797 6.591 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.764 15.473 9.072 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -2.327 12.222 7.775 1.00 0.00 H new ATOM 0 HZ PHE A 38 -4.286 13.056 9.015 1.00 0.00 H new ATOM 666 N ASN A 39 0.005 18.954 5.251 1.00 0.00 N ATOM 667 CA ASN A 39 0.621 20.278 5.272 1.00 0.00 C ATOM 668 C ASN A 39 -0.016 21.195 4.227 1.00 0.00 C ATOM 669 O ASN A 39 0.041 22.424 4.337 1.00 0.00 O ATOM 670 CB ASN A 39 2.124 20.164 5.014 1.00 0.00 C ATOM 671 CG ASN A 39 2.918 19.975 6.291 1.00 0.00 C ATOM 672 OD1 ASN A 39 3.768 20.796 6.634 1.00 0.00 O ATOM 673 ND2 ASN A 39 2.644 18.888 7.003 1.00 0.00 N ATOM 0 H ASN A 39 0.655 18.190 5.065 1.00 0.00 H new ATOM 0 HA ASN A 39 0.457 20.712 6.258 1.00 0.00 H new ATOM 0 HB2 ASN A 39 2.312 19.324 4.345 1.00 0.00 H new ATOM 0 HB3 ASN A 39 2.471 21.062 4.503 1.00 0.00 H new ATOM 0 HD21 ASN A 39 3.147 18.707 7.872 1.00 0.00 H new ATOM 0 HD22 ASN A 39 1.931 18.234 6.681 1.00 0.00 H new ATOM 680 N TRP A 40 -0.640 20.586 3.224 1.00 0.00 N ATOM 681 CA TRP A 40 -1.307 21.330 2.162 1.00 0.00 C ATOM 682 C TRP A 40 -2.509 22.048 2.738 1.00 0.00 C ATOM 683 O TRP A 40 -2.503 23.267 2.902 1.00 0.00 O ATOM 684 CB TRP A 40 -1.735 20.394 1.027 1.00 0.00 C ATOM 685 CG TRP A 40 -1.168 20.773 -0.310 1.00 0.00 C ATOM 686 CD1 TRP A 40 -0.659 21.988 -0.673 1.00 0.00 C ATOM 687 CD2 TRP A 40 -1.056 19.932 -1.464 1.00 0.00 C ATOM 688 NE1 TRP A 40 -0.236 21.952 -1.980 1.00 0.00 N ATOM 689 CE2 TRP A 40 -0.469 20.701 -2.487 1.00 0.00 C ATOM 690 CE3 TRP A 40 -1.394 18.601 -1.731 1.00 0.00 C ATOM 691 CZ2 TRP A 40 -0.214 20.184 -3.754 1.00 0.00 C ATOM 692 CZ3 TRP A 40 -1.140 18.090 -2.990 1.00 0.00 C ATOM 693 CH2 TRP A 40 -0.555 18.880 -3.988 1.00 0.00 C ATOM 0 H TRP A 40 -0.698 19.572 3.125 1.00 0.00 H new ATOM 0 HA TRP A 40 -0.612 22.060 1.747 1.00 0.00 H new ATOM 0 HB2 TRP A 40 -1.425 19.377 1.269 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -2.823 20.388 0.963 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -0.598 22.851 -0.027 1.00 0.00 H new ATOM 0 HE1 TRP A 40 0.183 22.730 -2.489 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -1.845 17.984 -0.968 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 0.237 20.791 -4.525 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -1.397 17.064 -3.208 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -0.369 18.451 -4.962 1.00 0.00 H new ATOM 704 N LEU A 41 -3.524 21.272 3.092 1.00 0.00 N ATOM 705 CA LEU A 41 -4.712 21.831 3.703 1.00 0.00 C ATOM 706 C LEU A 41 -4.332 22.463 5.039 1.00 0.00 C ATOM 707 O LEU A 41 -5.093 23.244 5.608 1.00 0.00 O ATOM 708 CB LEU A 41 -5.772 20.748 3.912 1.00 0.00 C ATOM 709 CG LEU A 41 -6.048 19.870 2.691 1.00 0.00 C ATOM 710 CD1 LEU A 41 -6.355 18.443 3.117 1.00 0.00 C ATOM 711 CD2 LEU A 41 -7.195 20.443 1.873 1.00 0.00 C ATOM 0 H LEU A 41 -3.545 20.260 2.966 1.00 0.00 H new ATOM 0 HA LEU A 41 -5.133 22.590 3.044 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -5.459 20.109 4.737 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -6.703 21.226 4.215 1.00 0.00 H new ATOM 0 HG LEU A 41 -5.154 19.856 2.068 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -6.549 17.833 2.234 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -5.503 18.034 3.660 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -7.234 18.437 3.762 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -7.378 19.806 1.008 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -8.094 20.487 2.488 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -6.936 21.447 1.536 1.00 0.00 H new ATOM 723 N GLU A 42 -3.136 22.116 5.526 1.00 0.00 N ATOM 724 CA GLU A 42 -2.647 22.648 6.784 1.00 0.00 C ATOM 725 C GLU A 42 -2.456 24.157 6.693 1.00 0.00 C ATOM 726 O GLU A 42 -2.939 24.906 7.540 1.00 0.00 O ATOM 727 CB GLU A 42 -1.325 21.994 7.181 1.00 0.00 C ATOM 728 CG GLU A 42 -0.777 22.489 8.509 1.00 0.00 C ATOM 729 CD GLU A 42 -1.570 21.974 9.695 1.00 0.00 C ATOM 730 OE1 GLU A 42 -2.734 21.568 9.499 1.00 0.00 O ATOM 731 OE2 GLU A 42 -1.026 21.977 10.819 1.00 0.00 O ATOM 0 H GLU A 42 -2.497 21.470 5.063 1.00 0.00 H new ATOM 0 HA GLU A 42 -3.394 22.425 7.546 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -1.465 20.914 7.235 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -0.588 22.181 6.400 1.00 0.00 H new ATOM 0 HG2 GLU A 42 0.262 22.176 8.608 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -0.784 23.579 8.517 1.00 0.00 H new