USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 183 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 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN :FLIP amide:sc= -0.0192 F(o=-1.7!,f=-0.019) USER MOD Single : A 19 GLN : amide:sc= -0.0703 K(o=-0.07,f=-1.1) USER MOD Single : A 20 LYS NZ :NH3+ -162:sc= -0.0924 (180deg=-0.457) USER MOD Single : A 21 LYS NZ :NH3+ -164:sc= -0.0467 (180deg=-0.341) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN :FLIP amide:sc= -0.109 F(o=-5.2!,f=-0.11) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN :FLIP amide:sc= -0.0525 F(o=-1.9!,f=-0.052) USER MOD Single : A 32 LYS NZ :NH3+ -163:sc= -0.0782 (180deg=-0.476) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 197 N ALA A 15 -4.575 2.618 1.133 1.00 0.00 N ATOM 198 CA ALA A 15 -4.007 1.985 -0.053 1.00 0.00 C ATOM 199 C ALA A 15 -3.166 2.977 -0.851 1.00 0.00 C ATOM 200 O ALA A 15 -2.010 2.712 -1.174 1.00 0.00 O ATOM 201 CB ALA A 15 -5.111 1.407 -0.925 1.00 0.00 C ATOM 0 HA ALA A 15 -3.357 1.174 0.274 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -4.671 0.938 -1.806 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -5.670 0.662 -0.358 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -5.784 2.206 -1.237 1.00 0.00 H new ATOM 207 N SER A 16 -3.764 4.110 -1.180 1.00 0.00 N ATOM 208 CA SER A 16 -3.078 5.153 -1.934 1.00 0.00 C ATOM 209 C SER A 16 -1.898 5.724 -1.149 1.00 0.00 C ATOM 210 O SER A 16 -0.866 6.073 -1.724 1.00 0.00 O ATOM 211 CB SER A 16 -4.053 6.276 -2.292 1.00 0.00 C ATOM 212 OG SER A 16 -5.122 5.788 -3.087 1.00 0.00 O ATOM 0 H SER A 16 -4.729 4.334 -0.936 1.00 0.00 H new ATOM 0 HA SER A 16 -2.693 4.702 -2.849 1.00 0.00 H new ATOM 0 HB2 SER A 16 -4.448 6.723 -1.380 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.525 7.063 -2.830 1.00 0.00 H new ATOM 0 HG SER A 16 -5.733 6.524 -3.301 1.00 0.00 H new ATOM 218 N ASN A 17 -2.060 5.812 0.168 1.00 0.00 N ATOM 219 CA ASN A 17 -1.034 6.377 1.041 1.00 0.00 C ATOM 220 C ASN A 17 0.187 5.469 1.195 1.00 0.00 C ATOM 221 O ASN A 17 1.318 5.951 1.235 1.00 0.00 O ATOM 222 CB ASN A 17 -1.635 6.677 2.414 1.00 0.00 C ATOM 223 CG ASN A 17 -2.456 7.954 2.428 1.00 0.00 C ATOM 224 OD1 ASN A 17 -3.083 8.272 1.300 1.00 0.00 O flip ATOM 225 ND2 ASN A 17 -2.529 8.646 3.443 1.00 0.00 N flip ATOM 0 H ASN A 17 -2.898 5.497 0.657 1.00 0.00 H new ATOM 0 HA ASN A 17 -0.686 7.296 0.570 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.265 5.842 2.721 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.833 6.758 3.147 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.032 8.366 4.288 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.087 9.500 3.439 1.00 0.00 H new ATOM 232 N VAL A 18 -0.031 4.161 1.293 1.00 0.00 N ATOM 233 CA VAL A 18 1.077 3.226 1.454 1.00 0.00 C ATOM 234 C VAL A 18 1.974 3.211 0.222 1.00 0.00 C ATOM 235 O VAL A 18 3.189 3.063 0.339 1.00 0.00 O ATOM 236 CB VAL A 18 0.588 1.797 1.757 1.00 0.00 C ATOM 237 CG1 VAL A 18 -0.117 1.745 3.104 1.00 0.00 C ATOM 238 CG2 VAL A 18 -0.324 1.289 0.656 1.00 0.00 C ATOM 0 H VAL A 18 -0.954 3.728 1.264 1.00 0.00 H new ATOM 0 HA VAL A 18 1.655 3.577 2.309 1.00 0.00 H new ATOM 0 HB VAL A 18 1.460 1.145 1.800 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -0.455 0.727 3.299 1.00 0.00 H new ATOM 0 HG12 VAL A 18 0.574 2.055 3.888 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -0.976 2.416 3.091 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -0.655 0.278 0.895 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -1.191 1.944 0.571 1.00 0.00 H new ATOM 0 HG23 VAL A 18 0.218 1.279 -0.290 1.00 0.00 H new ATOM 248 N GLN A 19 1.376 3.355 -0.959 1.00 0.00 N ATOM 249 CA GLN A 19 2.142 3.382 -2.199 1.00 0.00 C ATOM 250 C GLN A 19 3.200 4.473 -2.127 1.00 0.00 C ATOM 251 O GLN A 19 4.297 4.328 -2.666 1.00 0.00 O ATOM 252 CB GLN A 19 1.216 3.630 -3.387 1.00 0.00 C ATOM 253 CG GLN A 19 0.151 2.558 -3.567 1.00 0.00 C ATOM 254 CD GLN A 19 0.741 1.182 -3.811 1.00 0.00 C ATOM 255 OE1 GLN A 19 0.990 0.426 -2.872 1.00 0.00 O ATOM 256 NE2 GLN A 19 0.969 0.851 -5.077 1.00 0.00 N ATOM 0 H GLN A 19 0.368 3.454 -1.081 1.00 0.00 H new ATOM 0 HA GLN A 19 2.631 2.417 -2.333 1.00 0.00 H new ATOM 0 HB2 GLN A 19 0.728 4.597 -3.260 1.00 0.00 H new ATOM 0 HB3 GLN A 19 1.814 3.691 -4.296 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -0.480 2.526 -2.679 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -0.492 2.827 -4.405 1.00 0.00 H new ATOM 0 HE21 GLN A 19 0.747 1.509 -5.824 1.00 0.00 H new ATOM 0 HE22 GLN A 19 1.366 -0.061 -5.302 1.00 0.00 H new ATOM 265 N LYS A 20 2.856 5.569 -1.457 1.00 0.00 N ATOM 266 CA LYS A 20 3.782 6.680 -1.293 1.00 0.00 C ATOM 267 C LYS A 20 4.972 6.213 -0.471 1.00 0.00 C ATOM 268 O LYS A 20 6.113 6.590 -0.728 1.00 0.00 O ATOM 269 CB LYS A 20 3.103 7.866 -0.597 1.00 0.00 C ATOM 270 CG LYS A 20 1.620 8.012 -0.914 1.00 0.00 C ATOM 271 CD LYS A 20 1.366 8.189 -2.402 1.00 0.00 C ATOM 272 CE LYS A 20 1.884 9.527 -2.908 1.00 0.00 C ATOM 273 NZ LYS A 20 1.265 10.673 -2.187 1.00 0.00 N ATOM 0 H LYS A 20 1.945 5.710 -1.021 1.00 0.00 H new ATOM 0 HA LYS A 20 4.112 7.012 -2.277 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.223 7.757 0.481 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.616 8.784 -0.884 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.086 7.131 -0.558 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.217 8.869 -0.374 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.849 7.381 -2.952 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.297 8.115 -2.600 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.967 9.565 -2.788 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.678 9.616 -3.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.397 11.543 -2.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.248 10.494 -2.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.717 10.783 -1.257 1.00 0.00 H new ATOM 287 N LYS A 21 4.682 5.393 0.531 1.00 0.00 N ATOM 288 CA LYS A 21 5.709 4.839 1.397 1.00 0.00 C ATOM 289 C LYS A 21 6.521 3.802 0.627 1.00 0.00 C ATOM 290 O LYS A 21 7.711 3.604 0.873 1.00 0.00 O ATOM 291 CB LYS A 21 5.048 4.218 2.634 1.00 0.00 C ATOM 292 CG LYS A 21 5.075 2.697 2.672 1.00 0.00 C ATOM 293 CD LYS A 21 3.878 2.151 3.425 1.00 0.00 C ATOM 294 CE LYS A 21 3.935 2.499 4.906 1.00 0.00 C ATOM 295 NZ LYS A 21 5.152 1.942 5.562 1.00 0.00 N ATOM 0 H LYS A 21 3.734 5.096 0.764 1.00 0.00 H new ATOM 0 HA LYS A 21 6.387 5.626 1.726 1.00 0.00 H new ATOM 0 HB2 LYS A 21 5.546 4.599 3.525 1.00 0.00 H new ATOM 0 HB3 LYS A 21 4.011 4.551 2.681 1.00 0.00 H new ATOM 0 HG2 LYS A 21 5.079 2.304 1.655 1.00 0.00 H new ATOM 0 HG3 LYS A 21 5.995 2.358 3.149 1.00 0.00 H new ATOM 0 HD2 LYS A 21 2.962 2.553 2.992 1.00 0.00 H new ATOM 0 HD3 LYS A 21 3.838 1.068 3.307 1.00 0.00 H new ATOM 0 HE2 LYS A 21 3.922 3.582 5.025 1.00 0.00 H new ATOM 0 HE3 LYS A 21 3.045 2.113 5.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 5.029 1.960 6.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 5.298 0.962 5.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 5.980 2.516 5.302 1.00 0.00 H new ATOM 309 N LEU A 22 5.844 3.146 -0.310 1.00 0.00 N ATOM 310 CA LEU A 22 6.442 2.111 -1.140 1.00 0.00 C ATOM 311 C LEU A 22 7.463 2.704 -2.113 1.00 0.00 C ATOM 312 O LEU A 22 8.491 2.089 -2.391 1.00 0.00 O ATOM 313 CB LEU A 22 5.328 1.362 -1.888 1.00 0.00 C ATOM 314 CG LEU A 22 5.706 0.762 -3.242 1.00 0.00 C ATOM 315 CD1 LEU A 22 6.778 -0.307 -3.086 1.00 0.00 C ATOM 316 CD2 LEU A 22 4.475 0.183 -3.924 1.00 0.00 C ATOM 0 H LEU A 22 4.860 3.320 -0.514 1.00 0.00 H new ATOM 0 HA LEU A 22 6.981 1.408 -0.505 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.966 0.558 -1.247 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.495 2.049 -2.039 1.00 0.00 H new ATOM 0 HG LEU A 22 6.112 1.559 -3.865 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.028 -0.717 -4.064 1.00 0.00 H new ATOM 0 HD12 LEU A 22 7.669 0.134 -2.639 1.00 0.00 H new ATOM 0 HD13 LEU A 22 6.406 -1.104 -2.443 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.758 -0.241 -4.887 1.00 0.00 H new ATOM 0 HD22 LEU A 22 4.045 -0.597 -3.296 1.00 0.00 H new ATOM 0 HD23 LEU A 22 3.739 0.972 -4.077 1.00 0.00 H new ATOM 328 N THR A 23 7.183 3.902 -2.619 1.00 0.00 N ATOM 329 CA THR A 23 8.093 4.561 -3.550 1.00 0.00 C ATOM 330 C THR A 23 9.397 4.918 -2.849 1.00 0.00 C ATOM 331 O THR A 23 10.463 4.929 -3.466 1.00 0.00 O ATOM 332 CB THR A 23 7.465 5.830 -4.173 1.00 0.00 C ATOM 333 OG1 THR A 23 7.990 6.035 -5.489 1.00 0.00 O ATOM 334 CG2 THR A 23 7.744 7.064 -3.326 1.00 0.00 C ATOM 0 H THR A 23 6.339 4.433 -2.402 1.00 0.00 H new ATOM 0 HA THR A 23 8.295 3.859 -4.359 1.00 0.00 H new ATOM 0 HB THR A 23 6.386 5.680 -4.218 1.00 0.00 H new ATOM 0 HG1 THR A 23 7.588 6.839 -5.880 1.00 0.00 H new ATOM 0 HG21 THR A 23 7.288 7.937 -3.793 1.00 0.00 H new ATOM 0 HG22 THR A 23 7.323 6.925 -2.330 1.00 0.00 H new ATOM 0 HG23 THR A 23 8.821 7.215 -3.247 1.00 0.00 H new ATOM 342 N ARG A 24 9.303 5.211 -1.555 1.00 0.00 N ATOM 343 CA ARG A 24 10.475 5.555 -0.766 1.00 0.00 C ATOM 344 C ARG A 24 11.435 4.375 -0.726 1.00 0.00 C ATOM 345 O ARG A 24 12.651 4.551 -0.662 1.00 0.00 O ATOM 346 CB ARG A 24 10.066 5.951 0.652 1.00 0.00 C ATOM 347 CG ARG A 24 9.150 7.163 0.703 1.00 0.00 C ATOM 348 CD ARG A 24 8.768 7.512 2.133 1.00 0.00 C ATOM 349 NE ARG A 24 7.878 8.669 2.195 1.00 0.00 N ATOM 350 CZ ARG A 24 7.088 8.937 3.231 1.00 0.00 C ATOM 351 NH1 ARG A 24 7.070 8.128 4.282 1.00 0.00 N ATOM 352 NH2 ARG A 24 6.313 10.013 3.214 1.00 0.00 N ATOM 0 H ARG A 24 8.426 5.216 -1.034 1.00 0.00 H new ATOM 0 HA ARG A 24 10.975 6.405 -1.231 1.00 0.00 H new ATOM 0 HB2 ARG A 24 9.565 5.107 1.126 1.00 0.00 H new ATOM 0 HB3 ARG A 24 10.963 6.159 1.236 1.00 0.00 H new ATOM 0 HG2 ARG A 24 9.646 8.015 0.239 1.00 0.00 H new ATOM 0 HG3 ARG A 24 8.249 6.964 0.123 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.281 6.655 2.598 1.00 0.00 H new ATOM 0 HD3 ARG A 24 9.670 7.717 2.709 1.00 0.00 H new ATOM 0 HE ARG A 24 7.862 9.307 1.399 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.663 7.298 4.297 1.00 0.00 H new ATOM 0 HH12 ARG A 24 6.463 8.336 5.075 1.00 0.00 H new ATOM 0 HH21 ARG A 24 6.322 10.636 2.406 1.00 0.00 H new ATOM 0 HH22 ARG A 24 5.707 10.218 4.009 1.00 0.00 H new ATOM 366 N ALA A 25 10.874 3.168 -0.760 1.00 0.00 N ATOM 367 CA ALA A 25 11.677 1.953 -0.752 1.00 0.00 C ATOM 368 C ALA A 25 12.609 1.930 -1.956 1.00 0.00 C ATOM 369 O ALA A 25 13.767 1.527 -1.853 1.00 0.00 O ATOM 370 CB ALA A 25 10.782 0.723 -0.747 1.00 0.00 C ATOM 0 H ALA A 25 9.867 3.008 -0.793 1.00 0.00 H new ATOM 0 HA ALA A 25 12.281 1.941 0.155 1.00 0.00 H new ATOM 0 HB1 ALA A 25 11.399 -0.176 -0.741 1.00 0.00 H new ATOM 0 HB2 ALA A 25 10.151 0.736 0.142 1.00 0.00 H new ATOM 0 HB3 ALA A 25 10.154 0.726 -1.638 1.00 0.00 H new ATOM 376 N GLN A 26 12.088 2.364 -3.101 1.00 0.00 N ATOM 377 CA GLN A 26 12.866 2.409 -4.332 1.00 0.00 C ATOM 378 C GLN A 26 14.073 3.323 -4.167 1.00 0.00 C ATOM 379 O GLN A 26 15.184 2.983 -4.563 1.00 0.00 O ATOM 380 CB GLN A 26 12.005 2.898 -5.500 1.00 0.00 C ATOM 381 CG GLN A 26 11.453 1.777 -6.370 1.00 0.00 C ATOM 382 CD GLN A 26 10.076 1.307 -5.936 1.00 0.00 C ATOM 383 OE1 GLN A 26 9.795 1.393 -4.641 1.00 0.00 O flip ATOM 384 NE2 GLN A 26 9.273 0.869 -6.759 1.00 0.00 N flip ATOM 0 H GLN A 26 11.127 2.690 -3.200 1.00 0.00 H new ATOM 0 HA GLN A 26 13.212 1.398 -4.549 1.00 0.00 H new ATOM 0 HB2 GLN A 26 11.173 3.482 -5.106 1.00 0.00 H new ATOM 0 HB3 GLN A 26 12.599 3.568 -6.121 1.00 0.00 H new ATOM 0 HG2 GLN A 26 11.404 2.119 -7.404 1.00 0.00 H new ATOM 0 HG3 GLN A 26 12.143 0.933 -6.345 1.00 0.00 H new ATOM 0 HE21 GLN A 26 9.529 0.820 -7.745 1.00 0.00 H new ATOM 0 HE22 GLN A 26 8.351 0.555 -6.455 1.00 0.00 H new ATOM 393 N GLU A 27 13.843 4.501 -3.603 1.00 0.00 N ATOM 394 CA GLU A 27 14.922 5.454 -3.383 1.00 0.00 C ATOM 395 C GLU A 27 15.903 4.941 -2.333 1.00 0.00 C ATOM 396 O GLU A 27 17.092 5.258 -2.373 1.00 0.00 O ATOM 397 CB GLU A 27 14.364 6.812 -2.958 1.00 0.00 C ATOM 398 CG GLU A 27 13.342 7.381 -3.928 1.00 0.00 C ATOM 399 CD GLU A 27 13.920 7.617 -5.310 1.00 0.00 C ATOM 400 OE1 GLU A 27 14.446 8.724 -5.553 1.00 0.00 O ATOM 401 OE2 GLU A 27 13.847 6.695 -6.150 1.00 0.00 O ATOM 0 H GLU A 27 12.925 4.818 -3.291 1.00 0.00 H new ATOM 0 HA GLU A 27 15.457 5.572 -4.325 1.00 0.00 H new ATOM 0 HB2 GLU A 27 13.904 6.715 -1.975 1.00 0.00 H new ATOM 0 HB3 GLU A 27 15.188 7.518 -2.856 1.00 0.00 H new ATOM 0 HG2 GLU A 27 12.497 6.696 -4.003 1.00 0.00 H new ATOM 0 HG3 GLU A 27 12.956 8.321 -3.534 1.00 0.00 H new ATOM 408 N LYS A 28 15.396 4.143 -1.395 1.00 0.00 N ATOM 409 CA LYS A 28 16.221 3.599 -0.323 1.00 0.00 C ATOM 410 C LYS A 28 17.184 2.526 -0.822 1.00 0.00 C ATOM 411 O LYS A 28 18.347 2.504 -0.426 1.00 0.00 O ATOM 412 CB LYS A 28 15.346 3.020 0.782 1.00 0.00 C ATOM 413 CG LYS A 28 16.143 2.585 1.998 1.00 0.00 C ATOM 414 CD LYS A 28 15.264 1.870 3.005 1.00 0.00 C ATOM 415 CE LYS A 28 16.051 1.446 4.235 1.00 0.00 C ATOM 416 NZ LYS A 28 15.225 0.635 5.172 1.00 0.00 N ATOM 0 H LYS A 28 14.417 3.860 -1.357 1.00 0.00 H new ATOM 0 HA LYS A 28 16.813 4.426 0.069 1.00 0.00 H new ATOM 0 HB2 LYS A 28 14.610 3.765 1.084 1.00 0.00 H new ATOM 0 HB3 LYS A 28 14.793 2.166 0.391 1.00 0.00 H new ATOM 0 HG2 LYS A 28 16.954 1.926 1.687 1.00 0.00 H new ATOM 0 HG3 LYS A 28 16.601 3.456 2.466 1.00 0.00 H new ATOM 0 HD2 LYS A 28 14.446 2.525 3.304 1.00 0.00 H new ATOM 0 HD3 LYS A 28 14.816 0.992 2.539 1.00 0.00 H new ATOM 0 HE2 LYS A 28 16.923 0.868 3.927 1.00 0.00 H new ATOM 0 HE3 LYS A 28 16.422 2.331 4.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 15.799 0.366 5.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 14.407 1.194 5.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 14.892 -0.223 4.688 1.00 0.00 H new ATOM 430 N VAL A 29 16.705 1.633 -1.683 1.00 0.00 N ATOM 431 CA VAL A 29 17.554 0.571 -2.208 1.00 0.00 C ATOM 432 C VAL A 29 18.755 1.155 -2.935 1.00 0.00 C ATOM 433 O VAL A 29 19.834 0.564 -2.941 1.00 0.00 O ATOM 434 CB VAL A 29 16.799 -0.381 -3.156 1.00 0.00 C ATOM 435 CG1 VAL A 29 15.688 -1.107 -2.412 1.00 0.00 C ATOM 436 CG2 VAL A 29 16.239 0.368 -4.350 1.00 0.00 C ATOM 0 H VAL A 29 15.745 1.623 -2.028 1.00 0.00 H new ATOM 0 HA VAL A 29 17.886 -0.010 -1.347 1.00 0.00 H new ATOM 0 HB VAL A 29 17.509 -1.121 -3.525 1.00 0.00 H new ATOM 0 HG11 VAL A 29 15.166 -1.774 -3.098 1.00 0.00 H new ATOM 0 HG12 VAL A 29 16.116 -1.688 -1.596 1.00 0.00 H new ATOM 0 HG13 VAL A 29 14.984 -0.379 -2.009 1.00 0.00 H new ATOM 0 HG21 VAL A 29 15.712 -0.329 -5.002 1.00 0.00 H new ATOM 0 HG22 VAL A 29 15.548 1.137 -4.005 1.00 0.00 H new ATOM 0 HG23 VAL A 29 17.055 0.835 -4.902 1.00 0.00 H new ATOM 446 N LEU A 30 18.560 2.318 -3.550 1.00 0.00 N ATOM 447 CA LEU A 30 19.636 2.981 -4.273 1.00 0.00 C ATOM 448 C LEU A 30 20.823 3.214 -3.347 1.00 0.00 C ATOM 449 O LEU A 30 21.972 3.234 -3.784 1.00 0.00 O ATOM 450 CB LEU A 30 19.159 4.318 -4.845 1.00 0.00 C ATOM 451 CG LEU A 30 17.926 4.243 -5.746 1.00 0.00 C ATOM 452 CD1 LEU A 30 17.367 5.636 -5.996 1.00 0.00 C ATOM 453 CD2 LEU A 30 18.266 3.559 -7.062 1.00 0.00 C ATOM 0 H LEU A 30 17.671 2.817 -3.561 1.00 0.00 H new ATOM 0 HA LEU A 30 19.942 2.337 -5.097 1.00 0.00 H new ATOM 0 HB2 LEU A 30 18.942 4.992 -4.016 1.00 0.00 H new ATOM 0 HB3 LEU A 30 19.976 4.763 -5.412 1.00 0.00 H new ATOM 0 HG LEU A 30 17.164 3.651 -5.240 1.00 0.00 H new ATOM 0 HD11 LEU A 30 16.490 5.566 -6.639 1.00 0.00 H new ATOM 0 HD12 LEU A 30 17.086 6.091 -5.046 1.00 0.00 H new ATOM 0 HD13 LEU A 30 18.125 6.250 -6.482 1.00 0.00 H new ATOM 0 HD21 LEU A 30 17.376 3.515 -7.690 1.00 0.00 H new ATOM 0 HD22 LEU A 30 19.044 4.124 -7.575 1.00 0.00 H new ATOM 0 HD23 LEU A 30 18.621 2.548 -6.865 1.00 0.00 H new ATOM 465 N GLN A 31 20.530 3.398 -2.061 1.00 0.00 N ATOM 466 CA GLN A 31 21.569 3.614 -1.064 1.00 0.00 C ATOM 467 C GLN A 31 22.522 2.425 -1.037 1.00 0.00 C ATOM 468 O GLN A 31 23.724 2.579 -0.816 1.00 0.00 O ATOM 469 CB GLN A 31 20.945 3.827 0.319 1.00 0.00 C ATOM 470 CG GLN A 31 20.298 5.192 0.490 1.00 0.00 C ATOM 471 CD GLN A 31 19.759 5.407 1.891 1.00 0.00 C ATOM 472 OE1 GLN A 31 18.501 5.035 2.105 1.00 0.00 O flip ATOM 473 NE2 GLN A 31 20.462 5.902 2.772 1.00 0.00 N flip ATOM 0 H GLN A 31 19.581 3.401 -1.688 1.00 0.00 H new ATOM 0 HA GLN A 31 22.131 4.509 -1.331 1.00 0.00 H new ATOM 0 HB2 GLN A 31 20.196 3.055 0.494 1.00 0.00 H new ATOM 0 HB3 GLN A 31 21.716 3.701 1.080 1.00 0.00 H new ATOM 0 HG2 GLN A 31 21.029 5.968 0.262 1.00 0.00 H new ATOM 0 HG3 GLN A 31 19.486 5.298 -0.229 1.00 0.00 H new ATOM 0 HE21 GLN A 31 21.423 6.174 2.565 1.00 0.00 H new ATOM 0 HE22 GLN A 31 20.083 6.040 3.709 1.00 0.00 H new ATOM 482 N LYS A 32 21.971 1.236 -1.263 1.00 0.00 N ATOM 483 CA LYS A 32 22.761 0.011 -1.282 1.00 0.00 C ATOM 484 C LYS A 32 23.512 -0.119 -2.604 1.00 0.00 C ATOM 485 O LYS A 32 24.678 -0.516 -2.634 1.00 0.00 O ATOM 486 CB LYS A 32 21.863 -1.212 -1.076 1.00 0.00 C ATOM 487 CG LYS A 32 21.233 -1.291 0.307 1.00 0.00 C ATOM 488 CD LYS A 32 20.039 -0.358 0.435 1.00 0.00 C ATOM 489 CE LYS A 32 19.340 -0.530 1.774 1.00 0.00 C ATOM 490 NZ LYS A 32 18.870 -1.927 1.981 1.00 0.00 N ATOM 0 H LYS A 32 20.976 1.096 -1.436 1.00 0.00 H new ATOM 0 HA LYS A 32 23.483 0.060 -0.467 1.00 0.00 H new ATOM 0 HB2 LYS A 32 21.071 -1.199 -1.825 1.00 0.00 H new ATOM 0 HB3 LYS A 32 22.450 -2.114 -1.249 1.00 0.00 H new ATOM 0 HG2 LYS A 32 20.917 -2.315 0.505 1.00 0.00 H new ATOM 0 HG3 LYS A 32 21.977 -1.035 1.061 1.00 0.00 H new ATOM 0 HD2 LYS A 32 20.369 0.675 0.326 1.00 0.00 H new ATOM 0 HD3 LYS A 32 19.334 -0.554 -0.373 1.00 0.00 H new ATOM 0 HE2 LYS A 32 20.023 -0.254 2.578 1.00 0.00 H new ATOM 0 HE3 LYS A 32 18.490 0.151 1.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 18.164 -1.946 2.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 18.440 -2.282 1.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 19.677 -2.530 2.240 1.00 0.00 H new ATOM 504 N LEU A 33 22.830 0.221 -3.695 1.00 0.00 N ATOM 505 CA LEU A 33 23.419 0.145 -5.029 1.00 0.00 C ATOM 506 C LEU A 33 24.306 1.354 -5.302 1.00 0.00 C ATOM 507 O LEU A 33 25.527 1.290 -5.162 1.00 0.00 O ATOM 508 CB LEU A 33 22.321 0.076 -6.098 1.00 0.00 C ATOM 509 CG LEU A 33 21.559 -1.249 -6.203 1.00 0.00 C ATOM 510 CD1 LEU A 33 22.501 -2.389 -6.562 1.00 0.00 C ATOM 511 CD2 LEU A 33 20.814 -1.555 -4.913 1.00 0.00 C ATOM 0 H LEU A 33 21.866 0.553 -3.681 1.00 0.00 H new ATOM 0 HA LEU A 33 24.026 -0.759 -5.071 1.00 0.00 H new ATOM 0 HB2 LEU A 33 21.601 0.870 -5.901 1.00 0.00 H new ATOM 0 HB3 LEU A 33 22.773 0.289 -7.067 1.00 0.00 H new ATOM 0 HG LEU A 33 20.824 -1.149 -7.002 1.00 0.00 H new ATOM 0 HD11 LEU A 33 21.937 -3.319 -6.631 1.00 0.00 H new ATOM 0 HD12 LEU A 33 22.976 -2.181 -7.521 1.00 0.00 H new ATOM 0 HD13 LEU A 33 23.266 -2.485 -5.792 1.00 0.00 H new ATOM 0 HD21 LEU A 33 20.282 -2.501 -5.016 1.00 0.00 H new ATOM 0 HD22 LEU A 33 21.525 -1.626 -4.090 1.00 0.00 H new ATOM 0 HD23 LEU A 33 20.100 -0.758 -4.707 1.00 0.00 H new ATOM 523 N TYR A 34 23.673 2.453 -5.696 1.00 0.00 N ATOM 524 CA TYR A 34 24.383 3.689 -5.997 1.00 0.00 C ATOM 525 C TYR A 34 25.056 4.250 -4.748 1.00 0.00 C ATOM 526 O TYR A 34 26.242 3.930 -4.522 1.00 0.00 O ATOM 527 CB TYR A 34 23.414 4.719 -6.582 1.00 0.00 C ATOM 528 CG TYR A 34 22.764 4.275 -7.874 1.00 0.00 C ATOM 529 CD1 TYR A 34 21.653 3.437 -7.868 1.00 0.00 C ATOM 530 CD2 TYR A 34 23.262 4.695 -9.101 1.00 0.00 C ATOM 531 CE1 TYR A 34 21.060 3.032 -9.050 1.00 0.00 C ATOM 532 CE2 TYR A 34 22.674 4.294 -10.286 1.00 0.00 C ATOM 533 CZ TYR A 34 21.574 3.464 -10.255 1.00 0.00 C ATOM 534 OH TYR A 34 20.984 3.063 -11.432 1.00 0.00 O ATOM 535 OXT TYR A 34 24.391 5.004 -4.006 1.00 0.00 O ATOM 0 H TYR A 34 22.662 2.512 -5.815 1.00 0.00 H new ATOM 0 HA TYR A 34 25.158 3.469 -6.731 1.00 0.00 H new ATOM 0 HB2 TYR A 34 22.636 4.931 -5.848 1.00 0.00 H new ATOM 0 HB3 TYR A 34 23.950 5.652 -6.757 1.00 0.00 H new ATOM 0 HD1 TYR A 34 21.248 3.098 -6.926 1.00 0.00 H new ATOM 0 HD2 TYR A 34 24.123 5.346 -9.130 1.00 0.00 H new ATOM 0 HE1 TYR A 34 20.199 2.381 -9.030 1.00 0.00 H new ATOM 0 HE2 TYR A 34 23.074 4.629 -11.231 1.00 0.00 H new ATOM 0 HH TYR A 34 21.466 3.456 -12.190 1.00 0.00 H new