USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 265 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 43 ASN : amide:sc= -3.56! C(o=-5.2!,f=-20!) USER MOD Set 1.2: A 46 MET CE :methyl -123:sc= -1.61 (180deg=-2.3) USER MOD Set 2.1: A 40 CYS SG : rot -70:sc= -6.98! USER MOD Set 2.2: A 50 MET CE :methyl -131:sc= -4.62! (180deg=-2.75!) USER MOD Single : A 20 GLN : amide:sc= -0.0455 X(o=-0.045,f=-0.15) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=-0.021) USER MOD Single : A 23 THR OG1 : rot 13:sc= -0.419 USER MOD Single : A 24 THR OG1 : rot 93:sc= 0.108 USER MOD Single : A 26 THR OG1 : rot -67:sc= 0.768! USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 HIS : no HD1:sc= -0.135 X(o=-0.14,f=-0.0025) USER MOD Single : A 36 MET CE :methyl 168:sc= -1.53 (180deg=-2.58) USER MOD Single : A 41 ASN : amide:sc= -0.097 X(o=-0.097,f=-0.44) USER MOD Single : A 42 ASN : amide:sc= -2.5! C(o=-2.5!,f=-3.8!) USER MOD Single : A 49 THR OG1 : rot 87:sc= 0.107 USER MOD ----------------------------------------------------------------- ATOM 184 N LEU A 18 -6.924 -1.498 -0.867 1.00 0.00 N ATOM 185 CA LEU A 18 -5.826 -1.391 -1.813 1.00 0.00 C ATOM 186 C LEU A 18 -4.511 -1.707 -1.099 1.00 0.00 C ATOM 187 O LEU A 18 -3.732 -2.537 -1.564 1.00 0.00 O ATOM 188 CB LEU A 18 -5.841 -0.022 -2.497 1.00 0.00 C ATOM 189 CG LEU A 18 -6.785 0.120 -3.693 1.00 0.00 C ATOM 190 CD1 LEU A 18 -6.821 1.565 -4.195 1.00 0.00 C ATOM 191 CD2 LEU A 18 -6.413 -0.864 -4.805 1.00 0.00 C ATOM 0 HA LEU A 18 -5.939 -2.123 -2.613 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -6.111 0.730 -1.755 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.829 0.207 -2.829 1.00 0.00 H new ATOM 0 HG LEU A 18 -7.793 -0.132 -3.364 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -7.499 1.638 -5.045 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -7.169 2.219 -3.396 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.820 1.868 -4.502 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -7.099 -0.742 -5.643 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.394 -0.668 -5.139 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -6.480 -1.884 -4.426 1.00 0.00 H new ATOM 203 N ILE A 19 -4.304 -1.028 0.020 1.00 0.00 N ATOM 204 CA ILE A 19 -3.096 -1.227 0.803 1.00 0.00 C ATOM 205 C ILE A 19 -2.783 -2.722 0.881 1.00 0.00 C ATOM 206 O ILE A 19 -1.670 -3.145 0.572 1.00 0.00 O ATOM 207 CB ILE A 19 -3.227 -0.554 2.171 1.00 0.00 C ATOM 208 CG1 ILE A 19 -3.188 0.970 2.039 1.00 0.00 C ATOM 209 CG2 ILE A 19 -2.164 -1.073 3.141 1.00 0.00 C ATOM 210 CD1 ILE A 19 -3.499 1.645 3.376 1.00 0.00 C ATOM 0 H ILE A 19 -4.952 -0.340 0.403 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.245 -0.748 0.318 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.199 -0.816 2.589 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -2.204 1.283 1.690 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -3.910 1.292 1.289 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -2.279 -0.579 4.106 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -2.282 -2.149 3.268 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -1.172 -0.862 2.741 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.465 2.728 3.254 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -4.493 1.349 3.710 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -2.761 1.340 4.118 1.00 0.00 H new ATOM 222 N GLN A 20 -3.786 -3.483 1.295 1.00 0.00 N ATOM 223 CA GLN A 20 -3.632 -4.923 1.417 1.00 0.00 C ATOM 224 C GLN A 20 -3.022 -5.502 0.139 1.00 0.00 C ATOM 225 O GLN A 20 -2.088 -6.300 0.199 1.00 0.00 O ATOM 226 CB GLN A 20 -4.971 -5.592 1.738 1.00 0.00 C ATOM 227 CG GLN A 20 -5.258 -5.550 3.240 1.00 0.00 C ATOM 228 CD GLN A 20 -5.106 -6.939 3.865 1.00 0.00 C ATOM 229 OE1 GLN A 20 -5.626 -7.928 3.377 1.00 0.00 O ATOM 230 NE2 GLN A 20 -4.367 -6.956 4.971 1.00 0.00 N ATOM 0 H GLN A 20 -4.708 -3.129 1.550 1.00 0.00 H new ATOM 0 HA GLN A 20 -2.953 -5.128 2.245 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -5.772 -5.089 1.197 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -4.956 -6.627 1.396 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -4.576 -4.852 3.725 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -6.268 -5.179 3.411 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -3.960 -6.091 5.326 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -4.207 -7.834 5.464 1.00 0.00 H new ATOM 239 N GLN A 21 -3.575 -5.077 -0.988 1.00 0.00 N ATOM 240 CA GLN A 21 -3.097 -5.544 -2.278 1.00 0.00 C ATOM 241 C GLN A 21 -1.594 -5.289 -2.411 1.00 0.00 C ATOM 242 O GLN A 21 -0.851 -6.160 -2.862 1.00 0.00 O ATOM 243 CB GLN A 21 -3.868 -4.881 -3.421 1.00 0.00 C ATOM 244 CG GLN A 21 -5.375 -5.086 -3.257 1.00 0.00 C ATOM 245 CD GLN A 21 -5.926 -6.004 -4.350 1.00 0.00 C ATOM 246 OE1 GLN A 21 -5.425 -7.088 -4.596 1.00 0.00 O ATOM 247 NE2 GLN A 21 -6.983 -5.510 -4.989 1.00 0.00 N ATOM 0 H GLN A 21 -4.349 -4.415 -1.034 1.00 0.00 H new ATOM 0 HA GLN A 21 -3.271 -6.618 -2.341 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -3.643 -3.815 -3.446 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -3.542 -5.298 -4.374 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -5.583 -5.516 -2.277 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -5.883 -4.122 -3.296 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -7.352 -4.594 -4.732 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -7.424 -6.047 -5.736 1.00 0.00 H new ATOM 256 N PHE A 22 -1.191 -4.093 -2.009 1.00 0.00 N ATOM 257 CA PHE A 22 0.210 -3.713 -2.077 1.00 0.00 C ATOM 258 C PHE A 22 1.048 -4.529 -1.090 1.00 0.00 C ATOM 259 O PHE A 22 2.029 -5.161 -1.478 1.00 0.00 O ATOM 260 CB PHE A 22 0.292 -2.234 -1.696 1.00 0.00 C ATOM 261 CG PHE A 22 1.693 -1.635 -1.824 1.00 0.00 C ATOM 262 CD1 PHE A 22 2.108 -1.123 -3.013 1.00 0.00 C ATOM 263 CD2 PHE A 22 2.525 -1.614 -0.748 1.00 0.00 C ATOM 264 CE1 PHE A 22 3.409 -0.567 -3.132 1.00 0.00 C ATOM 265 CE2 PHE A 22 3.826 -1.058 -0.866 1.00 0.00 C ATOM 266 CZ PHE A 22 4.241 -0.546 -2.056 1.00 0.00 C ATOM 0 H PHE A 22 -1.810 -3.374 -1.635 1.00 0.00 H new ATOM 0 HA PHE A 22 0.597 -3.897 -3.079 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.393 -1.668 -2.328 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.050 -2.115 -0.668 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.448 -1.139 -3.868 1.00 0.00 H new ATOM 0 HD2 PHE A 22 2.196 -2.021 0.197 1.00 0.00 H new ATOM 0 HE1 PHE A 22 3.738 -0.161 -4.077 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.486 -1.042 -0.011 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.231 -0.123 -2.146 1.00 0.00 H new ATOM 276 N THR A 23 0.630 -4.489 0.166 1.00 0.00 N ATOM 277 CA THR A 23 1.329 -5.216 1.212 1.00 0.00 C ATOM 278 C THR A 23 1.434 -6.699 0.850 1.00 0.00 C ATOM 279 O THR A 23 2.290 -7.410 1.375 1.00 0.00 O ATOM 280 CB THR A 23 0.601 -4.963 2.533 1.00 0.00 C ATOM 281 OG1 THR A 23 -0.758 -5.281 2.247 1.00 0.00 O ATOM 282 CG2 THR A 23 0.566 -3.480 2.907 1.00 0.00 C ATOM 0 H THR A 23 -0.185 -3.964 0.483 1.00 0.00 H new ATOM 0 HA THR A 23 2.356 -4.865 1.319 1.00 0.00 H new ATOM 0 HB THR A 23 1.087 -5.527 3.329 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.810 -5.753 1.390 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.038 -3.356 3.852 1.00 0.00 H new ATOM 0 HG22 THR A 23 1.585 -3.106 3.008 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.050 -2.920 2.127 1.00 0.00 H new ATOM 290 N THR A 24 0.552 -7.122 -0.043 1.00 0.00 N ATOM 291 CA THR A 24 0.534 -8.507 -0.480 1.00 0.00 C ATOM 292 C THR A 24 1.398 -8.682 -1.731 1.00 0.00 C ATOM 293 O THR A 24 2.230 -9.586 -1.794 1.00 0.00 O ATOM 294 CB THR A 24 -0.924 -8.920 -0.686 1.00 0.00 C ATOM 295 OG1 THR A 24 -1.403 -9.171 0.632 1.00 0.00 O ATOM 296 CG2 THR A 24 -1.057 -10.270 -1.394 1.00 0.00 C ATOM 0 H THR A 24 -0.156 -6.529 -0.476 1.00 0.00 H new ATOM 0 HA THR A 24 0.969 -9.165 0.273 1.00 0.00 H new ATOM 0 HB THR A 24 -1.439 -8.154 -1.266 1.00 0.00 H new ATOM 0 HG1 THR A 24 -1.816 -8.358 0.990 1.00 0.00 H new ATOM 0 HG21 THR A 24 -2.112 -10.515 -1.515 1.00 0.00 H new ATOM 0 HG22 THR A 24 -0.583 -10.215 -2.374 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.571 -11.043 -0.798 1.00 0.00 H new ATOM 304 N ILE A 25 1.169 -7.804 -2.696 1.00 0.00 N ATOM 305 CA ILE A 25 1.916 -7.850 -3.942 1.00 0.00 C ATOM 306 C ILE A 25 3.394 -7.578 -3.656 1.00 0.00 C ATOM 307 O ILE A 25 4.241 -8.445 -3.870 1.00 0.00 O ATOM 308 CB ILE A 25 1.303 -6.897 -4.970 1.00 0.00 C ATOM 309 CG1 ILE A 25 -0.092 -7.365 -5.388 1.00 0.00 C ATOM 310 CG2 ILE A 25 2.231 -6.716 -6.172 1.00 0.00 C ATOM 311 CD1 ILE A 25 -1.023 -6.173 -5.622 1.00 0.00 C ATOM 0 H ILE A 25 0.477 -7.057 -2.641 1.00 0.00 H new ATOM 0 HA ILE A 25 1.854 -8.843 -4.386 1.00 0.00 H new ATOM 0 HB ILE A 25 1.188 -5.919 -4.503 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -0.022 -7.961 -6.298 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -0.509 -8.011 -4.616 1.00 0.00 H new ATOM 0 HG21 ILE A 25 1.771 -6.034 -6.887 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.183 -6.304 -5.838 1.00 0.00 H new ATOM 0 HG23 ILE A 25 2.401 -7.681 -6.649 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -2.008 -6.533 -5.918 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -1.110 -5.593 -4.703 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -0.615 -5.542 -6.412 1.00 0.00 H new ATOM 323 N THR A 26 3.659 -6.372 -3.178 1.00 0.00 N ATOM 324 CA THR A 26 5.021 -5.975 -2.860 1.00 0.00 C ATOM 325 C THR A 26 5.541 -6.768 -1.660 1.00 0.00 C ATOM 326 O THR A 26 6.552 -7.461 -1.760 1.00 0.00 O ATOM 327 CB THR A 26 5.033 -4.461 -2.640 1.00 0.00 C ATOM 328 OG1 THR A 26 4.391 -4.288 -1.380 1.00 0.00 O ATOM 329 CG2 THR A 26 4.126 -3.719 -3.625 1.00 0.00 C ATOM 0 H THR A 26 2.954 -5.656 -3.003 1.00 0.00 H new ATOM 0 HA THR A 26 5.702 -6.204 -3.680 1.00 0.00 H new ATOM 0 HB THR A 26 6.053 -4.089 -2.734 1.00 0.00 H new ATOM 0 HG1 THR A 26 3.447 -4.541 -1.456 1.00 0.00 H new ATOM 0 HG21 THR A 26 4.171 -2.648 -3.426 1.00 0.00 H new ATOM 0 HG22 THR A 26 4.460 -3.913 -4.644 1.00 0.00 H new ATOM 0 HG23 THR A 26 3.100 -4.067 -3.508 1.00 0.00 H new ATOM 337 N GLY A 27 4.827 -6.638 -0.551 1.00 0.00 N ATOM 338 CA GLY A 27 5.204 -7.334 0.668 1.00 0.00 C ATOM 339 C GLY A 27 5.570 -6.342 1.774 1.00 0.00 C ATOM 340 O GLY A 27 6.164 -6.723 2.781 1.00 0.00 O ATOM 0 H GLY A 27 3.990 -6.061 -0.471 1.00 0.00 H new ATOM 0 HA2 GLY A 27 4.381 -7.966 1.000 1.00 0.00 H new ATOM 0 HA3 GLY A 27 6.051 -7.991 0.469 1.00 0.00 H new ATOM 344 N ALA A 28 5.200 -5.090 1.548 1.00 0.00 N ATOM 345 CA ALA A 28 5.483 -4.041 2.513 1.00 0.00 C ATOM 346 C ALA A 28 4.379 -4.018 3.572 1.00 0.00 C ATOM 347 O ALA A 28 3.412 -4.773 3.483 1.00 0.00 O ATOM 348 CB ALA A 28 5.622 -2.702 1.786 1.00 0.00 C ATOM 0 H ALA A 28 4.707 -4.778 0.711 1.00 0.00 H new ATOM 0 HA ALA A 28 6.426 -4.233 3.024 1.00 0.00 H new ATOM 0 HB1 ALA A 28 5.834 -1.915 2.510 1.00 0.00 H new ATOM 0 HB2 ALA A 28 6.438 -2.762 1.066 1.00 0.00 H new ATOM 0 HB3 ALA A 28 4.693 -2.473 1.264 1.00 0.00 H new ATOM 354 N SER A 29 4.560 -3.143 4.551 1.00 0.00 N ATOM 355 CA SER A 29 3.591 -3.012 5.626 1.00 0.00 C ATOM 356 C SER A 29 2.452 -2.087 5.193 1.00 0.00 C ATOM 357 O SER A 29 2.540 -1.431 4.157 1.00 0.00 O ATOM 358 CB SER A 29 4.251 -2.480 6.900 1.00 0.00 C ATOM 359 OG SER A 29 4.098 -3.379 7.995 1.00 0.00 O ATOM 0 H SER A 29 5.363 -2.518 4.622 1.00 0.00 H new ATOM 0 HA SER A 29 3.186 -4.000 5.844 1.00 0.00 H new ATOM 0 HB2 SER A 29 5.312 -2.311 6.715 1.00 0.00 H new ATOM 0 HB3 SER A 29 3.815 -1.515 7.159 1.00 0.00 H new ATOM 0 HG SER A 29 4.534 -3.005 8.789 1.00 0.00 H new ATOM 365 N GLU A 30 1.408 -2.065 6.009 1.00 0.00 N ATOM 366 CA GLU A 30 0.253 -1.232 5.724 1.00 0.00 C ATOM 367 C GLU A 30 0.685 0.220 5.509 1.00 0.00 C ATOM 368 O GLU A 30 0.558 0.753 4.408 1.00 0.00 O ATOM 369 CB GLU A 30 -0.787 -1.335 6.841 1.00 0.00 C ATOM 370 CG GLU A 30 -2.094 -1.935 6.320 1.00 0.00 C ATOM 371 CD GLU A 30 -2.736 -2.845 7.370 1.00 0.00 C ATOM 372 OE1 GLU A 30 -2.248 -3.988 7.506 1.00 0.00 O ATOM 373 OE2 GLU A 30 -3.700 -2.377 8.013 1.00 0.00 O ATOM 0 H GLU A 30 1.338 -2.611 6.868 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.212 -1.592 4.806 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -0.397 -1.952 7.650 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -0.977 -0.346 7.258 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.785 -1.135 6.055 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -1.900 -2.503 5.410 1.00 0.00 H new ATOM 380 N SER A 31 1.187 0.819 6.579 1.00 0.00 N ATOM 381 CA SER A 31 1.639 2.198 6.522 1.00 0.00 C ATOM 382 C SER A 31 2.363 2.458 5.199 1.00 0.00 C ATOM 383 O SER A 31 2.037 3.404 4.484 1.00 0.00 O ATOM 384 CB SER A 31 2.557 2.527 7.701 1.00 0.00 C ATOM 385 OG SER A 31 1.960 2.193 8.951 1.00 0.00 O ATOM 0 H SER A 31 1.291 0.374 7.491 1.00 0.00 H new ATOM 0 HA SER A 31 0.765 2.846 6.585 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.496 1.985 7.591 1.00 0.00 H new ATOM 0 HB3 SER A 31 2.799 3.590 7.687 1.00 0.00 H new ATOM 0 HG SER A 31 2.577 2.416 9.678 1.00 0.00 H new ATOM 391 N VAL A 32 3.331 1.600 4.912 1.00 0.00 N ATOM 392 CA VAL A 32 4.103 1.724 3.687 1.00 0.00 C ATOM 393 C VAL A 32 3.152 1.728 2.489 1.00 0.00 C ATOM 394 O VAL A 32 3.114 2.692 1.725 1.00 0.00 O ATOM 395 CB VAL A 32 5.151 0.612 3.615 1.00 0.00 C ATOM 396 CG1 VAL A 32 5.898 0.649 2.280 1.00 0.00 C ATOM 397 CG2 VAL A 32 6.126 0.701 4.791 1.00 0.00 C ATOM 0 H VAL A 32 3.598 0.816 5.507 1.00 0.00 H new ATOM 0 HA VAL A 32 4.648 2.668 3.672 1.00 0.00 H new ATOM 0 HB VAL A 32 4.631 -0.344 3.682 1.00 0.00 H new ATOM 0 HG11 VAL A 32 6.637 -0.152 2.254 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.189 0.515 1.463 1.00 0.00 H new ATOM 0 HG13 VAL A 32 6.400 1.610 2.171 1.00 0.00 H new ATOM 0 HG21 VAL A 32 6.861 -0.101 4.716 1.00 0.00 H new ATOM 0 HG22 VAL A 32 6.636 1.664 4.769 1.00 0.00 H new ATOM 0 HG23 VAL A 32 5.577 0.603 5.727 1.00 0.00 H new ATOM 407 N GLY A 33 2.407 0.640 2.360 1.00 0.00 N ATOM 408 CA GLY A 33 1.459 0.506 1.267 1.00 0.00 C ATOM 409 C GLY A 33 0.524 1.715 1.202 1.00 0.00 C ATOM 410 O GLY A 33 -0.025 2.023 0.145 1.00 0.00 O ATOM 0 H GLY A 33 2.441 -0.158 2.995 1.00 0.00 H new ATOM 0 HA2 GLY A 33 1.997 0.407 0.324 1.00 0.00 H new ATOM 0 HA3 GLY A 33 0.874 -0.404 1.398 1.00 0.00 H new ATOM 414 N LYS A 34 0.371 2.367 2.345 1.00 0.00 N ATOM 415 CA LYS A 34 -0.488 3.536 2.431 1.00 0.00 C ATOM 416 C LYS A 34 0.269 4.760 1.911 1.00 0.00 C ATOM 417 O LYS A 34 -0.298 5.590 1.202 1.00 0.00 O ATOM 418 CB LYS A 34 -1.024 3.703 3.854 1.00 0.00 C ATOM 419 CG LYS A 34 -1.992 4.886 3.940 1.00 0.00 C ATOM 420 CD LYS A 34 -1.606 5.828 5.082 1.00 0.00 C ATOM 421 CE LYS A 34 -2.841 6.260 5.876 1.00 0.00 C ATOM 422 NZ LYS A 34 -2.517 7.409 6.752 1.00 0.00 N ATOM 0 H LYS A 34 0.827 2.108 3.220 1.00 0.00 H new ATOM 0 HA LYS A 34 -1.366 3.411 1.797 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -1.532 2.790 4.165 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -0.194 3.857 4.543 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -1.989 5.432 2.997 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -3.007 4.520 4.093 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -0.898 5.331 5.745 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -1.102 6.707 4.679 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -3.644 6.532 5.191 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -3.204 5.427 6.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -3.365 7.690 7.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -1.765 7.137 7.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -2.192 8.208 6.171 1.00 0.00 H new ATOM 436 N HIS A 35 1.538 4.833 2.284 1.00 0.00 N ATOM 437 CA HIS A 35 2.378 5.942 1.864 1.00 0.00 C ATOM 438 C HIS A 35 2.645 5.843 0.361 1.00 0.00 C ATOM 439 O HIS A 35 2.726 6.859 -0.327 1.00 0.00 O ATOM 440 CB HIS A 35 3.664 5.993 2.692 1.00 0.00 C ATOM 441 CG HIS A 35 4.664 7.018 2.212 1.00 0.00 C ATOM 442 ND1 HIS A 35 4.788 8.270 2.787 1.00 0.00 N ATOM 443 CD2 HIS A 35 5.584 6.962 1.207 1.00 0.00 C ATOM 444 CE1 HIS A 35 5.742 8.931 2.148 1.00 0.00 C ATOM 445 NE2 HIS A 35 6.235 8.119 1.169 1.00 0.00 N ATOM 0 H HIS A 35 2.005 4.143 2.872 1.00 0.00 H new ATOM 0 HA HIS A 35 1.860 6.884 2.045 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.408 6.209 3.729 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.133 5.009 2.677 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.754 6.120 0.553 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.072 9.936 2.364 1.00 0.00 H new ATOM 0 HE2 HIS A 35 6.980 8.360 0.516 1.00 0.00 H new ATOM 453 N MET A 36 2.773 4.609 -0.106 1.00 0.00 N ATOM 454 CA MET A 36 3.029 4.365 -1.515 1.00 0.00 C ATOM 455 C MET A 36 1.780 4.641 -2.355 1.00 0.00 C ATOM 456 O MET A 36 1.877 5.162 -3.465 1.00 0.00 O ATOM 457 CB MET A 36 3.464 2.911 -1.710 1.00 0.00 C ATOM 458 CG MET A 36 4.544 2.521 -0.699 1.00 0.00 C ATOM 459 SD MET A 36 6.146 2.526 -1.487 1.00 0.00 S ATOM 460 CE MET A 36 6.168 4.188 -2.135 1.00 0.00 C ATOM 0 H MET A 36 2.704 3.768 0.467 1.00 0.00 H new ATOM 0 HA MET A 36 3.821 5.038 -1.843 1.00 0.00 H new ATOM 0 HB2 MET A 36 2.603 2.252 -1.600 1.00 0.00 H new ATOM 0 HB3 MET A 36 3.843 2.774 -2.723 1.00 0.00 H new ATOM 0 HG2 MET A 36 4.539 3.219 0.138 1.00 0.00 H new ATOM 0 HG3 MET A 36 4.333 1.532 -0.292 1.00 0.00 H new ATOM 0 HE1 MET A 36 7.175 4.434 -2.472 1.00 0.00 H new ATOM 0 HE2 MET A 36 5.477 4.260 -2.975 1.00 0.00 H new ATOM 0 HE3 MET A 36 5.866 4.887 -1.355 1.00 0.00 H new ATOM 470 N LEU A 37 0.636 4.281 -1.792 1.00 0.00 N ATOM 471 CA LEU A 37 -0.630 4.484 -2.475 1.00 0.00 C ATOM 472 C LEU A 37 -0.955 5.979 -2.504 1.00 0.00 C ATOM 473 O LEU A 37 -1.225 6.539 -3.566 1.00 0.00 O ATOM 474 CB LEU A 37 -1.727 3.629 -1.837 1.00 0.00 C ATOM 475 CG LEU A 37 -1.858 2.200 -2.369 1.00 0.00 C ATOM 476 CD1 LEU A 37 -2.791 1.370 -1.485 1.00 0.00 C ATOM 477 CD2 LEU A 37 -2.303 2.199 -3.833 1.00 0.00 C ATOM 0 H LEU A 37 0.559 3.850 -0.871 1.00 0.00 H new ATOM 0 HA LEU A 37 -0.561 4.152 -3.511 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.544 3.581 -0.764 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -2.682 4.136 -1.975 1.00 0.00 H new ATOM 0 HG LEU A 37 -0.876 1.729 -2.331 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -2.867 0.359 -1.885 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -2.392 1.330 -0.471 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.780 1.829 -1.468 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -2.388 1.171 -4.187 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -3.270 2.694 -3.920 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -1.568 2.731 -4.437 1.00 0.00 H new ATOM 489 N GLU A 38 -0.917 6.583 -1.326 1.00 0.00 N ATOM 490 CA GLU A 38 -1.205 8.002 -1.203 1.00 0.00 C ATOM 491 C GLU A 38 -0.202 8.819 -2.021 1.00 0.00 C ATOM 492 O GLU A 38 -0.460 9.976 -2.349 1.00 0.00 O ATOM 493 CB GLU A 38 -1.200 8.438 0.264 1.00 0.00 C ATOM 494 CG GLU A 38 -2.623 8.505 0.820 1.00 0.00 C ATOM 495 CD GLU A 38 -3.325 9.791 0.377 1.00 0.00 C ATOM 496 OE1 GLU A 38 -3.566 9.914 -0.843 1.00 0.00 O ATOM 497 OE2 GLU A 38 -3.605 10.621 1.268 1.00 0.00 O ATOM 0 H GLU A 38 -0.691 6.116 -0.448 1.00 0.00 H new ATOM 0 HA GLU A 38 -2.204 8.186 -1.599 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -0.608 7.738 0.853 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -0.724 9.414 0.356 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -3.192 7.640 0.479 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -2.594 8.458 1.909 1.00 0.00 H new ATOM 504 N ALA A 39 0.921 8.185 -2.326 1.00 0.00 N ATOM 505 CA ALA A 39 1.963 8.839 -3.099 1.00 0.00 C ATOM 506 C ALA A 39 1.750 8.545 -4.585 1.00 0.00 C ATOM 507 O ALA A 39 2.590 8.888 -5.416 1.00 0.00 O ATOM 508 CB ALA A 39 3.334 8.375 -2.603 1.00 0.00 C ATOM 0 H ALA A 39 1.132 7.225 -2.052 1.00 0.00 H new ATOM 0 HA ALA A 39 1.918 9.920 -2.967 1.00 0.00 H new ATOM 0 HB1 ALA A 39 4.116 8.866 -3.183 1.00 0.00 H new ATOM 0 HB2 ALA A 39 3.447 8.634 -1.550 1.00 0.00 H new ATOM 0 HB3 ALA A 39 3.418 7.295 -2.722 1.00 0.00 H new ATOM 514 N CYS A 40 0.622 7.913 -4.875 1.00 0.00 N ATOM 515 CA CYS A 40 0.289 7.569 -6.246 1.00 0.00 C ATOM 516 C CYS A 40 -1.211 7.798 -6.448 1.00 0.00 C ATOM 517 O CYS A 40 -1.833 7.153 -7.290 1.00 0.00 O ATOM 518 CB CYS A 40 0.697 6.133 -6.585 1.00 0.00 C ATOM 519 SG CYS A 40 2.513 6.030 -6.784 1.00 0.00 S ATOM 0 H CYS A 40 -0.073 7.630 -4.183 1.00 0.00 H new ATOM 0 HA CYS A 40 0.849 8.207 -6.929 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.370 5.457 -5.795 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.203 5.813 -7.503 1.00 0.00 H new ATOM 0 HG CYS A 40 2.865 6.643 -7.875 1.00 0.00 H new ATOM 525 N ASN A 41 -1.747 8.719 -5.661 1.00 0.00 N ATOM 526 CA ASN A 41 -3.161 9.041 -5.742 1.00 0.00 C ATOM 527 C ASN A 41 -3.984 7.786 -5.445 1.00 0.00 C ATOM 528 O ASN A 41 -5.030 7.566 -6.055 1.00 0.00 O ATOM 529 CB ASN A 41 -3.535 9.531 -7.143 1.00 0.00 C ATOM 530 CG ASN A 41 -4.323 10.841 -7.074 1.00 0.00 C ATOM 531 OD1 ASN A 41 -3.988 11.759 -6.343 1.00 0.00 O ATOM 532 ND2 ASN A 41 -5.385 10.876 -7.874 1.00 0.00 N ATOM 0 H ASN A 41 -1.227 9.252 -4.964 1.00 0.00 H new ATOM 0 HA ASN A 41 -3.369 9.828 -5.017 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -2.631 9.677 -7.734 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -4.129 8.771 -7.651 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -5.976 11.707 -7.901 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -5.608 10.072 -8.460 1.00 0.00 H new ATOM 539 N ASN A 42 -3.482 6.996 -4.508 1.00 0.00 N ATOM 540 CA ASN A 42 -4.157 5.769 -4.123 1.00 0.00 C ATOM 541 C ASN A 42 -4.224 4.828 -5.328 1.00 0.00 C ATOM 542 O ASN A 42 -5.288 4.301 -5.649 1.00 0.00 O ATOM 543 CB ASN A 42 -5.589 6.049 -3.662 1.00 0.00 C ATOM 544 CG ASN A 42 -5.700 7.439 -3.031 1.00 0.00 C ATOM 545 OD1 ASN A 42 -5.797 8.450 -3.708 1.00 0.00 O ATOM 546 ND2 ASN A 42 -5.679 7.433 -1.702 1.00 0.00 N ATOM 0 H ASN A 42 -2.615 7.182 -4.004 1.00 0.00 H new ATOM 0 HA ASN A 42 -3.596 5.319 -3.304 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -6.269 5.976 -4.511 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -5.897 5.292 -2.940 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -5.746 8.311 -1.187 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -5.596 6.551 -1.197 1.00 0.00 H new ATOM 553 N ASN A 43 -3.075 4.647 -5.961 1.00 0.00 N ATOM 554 CA ASN A 43 -2.989 3.780 -7.124 1.00 0.00 C ATOM 555 C ASN A 43 -2.017 2.635 -6.830 1.00 0.00 C ATOM 556 O ASN A 43 -0.805 2.839 -6.795 1.00 0.00 O ATOM 557 CB ASN A 43 -2.467 4.543 -8.343 1.00 0.00 C ATOM 558 CG ASN A 43 -2.441 3.645 -9.582 1.00 0.00 C ATOM 559 OD1 ASN A 43 -2.093 2.477 -9.526 1.00 0.00 O ATOM 560 ND2 ASN A 43 -2.827 4.253 -10.699 1.00 0.00 N ATOM 0 H ASN A 43 -2.195 5.086 -5.691 1.00 0.00 H new ATOM 0 HA ASN A 43 -3.989 3.402 -7.337 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -3.099 5.411 -8.532 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -1.464 4.918 -8.140 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -2.844 3.739 -11.580 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -3.106 5.234 -10.676 1.00 0.00 H new ATOM 567 N LEU A 44 -2.586 1.456 -6.627 1.00 0.00 N ATOM 568 CA LEU A 44 -1.785 0.279 -6.338 1.00 0.00 C ATOM 569 C LEU A 44 -0.802 0.042 -7.485 1.00 0.00 C ATOM 570 O LEU A 44 0.407 -0.030 -7.267 1.00 0.00 O ATOM 571 CB LEU A 44 -2.686 -0.922 -6.042 1.00 0.00 C ATOM 572 CG LEU A 44 -1.980 -2.274 -5.911 1.00 0.00 C ATOM 573 CD1 LEU A 44 -1.371 -2.442 -4.518 1.00 0.00 C ATOM 574 CD2 LEU A 44 -2.926 -3.423 -6.266 1.00 0.00 C ATOM 0 H LEU A 44 -3.592 1.291 -6.657 1.00 0.00 H new ATOM 0 HA LEU A 44 -1.192 0.434 -5.437 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -3.227 -0.726 -5.116 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -3.429 -0.998 -6.836 1.00 0.00 H new ATOM 0 HG LEU A 44 -1.158 -2.301 -6.626 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -0.876 -3.411 -4.452 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -0.644 -1.650 -4.341 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -2.159 -2.385 -3.767 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -2.400 -4.372 -6.165 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -3.783 -3.410 -5.593 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -3.270 -3.307 -7.294 1.00 0.00 H new ATOM 586 N GLU A 45 -1.356 -0.073 -8.683 1.00 0.00 N ATOM 587 CA GLU A 45 -0.543 -0.301 -9.866 1.00 0.00 C ATOM 588 C GLU A 45 0.697 0.596 -9.837 1.00 0.00 C ATOM 589 O GLU A 45 1.824 0.105 -9.891 1.00 0.00 O ATOM 590 CB GLU A 45 -1.355 -0.073 -11.142 1.00 0.00 C ATOM 591 CG GLU A 45 -2.102 -1.344 -11.550 1.00 0.00 C ATOM 592 CD GLU A 45 -1.672 -1.810 -12.943 1.00 0.00 C ATOM 593 OE1 GLU A 45 -1.802 -0.993 -13.880 1.00 0.00 O ATOM 594 OE2 GLU A 45 -1.224 -2.973 -13.039 1.00 0.00 O ATOM 0 H GLU A 45 -2.359 -0.013 -8.860 1.00 0.00 H new ATOM 0 HA GLU A 45 -0.216 -1.341 -9.864 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -2.067 0.737 -10.984 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -0.692 0.238 -11.949 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -1.909 -2.133 -10.823 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -3.176 -1.158 -11.540 1.00 0.00 H new ATOM 601 N MET A 46 0.447 1.894 -9.754 1.00 0.00 N ATOM 602 CA MET A 46 1.529 2.864 -9.718 1.00 0.00 C ATOM 603 C MET A 46 2.434 2.630 -8.507 1.00 0.00 C ATOM 604 O MET A 46 3.647 2.485 -8.653 1.00 0.00 O ATOM 605 CB MET A 46 0.946 4.277 -9.656 1.00 0.00 C ATOM 606 CG MET A 46 1.175 5.023 -10.972 1.00 0.00 C ATOM 607 SD MET A 46 1.159 6.785 -10.686 1.00 0.00 S ATOM 608 CE MET A 46 -0.524 6.993 -10.129 1.00 0.00 C ATOM 0 H MET A 46 -0.489 2.297 -9.711 1.00 0.00 H new ATOM 0 HA MET A 46 2.127 2.748 -10.622 1.00 0.00 H new ATOM 0 HB2 MET A 46 -0.122 4.225 -9.445 1.00 0.00 H new ATOM 0 HB3 MET A 46 1.406 4.829 -8.836 1.00 0.00 H new ATOM 0 HG2 MET A 46 2.129 4.726 -11.407 1.00 0.00 H new ATOM 0 HG3 MET A 46 0.400 4.756 -11.691 1.00 0.00 H new ATOM 0 HE1 MET A 46 -1.032 7.714 -10.769 1.00 0.00 H new ATOM 0 HE2 MET A 46 -1.044 6.036 -10.177 1.00 0.00 H new ATOM 0 HE3 MET A 46 -0.525 7.356 -9.101 1.00 0.00 H new ATOM 618 N ALA A 47 1.810 2.602 -7.339 1.00 0.00 N ATOM 619 CA ALA A 47 2.544 2.389 -6.103 1.00 0.00 C ATOM 620 C ALA A 47 3.511 1.217 -6.285 1.00 0.00 C ATOM 621 O ALA A 47 4.711 1.355 -6.051 1.00 0.00 O ATOM 622 CB ALA A 47 1.558 2.158 -4.956 1.00 0.00 C ATOM 0 H ALA A 47 0.804 2.723 -7.222 1.00 0.00 H new ATOM 0 HA ALA A 47 3.136 3.269 -5.852 1.00 0.00 H new ATOM 0 HB1 ALA A 47 2.109 1.998 -4.029 1.00 0.00 H new ATOM 0 HB2 ALA A 47 0.913 3.030 -4.849 1.00 0.00 H new ATOM 0 HB3 ALA A 47 0.948 1.281 -5.171 1.00 0.00 H new ATOM 628 N VAL A 48 2.953 0.089 -6.700 1.00 0.00 N ATOM 629 CA VAL A 48 3.751 -1.106 -6.916 1.00 0.00 C ATOM 630 C VAL A 48 4.916 -0.774 -7.849 1.00 0.00 C ATOM 631 O VAL A 48 6.077 -0.975 -7.495 1.00 0.00 O ATOM 632 CB VAL A 48 2.866 -2.237 -7.443 1.00 0.00 C ATOM 633 CG1 VAL A 48 3.702 -3.471 -7.790 1.00 0.00 C ATOM 634 CG2 VAL A 48 1.765 -2.586 -6.440 1.00 0.00 C ATOM 0 H VAL A 48 1.958 -0.023 -6.892 1.00 0.00 H new ATOM 0 HA VAL A 48 4.178 -1.456 -5.976 1.00 0.00 H new ATOM 0 HB VAL A 48 2.387 -1.888 -8.358 1.00 0.00 H new ATOM 0 HG11 VAL A 48 3.049 -4.260 -8.162 1.00 0.00 H new ATOM 0 HG12 VAL A 48 4.432 -3.212 -8.557 1.00 0.00 H new ATOM 0 HG13 VAL A 48 4.222 -3.821 -6.898 1.00 0.00 H new ATOM 0 HG21 VAL A 48 1.151 -3.393 -6.840 1.00 0.00 H new ATOM 0 HG22 VAL A 48 2.216 -2.905 -5.501 1.00 0.00 H new ATOM 0 HG23 VAL A 48 1.142 -1.709 -6.264 1.00 0.00 H new ATOM 644 N THR A 49 4.567 -0.270 -9.024 1.00 0.00 N ATOM 645 CA THR A 49 5.570 0.091 -10.011 1.00 0.00 C ATOM 646 C THR A 49 6.585 1.064 -9.408 1.00 0.00 C ATOM 647 O THR A 49 7.775 0.996 -9.715 1.00 0.00 O ATOM 648 CB THR A 49 4.847 0.651 -11.237 1.00 0.00 C ATOM 649 OG1 THR A 49 4.190 -0.481 -11.800 1.00 0.00 O ATOM 650 CG2 THR A 49 5.814 1.103 -12.333 1.00 0.00 C ATOM 0 H THR A 49 3.604 -0.103 -9.314 1.00 0.00 H new ATOM 0 HA THR A 49 6.147 -0.779 -10.325 1.00 0.00 H new ATOM 0 HB THR A 49 4.222 1.492 -10.936 1.00 0.00 H new ATOM 0 HG1 THR A 49 3.316 -0.597 -11.373 1.00 0.00 H new ATOM 0 HG21 THR A 49 5.248 1.492 -13.180 1.00 0.00 H new ATOM 0 HG22 THR A 49 6.466 1.884 -11.943 1.00 0.00 H new ATOM 0 HG23 THR A 49 6.417 0.255 -12.658 1.00 0.00 H new ATOM 658 N MET A 50 6.079 1.948 -8.561 1.00 0.00 N ATOM 659 CA MET A 50 6.926 2.934 -7.912 1.00 0.00 C ATOM 660 C MET A 50 7.834 2.276 -6.870 1.00 0.00 C ATOM 661 O MET A 50 9.053 2.430 -6.919 1.00 0.00 O ATOM 662 CB MET A 50 6.053 3.991 -7.233 1.00 0.00 C ATOM 663 CG MET A 50 5.230 4.766 -8.263 1.00 0.00 C ATOM 664 SD MET A 50 5.524 6.518 -8.087 1.00 0.00 S ATOM 665 CE MET A 50 5.402 6.675 -6.313 1.00 0.00 C ATOM 0 H MET A 50 5.092 2.002 -8.309 1.00 0.00 H new ATOM 0 HA MET A 50 7.553 3.402 -8.671 1.00 0.00 H new ATOM 0 HB2 MET A 50 5.387 3.512 -6.516 1.00 0.00 H new ATOM 0 HB3 MET A 50 6.682 4.681 -6.671 1.00 0.00 H new ATOM 0 HG2 MET A 50 5.496 4.444 -9.270 1.00 0.00 H new ATOM 0 HG3 MET A 50 4.170 4.552 -8.129 1.00 0.00 H new ATOM 0 HE1 MET A 50 4.737 7.502 -6.066 1.00 0.00 H new ATOM 0 HE2 MET A 50 5.004 5.751 -5.893 1.00 0.00 H new ATOM 0 HE3 MET A 50 6.391 6.867 -5.896 1.00 0.00 H new ATOM 675 N PHE A 51 7.204 1.556 -5.954 1.00 0.00 N ATOM 676 CA PHE A 51 7.940 0.874 -4.902 1.00 0.00 C ATOM 677 C PHE A 51 8.877 -0.185 -5.487 1.00 0.00 C ATOM 678 O PHE A 51 10.053 -0.244 -5.131 1.00 0.00 O ATOM 679 CB PHE A 51 6.907 0.186 -4.007 1.00 0.00 C ATOM 680 CG PHE A 51 7.516 -0.739 -2.952 1.00 0.00 C ATOM 681 CD1 PHE A 51 8.098 -0.213 -1.841 1.00 0.00 C ATOM 682 CD2 PHE A 51 7.476 -2.087 -3.125 1.00 0.00 C ATOM 683 CE1 PHE A 51 8.663 -1.071 -0.861 1.00 0.00 C ATOM 684 CE2 PHE A 51 8.041 -2.946 -2.145 1.00 0.00 C ATOM 685 CZ PHE A 51 8.623 -2.420 -1.034 1.00 0.00 C ATOM 0 H PHE A 51 6.192 1.430 -5.918 1.00 0.00 H new ATOM 0 HA PHE A 51 8.546 1.590 -4.347 1.00 0.00 H new ATOM 0 HB2 PHE A 51 6.310 0.948 -3.506 1.00 0.00 H new ATOM 0 HB3 PHE A 51 6.226 -0.392 -4.633 1.00 0.00 H new ATOM 0 HD1 PHE A 51 8.130 0.858 -1.704 1.00 0.00 H new ATOM 0 HD2 PHE A 51 7.015 -2.505 -4.008 1.00 0.00 H new ATOM 0 HE1 PHE A 51 9.124 -0.653 0.022 1.00 0.00 H new ATOM 0 HE2 PHE A 51 8.008 -4.017 -2.282 1.00 0.00 H new ATOM 0 HZ PHE A 51 9.053 -3.073 -0.289 1.00 0.00 H new ATOM 695 N LEU A 52 8.320 -0.996 -6.375 1.00 0.00 N ATOM 696 CA LEU A 52 9.090 -2.050 -7.012 1.00 0.00 C ATOM 697 C LEU A 52 10.309 -1.437 -7.705 1.00 0.00 C ATOM 698 O LEU A 52 11.424 -1.940 -7.568 1.00 0.00 O ATOM 699 CB LEU A 52 8.202 -2.874 -7.947 1.00 0.00 C ATOM 700 CG LEU A 52 7.281 -3.892 -7.271 1.00 0.00 C ATOM 701 CD1 LEU A 52 6.518 -4.715 -8.311 1.00 0.00 C ATOM 702 CD2 LEU A 52 8.063 -4.779 -6.301 1.00 0.00 C ATOM 0 H LEU A 52 7.344 -0.944 -6.668 1.00 0.00 H new ATOM 0 HA LEU A 52 9.464 -2.751 -6.266 1.00 0.00 H new ATOM 0 HB2 LEU A 52 7.587 -2.188 -8.530 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.843 -3.405 -8.651 1.00 0.00 H new ATOM 0 HG LEU A 52 6.541 -3.347 -6.684 1.00 0.00 H new ATOM 0 HD11 LEU A 52 5.871 -5.431 -7.805 1.00 0.00 H new ATOM 0 HD12 LEU A 52 5.912 -4.051 -8.927 1.00 0.00 H new ATOM 0 HD13 LEU A 52 7.227 -5.250 -8.943 1.00 0.00 H new ATOM 0 HD21 LEU A 52 7.385 -5.493 -5.834 1.00 0.00 H new ATOM 0 HD22 LEU A 52 8.839 -5.317 -6.845 1.00 0.00 H new ATOM 0 HD23 LEU A 52 8.523 -4.159 -5.531 1.00 0.00 H new