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= -1.37 K(o=-2,f=-13!) USER MOD Set 1.2: A 46 MET CE :methyl -163:sc= -0.624 (180deg=-0.0381) USER MOD Set 2.1: A 41 ASN : amide:sc= -0.0205 K(o=-1,f=-1.5) USER MOD Set 2.2: A 42 ASN : amide:sc= -1.02 K(o=-1,f=-3!) USER MOD Set 3.1: A 40 CYS SG : rot 91:sc= -2.89 USER MOD Set 3.2: A 50 MET CE :methyl -122:sc= -2.39! (180deg=-2.59!) USER MOD Single : A 20 GLN : amide:sc= -0.118 X(o=-0.12,f=-0.0012) USER MOD Single : A 21 GLN : amide:sc=-0.000142 X(o=-0.00014,f=-0.064) USER MOD Single : A 23 THR OG1 : rot 10:sc= -0.293 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot -88:sc= 0.754 USER MOD Single : A 29 SER OG : rot 180:sc= -0.136 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= -0.101 X(o=-0.1,f=0) USER MOD Single : A 36 MET CE :methyl 168:sc= -1.56 (180deg=-2.57) USER MOD Single : A 49 THR OG1 : rot 87:sc= 0.245 USER MOD ----------------------------------------------------------------- ATOM 184 N LEU A 18 -6.727 -1.550 -1.038 1.00 0.00 N ATOM 185 CA LEU A 18 -5.578 -1.455 -1.922 1.00 0.00 C ATOM 186 C LEU A 18 -4.305 -1.765 -1.132 1.00 0.00 C ATOM 187 O LEU A 18 -3.517 -2.623 -1.528 1.00 0.00 O ATOM 188 CB LEU A 18 -5.551 -0.095 -2.622 1.00 0.00 C ATOM 189 CG LEU A 18 -6.550 0.090 -3.766 1.00 0.00 C ATOM 190 CD1 LEU A 18 -6.689 1.567 -4.139 1.00 0.00 C ATOM 191 CD2 LEU A 18 -6.169 -0.772 -4.972 1.00 0.00 C ATOM 0 HA LEU A 18 -5.648 -2.196 -2.718 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -5.735 0.679 -1.877 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.547 0.071 -3.012 1.00 0.00 H new ATOM 0 HG LEU A 18 -7.528 -0.249 -3.424 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -7.405 1.671 -4.954 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -7.041 2.129 -3.274 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.721 1.955 -4.455 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -6.895 -0.622 -5.771 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.178 -0.487 -5.324 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -6.162 -1.822 -4.681 1.00 0.00 H new ATOM 203 N ILE A 19 -4.142 -1.049 -0.029 1.00 0.00 N ATOM 204 CA ILE A 19 -2.978 -1.237 0.821 1.00 0.00 C ATOM 205 C ILE A 19 -2.666 -2.731 0.928 1.00 0.00 C ATOM 206 O ILE A 19 -1.535 -3.151 0.688 1.00 0.00 O ATOM 207 CB ILE A 19 -3.187 -0.554 2.174 1.00 0.00 C ATOM 208 CG1 ILE A 19 -2.995 0.960 2.059 1.00 0.00 C ATOM 209 CG2 ILE A 19 -2.280 -1.167 3.243 1.00 0.00 C ATOM 210 CD1 ILE A 19 -3.694 1.690 3.207 1.00 0.00 C ATOM 0 H ILE A 19 -4.797 -0.337 0.296 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.103 -0.759 0.380 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.217 -0.725 2.488 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.931 1.197 2.067 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -3.392 1.309 1.106 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -2.448 -0.664 4.195 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -2.507 -2.228 3.348 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -1.238 -1.047 2.948 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.542 2.764 3.101 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -4.761 1.470 3.182 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -3.278 1.356 4.157 1.00 0.00 H new ATOM 222 N GLN A 20 -3.689 -3.492 1.288 1.00 0.00 N ATOM 223 CA GLN A 20 -3.538 -4.930 1.430 1.00 0.00 C ATOM 224 C GLN A 20 -2.911 -5.525 0.167 1.00 0.00 C ATOM 225 O GLN A 20 -1.912 -6.240 0.243 1.00 0.00 O ATOM 226 CB GLN A 20 -4.880 -5.595 1.740 1.00 0.00 C ATOM 227 CG GLN A 20 -5.175 -5.559 3.241 1.00 0.00 C ATOM 228 CD GLN A 20 -4.485 -6.718 3.964 1.00 0.00 C ATOM 229 OE1 GLN A 20 -4.984 -7.830 4.025 1.00 0.00 O ATOM 230 NE2 GLN A 20 -3.314 -6.397 4.505 1.00 0.00 N ATOM 0 H GLN A 20 -4.626 -3.140 1.486 1.00 0.00 H new ATOM 0 HA GLN A 20 -2.871 -5.124 2.270 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -5.676 -5.086 1.197 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -4.867 -6.628 1.393 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -4.836 -4.611 3.659 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -6.251 -5.613 3.405 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -2.955 -5.447 4.416 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -2.775 -7.101 5.009 1.00 0.00 H new ATOM 239 N GLN A 21 -3.523 -5.209 -0.965 1.00 0.00 N ATOM 240 CA GLN A 21 -3.037 -5.703 -2.242 1.00 0.00 C ATOM 241 C GLN A 21 -1.546 -5.396 -2.397 1.00 0.00 C ATOM 242 O GLN A 21 -0.787 -6.227 -2.893 1.00 0.00 O ATOM 243 CB GLN A 21 -3.843 -5.111 -3.401 1.00 0.00 C ATOM 244 CG GLN A 21 -5.345 -5.283 -3.168 1.00 0.00 C ATOM 245 CD GLN A 21 -5.954 -6.236 -4.198 1.00 0.00 C ATOM 246 OE1 GLN A 21 -5.467 -7.330 -4.434 1.00 0.00 O ATOM 247 NE2 GLN A 21 -7.043 -5.762 -4.797 1.00 0.00 N ATOM 0 H GLN A 21 -4.351 -4.617 -1.024 1.00 0.00 H new ATOM 0 HA GLN A 21 -3.169 -6.785 -2.266 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -3.607 -4.052 -3.509 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -3.558 -5.598 -4.333 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -5.519 -5.668 -2.163 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -5.839 -4.313 -3.228 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -7.398 -4.838 -4.552 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -7.523 -6.323 -5.501 1.00 0.00 H new ATOM 256 N PHE A 22 -1.172 -4.201 -1.965 1.00 0.00 N ATOM 257 CA PHE A 22 0.214 -3.775 -2.050 1.00 0.00 C ATOM 258 C PHE A 22 1.086 -4.543 -1.054 1.00 0.00 C ATOM 259 O PHE A 22 2.103 -5.122 -1.432 1.00 0.00 O ATOM 260 CB PHE A 22 0.247 -2.287 -1.696 1.00 0.00 C ATOM 261 CG PHE A 22 1.631 -1.647 -1.824 1.00 0.00 C ATOM 262 CD1 PHE A 22 2.489 -1.665 -0.769 1.00 0.00 C ATOM 263 CD2 PHE A 22 2.004 -1.061 -2.993 1.00 0.00 C ATOM 264 CE1 PHE A 22 3.773 -1.071 -0.888 1.00 0.00 C ATOM 265 CE2 PHE A 22 3.288 -0.467 -3.112 1.00 0.00 C ATOM 266 CZ PHE A 22 4.146 -0.485 -2.057 1.00 0.00 C ATOM 0 H PHE A 22 -1.805 -3.514 -1.555 1.00 0.00 H new ATOM 0 HA PHE A 22 0.600 -3.964 -3.052 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.449 -1.755 -2.344 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.108 -2.159 -0.673 1.00 0.00 H new ATOM 0 HD1 PHE A 22 2.194 -2.131 0.159 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.323 -1.047 -3.831 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.454 -1.085 -0.050 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.583 -0.001 -4.040 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.123 -0.034 -2.148 1.00 0.00 H new ATOM 276 N THR A 23 0.655 -4.522 0.199 1.00 0.00 N ATOM 277 CA THR A 23 1.384 -5.209 1.252 1.00 0.00 C ATOM 278 C THR A 23 1.489 -6.704 0.940 1.00 0.00 C ATOM 279 O THR A 23 2.363 -7.391 1.466 1.00 0.00 O ATOM 280 CB THR A 23 0.686 -4.913 2.580 1.00 0.00 C ATOM 281 OG1 THR A 23 -0.665 -5.307 2.358 1.00 0.00 O ATOM 282 CG2 THR A 23 0.594 -3.414 2.872 1.00 0.00 C ATOM 0 H THR A 23 -0.189 -4.040 0.509 1.00 0.00 H new ATOM 0 HA THR A 23 2.411 -4.851 1.321 1.00 0.00 H new ATOM 0 HB THR A 23 1.222 -5.408 3.390 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.728 -5.796 1.511 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.090 -3.259 3.826 1.00 0.00 H new ATOM 0 HG22 THR A 23 1.597 -2.990 2.919 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.029 -2.923 2.080 1.00 0.00 H new ATOM 290 N THR A 24 0.586 -7.162 0.086 1.00 0.00 N ATOM 291 CA THR A 24 0.566 -8.562 -0.302 1.00 0.00 C ATOM 292 C THR A 24 1.395 -8.776 -1.570 1.00 0.00 C ATOM 293 O THR A 24 2.171 -9.728 -1.655 1.00 0.00 O ATOM 294 CB THR A 24 -0.895 -8.990 -0.453 1.00 0.00 C ATOM 295 OG1 THR A 24 -1.328 -9.224 0.885 1.00 0.00 O ATOM 296 CG2 THR A 24 -1.039 -10.353 -1.134 1.00 0.00 C ATOM 0 H THR A 24 -0.137 -6.589 -0.348 1.00 0.00 H new ATOM 0 HA THR A 24 1.027 -9.190 0.460 1.00 0.00 H new ATOM 0 HB THR A 24 -1.436 -8.238 -1.028 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.267 -9.504 0.881 1.00 0.00 H new ATOM 0 HG21 THR A 24 -2.095 -10.609 -1.216 1.00 0.00 H new ATOM 0 HG22 THR A 24 -0.597 -10.311 -2.130 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.527 -11.111 -0.542 1.00 0.00 H new ATOM 304 N ILE A 25 1.204 -7.876 -2.523 1.00 0.00 N ATOM 305 CA ILE A 25 1.925 -7.954 -3.782 1.00 0.00 C ATOM 306 C ILE A 25 3.405 -7.653 -3.537 1.00 0.00 C ATOM 307 O ILE A 25 4.265 -8.491 -3.803 1.00 0.00 O ATOM 308 CB ILE A 25 1.277 -7.045 -4.828 1.00 0.00 C ATOM 309 CG1 ILE A 25 -0.114 -7.552 -5.209 1.00 0.00 C ATOM 310 CG2 ILE A 25 2.184 -6.882 -6.050 1.00 0.00 C ATOM 311 CD1 ILE A 25 -1.015 -6.400 -5.659 1.00 0.00 C ATOM 0 H ILE A 25 0.560 -7.089 -2.449 1.00 0.00 H new ATOM 0 HA ILE A 25 1.868 -8.963 -4.191 1.00 0.00 H new ATOM 0 HB ILE A 25 1.149 -6.056 -4.389 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -0.030 -8.287 -6.010 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -0.566 -8.060 -4.357 1.00 0.00 H new ATOM 0 HG21 ILE A 25 1.700 -6.231 -6.778 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.132 -6.441 -5.743 1.00 0.00 H new ATOM 0 HG23 ILE A 25 2.367 -7.858 -6.500 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -1.998 -6.789 -5.924 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -1.117 -5.679 -4.848 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -0.573 -5.910 -6.526 1.00 0.00 H new ATOM 323 N THR A 26 3.656 -6.454 -3.032 1.00 0.00 N ATOM 324 CA THR A 26 5.017 -6.032 -2.748 1.00 0.00 C ATOM 325 C THR A 26 5.572 -6.795 -1.544 1.00 0.00 C ATOM 326 O THR A 26 6.622 -7.429 -1.635 1.00 0.00 O ATOM 327 CB THR A 26 5.011 -4.514 -2.556 1.00 0.00 C ATOM 328 OG1 THR A 26 4.445 -4.330 -1.262 1.00 0.00 O ATOM 329 CG2 THR A 26 4.031 -3.809 -3.496 1.00 0.00 C ATOM 0 H THR A 26 2.940 -5.762 -2.812 1.00 0.00 H new ATOM 0 HA THR A 26 5.685 -6.266 -3.577 1.00 0.00 H new ATOM 0 HB THR A 26 6.015 -4.123 -2.720 1.00 0.00 H new ATOM 0 HG1 THR A 26 3.470 -4.268 -1.337 1.00 0.00 H new ATOM 0 HG21 THR A 26 4.066 -2.734 -3.319 1.00 0.00 H new ATOM 0 HG22 THR A 26 4.307 -4.015 -4.530 1.00 0.00 H new ATOM 0 HG23 THR A 26 3.021 -4.175 -3.310 1.00 0.00 H new ATOM 337 N GLY A 27 4.842 -6.708 -0.441 1.00 0.00 N ATOM 338 CA GLY A 27 5.247 -7.382 0.780 1.00 0.00 C ATOM 339 C GLY A 27 5.617 -6.370 1.867 1.00 0.00 C ATOM 340 O GLY A 27 6.200 -6.735 2.887 1.00 0.00 O ATOM 0 H GLY A 27 3.972 -6.180 -0.368 1.00 0.00 H new ATOM 0 HA2 GLY A 27 4.437 -8.021 1.133 1.00 0.00 H new ATOM 0 HA3 GLY A 27 6.099 -8.031 0.576 1.00 0.00 H new ATOM 344 N ALA A 28 5.263 -5.119 1.612 1.00 0.00 N ATOM 345 CA ALA A 28 5.550 -4.053 2.557 1.00 0.00 C ATOM 346 C ALA A 28 4.475 -4.038 3.645 1.00 0.00 C ATOM 347 O ALA A 28 3.572 -4.873 3.642 1.00 0.00 O ATOM 348 CB ALA A 28 5.642 -2.721 1.810 1.00 0.00 C ATOM 0 H ALA A 28 4.780 -4.820 0.765 1.00 0.00 H new ATOM 0 HA ALA A 28 6.510 -4.221 3.045 1.00 0.00 H new ATOM 0 HB1 ALA A 28 5.857 -1.921 2.518 1.00 0.00 H new ATOM 0 HB2 ALA A 28 6.439 -2.774 1.069 1.00 0.00 H new ATOM 0 HB3 ALA A 28 4.695 -2.518 1.310 1.00 0.00 H new ATOM 354 N SER A 29 4.608 -3.080 4.550 1.00 0.00 N ATOM 355 CA SER A 29 3.659 -2.946 5.643 1.00 0.00 C ATOM 356 C SER A 29 2.508 -2.028 5.226 1.00 0.00 C ATOM 357 O SER A 29 2.606 -1.317 4.227 1.00 0.00 O ATOM 358 CB SER A 29 4.340 -2.404 6.901 1.00 0.00 C ATOM 359 OG SER A 29 4.397 -0.980 6.907 1.00 0.00 O ATOM 0 H SER A 29 5.358 -2.389 4.549 1.00 0.00 H new ATOM 0 HA SER A 29 3.262 -3.935 5.875 1.00 0.00 H new ATOM 0 HB2 SER A 29 3.800 -2.749 7.783 1.00 0.00 H new ATOM 0 HB3 SER A 29 5.350 -2.807 6.968 1.00 0.00 H new ATOM 0 HG SER A 29 4.837 -0.674 7.727 1.00 0.00 H new ATOM 365 N GLU A 30 1.443 -2.073 6.013 1.00 0.00 N ATOM 366 CA GLU A 30 0.274 -1.254 5.738 1.00 0.00 C ATOM 367 C GLU A 30 0.687 0.201 5.510 1.00 0.00 C ATOM 368 O GLU A 30 0.577 0.715 4.398 1.00 0.00 O ATOM 369 CB GLU A 30 -0.750 -1.363 6.869 1.00 0.00 C ATOM 370 CG GLU A 30 -2.083 -1.908 6.352 1.00 0.00 C ATOM 371 CD GLU A 30 -2.951 -2.418 7.504 1.00 0.00 C ATOM 372 OE1 GLU A 30 -2.604 -3.491 8.044 1.00 0.00 O ATOM 373 OE2 GLU A 30 -3.942 -1.724 7.819 1.00 0.00 O ATOM 0 H GLU A 30 1.365 -2.664 6.841 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.199 -1.624 4.828 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -0.365 -2.017 7.651 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -0.904 -0.383 7.320 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.614 -1.125 5.811 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -1.899 -2.717 5.645 1.00 0.00 H new ATOM 380 N SER A 31 1.155 0.825 6.582 1.00 0.00 N ATOM 381 CA SER A 31 1.585 2.211 6.513 1.00 0.00 C ATOM 382 C SER A 31 2.320 2.466 5.196 1.00 0.00 C ATOM 383 O SER A 31 2.051 3.452 4.511 1.00 0.00 O ATOM 384 CB SER A 31 2.482 2.569 7.700 1.00 0.00 C ATOM 385 OG SER A 31 1.772 2.535 8.935 1.00 0.00 O ATOM 0 H SER A 31 1.246 0.396 7.503 1.00 0.00 H new ATOM 0 HA SER A 31 0.700 2.846 6.556 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.320 1.873 7.744 1.00 0.00 H new ATOM 0 HB3 SER A 31 2.902 3.564 7.550 1.00 0.00 H new ATOM 0 HG SER A 31 2.379 2.768 9.668 1.00 0.00 H new ATOM 391 N VAL A 32 3.235 1.560 4.881 1.00 0.00 N ATOM 392 CA VAL A 32 4.011 1.675 3.658 1.00 0.00 C ATOM 393 C VAL A 32 3.064 1.669 2.456 1.00 0.00 C ATOM 394 O VAL A 32 3.059 2.608 1.661 1.00 0.00 O ATOM 395 CB VAL A 32 5.060 0.563 3.598 1.00 0.00 C ATOM 396 CG1 VAL A 32 5.707 0.493 2.213 1.00 0.00 C ATOM 397 CG2 VAL A 32 6.117 0.747 4.688 1.00 0.00 C ATOM 0 H VAL A 32 3.456 0.744 5.451 1.00 0.00 H new ATOM 0 HA VAL A 32 4.556 2.619 3.638 1.00 0.00 H new ATOM 0 HB VAL A 32 4.553 -0.385 3.779 1.00 0.00 H new ATOM 0 HG11 VAL A 32 6.449 -0.306 2.198 1.00 0.00 H new ATOM 0 HG12 VAL A 32 4.942 0.292 1.464 1.00 0.00 H new ATOM 0 HG13 VAL A 32 6.192 1.443 1.990 1.00 0.00 H new ATOM 0 HG21 VAL A 32 6.850 -0.057 4.623 1.00 0.00 H new ATOM 0 HG22 VAL A 32 6.617 1.706 4.552 1.00 0.00 H new ATOM 0 HG23 VAL A 32 5.638 0.723 5.667 1.00 0.00 H new ATOM 407 N GLY A 33 2.287 0.601 2.360 1.00 0.00 N ATOM 408 CA GLY A 33 1.338 0.461 1.269 1.00 0.00 C ATOM 409 C GLY A 33 0.440 1.694 1.161 1.00 0.00 C ATOM 410 O GLY A 33 -0.118 1.970 0.100 1.00 0.00 O ATOM 0 H GLY A 33 2.295 -0.176 3.020 1.00 0.00 H new ATOM 0 HA2 GLY A 33 1.875 0.315 0.332 1.00 0.00 H new ATOM 0 HA3 GLY A 33 0.725 -0.427 1.427 1.00 0.00 H new ATOM 414 N LYS A 34 0.327 2.404 2.274 1.00 0.00 N ATOM 415 CA LYS A 34 -0.494 3.602 2.318 1.00 0.00 C ATOM 416 C LYS A 34 0.326 4.795 1.823 1.00 0.00 C ATOM 417 O LYS A 34 -0.164 5.608 1.040 1.00 0.00 O ATOM 418 CB LYS A 34 -1.081 3.798 3.717 1.00 0.00 C ATOM 419 CG LYS A 34 -2.027 5.000 3.751 1.00 0.00 C ATOM 420 CD LYS A 34 -2.358 5.397 5.191 1.00 0.00 C ATOM 421 CE LYS A 34 -3.618 6.264 5.245 1.00 0.00 C ATOM 422 NZ LYS A 34 -3.721 6.947 6.554 1.00 0.00 N ATOM 0 H LYS A 34 0.791 2.172 3.153 1.00 0.00 H new ATOM 0 HA LYS A 34 -1.349 3.503 1.650 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -1.618 2.899 4.019 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -0.275 3.944 4.436 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -1.568 5.843 3.234 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -2.946 4.759 3.216 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -2.503 4.501 5.795 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -1.519 5.941 5.624 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -3.593 7.003 4.444 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -4.500 5.645 5.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -4.581 7.531 6.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -3.766 6.238 7.313 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -2.888 7.553 6.696 1.00 0.00 H new ATOM 436 N HIS A 35 1.560 4.864 2.301 1.00 0.00 N ATOM 437 CA HIS A 35 2.453 5.944 1.917 1.00 0.00 C ATOM 438 C HIS A 35 2.721 5.878 0.412 1.00 0.00 C ATOM 439 O HIS A 35 2.873 6.909 -0.241 1.00 0.00 O ATOM 440 CB HIS A 35 3.736 5.911 2.749 1.00 0.00 C ATOM 441 CG HIS A 35 4.772 6.922 2.321 1.00 0.00 C ATOM 442 ND1 HIS A 35 4.927 8.147 2.945 1.00 0.00 N ATOM 443 CD2 HIS A 35 5.704 6.876 1.326 1.00 0.00 C ATOM 444 CE1 HIS A 35 5.910 8.802 2.344 1.00 0.00 C ATOM 445 NE2 HIS A 35 6.390 8.012 1.340 1.00 0.00 N ATOM 0 H HIS A 35 1.963 4.189 2.951 1.00 0.00 H new ATOM 0 HA HIS A 35 1.979 6.903 2.125 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.483 6.086 3.795 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.170 4.913 2.689 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.858 6.054 0.642 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.268 9.787 2.603 1.00 0.00 H new ATOM 0 HE2 HIS A 35 7.151 8.255 0.705 1.00 0.00 H new ATOM 453 N MET A 36 2.770 4.655 -0.095 1.00 0.00 N ATOM 454 CA MET A 36 3.017 4.441 -1.511 1.00 0.00 C ATOM 455 C MET A 36 1.769 4.754 -2.338 1.00 0.00 C ATOM 456 O MET A 36 1.870 5.266 -3.452 1.00 0.00 O ATOM 457 CB MET A 36 3.432 2.986 -1.743 1.00 0.00 C ATOM 458 CG MET A 36 4.493 2.551 -0.730 1.00 0.00 C ATOM 459 SD MET A 36 6.103 2.537 -1.502 1.00 0.00 S ATOM 460 CE MET A 36 6.150 4.199 -2.151 1.00 0.00 C ATOM 0 H MET A 36 2.643 3.802 0.449 1.00 0.00 H new ATOM 0 HA MET A 36 3.817 5.111 -1.827 1.00 0.00 H new ATOM 0 HB2 MET A 36 2.559 2.338 -1.662 1.00 0.00 H new ATOM 0 HB3 MET A 36 3.821 2.872 -2.755 1.00 0.00 H new ATOM 0 HG2 MET A 36 4.495 3.231 0.122 1.00 0.00 H new ATOM 0 HG3 MET A 36 4.256 1.559 -0.346 1.00 0.00 H new ATOM 0 HE1 MET A 36 7.163 4.433 -2.478 1.00 0.00 H new ATOM 0 HE2 MET A 36 5.468 4.278 -2.998 1.00 0.00 H new ATOM 0 HE3 MET A 36 5.848 4.902 -1.374 1.00 0.00 H new ATOM 470 N LEU A 37 0.620 4.433 -1.762 1.00 0.00 N ATOM 471 CA LEU A 37 -0.647 4.673 -2.433 1.00 0.00 C ATOM 472 C LEU A 37 -0.976 6.166 -2.370 1.00 0.00 C ATOM 473 O LEU A 37 -1.549 6.719 -3.308 1.00 0.00 O ATOM 474 CB LEU A 37 -1.741 3.777 -1.849 1.00 0.00 C ATOM 475 CG LEU A 37 -1.771 2.336 -2.361 1.00 0.00 C ATOM 476 CD1 LEU A 37 -2.628 1.450 -1.455 1.00 0.00 C ATOM 477 CD2 LEU A 37 -2.233 2.281 -3.819 1.00 0.00 C ATOM 0 H LEU A 37 0.539 4.009 -0.838 1.00 0.00 H new ATOM 0 HA LEU A 37 -0.577 4.405 -3.487 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.625 3.754 -0.765 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -2.708 4.236 -2.056 1.00 0.00 H new ATOM 0 HG LEU A 37 -0.755 1.942 -2.330 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -2.632 0.431 -1.842 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -2.215 1.454 -0.446 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.648 1.833 -1.431 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -2.245 1.245 -4.158 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -3.236 2.701 -3.899 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -1.548 2.858 -4.440 1.00 0.00 H new ATOM 489 N GLU A 38 -0.600 6.776 -1.256 1.00 0.00 N ATOM 490 CA GLU A 38 -0.849 8.195 -1.059 1.00 0.00 C ATOM 491 C GLU A 38 0.052 9.024 -1.976 1.00 0.00 C ATOM 492 O GLU A 38 -0.187 10.213 -2.178 1.00 0.00 O ATOM 493 CB GLU A 38 -0.650 8.588 0.406 1.00 0.00 C ATOM 494 CG GLU A 38 -1.995 8.827 1.097 1.00 0.00 C ATOM 495 CD GLU A 38 -2.454 10.275 0.914 1.00 0.00 C ATOM 496 OE1 GLU A 38 -1.927 11.135 1.652 1.00 0.00 O ATOM 497 OE2 GLU A 38 -3.323 10.489 0.042 1.00 0.00 O ATOM 0 H GLU A 38 -0.125 6.314 -0.480 1.00 0.00 H new ATOM 0 HA GLU A 38 -1.887 8.401 -1.319 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -0.104 7.801 0.927 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -0.041 9.490 0.465 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -2.744 8.149 0.687 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -1.908 8.601 2.160 1.00 0.00 H new ATOM 504 N ALA A 39 1.070 8.363 -2.508 1.00 0.00 N ATOM 505 CA ALA A 39 2.009 9.024 -3.399 1.00 0.00 C ATOM 506 C ALA A 39 1.699 8.627 -4.843 1.00 0.00 C ATOM 507 O ALA A 39 2.476 8.921 -5.751 1.00 0.00 O ATOM 508 CB ALA A 39 3.439 8.667 -2.989 1.00 0.00 C ATOM 0 H ALA A 39 1.265 7.376 -2.339 1.00 0.00 H new ATOM 0 HA ALA A 39 1.911 10.107 -3.327 1.00 0.00 H new ATOM 0 HB1 ALA A 39 4.143 9.163 -3.657 1.00 0.00 H new ATOM 0 HB2 ALA A 39 3.617 8.996 -1.965 1.00 0.00 H new ATOM 0 HB3 ALA A 39 3.577 7.588 -3.052 1.00 0.00 H new ATOM 514 N CYS A 40 0.564 7.966 -5.012 1.00 0.00 N ATOM 515 CA CYS A 40 0.142 7.525 -6.331 1.00 0.00 C ATOM 516 C CYS A 40 -1.371 7.719 -6.441 1.00 0.00 C ATOM 517 O CYS A 40 -2.041 6.998 -7.179 1.00 0.00 O ATOM 518 CB CYS A 40 0.554 6.077 -6.602 1.00 0.00 C ATOM 519 SG CYS A 40 2.376 5.920 -6.533 1.00 0.00 S ATOM 0 H CYS A 40 -0.078 7.725 -4.257 1.00 0.00 H new ATOM 0 HA CYS A 40 0.640 8.123 -7.094 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.096 5.416 -5.866 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.191 5.764 -7.581 1.00 0.00 H new ATOM 0 HG CYS A 40 2.740 5.621 -5.321 1.00 0.00 H new ATOM 525 N ASN A 41 -1.866 8.697 -5.696 1.00 0.00 N ATOM 526 CA ASN A 41 -3.288 8.995 -5.701 1.00 0.00 C ATOM 527 C ASN A 41 -4.078 7.696 -5.526 1.00 0.00 C ATOM 528 O ASN A 41 -4.968 7.394 -6.320 1.00 0.00 O ATOM 529 CB ASN A 41 -3.713 9.631 -7.026 1.00 0.00 C ATOM 530 CG ASN A 41 -4.927 10.543 -6.832 1.00 0.00 C ATOM 531 OD1 ASN A 41 -5.634 10.476 -5.840 1.00 0.00 O ATOM 532 ND2 ASN A 41 -5.128 11.396 -7.832 1.00 0.00 N ATOM 0 H ASN A 41 -1.307 9.293 -5.085 1.00 0.00 H new ATOM 0 HA ASN A 41 -3.489 9.690 -4.886 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -2.884 10.206 -7.440 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -3.952 8.850 -7.748 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -5.913 12.047 -7.797 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -4.498 11.400 -8.634 1.00 0.00 H new ATOM 539 N ASN A 42 -3.723 6.961 -4.482 1.00 0.00 N ATOM 540 CA ASN A 42 -4.387 5.702 -4.193 1.00 0.00 C ATOM 541 C ASN A 42 -4.407 4.839 -5.456 1.00 0.00 C ATOM 542 O ASN A 42 -5.475 4.465 -5.940 1.00 0.00 O ATOM 543 CB ASN A 42 -5.834 5.930 -3.753 1.00 0.00 C ATOM 544 CG ASN A 42 -5.991 7.289 -3.066 1.00 0.00 C ATOM 545 OD1 ASN A 42 -6.088 8.326 -3.700 1.00 0.00 O ATOM 546 ND2 ASN A 42 -6.009 7.224 -1.738 1.00 0.00 N ATOM 0 H ASN A 42 -2.984 7.214 -3.826 1.00 0.00 H new ATOM 0 HA ASN A 42 -3.840 5.209 -3.389 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -6.494 5.878 -4.619 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -6.140 5.136 -3.071 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -6.109 8.077 -1.187 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -5.923 6.322 -1.270 1.00 0.00 H new ATOM 553 N ASN A 43 -3.215 4.549 -5.955 1.00 0.00 N ATOM 554 CA ASN A 43 -3.082 3.737 -7.153 1.00 0.00 C ATOM 555 C ASN A 43 -2.094 2.599 -6.887 1.00 0.00 C ATOM 556 O ASN A 43 -0.883 2.788 -6.988 1.00 0.00 O ATOM 557 CB ASN A 43 -2.546 4.565 -8.323 1.00 0.00 C ATOM 558 CG ASN A 43 -2.667 3.796 -9.640 1.00 0.00 C ATOM 559 OD1 ASN A 43 -1.891 2.904 -9.942 1.00 0.00 O ATOM 560 ND2 ASN A 43 -3.682 4.189 -10.404 1.00 0.00 N ATOM 0 H ASN A 43 -2.332 4.862 -5.552 1.00 0.00 H new ATOM 0 HA ASN A 43 -4.068 3.349 -7.408 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -3.098 5.502 -8.393 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -1.502 4.823 -8.143 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -3.848 3.737 -11.303 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -4.294 4.943 -10.091 1.00 0.00 H new ATOM 567 N LEU A 44 -2.648 1.444 -6.551 1.00 0.00 N ATOM 568 CA LEU A 44 -1.831 0.276 -6.269 1.00 0.00 C ATOM 569 C LEU A 44 -0.868 0.039 -7.434 1.00 0.00 C ATOM 570 O LEU A 44 0.332 -0.132 -7.227 1.00 0.00 O ATOM 571 CB LEU A 44 -2.714 -0.931 -5.946 1.00 0.00 C ATOM 572 CG LEU A 44 -2.008 -2.288 -5.909 1.00 0.00 C ATOM 573 CD1 LEU A 44 -1.403 -2.554 -4.529 1.00 0.00 C ATOM 574 CD2 LEU A 44 -2.953 -3.409 -6.347 1.00 0.00 C ATOM 0 H LEU A 44 -3.653 1.292 -6.468 1.00 0.00 H new ATOM 0 HA LEU A 44 -1.222 0.443 -5.380 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -3.185 -0.762 -4.978 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -3.513 -0.980 -6.686 1.00 0.00 H new ATOM 0 HG LEU A 44 -1.184 -2.264 -6.622 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -0.907 -3.525 -4.530 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -0.677 -1.776 -4.294 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -2.193 -2.551 -3.778 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -2.427 -4.363 -6.312 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -3.812 -3.443 -5.677 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -3.294 -3.220 -7.365 1.00 0.00 H new ATOM 586 N GLU A 45 -1.431 0.037 -8.634 1.00 0.00 N ATOM 587 CA GLU A 45 -0.637 -0.176 -9.832 1.00 0.00 C ATOM 588 C GLU A 45 0.631 0.680 -9.788 1.00 0.00 C ATOM 589 O GLU A 45 1.741 0.152 -9.814 1.00 0.00 O ATOM 590 CB GLU A 45 -1.455 0.120 -11.091 1.00 0.00 C ATOM 591 CG GLU A 45 -2.209 -1.126 -11.560 1.00 0.00 C ATOM 592 CD GLU A 45 -2.208 -1.224 -13.087 1.00 0.00 C ATOM 593 OE1 GLU A 45 -1.153 -1.616 -13.630 1.00 0.00 O ATOM 594 OE2 GLU A 45 -3.263 -0.904 -13.677 1.00 0.00 O ATOM 0 H GLU A 45 -2.427 0.179 -8.802 1.00 0.00 H new ATOM 0 HA GLU A 45 -0.342 -1.225 -9.868 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -2.163 0.923 -10.888 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -0.794 0.470 -11.884 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -1.747 -2.017 -11.134 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -3.235 -1.094 -11.195 1.00 0.00 H new ATOM 601 N MET A 46 0.422 1.987 -9.723 1.00 0.00 N ATOM 602 CA MET A 46 1.535 2.920 -9.675 1.00 0.00 C ATOM 603 C MET A 46 2.392 2.688 -8.429 1.00 0.00 C ATOM 604 O MET A 46 3.618 2.638 -8.515 1.00 0.00 O ATOM 605 CB MET A 46 0.999 4.353 -9.667 1.00 0.00 C ATOM 606 CG MET A 46 1.219 5.029 -11.022 1.00 0.00 C ATOM 607 SD MET A 46 -0.138 4.655 -12.118 1.00 0.00 S ATOM 608 CE MET A 46 -1.288 5.932 -11.635 1.00 0.00 C ATOM 0 H MET A 46 -0.501 2.421 -9.702 1.00 0.00 H new ATOM 0 HA MET A 46 2.157 2.760 -10.555 1.00 0.00 H new ATOM 0 HB2 MET A 46 -0.065 4.346 -9.429 1.00 0.00 H new ATOM 0 HB3 MET A 46 1.497 4.927 -8.885 1.00 0.00 H new ATOM 0 HG2 MET A 46 1.304 6.108 -10.890 1.00 0.00 H new ATOM 0 HG3 MET A 46 2.156 4.687 -11.461 1.00 0.00 H new ATOM 0 HE1 MET A 46 -2.286 5.675 -11.989 1.00 0.00 H new ATOM 0 HE2 MET A 46 -1.300 6.019 -10.549 1.00 0.00 H new ATOM 0 HE3 MET A 46 -0.981 6.882 -12.072 1.00 0.00 H new ATOM 618 N ALA A 47 1.713 2.553 -7.299 1.00 0.00 N ATOM 619 CA ALA A 47 2.397 2.328 -6.037 1.00 0.00 C ATOM 620 C ALA A 47 3.370 1.157 -6.191 1.00 0.00 C ATOM 621 O ALA A 47 4.525 1.248 -5.780 1.00 0.00 O ATOM 622 CB ALA A 47 1.366 2.088 -4.933 1.00 0.00 C ATOM 0 H ALA A 47 0.696 2.595 -7.231 1.00 0.00 H new ATOM 0 HA ALA A 47 2.979 3.205 -5.754 1.00 0.00 H new ATOM 0 HB1 ALA A 47 1.879 1.919 -3.986 1.00 0.00 H new ATOM 0 HB2 ALA A 47 0.718 2.960 -4.844 1.00 0.00 H new ATOM 0 HB3 ALA A 47 0.765 1.213 -5.181 1.00 0.00 H new ATOM 628 N VAL A 48 2.866 0.085 -6.785 1.00 0.00 N ATOM 629 CA VAL A 48 3.676 -1.102 -6.998 1.00 0.00 C ATOM 630 C VAL A 48 4.842 -0.758 -7.928 1.00 0.00 C ATOM 631 O VAL A 48 6.003 -0.934 -7.563 1.00 0.00 O ATOM 632 CB VAL A 48 2.804 -2.242 -7.529 1.00 0.00 C ATOM 633 CG1 VAL A 48 3.601 -3.544 -7.622 1.00 0.00 C ATOM 634 CG2 VAL A 48 1.554 -2.424 -6.666 1.00 0.00 C ATOM 0 H VAL A 48 1.907 0.014 -7.125 1.00 0.00 H new ATOM 0 HA VAL A 48 4.102 -1.448 -6.056 1.00 0.00 H new ATOM 0 HB VAL A 48 2.480 -1.975 -8.535 1.00 0.00 H new ATOM 0 HG11 VAL A 48 2.958 -4.338 -8.002 1.00 0.00 H new ATOM 0 HG12 VAL A 48 4.445 -3.406 -8.297 1.00 0.00 H new ATOM 0 HG13 VAL A 48 3.969 -3.817 -6.633 1.00 0.00 H new ATOM 0 HG21 VAL A 48 0.952 -3.240 -7.065 1.00 0.00 H new ATOM 0 HG22 VAL A 48 1.849 -2.657 -5.643 1.00 0.00 H new ATOM 0 HG23 VAL A 48 0.969 -1.504 -6.674 1.00 0.00 H new ATOM 644 N THR A 49 4.491 -0.275 -9.111 1.00 0.00 N ATOM 645 CA THR A 49 5.494 0.095 -10.095 1.00 0.00 C ATOM 646 C THR A 49 6.494 1.083 -9.492 1.00 0.00 C ATOM 647 O THR A 49 7.669 1.083 -9.856 1.00 0.00 O ATOM 648 CB THR A 49 4.769 0.640 -11.327 1.00 0.00 C ATOM 649 OG1 THR A 49 3.979 -0.457 -11.778 1.00 0.00 O ATOM 650 CG2 THR A 49 5.721 0.916 -12.492 1.00 0.00 C ATOM 0 H THR A 49 3.526 -0.131 -9.410 1.00 0.00 H new ATOM 0 HA THR A 49 6.084 -0.769 -10.402 1.00 0.00 H new ATOM 0 HB THR A 49 4.243 1.557 -11.062 1.00 0.00 H new ATOM 0 HG1 THR A 49 3.116 -0.452 -11.313 1.00 0.00 H new ATOM 0 HG21 THR A 49 5.156 1.301 -13.341 1.00 0.00 H new ATOM 0 HG22 THR A 49 6.465 1.652 -12.187 1.00 0.00 H new ATOM 0 HG23 THR A 49 6.222 -0.008 -12.779 1.00 0.00 H new ATOM 658 N MET A 50 5.991 1.902 -8.580 1.00 0.00 N ATOM 659 CA MET A 50 6.826 2.894 -7.923 1.00 0.00 C ATOM 660 C MET A 50 7.743 2.239 -6.888 1.00 0.00 C ATOM 661 O MET A 50 8.962 2.389 -6.950 1.00 0.00 O ATOM 662 CB MET A 50 5.939 3.933 -7.235 1.00 0.00 C ATOM 663 CG MET A 50 5.221 4.809 -8.264 1.00 0.00 C ATOM 664 SD MET A 50 5.742 6.507 -8.090 1.00 0.00 S ATOM 665 CE MET A 50 5.529 6.718 -6.330 1.00 0.00 C ATOM 0 H MET A 50 5.016 1.899 -8.280 1.00 0.00 H new ATOM 0 HA MET A 50 7.447 3.377 -8.678 1.00 0.00 H new ATOM 0 HB2 MET A 50 5.205 3.430 -6.605 1.00 0.00 H new ATOM 0 HB3 MET A 50 6.546 4.558 -6.580 1.00 0.00 H new ATOM 0 HG2 MET A 50 5.439 4.454 -9.271 1.00 0.00 H new ATOM 0 HG3 MET A 50 4.142 4.735 -8.127 1.00 0.00 H new ATOM 0 HE1 MET A 50 4.839 7.541 -6.143 1.00 0.00 H new ATOM 0 HE2 MET A 50 5.126 5.801 -5.900 1.00 0.00 H new ATOM 0 HE3 MET A 50 6.492 6.941 -5.871 1.00 0.00 H new ATOM 675 N PHE A 51 7.121 1.527 -5.959 1.00 0.00 N ATOM 676 CA PHE A 51 7.866 0.849 -4.912 1.00 0.00 C ATOM 677 C PHE A 51 8.799 -0.211 -5.501 1.00 0.00 C ATOM 678 O PHE A 51 9.973 -0.279 -5.141 1.00 0.00 O ATOM 679 CB PHE A 51 6.842 0.164 -4.006 1.00 0.00 C ATOM 680 CG PHE A 51 7.460 -0.760 -2.955 1.00 0.00 C ATOM 681 CD1 PHE A 51 8.039 -0.234 -1.843 1.00 0.00 C ATOM 682 CD2 PHE A 51 7.430 -2.108 -3.133 1.00 0.00 C ATOM 683 CE1 PHE A 51 8.613 -1.091 -0.867 1.00 0.00 C ATOM 684 CE2 PHE A 51 8.004 -2.966 -2.157 1.00 0.00 C ATOM 685 CZ PHE A 51 8.583 -2.439 -1.045 1.00 0.00 C ATOM 0 H PHE A 51 6.109 1.405 -5.910 1.00 0.00 H new ATOM 0 HA PHE A 51 8.476 1.568 -4.365 1.00 0.00 H new ATOM 0 HB2 PHE A 51 6.251 0.928 -3.501 1.00 0.00 H new ATOM 0 HB3 PHE A 51 6.155 -0.414 -4.624 1.00 0.00 H new ATOM 0 HD1 PHE A 51 8.062 0.836 -1.702 1.00 0.00 H new ATOM 0 HD2 PHE A 51 6.970 -2.526 -4.016 1.00 0.00 H new ATOM 0 HE1 PHE A 51 9.073 -0.673 0.016 1.00 0.00 H new ATOM 0 HE2 PHE A 51 7.981 -4.036 -2.298 1.00 0.00 H new ATOM 0 HZ PHE A 51 9.019 -3.091 -0.303 1.00 0.00 H new ATOM 695 N LEU A 52 8.241 -1.012 -6.397 1.00 0.00 N ATOM 696 CA LEU A 52 9.008 -2.065 -7.040 1.00 0.00 C ATOM 697 C LEU A 52 10.287 -1.470 -7.633 1.00 0.00 C ATOM 698 O LEU A 52 11.379 -1.991 -7.412 1.00 0.00 O ATOM 699 CB LEU A 52 8.145 -2.810 -8.060 1.00 0.00 C ATOM 700 CG LEU A 52 7.189 -3.860 -7.491 1.00 0.00 C ATOM 701 CD1 LEU A 52 6.280 -4.424 -8.585 1.00 0.00 C ATOM 702 CD2 LEU A 52 7.957 -4.962 -6.760 1.00 0.00 C ATOM 0 H LEU A 52 7.267 -0.953 -6.693 1.00 0.00 H new ATOM 0 HA LEU A 52 9.314 -2.814 -6.309 1.00 0.00 H new ATOM 0 HB2 LEU A 52 7.559 -2.077 -8.615 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.805 -3.299 -8.776 1.00 0.00 H new ATOM 0 HG LEU A 52 6.546 -3.374 -6.757 1.00 0.00 H new ATOM 0 HD11 LEU A 52 5.610 -5.168 -8.154 1.00 0.00 H new ATOM 0 HD12 LEU A 52 5.692 -3.617 -9.022 1.00 0.00 H new ATOM 0 HD13 LEU A 52 6.889 -4.890 -9.360 1.00 0.00 H new ATOM 0 HD21 LEU A 52 7.254 -5.695 -6.365 1.00 0.00 H new ATOM 0 HD22 LEU A 52 8.640 -5.451 -7.454 1.00 0.00 H new ATOM 0 HD23 LEU A 52 8.525 -4.526 -5.939 1.00 0.00 H new