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 40 CYS SG : rot -78:sc= -3.37 USER MOD Set 1.2: A 50 MET CE :methyl -129:sc= -2.72! (180deg=-2.74!) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=-0.031) USER MOD Single : A 23 THR OG1 : rot 21:sc= -0.269 USER MOD Single : A 24 THR OG1 : rot 92:sc= 0.3 USER MOD Single : A 26 THR OG1 : rot -71:sc= 0.939! 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= -0.106 X(o=-0.11,f=-0.00025) USER MOD Single : A 36 MET CE :methyl 167:sc= -1.3 (180deg=-2.49!) USER MOD Single : A 41 ASN : amide:sc= -0.136 X(o=-0.14,f=-0.51) USER MOD Single : A 42 ASN : amide:sc= -2.93! C(o=-2.9!,f=-3.7!) USER MOD Single : A 43 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 MET CE :methyl 174:sc= -0.137 (180deg=-0.168) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 184 N LEU A 18 -6.792 -1.421 -0.961 1.00 0.00 N ATOM 185 CA LEU A 18 -5.647 -1.325 -1.851 1.00 0.00 C ATOM 186 C LEU A 18 -4.378 -1.703 -1.085 1.00 0.00 C ATOM 187 O LEU A 18 -3.624 -2.575 -1.516 1.00 0.00 O ATOM 188 CB LEU A 18 -5.586 0.061 -2.497 1.00 0.00 C ATOM 189 CG LEU A 18 -6.364 0.226 -3.804 1.00 0.00 C ATOM 190 CD1 LEU A 18 -6.410 1.694 -4.233 1.00 0.00 C ATOM 191 CD2 LEU A 18 -5.791 -0.674 -4.901 1.00 0.00 C ATOM 0 HA LEU A 18 -5.744 -2.032 -2.675 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -5.960 0.791 -1.780 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.541 0.306 -2.686 1.00 0.00 H new ATOM 0 HG LEU A 18 -7.392 -0.092 -3.632 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -6.969 1.783 -5.165 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -6.899 2.284 -3.458 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.395 2.061 -4.382 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -6.362 -0.537 -5.819 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -4.748 -0.411 -5.080 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -5.854 -1.716 -4.587 1.00 0.00 H new ATOM 203 N ILE A 19 -4.179 -1.028 0.038 1.00 0.00 N ATOM 204 CA ILE A 19 -3.014 -1.282 0.868 1.00 0.00 C ATOM 205 C ILE A 19 -2.745 -2.788 0.915 1.00 0.00 C ATOM 206 O ILE A 19 -1.652 -3.238 0.577 1.00 0.00 O ATOM 207 CB ILE A 19 -3.190 -0.645 2.248 1.00 0.00 C ATOM 208 CG1 ILE A 19 -2.969 0.868 2.185 1.00 0.00 C ATOM 209 CG2 ILE A 19 -2.281 -1.314 3.280 1.00 0.00 C ATOM 210 CD1 ILE A 19 -3.784 1.585 3.263 1.00 0.00 C ATOM 0 H ILE A 19 -4.805 -0.305 0.392 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.129 -0.813 0.437 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.218 -0.807 2.571 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.910 1.090 2.316 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -3.253 1.240 1.201 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -2.426 -0.843 4.252 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -2.528 -2.373 3.350 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -1.241 -1.204 2.974 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.609 2.659 3.197 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -4.844 1.380 3.114 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -3.480 1.228 4.247 1.00 0.00 H new ATOM 222 N GLN A 20 -3.762 -3.525 1.338 1.00 0.00 N ATOM 223 CA GLN A 20 -3.649 -4.970 1.434 1.00 0.00 C ATOM 224 C GLN A 20 -3.034 -5.541 0.155 1.00 0.00 C ATOM 225 O GLN A 20 -2.093 -6.330 0.213 1.00 0.00 O ATOM 226 CB GLN A 20 -5.010 -5.608 1.720 1.00 0.00 C ATOM 227 CG GLN A 20 -5.333 -5.566 3.215 1.00 0.00 C ATOM 228 CD GLN A 20 -5.132 -6.940 3.858 1.00 0.00 C ATOM 229 OE1 GLN A 20 -5.988 -7.808 3.810 1.00 0.00 O ATOM 230 NE2 GLN A 20 -3.955 -7.089 4.460 1.00 0.00 N ATOM 0 H GLN A 20 -4.668 -3.148 1.618 1.00 0.00 H new ATOM 0 HA GLN A 20 -2.990 -5.209 2.268 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -5.786 -5.084 1.162 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -5.011 -6.641 1.373 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -4.695 -4.833 3.708 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -6.363 -5.240 3.359 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -3.283 -6.322 4.463 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -3.725 -7.971 4.918 1.00 0.00 H new ATOM 239 N GLN A 21 -3.591 -5.119 -0.971 1.00 0.00 N ATOM 240 CA GLN A 21 -3.108 -5.578 -2.262 1.00 0.00 C ATOM 241 C GLN A 21 -1.606 -5.318 -2.391 1.00 0.00 C ATOM 242 O GLN A 21 -0.858 -6.187 -2.837 1.00 0.00 O ATOM 243 CB GLN A 21 -3.879 -4.913 -3.404 1.00 0.00 C ATOM 244 CG GLN A 21 -5.382 -5.165 -3.271 1.00 0.00 C ATOM 245 CD GLN A 21 -5.894 -6.046 -4.412 1.00 0.00 C ATOM 246 OE1 GLN A 21 -5.331 -7.080 -4.732 1.00 0.00 O ATOM 247 NE2 GLN A 21 -6.989 -5.581 -5.006 1.00 0.00 N ATOM 0 H GLN A 21 -4.372 -4.464 -1.016 1.00 0.00 H new ATOM 0 HA GLN A 21 -3.278 -6.653 -2.330 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -3.685 -3.840 -3.402 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -3.525 -5.299 -4.360 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -5.591 -5.645 -2.315 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -5.915 -4.214 -3.274 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -7.410 -4.708 -4.688 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -7.408 -6.097 -5.779 1.00 0.00 H new ATOM 256 N PHE A 22 -1.209 -4.119 -1.992 1.00 0.00 N ATOM 257 CA PHE A 22 0.191 -3.734 -2.056 1.00 0.00 C ATOM 258 C PHE A 22 1.032 -4.559 -1.080 1.00 0.00 C ATOM 259 O PHE A 22 2.001 -5.202 -1.480 1.00 0.00 O ATOM 260 CB PHE A 22 0.268 -2.259 -1.657 1.00 0.00 C ATOM 261 CG PHE A 22 1.664 -1.649 -1.796 1.00 0.00 C ATOM 262 CD1 PHE A 22 2.064 -1.129 -2.987 1.00 0.00 C ATOM 263 CD2 PHE A 22 2.506 -1.627 -0.728 1.00 0.00 C ATOM 264 CE1 PHE A 22 3.359 -0.563 -3.116 1.00 0.00 C ATOM 265 CE2 PHE A 22 3.802 -1.061 -0.857 1.00 0.00 C ATOM 266 CZ PHE A 22 4.201 -0.541 -2.048 1.00 0.00 C ATOM 0 H PHE A 22 -1.832 -3.401 -1.623 1.00 0.00 H new ATOM 0 HA PHE A 22 0.578 -3.904 -3.061 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.429 -1.690 -2.272 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.061 -2.155 -0.623 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.396 -1.147 -3.835 1.00 0.00 H new ATOM 0 HD2 PHE A 22 2.189 -2.040 0.218 1.00 0.00 H new ATOM 0 HE1 PHE A 22 3.676 -0.150 -4.062 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.471 -1.044 -0.009 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.187 -0.110 -2.146 1.00 0.00 H new ATOM 276 N THR A 23 0.631 -4.513 0.182 1.00 0.00 N ATOM 277 CA THR A 23 1.336 -5.249 1.218 1.00 0.00 C ATOM 278 C THR A 23 1.447 -6.727 0.841 1.00 0.00 C ATOM 279 O THR A 23 2.299 -7.443 1.365 1.00 0.00 O ATOM 280 CB THR A 23 0.608 -5.012 2.543 1.00 0.00 C ATOM 281 OG1 THR A 23 -0.762 -5.249 2.234 1.00 0.00 O ATOM 282 CG2 THR A 23 0.644 -3.546 2.977 1.00 0.00 C ATOM 0 H THR A 23 -0.173 -3.978 0.511 1.00 0.00 H new ATOM 0 HA THR A 23 2.362 -4.897 1.326 1.00 0.00 H new ATOM 0 HB THR A 23 1.057 -5.631 3.319 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.825 -5.796 1.423 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.113 -3.433 3.922 1.00 0.00 H new ATOM 0 HG22 THR A 23 1.679 -3.229 3.102 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.165 -2.929 2.216 1.00 0.00 H new ATOM 290 N THR A 24 0.573 -7.141 -0.065 1.00 0.00 N ATOM 291 CA THR A 24 0.563 -8.522 -0.518 1.00 0.00 C ATOM 292 C THR A 24 1.437 -8.681 -1.763 1.00 0.00 C ATOM 293 O THR A 24 2.289 -9.567 -1.819 1.00 0.00 O ATOM 294 CB THR A 24 -0.893 -8.935 -0.741 1.00 0.00 C ATOM 295 OG1 THR A 24 -1.405 -9.129 0.575 1.00 0.00 O ATOM 296 CG2 THR A 24 -1.018 -10.313 -1.395 1.00 0.00 C ATOM 0 H THR A 24 -0.133 -6.545 -0.497 1.00 0.00 H new ATOM 0 HA THR A 24 0.994 -9.187 0.230 1.00 0.00 H new ATOM 0 HB THR A 24 -1.389 -8.191 -1.364 1.00 0.00 H new ATOM 0 HG1 THR A 24 -1.811 -8.296 0.894 1.00 0.00 H new ATOM 0 HG21 THR A 24 -2.072 -10.557 -1.530 1.00 0.00 H new ATOM 0 HG22 THR A 24 -0.520 -10.302 -2.365 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.551 -11.063 -0.756 1.00 0.00 H new ATOM 304 N ILE A 25 1.196 -7.810 -2.732 1.00 0.00 N ATOM 305 CA ILE A 25 1.950 -7.843 -3.973 1.00 0.00 C ATOM 306 C ILE A 25 3.426 -7.569 -3.675 1.00 0.00 C ATOM 307 O ILE A 25 4.282 -8.414 -3.931 1.00 0.00 O ATOM 308 CB ILE A 25 1.341 -6.882 -4.996 1.00 0.00 C ATOM 309 CG1 ILE A 25 -0.064 -7.332 -5.402 1.00 0.00 C ATOM 310 CG2 ILE A 25 2.261 -6.714 -6.207 1.00 0.00 C ATOM 311 CD1 ILE A 25 -0.993 -6.131 -5.584 1.00 0.00 C ATOM 0 H ILE A 25 0.489 -7.077 -2.682 1.00 0.00 H new ATOM 0 HA ILE A 25 1.894 -8.832 -4.427 1.00 0.00 H new ATOM 0 HB ILE A 25 1.243 -5.902 -4.528 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -0.013 -7.901 -6.330 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -0.470 -7.999 -4.641 1.00 0.00 H new ATOM 0 HG21 ILE A 25 1.804 -6.026 -6.918 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.222 -6.315 -5.882 1.00 0.00 H new ATOM 0 HG23 ILE A 25 2.414 -7.682 -6.685 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -1.985 -6.479 -5.872 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -1.061 -5.578 -4.647 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -0.597 -5.479 -6.362 1.00 0.00 H new ATOM 323 N THR A 26 3.678 -6.384 -3.139 1.00 0.00 N ATOM 324 CA THR A 26 5.035 -5.988 -2.803 1.00 0.00 C ATOM 325 C THR A 26 5.553 -6.809 -1.620 1.00 0.00 C ATOM 326 O THR A 26 6.551 -7.518 -1.742 1.00 0.00 O ATOM 327 CB THR A 26 5.038 -4.480 -2.544 1.00 0.00 C ATOM 328 OG1 THR A 26 4.390 -4.344 -1.282 1.00 0.00 O ATOM 329 CG2 THR A 26 4.130 -3.718 -3.512 1.00 0.00 C ATOM 0 H THR A 26 2.965 -5.685 -2.929 1.00 0.00 H new ATOM 0 HA THR A 26 5.721 -6.192 -3.625 1.00 0.00 H new ATOM 0 HB THR A 26 6.056 -4.100 -2.625 1.00 0.00 H new ATOM 0 HG1 THR A 26 3.434 -4.535 -1.383 1.00 0.00 H new ATOM 0 HG21 THR A 26 4.169 -2.653 -3.285 1.00 0.00 H new ATOM 0 HG22 THR A 26 4.468 -3.883 -4.535 1.00 0.00 H new ATOM 0 HG23 THR A 26 3.105 -4.074 -3.407 1.00 0.00 H new ATOM 337 N GLY A 27 4.853 -6.684 -0.503 1.00 0.00 N ATOM 338 CA GLY A 27 5.229 -7.406 0.701 1.00 0.00 C ATOM 339 C GLY A 27 5.648 -6.439 1.811 1.00 0.00 C ATOM 340 O GLY A 27 6.293 -6.841 2.778 1.00 0.00 O ATOM 0 H GLY A 27 4.027 -6.093 -0.406 1.00 0.00 H new ATOM 0 HA2 GLY A 27 4.391 -8.015 1.041 1.00 0.00 H new ATOM 0 HA3 GLY A 27 6.050 -8.088 0.479 1.00 0.00 H new ATOM 344 N ALA A 28 5.263 -5.184 1.635 1.00 0.00 N ATOM 345 CA ALA A 28 5.590 -4.157 2.610 1.00 0.00 C ATOM 346 C ALA A 28 4.504 -4.119 3.687 1.00 0.00 C ATOM 347 O ALA A 28 3.608 -4.961 3.700 1.00 0.00 O ATOM 348 CB ALA A 28 5.754 -2.812 1.899 1.00 0.00 C ATOM 0 H ALA A 28 4.728 -4.855 0.832 1.00 0.00 H new ATOM 0 HA ALA A 28 6.536 -4.382 3.103 1.00 0.00 H new ATOM 0 HB1 ALA A 28 5.999 -2.042 2.630 1.00 0.00 H new ATOM 0 HB2 ALA A 28 6.556 -2.884 1.165 1.00 0.00 H new ATOM 0 HB3 ALA A 28 4.823 -2.551 1.395 1.00 0.00 H new ATOM 354 N SER A 29 4.621 -3.132 4.564 1.00 0.00 N ATOM 355 CA SER A 29 3.660 -2.973 5.643 1.00 0.00 C ATOM 356 C SER A 29 2.526 -2.047 5.200 1.00 0.00 C ATOM 357 O SER A 29 2.646 -1.349 4.195 1.00 0.00 O ATOM 358 CB SER A 29 4.333 -2.424 6.902 1.00 0.00 C ATOM 359 OG SER A 29 4.266 -3.344 7.988 1.00 0.00 O ATOM 0 H SER A 29 5.366 -2.435 4.549 1.00 0.00 H new ATOM 0 HA SER A 29 3.248 -3.953 5.882 1.00 0.00 H new ATOM 0 HB2 SER A 29 5.376 -2.195 6.685 1.00 0.00 H new ATOM 0 HB3 SER A 29 3.855 -1.488 7.190 1.00 0.00 H new ATOM 0 HG SER A 29 4.708 -2.957 8.772 1.00 0.00 H new ATOM 365 N GLU A 30 1.449 -2.072 5.973 1.00 0.00 N ATOM 366 CA GLU A 30 0.294 -1.244 5.673 1.00 0.00 C ATOM 367 C GLU A 30 0.720 0.214 5.488 1.00 0.00 C ATOM 368 O GLU A 30 0.608 0.763 4.393 1.00 0.00 O ATOM 369 CB GLU A 30 -0.770 -1.370 6.766 1.00 0.00 C ATOM 370 CG GLU A 30 -1.906 -2.293 6.321 1.00 0.00 C ATOM 371 CD GLU A 30 -2.175 -3.376 7.368 1.00 0.00 C ATOM 372 OE1 GLU A 30 -1.202 -4.078 7.721 1.00 0.00 O ATOM 373 OE2 GLU A 30 -3.346 -3.476 7.793 1.00 0.00 O ATOM 0 H GLU A 30 1.353 -2.653 6.806 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.147 -1.594 4.740 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -0.316 -1.759 7.677 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -1.170 -0.384 7.005 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.811 -1.708 6.157 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -1.650 -2.758 5.369 1.00 0.00 H new ATOM 380 N SER A 31 1.198 0.800 6.576 1.00 0.00 N ATOM 381 CA SER A 31 1.641 2.184 6.548 1.00 0.00 C ATOM 382 C SER A 31 2.388 2.467 5.243 1.00 0.00 C ATOM 383 O SER A 31 2.167 3.497 4.608 1.00 0.00 O ATOM 384 CB SER A 31 2.533 2.501 7.750 1.00 0.00 C ATOM 385 OG SER A 31 1.836 2.357 8.984 1.00 0.00 O ATOM 0 H SER A 31 1.288 0.342 7.483 1.00 0.00 H new ATOM 0 HA SER A 31 0.762 2.826 6.603 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.399 1.839 7.743 1.00 0.00 H new ATOM 0 HB3 SER A 31 2.910 3.520 7.663 1.00 0.00 H new ATOM 0 HG SER A 31 2.440 2.566 9.727 1.00 0.00 H new ATOM 391 N VAL A 32 3.258 1.536 4.882 1.00 0.00 N ATOM 392 CA VAL A 32 4.040 1.673 3.665 1.00 0.00 C ATOM 393 C VAL A 32 3.097 1.698 2.460 1.00 0.00 C ATOM 394 O VAL A 32 3.089 2.661 1.694 1.00 0.00 O ATOM 395 CB VAL A 32 5.083 0.556 3.584 1.00 0.00 C ATOM 396 CG1 VAL A 32 5.804 0.576 2.235 1.00 0.00 C ATOM 397 CG2 VAL A 32 6.080 0.654 4.740 1.00 0.00 C ATOM 0 H VAL A 32 3.439 0.683 5.411 1.00 0.00 H new ATOM 0 HA VAL A 32 4.591 2.614 3.668 1.00 0.00 H new ATOM 0 HB VAL A 32 4.561 -0.397 3.670 1.00 0.00 H new ATOM 0 HG11 VAL A 32 6.540 -0.228 2.204 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.079 0.436 1.433 1.00 0.00 H new ATOM 0 HG13 VAL A 32 6.308 1.534 2.106 1.00 0.00 H new ATOM 0 HG21 VAL A 32 6.811 -0.151 4.660 1.00 0.00 H new ATOM 0 HG22 VAL A 32 6.593 1.615 4.698 1.00 0.00 H new ATOM 0 HG23 VAL A 32 5.548 0.568 5.688 1.00 0.00 H new ATOM 407 N GLY A 33 2.327 0.628 2.328 1.00 0.00 N ATOM 408 CA GLY A 33 1.383 0.516 1.229 1.00 0.00 C ATOM 409 C GLY A 33 0.466 1.739 1.167 1.00 0.00 C ATOM 410 O GLY A 33 -0.083 2.054 0.112 1.00 0.00 O ATOM 0 H GLY A 33 2.338 -0.169 2.964 1.00 0.00 H new ATOM 0 HA2 GLY A 33 1.925 0.415 0.289 1.00 0.00 H new ATOM 0 HA3 GLY A 33 0.784 -0.386 1.350 1.00 0.00 H new ATOM 414 N LYS A 34 0.329 2.395 2.309 1.00 0.00 N ATOM 415 CA LYS A 34 -0.511 3.577 2.398 1.00 0.00 C ATOM 416 C LYS A 34 0.268 4.791 1.888 1.00 0.00 C ATOM 417 O LYS A 34 -0.285 5.639 1.189 1.00 0.00 O ATOM 418 CB LYS A 34 -1.051 3.746 3.819 1.00 0.00 C ATOM 419 CG LYS A 34 -2.078 4.878 3.885 1.00 0.00 C ATOM 420 CD LYS A 34 -2.308 5.327 5.329 1.00 0.00 C ATOM 421 CE LYS A 34 -3.736 5.017 5.780 1.00 0.00 C ATOM 422 NZ LYS A 34 -3.731 4.362 7.107 1.00 0.00 N ATOM 0 H LYS A 34 0.786 2.130 3.182 1.00 0.00 H new ATOM 0 HA LYS A 34 -1.388 3.469 1.760 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -1.510 2.814 4.151 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -0.228 3.957 4.502 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -1.732 5.722 3.289 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -3.020 4.545 3.450 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -1.598 4.825 5.987 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -2.120 6.397 5.415 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -4.317 5.938 5.825 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -4.221 4.369 5.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -4.709 4.159 7.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -3.194 3.473 7.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -3.287 4.993 7.804 1.00 0.00 H new ATOM 436 N HIS A 35 1.539 4.836 2.258 1.00 0.00 N ATOM 437 CA HIS A 35 2.400 5.932 1.847 1.00 0.00 C ATOM 438 C HIS A 35 2.672 5.836 0.345 1.00 0.00 C ATOM 439 O HIS A 35 2.777 6.854 -0.338 1.00 0.00 O ATOM 440 CB HIS A 35 3.682 5.958 2.681 1.00 0.00 C ATOM 441 CG HIS A 35 4.698 6.974 2.215 1.00 0.00 C ATOM 442 ND1 HIS A 35 4.822 8.228 2.789 1.00 0.00 N ATOM 443 CD2 HIS A 35 5.635 6.909 1.227 1.00 0.00 C ATOM 444 CE1 HIS A 35 5.792 8.879 2.165 1.00 0.00 C ATOM 445 NE2 HIS A 35 6.294 8.060 1.197 1.00 0.00 N ATOM 0 H HIS A 35 1.994 4.131 2.838 1.00 0.00 H new ATOM 0 HA HIS A 35 1.897 6.882 2.030 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.424 6.168 3.719 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.137 4.968 2.659 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.811 6.064 0.578 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.127 9.882 2.384 1.00 0.00 H new ATOM 0 HE2 HIS A 35 7.052 8.294 0.555 1.00 0.00 H new ATOM 453 N MET A 36 2.780 4.602 -0.127 1.00 0.00 N ATOM 454 CA MET A 36 3.038 4.359 -1.536 1.00 0.00 C ATOM 455 C MET A 36 1.792 4.643 -2.378 1.00 0.00 C ATOM 456 O MET A 36 1.897 5.141 -3.498 1.00 0.00 O ATOM 457 CB MET A 36 3.466 2.904 -1.733 1.00 0.00 C ATOM 458 CG MET A 36 4.534 2.503 -0.712 1.00 0.00 C ATOM 459 SD MET A 36 6.144 2.497 -1.484 1.00 0.00 S ATOM 460 CE MET A 36 6.205 4.176 -2.087 1.00 0.00 C ATOM 0 H MET A 36 2.693 3.760 0.442 1.00 0.00 H new ATOM 0 HA MET A 36 3.834 5.028 -1.861 1.00 0.00 H new ATOM 0 HB2 MET A 36 2.600 2.250 -1.634 1.00 0.00 H new ATOM 0 HB3 MET A 36 3.854 2.769 -2.743 1.00 0.00 H new ATOM 0 HG2 MET A 36 4.526 3.199 0.127 1.00 0.00 H new ATOM 0 HG3 MET A 36 4.311 1.515 -0.309 1.00 0.00 H new ATOM 0 HE1 MET A 36 7.224 4.417 -2.391 1.00 0.00 H new ATOM 0 HE2 MET A 36 5.537 4.280 -2.942 1.00 0.00 H new ATOM 0 HE3 MET A 36 5.891 4.858 -1.297 1.00 0.00 H new ATOM 470 N LEU A 37 0.643 4.314 -1.807 1.00 0.00 N ATOM 471 CA LEU A 37 -0.621 4.528 -2.491 1.00 0.00 C ATOM 472 C LEU A 37 -0.942 6.024 -2.506 1.00 0.00 C ATOM 473 O LEU A 37 -1.287 6.578 -3.548 1.00 0.00 O ATOM 474 CB LEU A 37 -1.721 3.669 -1.865 1.00 0.00 C ATOM 475 CG LEU A 37 -1.812 2.226 -2.365 1.00 0.00 C ATOM 476 CD1 LEU A 37 -2.606 1.356 -1.388 1.00 0.00 C ATOM 477 CD2 LEU A 37 -2.389 2.171 -3.781 1.00 0.00 C ATOM 0 H LEU A 37 0.561 3.901 -0.878 1.00 0.00 H new ATOM 0 HA LEU A 37 -0.551 4.207 -3.530 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.569 3.650 -0.786 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -2.680 4.155 -2.043 1.00 0.00 H new ATOM 0 HG LEU A 37 -0.803 1.817 -2.413 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -2.656 0.335 -1.767 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -2.113 1.358 -0.416 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.615 1.754 -1.284 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -2.443 1.134 -4.112 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -3.389 2.605 -3.784 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -1.747 2.735 -4.458 1.00 0.00 H new ATOM 489 N GLU A 38 -0.816 6.635 -1.337 1.00 0.00 N ATOM 490 CA GLU A 38 -1.088 8.056 -1.202 1.00 0.00 C ATOM 491 C GLU A 38 -0.112 8.867 -2.056 1.00 0.00 C ATOM 492 O GLU A 38 -0.382 10.020 -2.389 1.00 0.00 O ATOM 493 CB GLU A 38 -1.024 8.489 0.264 1.00 0.00 C ATOM 494 CG GLU A 38 -2.421 8.516 0.889 1.00 0.00 C ATOM 495 CD GLU A 38 -2.997 9.934 0.883 1.00 0.00 C ATOM 496 OE1 GLU A 38 -2.693 10.674 1.844 1.00 0.00 O ATOM 497 OE2 GLU A 38 -3.727 10.246 -0.081 1.00 0.00 O ATOM 0 H GLU A 38 -0.529 6.172 -0.475 1.00 0.00 H new ATOM 0 HA GLU A 38 -2.099 8.248 -1.560 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -0.385 7.804 0.822 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -0.570 9.478 0.336 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -3.083 7.848 0.338 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -2.373 8.143 1.912 1.00 0.00 H new ATOM 504 N ALA A 39 1.003 8.232 -2.388 1.00 0.00 N ATOM 505 CA ALA A 39 2.021 8.880 -3.197 1.00 0.00 C ATOM 506 C ALA A 39 1.724 8.632 -4.677 1.00 0.00 C ATOM 507 O ALA A 39 2.484 9.056 -5.546 1.00 0.00 O ATOM 508 CB ALA A 39 3.403 8.369 -2.786 1.00 0.00 C ATOM 0 H ALA A 39 1.223 7.275 -2.111 1.00 0.00 H new ATOM 0 HA ALA A 39 2.011 9.958 -3.035 1.00 0.00 H new ATOM 0 HB1 ALA A 39 4.166 8.856 -3.393 1.00 0.00 H new ATOM 0 HB2 ALA A 39 3.577 8.596 -1.734 1.00 0.00 H new ATOM 0 HB3 ALA A 39 3.452 7.291 -2.937 1.00 0.00 H new ATOM 514 N CYS A 40 0.616 7.946 -4.919 1.00 0.00 N ATOM 515 CA CYS A 40 0.209 7.636 -6.279 1.00 0.00 C ATOM 516 C CYS A 40 -1.267 8.004 -6.434 1.00 0.00 C ATOM 517 O CYS A 40 -1.889 7.677 -7.444 1.00 0.00 O ATOM 518 CB CYS A 40 0.471 6.169 -6.627 1.00 0.00 C ATOM 519 SG CYS A 40 2.267 5.887 -6.839 1.00 0.00 S ATOM 0 H CYS A 40 -0.012 7.596 -4.196 1.00 0.00 H new ATOM 0 HA CYS A 40 0.804 8.220 -6.982 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.084 5.525 -5.838 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.058 5.904 -7.543 1.00 0.00 H new ATOM 0 HG CYS A 40 2.642 6.334 -8.001 1.00 0.00 H new ATOM 525 N ASN A 41 -1.786 8.680 -5.419 1.00 0.00 N ATOM 526 CA ASN A 41 -3.178 9.096 -5.431 1.00 0.00 C ATOM 527 C ASN A 41 -4.074 7.871 -5.239 1.00 0.00 C ATOM 528 O ASN A 41 -5.176 7.813 -5.782 1.00 0.00 O ATOM 529 CB ASN A 41 -3.547 9.748 -6.765 1.00 0.00 C ATOM 530 CG ASN A 41 -4.215 11.107 -6.545 1.00 0.00 C ATOM 531 OD1 ASN A 41 -3.837 11.882 -5.681 1.00 0.00 O ATOM 532 ND2 ASN A 41 -5.228 11.352 -7.372 1.00 0.00 N ATOM 0 H ASN A 41 -1.267 8.950 -4.583 1.00 0.00 H new ATOM 0 HA ASN A 41 -3.321 9.817 -4.626 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -2.651 9.873 -7.373 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -4.219 9.094 -7.320 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -5.740 12.232 -7.305 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -5.493 10.660 -8.073 1.00 0.00 H new ATOM 539 N ASN A 42 -3.567 6.922 -4.466 1.00 0.00 N ATOM 540 CA ASN A 42 -4.308 5.702 -4.196 1.00 0.00 C ATOM 541 C ASN A 42 -4.331 4.835 -5.457 1.00 0.00 C ATOM 542 O ASN A 42 -5.399 4.434 -5.918 1.00 0.00 O ATOM 543 CB ASN A 42 -5.755 6.010 -3.807 1.00 0.00 C ATOM 544 CG ASN A 42 -5.839 7.295 -2.980 1.00 0.00 C ATOM 545 OD1 ASN A 42 -5.933 8.394 -3.501 1.00 0.00 O ATOM 546 ND2 ASN A 42 -5.799 7.095 -1.666 1.00 0.00 N ATOM 0 H ASN A 42 -2.652 6.973 -4.018 1.00 0.00 H new ATOM 0 HA ASN A 42 -3.816 5.184 -3.372 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -6.363 6.111 -4.706 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -6.167 5.178 -3.236 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -5.848 7.889 -1.028 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -5.719 6.148 -1.297 1.00 0.00 H new ATOM 553 N ASN A 43 -3.142 4.574 -5.979 1.00 0.00 N ATOM 554 CA ASN A 43 -3.013 3.762 -7.177 1.00 0.00 C ATOM 555 C ASN A 43 -2.048 2.607 -6.904 1.00 0.00 C ATOM 556 O ASN A 43 -0.835 2.761 -7.040 1.00 0.00 O ATOM 557 CB ASN A 43 -2.451 4.583 -8.340 1.00 0.00 C ATOM 558 CG ASN A 43 -3.493 4.750 -9.447 1.00 0.00 C ATOM 559 OD1 ASN A 43 -4.363 5.604 -9.392 1.00 0.00 O ATOM 560 ND2 ASN A 43 -3.358 3.890 -10.452 1.00 0.00 N ATOM 0 H ASN A 43 -2.259 4.910 -5.594 1.00 0.00 H new ATOM 0 HA ASN A 43 -4.003 3.391 -7.442 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -2.137 5.563 -7.980 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -1.564 4.092 -8.741 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -4.005 3.920 -11.240 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -2.607 3.200 -10.435 1.00 0.00 H new ATOM 567 N LEU A 44 -2.623 1.475 -6.525 1.00 0.00 N ATOM 568 CA LEU A 44 -1.829 0.294 -6.231 1.00 0.00 C ATOM 569 C LEU A 44 -0.884 0.017 -7.402 1.00 0.00 C ATOM 570 O LEU A 44 0.320 -0.147 -7.207 1.00 0.00 O ATOM 571 CB LEU A 44 -2.736 -0.888 -5.880 1.00 0.00 C ATOM 572 CG LEU A 44 -2.063 -2.261 -5.840 1.00 0.00 C ATOM 573 CD1 LEU A 44 -1.429 -2.521 -4.471 1.00 0.00 C ATOM 574 CD2 LEU A 44 -3.045 -3.365 -6.236 1.00 0.00 C ATOM 0 H LEU A 44 -3.629 1.351 -6.415 1.00 0.00 H new ATOM 0 HA LEU A 44 -1.208 0.461 -5.351 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -3.187 -0.698 -4.906 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -3.549 -0.925 -6.605 1.00 0.00 H new ATOM 0 HG LEU A 44 -1.258 -2.268 -6.575 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -0.957 -3.504 -4.469 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -0.678 -1.758 -4.267 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -2.200 -2.487 -3.701 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -2.541 -4.331 -6.199 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -3.887 -3.369 -5.544 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -3.408 -3.183 -7.248 1.00 0.00 H new ATOM 586 N GLU A 45 -1.464 -0.027 -8.592 1.00 0.00 N ATOM 587 CA GLU A 45 -0.688 -0.281 -9.794 1.00 0.00 C ATOM 588 C GLU A 45 0.580 0.575 -9.798 1.00 0.00 C ATOM 589 O GLU A 45 1.690 0.047 -9.847 1.00 0.00 O ATOM 590 CB GLU A 45 -1.524 -0.030 -11.050 1.00 0.00 C ATOM 591 CG GLU A 45 -2.289 -1.290 -11.461 1.00 0.00 C ATOM 592 CD GLU A 45 -1.853 -1.767 -12.848 1.00 0.00 C ATOM 593 OE1 GLU A 45 -1.607 -0.886 -13.700 1.00 0.00 O ATOM 594 OE2 GLU A 45 -1.777 -3.002 -13.025 1.00 0.00 O ATOM 0 H GLU A 45 -2.463 0.109 -8.750 1.00 0.00 H new ATOM 0 HA GLU A 45 -0.394 -1.331 -9.798 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -2.227 0.783 -10.867 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -0.875 0.288 -11.866 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -2.116 -2.080 -10.730 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -3.360 -1.086 -11.462 1.00 0.00 H new ATOM 601 N MET A 46 0.372 1.883 -9.748 1.00 0.00 N ATOM 602 CA MET A 46 1.485 2.818 -9.745 1.00 0.00 C ATOM 603 C MET A 46 2.384 2.597 -8.527 1.00 0.00 C ATOM 604 O MET A 46 3.599 2.465 -8.664 1.00 0.00 O ATOM 605 CB MET A 46 0.948 4.250 -9.731 1.00 0.00 C ATOM 606 CG MET A 46 1.793 5.162 -10.623 1.00 0.00 C ATOM 607 SD MET A 46 1.923 6.784 -9.890 1.00 0.00 S ATOM 608 CE MET A 46 0.245 7.354 -10.098 1.00 0.00 C ATOM 0 H MET A 46 -0.550 2.317 -9.709 1.00 0.00 H new ATOM 0 HA MET A 46 2.078 2.652 -10.645 1.00 0.00 H new ATOM 0 HB2 MET A 46 -0.087 4.257 -10.074 1.00 0.00 H new ATOM 0 HB3 MET A 46 0.948 4.632 -8.710 1.00 0.00 H new ATOM 0 HG2 MET A 46 2.786 4.734 -10.757 1.00 0.00 H new ATOM 0 HG3 MET A 46 1.342 5.236 -11.612 1.00 0.00 H new ATOM 0 HE1 MET A 46 0.122 8.314 -9.597 1.00 0.00 H new ATOM 0 HE2 MET A 46 0.029 7.468 -11.160 1.00 0.00 H new ATOM 0 HE3 MET A 46 -0.442 6.628 -9.664 1.00 0.00 H new ATOM 618 N ALA A 47 1.752 2.563 -7.363 1.00 0.00 N ATOM 619 CA ALA A 47 2.479 2.360 -6.122 1.00 0.00 C ATOM 620 C ALA A 47 3.463 1.201 -6.296 1.00 0.00 C ATOM 621 O ALA A 47 4.664 1.364 -6.084 1.00 0.00 O ATOM 622 CB ALA A 47 1.488 2.117 -4.983 1.00 0.00 C ATOM 0 H ALA A 47 0.744 2.673 -7.253 1.00 0.00 H new ATOM 0 HA ALA A 47 3.057 3.248 -5.867 1.00 0.00 H new ATOM 0 HB1 ALA A 47 2.034 1.965 -4.052 1.00 0.00 H new ATOM 0 HB2 ALA A 47 0.831 2.981 -4.881 1.00 0.00 H new ATOM 0 HB3 ALA A 47 0.891 1.232 -5.203 1.00 0.00 H new ATOM 628 N VAL A 48 2.918 0.057 -6.681 1.00 0.00 N ATOM 629 CA VAL A 48 3.733 -1.129 -6.886 1.00 0.00 C ATOM 630 C VAL A 48 4.895 -0.788 -7.821 1.00 0.00 C ATOM 631 O VAL A 48 6.058 -0.970 -7.463 1.00 0.00 O ATOM 632 CB VAL A 48 2.865 -2.277 -7.406 1.00 0.00 C ATOM 633 CG1 VAL A 48 3.720 -3.499 -7.748 1.00 0.00 C ATOM 634 CG2 VAL A 48 1.772 -2.637 -6.397 1.00 0.00 C ATOM 0 H VAL A 48 1.922 -0.074 -6.857 1.00 0.00 H new ATOM 0 HA VAL A 48 4.162 -1.465 -5.942 1.00 0.00 H new ATOM 0 HB VAL A 48 2.379 -1.942 -8.322 1.00 0.00 H new ATOM 0 HG11 VAL A 48 3.079 -4.300 -8.115 1.00 0.00 H new ATOM 0 HG12 VAL A 48 4.444 -3.232 -8.518 1.00 0.00 H new ATOM 0 HG13 VAL A 48 4.247 -3.836 -6.855 1.00 0.00 H new ATOM 0 HG21 VAL A 48 1.169 -3.455 -6.790 1.00 0.00 H new ATOM 0 HG22 VAL A 48 2.231 -2.944 -5.457 1.00 0.00 H new ATOM 0 HG23 VAL A 48 1.136 -1.769 -6.224 1.00 0.00 H new ATOM 644 N THR A 49 4.541 -0.300 -9.001 1.00 0.00 N ATOM 645 CA THR A 49 5.540 0.068 -9.989 1.00 0.00 C ATOM 646 C THR A 49 6.543 1.056 -9.391 1.00 0.00 C ATOM 647 O THR A 49 7.734 0.997 -9.694 1.00 0.00 O ATOM 648 CB THR A 49 4.810 0.613 -11.219 1.00 0.00 C ATOM 649 OG1 THR A 49 4.243 -0.545 -11.827 1.00 0.00 O ATOM 650 CG2 THR A 49 5.772 1.156 -12.278 1.00 0.00 C ATOM 0 H THR A 49 3.576 -0.151 -9.295 1.00 0.00 H new ATOM 0 HA THR A 49 6.128 -0.796 -10.298 1.00 0.00 H new ATOM 0 HB THR A 49 4.123 1.402 -10.913 1.00 0.00 H new ATOM 0 HG1 THR A 49 3.749 -0.283 -12.632 1.00 0.00 H new ATOM 0 HG21 THR A 49 5.203 1.530 -13.129 1.00 0.00 H new ATOM 0 HG22 THR A 49 6.362 1.967 -11.852 1.00 0.00 H new ATOM 0 HG23 THR A 49 6.437 0.358 -12.609 1.00 0.00 H new ATOM 658 N MET A 50 6.025 1.942 -8.553 1.00 0.00 N ATOM 659 CA MET A 50 6.861 2.942 -7.910 1.00 0.00 C ATOM 660 C MET A 50 7.781 2.300 -6.870 1.00 0.00 C ATOM 661 O MET A 50 8.999 2.467 -6.925 1.00 0.00 O ATOM 662 CB MET A 50 5.975 3.988 -7.232 1.00 0.00 C ATOM 663 CG MET A 50 5.145 4.756 -8.263 1.00 0.00 C ATOM 664 SD MET A 50 5.428 6.510 -8.091 1.00 0.00 S ATOM 665 CE MET A 50 5.295 6.673 -6.319 1.00 0.00 C ATOM 0 H MET A 50 5.037 1.988 -8.304 1.00 0.00 H new ATOM 0 HA MET A 50 7.480 3.416 -8.672 1.00 0.00 H new ATOM 0 HB2 MET A 50 5.312 3.500 -6.517 1.00 0.00 H new ATOM 0 HB3 MET A 50 6.595 4.684 -6.668 1.00 0.00 H new ATOM 0 HG2 MET A 50 5.411 4.433 -9.270 1.00 0.00 H new ATOM 0 HG3 MET A 50 4.086 4.535 -8.127 1.00 0.00 H new ATOM 0 HE1 MET A 50 4.596 7.474 -6.079 1.00 0.00 H new ATOM 0 HE2 MET A 50 4.934 5.737 -5.894 1.00 0.00 H new ATOM 0 HE3 MET A 50 6.274 6.907 -5.901 1.00 0.00 H new ATOM 675 N PHE A 51 7.164 1.579 -5.945 1.00 0.00 N ATOM 676 CA PHE A 51 7.913 0.911 -4.894 1.00 0.00 C ATOM 677 C PHE A 51 8.896 -0.104 -5.481 1.00 0.00 C ATOM 678 O PHE A 51 10.094 -0.045 -5.206 1.00 0.00 O ATOM 679 CB PHE A 51 6.897 0.173 -4.021 1.00 0.00 C ATOM 680 CG PHE A 51 7.527 -0.767 -2.992 1.00 0.00 C ATOM 681 CD1 PHE A 51 8.100 -0.259 -1.868 1.00 0.00 C ATOM 682 CD2 PHE A 51 7.514 -2.111 -3.200 1.00 0.00 C ATOM 683 CE1 PHE A 51 8.686 -1.132 -0.913 1.00 0.00 C ATOM 684 CE2 PHE A 51 8.100 -2.984 -2.245 1.00 0.00 C ATOM 685 CZ PHE A 51 8.673 -2.476 -1.121 1.00 0.00 C ATOM 0 H PHE A 51 6.154 1.443 -5.902 1.00 0.00 H new ATOM 0 HA PHE A 51 8.485 1.642 -4.323 1.00 0.00 H new ATOM 0 HB2 PHE A 51 6.281 0.906 -3.499 1.00 0.00 H new ATOM 0 HB3 PHE A 51 6.231 -0.403 -4.664 1.00 0.00 H new ATOM 0 HD1 PHE A 51 8.109 0.808 -1.702 1.00 0.00 H new ATOM 0 HD2 PHE A 51 7.058 -2.515 -4.092 1.00 0.00 H new ATOM 0 HE1 PHE A 51 9.142 -0.728 -0.021 1.00 0.00 H new ATOM 0 HE2 PHE A 51 8.091 -4.051 -2.411 1.00 0.00 H new ATOM 0 HZ PHE A 51 9.117 -3.140 -0.394 1.00 0.00 H new ATOM 695 N LEU A 52 8.354 -1.012 -6.279 1.00 0.00 N ATOM 696 CA LEU A 52 9.168 -2.039 -6.907 1.00 0.00 C ATOM 697 C LEU A 52 10.433 -1.399 -7.481 1.00 0.00 C ATOM 698 O LEU A 52 11.544 -1.843 -7.192 1.00 0.00 O ATOM 699 CB LEU A 52 8.348 -2.815 -7.939 1.00 0.00 C ATOM 700 CG LEU A 52 7.486 -3.955 -7.392 1.00 0.00 C ATOM 701 CD1 LEU A 52 6.857 -4.762 -8.530 1.00 0.00 C ATOM 702 CD2 LEU A 52 8.290 -4.840 -6.438 1.00 0.00 C ATOM 0 H LEU A 52 7.360 -1.058 -6.505 1.00 0.00 H new ATOM 0 HA LEU A 52 9.489 -2.776 -6.170 1.00 0.00 H new ATOM 0 HB2 LEU A 52 7.698 -2.112 -8.460 1.00 0.00 H new ATOM 0 HB3 LEU A 52 9.032 -3.227 -8.681 1.00 0.00 H new ATOM 0 HG LEU A 52 6.669 -3.520 -6.817 1.00 0.00 H new ATOM 0 HD11 LEU A 52 6.250 -5.566 -8.114 1.00 0.00 H new ATOM 0 HD12 LEU A 52 6.229 -4.109 -9.135 1.00 0.00 H new ATOM 0 HD13 LEU A 52 7.644 -5.187 -9.153 1.00 0.00 H new ATOM 0 HD21 LEU A 52 7.654 -5.642 -6.063 1.00 0.00 H new ATOM 0 HD22 LEU A 52 9.140 -5.268 -6.969 1.00 0.00 H new ATOM 0 HD23 LEU A 52 8.649 -4.241 -5.601 1.00 0.00 H new