USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 221 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 88 SER OG : rot 180:sc= 0.328 USER MOD Set 1.2: A 91 SER OG : rot -117:sc= 0.233 USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 79 TYR OH : rot 64:sc= 1.07 USER MOD Single : A 81 HIS : no HD1:sc= -5.26! C(o=-5.3!,f=-5.3!) USER MOD Single : A 86 CYS SG : rot 40:sc= -0.19 USER MOD Single : A 95 GLN : amide:sc= -0.401 X(o=-0.4,f=-0.13) USER MOD Single : A 96 HIS : no HE2:sc= -7.55! C(o=-7.6!,f=-10!) USER MOD Single : A 98 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 99 GLN : amide:sc= -0.302 K(o=-0.3,f=-1.3!) USER MOD Single : A 102 TYR OH : rot -94:sc= 0.696 USER MOD Single : A 106 ASN : amide:sc= -0.368 X(o=-0.37,f=0.0062) USER MOD ----------------------------------------------------------------- ATOM 195 N LYS A 77 -1.624 0.758 -13.696 1.00 0.00 N ATOM 196 CA LYS A 77 -0.212 1.093 -13.548 1.00 0.00 C ATOM 197 C LYS A 77 0.167 1.214 -12.076 1.00 0.00 C ATOM 198 O LYS A 77 -0.667 1.545 -11.234 1.00 0.00 O ATOM 199 CB LYS A 77 0.101 2.404 -14.273 1.00 0.00 C ATOM 200 CG LYS A 77 0.127 2.271 -15.787 1.00 0.00 C ATOM 201 CD LYS A 77 0.734 3.501 -16.445 1.00 0.00 C ATOM 202 CE LYS A 77 1.776 3.122 -17.487 1.00 0.00 C ATOM 203 NZ LYS A 77 2.325 4.316 -18.185 1.00 0.00 N ATOM 0 HA LYS A 77 0.374 0.289 -13.992 1.00 0.00 H new ATOM 0 HB2 LYS A 77 -0.644 3.150 -13.995 1.00 0.00 H new ATOM 0 HB3 LYS A 77 1.067 2.776 -13.933 1.00 0.00 H new ATOM 0 HG2 LYS A 77 0.701 1.387 -16.066 1.00 0.00 H new ATOM 0 HG3 LYS A 77 -0.887 2.122 -16.158 1.00 0.00 H new ATOM 0 HD2 LYS A 77 -0.054 4.089 -16.915 1.00 0.00 H new ATOM 0 HD3 LYS A 77 1.192 4.133 -15.684 1.00 0.00 H new ATOM 0 HE2 LYS A 77 2.589 2.578 -17.006 1.00 0.00 H new ATOM 0 HE3 LYS A 77 1.329 2.448 -18.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 3.031 4.014 -18.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 1.554 4.822 -18.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 2.774 4.948 -17.491 1.00 0.00 H new ATOM 217 N PHE A 78 1.434 0.945 -11.772 1.00 0.00 N ATOM 218 CA PHE A 78 1.925 1.029 -10.402 1.00 0.00 C ATOM 219 C PHE A 78 3.170 1.910 -10.325 1.00 0.00 C ATOM 220 O PHE A 78 3.600 2.479 -11.329 1.00 0.00 O ATOM 221 CB PHE A 78 2.227 -0.372 -9.854 1.00 0.00 C ATOM 222 CG PHE A 78 3.547 -0.939 -10.302 1.00 0.00 C ATOM 223 CD1 PHE A 78 3.776 -1.234 -11.636 1.00 0.00 C ATOM 224 CD2 PHE A 78 4.557 -1.180 -9.383 1.00 0.00 C ATOM 225 CE1 PHE A 78 4.987 -1.757 -12.046 1.00 0.00 C ATOM 226 CE2 PHE A 78 5.770 -1.703 -9.788 1.00 0.00 C ATOM 227 CZ PHE A 78 5.986 -1.992 -11.121 1.00 0.00 C ATOM 0 H PHE A 78 2.138 0.667 -12.456 1.00 0.00 H new ATOM 0 HA PHE A 78 1.147 1.483 -9.789 1.00 0.00 H new ATOM 0 HB2 PHE A 78 2.211 -0.335 -8.765 1.00 0.00 H new ATOM 0 HB3 PHE A 78 1.430 -1.049 -10.161 1.00 0.00 H new ATOM 0 HD1 PHE A 78 2.999 -1.053 -12.364 1.00 0.00 H new ATOM 0 HD2 PHE A 78 4.394 -0.956 -8.339 1.00 0.00 H new ATOM 0 HE1 PHE A 78 5.153 -1.982 -13.089 1.00 0.00 H new ATOM 0 HE2 PHE A 78 6.549 -1.886 -9.062 1.00 0.00 H new ATOM 0 HZ PHE A 78 6.934 -2.401 -11.440 1.00 0.00 H new ATOM 237 N TYR A 79 3.743 2.019 -9.133 1.00 0.00 N ATOM 238 CA TYR A 79 4.937 2.832 -8.935 1.00 0.00 C ATOM 239 C TYR A 79 6.117 1.975 -8.493 1.00 0.00 C ATOM 240 O TYR A 79 6.084 1.351 -7.432 1.00 0.00 O ATOM 241 CB TYR A 79 4.673 3.926 -7.899 1.00 0.00 C ATOM 242 CG TYR A 79 5.586 5.124 -8.040 1.00 0.00 C ATOM 243 CD1 TYR A 79 6.968 4.976 -7.999 1.00 0.00 C ATOM 244 CD2 TYR A 79 5.069 6.400 -8.217 1.00 0.00 C ATOM 245 CE1 TYR A 79 7.806 6.067 -8.129 1.00 0.00 C ATOM 246 CE2 TYR A 79 5.900 7.497 -8.348 1.00 0.00 C ATOM 247 CZ TYR A 79 7.268 7.324 -8.304 1.00 0.00 C ATOM 248 OH TYR A 79 8.099 8.414 -8.435 1.00 0.00 O ATOM 0 H TYR A 79 3.402 1.556 -8.291 1.00 0.00 H new ATOM 0 HA TYR A 79 5.186 3.296 -9.889 1.00 0.00 H new ATOM 0 HB2 TYR A 79 3.638 4.256 -7.986 1.00 0.00 H new ATOM 0 HB3 TYR A 79 4.790 3.505 -6.900 1.00 0.00 H new ATOM 0 HD1 TYR A 79 7.393 3.993 -7.863 1.00 0.00 H new ATOM 0 HD2 TYR A 79 3.998 6.538 -8.253 1.00 0.00 H new ATOM 0 HE1 TYR A 79 8.877 5.935 -8.094 1.00 0.00 H new ATOM 0 HE2 TYR A 79 5.481 8.483 -8.484 1.00 0.00 H new ATOM 0 HH TYR A 79 8.628 8.325 -9.255 1.00 0.00 H new ATOM 258 N ASP A 80 7.164 1.958 -9.311 1.00 0.00 N ATOM 259 CA ASP A 80 8.363 1.186 -9.007 1.00 0.00 C ATOM 260 C ASP A 80 9.468 2.102 -8.489 1.00 0.00 C ATOM 261 O ASP A 80 10.168 2.749 -9.269 1.00 0.00 O ATOM 262 CB ASP A 80 8.837 0.431 -10.250 1.00 0.00 C ATOM 263 CG ASP A 80 9.512 -0.883 -9.908 1.00 0.00 C ATOM 264 OD1 ASP A 80 9.251 -1.417 -8.810 1.00 0.00 O ATOM 265 OD2 ASP A 80 10.301 -1.379 -10.739 1.00 0.00 O ATOM 0 H ASP A 80 7.206 2.471 -10.191 1.00 0.00 H new ATOM 0 HA ASP A 80 8.122 0.461 -8.230 1.00 0.00 H new ATOM 0 HB2 ASP A 80 7.985 0.239 -10.902 1.00 0.00 H new ATOM 0 HB3 ASP A 80 9.531 1.058 -10.809 1.00 0.00 H new ATOM 270 N HIS A 81 9.610 2.161 -7.167 1.00 0.00 N ATOM 271 CA HIS A 81 10.618 3.007 -6.533 1.00 0.00 C ATOM 272 C HIS A 81 11.985 2.852 -7.199 1.00 0.00 C ATOM 273 O HIS A 81 12.643 3.842 -7.518 1.00 0.00 O ATOM 274 CB HIS A 81 10.724 2.682 -5.043 1.00 0.00 C ATOM 275 CG HIS A 81 11.212 1.294 -4.764 1.00 0.00 C ATOM 276 ND1 HIS A 81 12.391 1.030 -4.097 1.00 0.00 N ATOM 277 CD2 HIS A 81 10.674 0.088 -5.064 1.00 0.00 C ATOM 278 CE1 HIS A 81 12.556 -0.277 -4.001 1.00 0.00 C ATOM 279 NE2 HIS A 81 11.529 -0.870 -4.579 1.00 0.00 N ATOM 0 H HIS A 81 9.037 1.630 -6.511 1.00 0.00 H new ATOM 0 HA HIS A 81 10.301 4.043 -6.655 1.00 0.00 H new ATOM 0 HB2 HIS A 81 11.398 3.397 -4.571 1.00 0.00 H new ATOM 0 HB3 HIS A 81 9.746 2.814 -4.581 1.00 0.00 H new ATOM 0 HD2 HIS A 81 9.746 -0.087 -5.587 1.00 0.00 H new ATOM 0 HE1 HIS A 81 13.390 -0.776 -3.529 1.00 0.00 H new ATOM 0 HE2 HIS A 81 11.392 -1.878 -4.653 1.00 0.00 H new ATOM 288 N LEU A 82 12.408 1.607 -7.408 1.00 0.00 N ATOM 289 CA LEU A 82 13.699 1.337 -8.038 1.00 0.00 C ATOM 290 C LEU A 82 13.830 2.095 -9.357 1.00 0.00 C ATOM 291 O LEU A 82 14.937 2.394 -9.807 1.00 0.00 O ATOM 292 CB LEU A 82 13.877 -0.165 -8.278 1.00 0.00 C ATOM 293 CG LEU A 82 12.607 -0.916 -8.689 1.00 0.00 C ATOM 294 CD1 LEU A 82 12.875 -1.797 -9.900 1.00 0.00 C ATOM 295 CD2 LEU A 82 12.080 -1.746 -7.528 1.00 0.00 C ATOM 0 H LEU A 82 11.879 0.773 -7.152 1.00 0.00 H new ATOM 0 HA LEU A 82 14.481 1.681 -7.361 1.00 0.00 H new ATOM 0 HB2 LEU A 82 14.630 -0.306 -9.054 1.00 0.00 H new ATOM 0 HB3 LEU A 82 14.269 -0.618 -7.367 1.00 0.00 H new ATOM 0 HG LEU A 82 11.847 -0.184 -8.961 1.00 0.00 H new ATOM 0 HD11 LEU A 82 11.961 -2.322 -10.177 1.00 0.00 H new ATOM 0 HD12 LEU A 82 13.205 -1.178 -10.734 1.00 0.00 H new ATOM 0 HD13 LEU A 82 13.651 -2.523 -9.657 1.00 0.00 H new ATOM 0 HD21 LEU A 82 11.177 -2.273 -7.838 1.00 0.00 H new ATOM 0 HD22 LEU A 82 12.837 -2.470 -7.225 1.00 0.00 H new ATOM 0 HD23 LEU A 82 11.848 -1.091 -6.688 1.00 0.00 H new ATOM 307 N LEU A 83 12.692 2.408 -9.968 1.00 0.00 N ATOM 308 CA LEU A 83 12.670 3.136 -11.231 1.00 0.00 C ATOM 309 C LEU A 83 12.265 4.591 -11.011 1.00 0.00 C ATOM 310 O LEU A 83 12.543 5.454 -11.841 1.00 0.00 O ATOM 311 CB LEU A 83 11.694 2.474 -12.202 1.00 0.00 C ATOM 312 CG LEU A 83 12.140 1.113 -12.744 1.00 0.00 C ATOM 313 CD1 LEU A 83 11.179 0.621 -13.818 1.00 0.00 C ATOM 314 CD2 LEU A 83 13.558 1.195 -13.290 1.00 0.00 C ATOM 0 H LEU A 83 11.769 2.167 -9.607 1.00 0.00 H new ATOM 0 HA LEU A 83 13.674 3.113 -11.654 1.00 0.00 H new ATOM 0 HB2 LEU A 83 10.734 2.351 -11.701 1.00 0.00 H new ATOM 0 HB3 LEU A 83 11.530 3.147 -13.044 1.00 0.00 H new ATOM 0 HG LEU A 83 12.129 0.396 -11.923 1.00 0.00 H new ATOM 0 HD11 LEU A 83 11.514 -0.347 -14.190 1.00 0.00 H new ATOM 0 HD12 LEU A 83 10.180 0.521 -13.394 1.00 0.00 H new ATOM 0 HD13 LEU A 83 11.155 1.337 -14.640 1.00 0.00 H new ATOM 0 HD21 LEU A 83 13.858 0.219 -13.671 1.00 0.00 H new ATOM 0 HD22 LEU A 83 13.595 1.927 -14.097 1.00 0.00 H new ATOM 0 HD23 LEU A 83 14.238 1.498 -12.494 1.00 0.00 H new ATOM 326 N ARG A 84 11.596 4.844 -9.888 1.00 0.00 N ATOM 327 CA ARG A 84 11.131 6.182 -9.535 1.00 0.00 C ATOM 328 C ARG A 84 10.093 6.694 -10.535 1.00 0.00 C ATOM 329 O ARG A 84 9.802 7.889 -10.582 1.00 0.00 O ATOM 330 CB ARG A 84 12.309 7.162 -9.414 1.00 0.00 C ATOM 331 CG ARG A 84 12.695 7.865 -10.709 1.00 0.00 C ATOM 332 CD ARG A 84 14.120 7.535 -11.115 1.00 0.00 C ATOM 333 NE ARG A 84 14.993 8.704 -11.053 1.00 0.00 N ATOM 334 CZ ARG A 84 16.207 8.754 -11.595 1.00 0.00 C ATOM 335 NH1 ARG A 84 16.698 7.701 -12.237 1.00 0.00 N ATOM 336 NH2 ARG A 84 16.934 9.859 -11.493 1.00 0.00 N ATOM 0 H ARG A 84 11.362 4.129 -9.199 1.00 0.00 H new ATOM 0 HA ARG A 84 10.647 6.116 -8.561 1.00 0.00 H new ATOM 0 HB2 ARG A 84 12.059 7.917 -8.668 1.00 0.00 H new ATOM 0 HB3 ARG A 84 13.177 6.619 -9.040 1.00 0.00 H new ATOM 0 HG2 ARG A 84 12.011 7.568 -11.504 1.00 0.00 H new ATOM 0 HG3 ARG A 84 12.591 8.943 -10.585 1.00 0.00 H new ATOM 0 HD2 ARG A 84 14.512 6.756 -10.461 1.00 0.00 H new ATOM 0 HD3 ARG A 84 14.124 7.133 -12.128 1.00 0.00 H new ATOM 0 HE ARG A 84 14.652 9.532 -10.565 1.00 0.00 H new ATOM 0 HH11 ARG A 84 16.144 6.848 -12.317 1.00 0.00 H new ATOM 0 HH12 ARG A 84 17.629 7.745 -12.651 1.00 0.00 H new ATOM 0 HH21 ARG A 84 16.562 10.670 -10.999 1.00 0.00 H new ATOM 0 HH22 ARG A 84 17.865 9.897 -11.909 1.00 0.00 H new ATOM 350 N ASP A 85 9.537 5.783 -11.330 1.00 0.00 N ATOM 351 CA ASP A 85 8.531 6.146 -12.321 1.00 0.00 C ATOM 352 C ASP A 85 7.282 5.288 -12.156 1.00 0.00 C ATOM 353 O ASP A 85 7.215 4.436 -11.271 1.00 0.00 O ATOM 354 CB ASP A 85 9.095 5.982 -13.734 1.00 0.00 C ATOM 355 CG ASP A 85 9.913 7.180 -14.173 1.00 0.00 C ATOM 356 OD1 ASP A 85 10.976 7.428 -13.564 1.00 0.00 O ATOM 357 OD2 ASP A 85 9.492 7.870 -15.124 1.00 0.00 O ATOM 0 H ASP A 85 9.767 4.789 -11.306 1.00 0.00 H new ATOM 0 HA ASP A 85 8.259 7.190 -12.167 1.00 0.00 H new ATOM 0 HB2 ASP A 85 9.717 5.087 -13.772 1.00 0.00 H new ATOM 0 HB3 ASP A 85 8.274 5.830 -14.435 1.00 0.00 H new ATOM 362 N CYS A 86 6.295 5.514 -13.016 1.00 0.00 N ATOM 363 CA CYS A 86 5.052 4.755 -12.963 1.00 0.00 C ATOM 364 C CYS A 86 5.010 3.714 -14.075 1.00 0.00 C ATOM 365 O CYS A 86 4.748 4.036 -15.233 1.00 0.00 O ATOM 366 CB CYS A 86 3.849 5.692 -13.072 1.00 0.00 C ATOM 367 SG CYS A 86 3.892 6.794 -14.522 1.00 0.00 S ATOM 0 H CYS A 86 6.332 6.215 -13.756 1.00 0.00 H new ATOM 0 HA CYS A 86 5.008 4.239 -12.004 1.00 0.00 H new ATOM 0 HB2 CYS A 86 2.939 5.094 -13.111 1.00 0.00 H new ATOM 0 HB3 CYS A 86 3.793 6.300 -12.169 1.00 0.00 H new ATOM 0 HG CYS A 86 4.335 6.137 -15.553 1.00 0.00 H new ATOM 372 N ILE A 87 5.276 2.464 -13.712 1.00 0.00 N ATOM 373 CA ILE A 87 5.277 1.370 -14.673 1.00 0.00 C ATOM 374 C ILE A 87 3.935 0.643 -14.680 1.00 0.00 C ATOM 375 O ILE A 87 3.171 0.726 -13.720 1.00 0.00 O ATOM 376 CB ILE A 87 6.401 0.360 -14.366 1.00 0.00 C ATOM 377 CG1 ILE A 87 7.748 1.076 -14.246 1.00 0.00 C ATOM 378 CG2 ILE A 87 6.466 -0.712 -15.443 1.00 0.00 C ATOM 379 CD1 ILE A 87 7.915 1.845 -12.953 1.00 0.00 C ATOM 0 H ILE A 87 5.494 2.184 -12.756 1.00 0.00 H new ATOM 0 HA ILE A 87 5.451 1.807 -15.656 1.00 0.00 H new ATOM 0 HB ILE A 87 6.178 -0.121 -13.413 1.00 0.00 H new ATOM 0 HG12 ILE A 87 8.549 0.341 -14.327 1.00 0.00 H new ATOM 0 HG13 ILE A 87 7.860 1.763 -15.084 1.00 0.00 H new ATOM 0 HG21 ILE A 87 7.265 -1.415 -15.209 1.00 0.00 H new ATOM 0 HG22 ILE A 87 5.515 -1.244 -15.485 1.00 0.00 H new ATOM 0 HG23 ILE A 87 6.664 -0.246 -16.408 1.00 0.00 H new ATOM 0 HD11 ILE A 87 8.893 2.326 -12.939 1.00 0.00 H new ATOM 0 HD12 ILE A 87 7.136 2.604 -12.878 1.00 0.00 H new ATOM 0 HD13 ILE A 87 7.836 1.160 -12.109 1.00 0.00 H new ATOM 391 N SER A 88 3.656 -0.066 -15.770 1.00 0.00 N ATOM 392 CA SER A 88 2.405 -0.805 -15.901 1.00 0.00 C ATOM 393 C SER A 88 2.488 -2.156 -15.197 1.00 0.00 C ATOM 394 O SER A 88 3.573 -2.616 -14.840 1.00 0.00 O ATOM 395 CB SER A 88 2.060 -1.006 -17.377 1.00 0.00 C ATOM 396 OG SER A 88 3.225 -0.962 -18.184 1.00 0.00 O ATOM 0 H SER A 88 4.279 -0.144 -16.574 1.00 0.00 H new ATOM 0 HA SER A 88 1.618 -0.220 -15.426 1.00 0.00 H new ATOM 0 HB2 SER A 88 1.558 -1.965 -17.509 1.00 0.00 H new ATOM 0 HB3 SER A 88 1.361 -0.234 -17.699 1.00 0.00 H new ATOM 0 HG SER A 88 2.978 -1.095 -19.123 1.00 0.00 H new ATOM 402 N CYS A 89 1.334 -2.785 -14.998 1.00 0.00 N ATOM 403 CA CYS A 89 1.273 -4.084 -14.336 1.00 0.00 C ATOM 404 C CYS A 89 1.077 -5.204 -15.352 1.00 0.00 C ATOM 405 O CYS A 89 1.640 -6.290 -15.210 1.00 0.00 O ATOM 406 CB CYS A 89 0.133 -4.105 -13.317 1.00 0.00 C ATOM 407 SG CYS A 89 0.377 -2.991 -11.896 1.00 0.00 S ATOM 0 H CYS A 89 0.428 -2.416 -15.286 1.00 0.00 H new ATOM 0 HA CYS A 89 2.220 -4.245 -13.820 1.00 0.00 H new ATOM 0 HB2 CYS A 89 -0.794 -3.834 -13.821 1.00 0.00 H new ATOM 0 HB3 CYS A 89 0.009 -5.123 -12.948 1.00 0.00 H new ATOM 412 N ALA A 90 0.273 -4.935 -16.376 1.00 0.00 N ATOM 413 CA ALA A 90 -0.003 -5.920 -17.416 1.00 0.00 C ATOM 414 C ALA A 90 1.287 -6.449 -18.035 1.00 0.00 C ATOM 415 O ALA A 90 1.426 -7.648 -18.278 1.00 0.00 O ATOM 416 CB ALA A 90 -0.899 -5.317 -18.488 1.00 0.00 C ATOM 0 H ALA A 90 -0.200 -4.041 -16.508 1.00 0.00 H new ATOM 0 HA ALA A 90 -0.521 -6.761 -16.955 1.00 0.00 H new ATOM 0 HB1 ALA A 90 -1.097 -6.062 -19.258 1.00 0.00 H new ATOM 0 HB2 ALA A 90 -1.840 -5.000 -18.039 1.00 0.00 H new ATOM 0 HB3 ALA A 90 -0.402 -4.456 -18.936 1.00 0.00 H new ATOM 422 N SER A 91 2.227 -5.546 -18.291 1.00 0.00 N ATOM 423 CA SER A 91 3.506 -5.922 -18.883 1.00 0.00 C ATOM 424 C SER A 91 4.315 -6.813 -17.943 1.00 0.00 C ATOM 425 O SER A 91 5.275 -7.458 -18.363 1.00 0.00 O ATOM 426 CB SER A 91 4.313 -4.670 -19.234 1.00 0.00 C ATOM 427 OG SER A 91 4.430 -3.808 -18.116 1.00 0.00 O ATOM 0 H SER A 91 2.128 -4.549 -18.098 1.00 0.00 H new ATOM 0 HA SER A 91 3.299 -6.487 -19.792 1.00 0.00 H new ATOM 0 HB2 SER A 91 5.306 -4.959 -19.580 1.00 0.00 H new ATOM 0 HB3 SER A 91 3.830 -4.141 -20.056 1.00 0.00 H new ATOM 0 HG SER A 91 3.994 -2.953 -18.315 1.00 0.00 H new ATOM 433 N ILE A 92 3.928 -6.844 -16.669 1.00 0.00 N ATOM 434 CA ILE A 92 4.628 -7.657 -15.681 1.00 0.00 C ATOM 435 C ILE A 92 3.710 -8.712 -15.070 1.00 0.00 C ATOM 436 O ILE A 92 3.946 -9.177 -13.955 1.00 0.00 O ATOM 437 CB ILE A 92 5.207 -6.784 -14.551 1.00 0.00 C ATOM 438 CG1 ILE A 92 4.134 -5.843 -14.003 1.00 0.00 C ATOM 439 CG2 ILE A 92 6.408 -5.996 -15.051 1.00 0.00 C ATOM 440 CD1 ILE A 92 4.625 -4.953 -12.883 1.00 0.00 C ATOM 0 H ILE A 92 3.137 -6.317 -16.299 1.00 0.00 H new ATOM 0 HA ILE A 92 5.442 -8.156 -16.207 1.00 0.00 H new ATOM 0 HB ILE A 92 5.538 -7.436 -13.742 1.00 0.00 H new ATOM 0 HG12 ILE A 92 3.761 -5.219 -14.815 1.00 0.00 H new ATOM 0 HG13 ILE A 92 3.292 -6.435 -13.643 1.00 0.00 H new ATOM 0 HG21 ILE A 92 6.805 -5.385 -14.241 1.00 0.00 H new ATOM 0 HG22 ILE A 92 7.178 -6.686 -15.396 1.00 0.00 H new ATOM 0 HG23 ILE A 92 6.103 -5.352 -15.876 1.00 0.00 H new ATOM 0 HD11 ILE A 92 3.811 -4.313 -12.544 1.00 0.00 H new ATOM 0 HD12 ILE A 92 4.972 -5.570 -12.054 1.00 0.00 H new ATOM 0 HD13 ILE A 92 5.447 -4.335 -13.243 1.00 0.00 H new ATOM 452 N CYS A 93 2.668 -9.093 -15.802 1.00 0.00 N ATOM 453 CA CYS A 93 1.729 -10.100 -15.318 1.00 0.00 C ATOM 454 C CYS A 93 2.433 -11.434 -15.092 1.00 0.00 C ATOM 455 O CYS A 93 3.019 -12.004 -16.012 1.00 0.00 O ATOM 456 CB CYS A 93 0.569 -10.273 -16.301 1.00 0.00 C ATOM 457 SG CYS A 93 -0.858 -9.196 -15.952 1.00 0.00 S ATOM 0 H CYS A 93 2.453 -8.722 -16.728 1.00 0.00 H new ATOM 0 HA CYS A 93 1.328 -9.756 -14.364 1.00 0.00 H new ATOM 0 HB2 CYS A 93 0.927 -10.070 -17.310 1.00 0.00 H new ATOM 0 HB3 CYS A 93 0.241 -11.312 -16.282 1.00 0.00 H new ATOM 462 N GLY A 94 2.372 -11.922 -13.858 1.00 0.00 N ATOM 463 CA GLY A 94 3.009 -13.181 -13.522 1.00 0.00 C ATOM 464 C GLY A 94 4.244 -12.988 -12.664 1.00 0.00 C ATOM 465 O GLY A 94 4.525 -13.793 -11.775 1.00 0.00 O ATOM 0 H GLY A 94 1.891 -11.466 -13.082 1.00 0.00 H new ATOM 0 HA2 GLY A 94 2.298 -13.816 -12.994 1.00 0.00 H new ATOM 0 HA3 GLY A 94 3.284 -13.703 -14.439 1.00 0.00 H new ATOM 469 N GLN A 95 4.982 -11.914 -12.928 1.00 0.00 N ATOM 470 CA GLN A 95 6.194 -11.610 -12.175 1.00 0.00 C ATOM 471 C GLN A 95 6.200 -10.149 -11.730 1.00 0.00 C ATOM 472 O GLN A 95 7.100 -9.386 -12.081 1.00 0.00 O ATOM 473 CB GLN A 95 7.437 -11.906 -13.018 1.00 0.00 C ATOM 474 CG GLN A 95 7.399 -13.258 -13.711 1.00 0.00 C ATOM 475 CD GLN A 95 7.977 -13.211 -15.112 1.00 0.00 C ATOM 476 OE1 GLN A 95 8.834 -14.019 -15.470 1.00 0.00 O ATOM 477 NE2 GLN A 95 7.508 -12.261 -15.914 1.00 0.00 N ATOM 0 H GLN A 95 4.761 -11.238 -13.659 1.00 0.00 H new ATOM 0 HA GLN A 95 6.211 -12.244 -11.289 1.00 0.00 H new ATOM 0 HB2 GLN A 95 7.549 -11.125 -13.770 1.00 0.00 H new ATOM 0 HB3 GLN A 95 8.318 -11.861 -12.378 1.00 0.00 H new ATOM 0 HG2 GLN A 95 7.955 -13.983 -13.116 1.00 0.00 H new ATOM 0 HG3 GLN A 95 6.368 -13.609 -13.759 1.00 0.00 H new ATOM 0 HE21 GLN A 95 6.797 -11.612 -15.575 1.00 0.00 H new ATOM 0 HE22 GLN A 95 7.859 -12.180 -16.868 1.00 0.00 H new ATOM 486 N HIS A 96 5.187 -9.769 -10.959 1.00 0.00 N ATOM 487 CA HIS A 96 5.070 -8.399 -10.469 1.00 0.00 C ATOM 488 C HIS A 96 4.838 -8.377 -8.960 1.00 0.00 C ATOM 489 O HIS A 96 4.358 -9.353 -8.384 1.00 0.00 O ATOM 490 CB HIS A 96 3.922 -7.682 -11.180 1.00 0.00 C ATOM 491 CG HIS A 96 2.610 -8.388 -11.046 1.00 0.00 C ATOM 492 ND1 HIS A 96 2.164 -9.326 -11.952 1.00 0.00 N ATOM 493 CD2 HIS A 96 1.646 -8.295 -10.100 1.00 0.00 C ATOM 494 CE1 HIS A 96 0.984 -9.778 -11.570 1.00 0.00 C ATOM 495 NE2 HIS A 96 0.648 -9.169 -10.449 1.00 0.00 N ATOM 0 H HIS A 96 4.435 -10.390 -10.660 1.00 0.00 H new ATOM 0 HA HIS A 96 6.005 -7.881 -10.682 1.00 0.00 H new ATOM 0 HB2 HIS A 96 3.827 -6.674 -10.777 1.00 0.00 H new ATOM 0 HB3 HIS A 96 4.166 -7.580 -12.238 1.00 0.00 H new ATOM 0 HD1 HIS A 96 2.667 -9.624 -12.787 1.00 0.00 H new ATOM 0 HD2 HIS A 96 1.660 -7.652 -9.232 1.00 0.00 H new ATOM 0 HE1 HIS A 96 0.394 -10.520 -12.087 1.00 0.00 H new ATOM 504 N PRO A 97 5.173 -7.255 -8.298 1.00 0.00 N ATOM 505 CA PRO A 97 4.995 -7.109 -6.850 1.00 0.00 C ATOM 506 C PRO A 97 3.532 -7.230 -6.433 1.00 0.00 C ATOM 507 O PRO A 97 2.661 -7.488 -7.263 1.00 0.00 O ATOM 508 CB PRO A 97 5.522 -5.700 -6.555 1.00 0.00 C ATOM 509 CG PRO A 97 5.497 -4.992 -7.867 1.00 0.00 C ATOM 510 CD PRO A 97 5.747 -6.044 -8.907 1.00 0.00 C ATOM 0 HA PRO A 97 5.517 -7.891 -6.298 1.00 0.00 H new ATOM 0 HB2 PRO A 97 4.897 -5.191 -5.821 1.00 0.00 H new ATOM 0 HB3 PRO A 97 6.531 -5.735 -6.145 1.00 0.00 H new ATOM 0 HG2 PRO A 97 4.536 -4.503 -8.029 1.00 0.00 H new ATOM 0 HG3 PRO A 97 6.260 -4.215 -7.906 1.00 0.00 H new ATOM 0 HD2 PRO A 97 5.263 -5.800 -9.853 1.00 0.00 H new ATOM 0 HD3 PRO A 97 6.811 -6.162 -9.114 1.00 0.00 H new ATOM 518 N LYS A 98 3.272 -7.046 -5.143 1.00 0.00 N ATOM 519 CA LYS A 98 1.914 -7.139 -4.617 1.00 0.00 C ATOM 520 C LYS A 98 1.039 -6.012 -5.155 1.00 0.00 C ATOM 521 O LYS A 98 -0.138 -6.217 -5.453 1.00 0.00 O ATOM 522 CB LYS A 98 1.933 -7.094 -3.089 1.00 0.00 C ATOM 523 CG LYS A 98 0.666 -7.641 -2.450 1.00 0.00 C ATOM 524 CD LYS A 98 -0.397 -6.564 -2.304 1.00 0.00 C ATOM 525 CE LYS A 98 0.030 -5.485 -1.323 1.00 0.00 C ATOM 526 NZ LYS A 98 -0.233 -4.117 -1.851 1.00 0.00 N ATOM 0 H LYS A 98 3.982 -6.832 -4.443 1.00 0.00 H new ATOM 0 HA LYS A 98 1.492 -8.089 -4.944 1.00 0.00 H new ATOM 0 HB2 LYS A 98 2.788 -7.665 -2.727 1.00 0.00 H new ATOM 0 HB3 LYS A 98 2.078 -6.063 -2.766 1.00 0.00 H new ATOM 0 HG2 LYS A 98 0.276 -8.458 -3.056 1.00 0.00 H new ATOM 0 HG3 LYS A 98 0.902 -8.056 -1.470 1.00 0.00 H new ATOM 0 HD2 LYS A 98 -0.596 -6.114 -3.277 1.00 0.00 H new ATOM 0 HD3 LYS A 98 -1.329 -7.016 -1.965 1.00 0.00 H new ATOM 0 HE2 LYS A 98 -0.503 -5.619 -0.382 1.00 0.00 H new ATOM 0 HE3 LYS A 98 1.093 -5.592 -1.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 98 0.072 -3.410 -1.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 98 0.295 -3.979 -2.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 98 -1.251 -4.005 -2.034 1.00 0.00 H new ATOM 540 N GLN A 99 1.616 -4.821 -5.275 1.00 0.00 N ATOM 541 CA GLN A 99 0.884 -3.659 -5.774 1.00 0.00 C ATOM 542 C GLN A 99 0.186 -3.974 -7.094 1.00 0.00 C ATOM 543 O GLN A 99 -0.920 -3.499 -7.351 1.00 0.00 O ATOM 544 CB GLN A 99 1.828 -2.469 -5.953 1.00 0.00 C ATOM 545 CG GLN A 99 3.149 -2.829 -6.613 1.00 0.00 C ATOM 546 CD GLN A 99 4.349 -2.338 -5.825 1.00 0.00 C ATOM 547 OE1 GLN A 99 5.199 -1.620 -6.349 1.00 0.00 O ATOM 548 NE2 GLN A 99 4.422 -2.725 -4.556 1.00 0.00 N ATOM 0 H GLN A 99 2.589 -4.633 -5.034 1.00 0.00 H new ATOM 0 HA GLN A 99 0.123 -3.402 -5.037 1.00 0.00 H new ATOM 0 HB2 GLN A 99 1.329 -1.708 -6.552 1.00 0.00 H new ATOM 0 HB3 GLN A 99 2.029 -2.026 -4.977 1.00 0.00 H new ATOM 0 HG2 GLN A 99 3.211 -3.911 -6.726 1.00 0.00 H new ATOM 0 HG3 GLN A 99 3.178 -2.402 -7.615 1.00 0.00 H new ATOM 0 HE21 GLN A 99 3.694 -3.321 -4.162 1.00 0.00 H new ATOM 0 HE22 GLN A 99 5.206 -2.426 -3.976 1.00 0.00 H new ATOM 557 N CYS A 100 0.837 -4.782 -7.925 1.00 0.00 N ATOM 558 CA CYS A 100 0.275 -5.166 -9.216 1.00 0.00 C ATOM 559 C CYS A 100 -0.522 -6.466 -9.102 1.00 0.00 C ATOM 560 O CYS A 100 -0.858 -7.086 -10.112 1.00 0.00 O ATOM 561 CB CYS A 100 1.390 -5.330 -10.250 1.00 0.00 C ATOM 562 SG CYS A 100 1.999 -3.762 -10.949 1.00 0.00 S ATOM 0 H CYS A 100 1.754 -5.184 -7.728 1.00 0.00 H new ATOM 0 HA CYS A 100 -0.401 -4.374 -9.539 1.00 0.00 H new ATOM 0 HB2 CYS A 100 2.225 -5.857 -9.787 1.00 0.00 H new ATOM 0 HB3 CYS A 100 1.027 -5.960 -11.062 1.00 0.00 H new ATOM 567 N ALA A 101 -0.818 -6.876 -7.870 1.00 0.00 N ATOM 568 CA ALA A 101 -1.570 -8.102 -7.631 1.00 0.00 C ATOM 569 C ALA A 101 -3.023 -7.968 -8.079 1.00 0.00 C ATOM 570 O ALA A 101 -3.729 -8.964 -8.230 1.00 0.00 O ATOM 571 CB ALA A 101 -1.506 -8.477 -6.158 1.00 0.00 C ATOM 0 H ALA A 101 -0.548 -6.376 -7.023 1.00 0.00 H new ATOM 0 HA ALA A 101 -1.113 -8.894 -8.224 1.00 0.00 H new ATOM 0 HB1 ALA A 101 -2.071 -9.394 -5.991 1.00 0.00 H new ATOM 0 HB2 ALA A 101 -0.467 -8.633 -5.867 1.00 0.00 H new ATOM 0 HB3 ALA A 101 -1.934 -7.673 -5.559 1.00 0.00 H new ATOM 577 N TYR A 102 -3.469 -6.732 -8.288 1.00 0.00 N ATOM 578 CA TYR A 102 -4.842 -6.479 -8.713 1.00 0.00 C ATOM 579 C TYR A 102 -5.019 -6.709 -10.215 1.00 0.00 C ATOM 580 O TYR A 102 -6.118 -6.550 -10.745 1.00 0.00 O ATOM 581 CB TYR A 102 -5.248 -5.047 -8.357 1.00 0.00 C ATOM 582 CG TYR A 102 -4.444 -3.993 -9.083 1.00 0.00 C ATOM 583 CD1 TYR A 102 -4.678 -3.714 -10.424 1.00 0.00 C ATOM 584 CD2 TYR A 102 -3.450 -3.277 -8.429 1.00 0.00 C ATOM 585 CE1 TYR A 102 -3.945 -2.753 -11.092 1.00 0.00 C ATOM 586 CE2 TYR A 102 -2.711 -2.314 -9.090 1.00 0.00 C ATOM 587 CZ TYR A 102 -2.963 -2.055 -10.420 1.00 0.00 C ATOM 588 OH TYR A 102 -2.230 -1.098 -11.083 1.00 0.00 O ATOM 0 H TYR A 102 -2.901 -5.893 -8.170 1.00 0.00 H new ATOM 0 HA TYR A 102 -5.486 -7.183 -8.186 1.00 0.00 H new ATOM 0 HB2 TYR A 102 -6.304 -4.910 -8.588 1.00 0.00 H new ATOM 0 HB3 TYR A 102 -5.135 -4.902 -7.283 1.00 0.00 H new ATOM 0 HD1 TYR A 102 -5.446 -4.258 -10.953 1.00 0.00 H new ATOM 0 HD2 TYR A 102 -3.251 -3.476 -7.386 1.00 0.00 H new ATOM 0 HE1 TYR A 102 -4.139 -2.549 -12.135 1.00 0.00 H new ATOM 0 HE2 TYR A 102 -1.940 -1.767 -8.567 1.00 0.00 H new ATOM 0 HH TYR A 102 -1.400 -1.496 -11.419 1.00 0.00 H new ATOM 598 N PHE A 103 -3.937 -7.077 -10.899 1.00 0.00 N ATOM 599 CA PHE A 103 -3.993 -7.318 -12.336 1.00 0.00 C ATOM 600 C PHE A 103 -3.981 -8.814 -12.644 1.00 0.00 C ATOM 601 O PHE A 103 -4.975 -9.368 -13.111 1.00 0.00 O ATOM 602 CB PHE A 103 -2.819 -6.630 -13.034 1.00 0.00 C ATOM 603 CG PHE A 103 -3.129 -6.191 -14.436 1.00 0.00 C ATOM 604 CD1 PHE A 103 -3.529 -7.110 -15.393 1.00 0.00 C ATOM 605 CD2 PHE A 103 -3.020 -4.858 -14.796 1.00 0.00 C ATOM 606 CE1 PHE A 103 -3.816 -6.706 -16.683 1.00 0.00 C ATOM 607 CE2 PHE A 103 -3.305 -4.449 -16.085 1.00 0.00 C ATOM 608 CZ PHE A 103 -3.704 -5.375 -17.029 1.00 0.00 C ATOM 0 H PHE A 103 -3.016 -7.214 -10.482 1.00 0.00 H new ATOM 0 HA PHE A 103 -4.927 -6.900 -12.712 1.00 0.00 H new ATOM 0 HB2 PHE A 103 -2.517 -5.762 -12.448 1.00 0.00 H new ATOM 0 HB3 PHE A 103 -1.969 -7.312 -13.055 1.00 0.00 H new ATOM 0 HD1 PHE A 103 -3.617 -8.153 -15.128 1.00 0.00 H new ATOM 0 HD2 PHE A 103 -2.709 -4.130 -14.061 1.00 0.00 H new ATOM 0 HE1 PHE A 103 -4.128 -7.432 -17.420 1.00 0.00 H new ATOM 0 HE2 PHE A 103 -3.216 -3.407 -16.354 1.00 0.00 H new ATOM 0 HZ PHE A 103 -3.928 -5.058 -18.037 1.00 0.00 H new ATOM 618 N CYS A 104 -2.849 -9.460 -12.383 1.00 0.00 N ATOM 619 CA CYS A 104 -2.709 -10.891 -12.636 1.00 0.00 C ATOM 620 C CYS A 104 -2.205 -11.618 -11.392 1.00 0.00 C ATOM 621 O CYS A 104 -1.040 -12.007 -11.319 1.00 0.00 O ATOM 622 CB CYS A 104 -1.746 -11.135 -13.799 1.00 0.00 C ATOM 623 SG CYS A 104 -2.319 -10.497 -15.406 1.00 0.00 S ATOM 0 H CYS A 104 -2.016 -9.016 -11.997 1.00 0.00 H new ATOM 0 HA CYS A 104 -3.692 -11.283 -12.895 1.00 0.00 H new ATOM 0 HB2 CYS A 104 -0.787 -10.675 -13.562 1.00 0.00 H new ATOM 0 HB3 CYS A 104 -1.572 -12.207 -13.890 1.00 0.00 H new ATOM 628 N GLU A 105 -3.086 -11.801 -10.415 1.00 0.00 N ATOM 629 CA GLU A 105 -2.717 -12.484 -9.180 1.00 0.00 C ATOM 630 C GLU A 105 -3.939 -13.097 -8.505 1.00 0.00 C ATOM 631 O GLU A 105 -5.034 -13.106 -9.066 1.00 0.00 O ATOM 632 CB GLU A 105 -2.021 -11.511 -8.225 1.00 0.00 C ATOM 633 CG GLU A 105 -0.524 -11.746 -8.103 1.00 0.00 C ATOM 634 CD GLU A 105 -0.196 -13.030 -7.368 1.00 0.00 C ATOM 635 OE1 GLU A 105 -0.437 -14.118 -7.934 1.00 0.00 O ATOM 636 OE2 GLU A 105 0.303 -12.949 -6.225 1.00 0.00 O ATOM 0 H GLU A 105 -4.056 -11.488 -10.453 1.00 0.00 H new ATOM 0 HA GLU A 105 -2.028 -13.290 -9.433 1.00 0.00 H new ATOM 0 HB2 GLU A 105 -2.194 -10.491 -8.569 1.00 0.00 H new ATOM 0 HB3 GLU A 105 -2.476 -11.596 -7.238 1.00 0.00 H new ATOM 0 HG2 GLU A 105 -0.082 -11.778 -9.099 1.00 0.00 H new ATOM 0 HG3 GLU A 105 -0.069 -10.905 -7.580 1.00 0.00 H new ATOM 643 N ASN A 106 -3.740 -13.616 -7.296 1.00 0.00 N ATOM 644 CA ASN A 106 -4.818 -14.240 -6.535 1.00 0.00 C ATOM 645 C ASN A 106 -6.057 -13.348 -6.487 1.00 0.00 C ATOM 646 O ASN A 106 -7.183 -13.838 -6.412 1.00 0.00 O ATOM 647 CB ASN A 106 -4.347 -14.548 -5.112 1.00 0.00 C ATOM 648 CG ASN A 106 -3.811 -13.320 -4.402 1.00 0.00 C ATOM 649 OD1 ASN A 106 -4.551 -12.611 -3.720 1.00 0.00 O ATOM 650 ND2 ASN A 106 -2.517 -13.063 -4.559 1.00 0.00 N ATOM 0 H ASN A 106 -2.837 -13.616 -6.821 1.00 0.00 H new ATOM 0 HA ASN A 106 -5.087 -15.168 -7.039 1.00 0.00 H new ATOM 0 HB2 ASN A 106 -5.177 -14.962 -4.539 1.00 0.00 H new ATOM 0 HB3 ASN A 106 -3.571 -15.312 -5.147 1.00 0.00 H new ATOM 0 HD21 ASN A 106 -2.100 -12.251 -4.105 1.00 0.00 H new ATOM 0 HD22 ASN A 106 -1.941 -13.678 -5.134 1.00 0.00 H new