USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=8 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 77 LYS NZ :NH3+ -107:sc= -1.31 (180deg=-4.44!) USER MOD Set 1.2: A 88 SER OG : rot 180:sc= -0.268 USER MOD Single : A 79 TYR OH : rot 148:sc= -1.57 USER MOD Single : A 81 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 86 CYS SG : rot 180:sc= 0.0915 USER MOD Single : A 91 SER OG : rot 180:sc= 0 USER MOD Single : A 95 GLN : amide:sc= 0 X(o=0,f=0.24) USER MOD Single : A 96 HIS : no HE2:sc= -6.44! C(o=-6.4!,f=-7.3!) USER MOD Single : A 98 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 99 GLN : amide:sc= -0.234 X(o=-0.23,f=0) USER MOD Single : A 102 TYR OH : rot 180:sc= 0 USER MOD Single : A 106 ASN :FLIP amide:sc= -0.455 F(o=-1.3,f=-0.46) USER MOD ----------------------------------------------------------------- ATOM 195 N LYS A 77 -1.684 1.314 -14.055 1.00 0.00 N ATOM 196 CA LYS A 77 -0.263 1.635 -13.996 1.00 0.00 C ATOM 197 C LYS A 77 0.151 1.995 -12.572 1.00 0.00 C ATOM 198 O LYS A 77 -0.696 2.264 -11.720 1.00 0.00 O ATOM 199 CB LYS A 77 0.064 2.793 -14.942 1.00 0.00 C ATOM 200 CG LYS A 77 -0.246 2.496 -16.400 1.00 0.00 C ATOM 201 CD LYS A 77 1.022 2.268 -17.207 1.00 0.00 C ATOM 202 CE LYS A 77 0.707 1.955 -18.660 1.00 0.00 C ATOM 203 NZ LYS A 77 0.027 0.638 -18.813 1.00 0.00 N ATOM 0 HA LYS A 77 0.296 0.753 -14.310 1.00 0.00 H new ATOM 0 HB2 LYS A 77 -0.498 3.674 -14.632 1.00 0.00 H new ATOM 0 HB3 LYS A 77 1.121 3.040 -14.847 1.00 0.00 H new ATOM 0 HG2 LYS A 77 -0.883 1.614 -16.465 1.00 0.00 H new ATOM 0 HG3 LYS A 77 -0.807 3.326 -16.830 1.00 0.00 H new ATOM 0 HD2 LYS A 77 1.653 3.155 -17.153 1.00 0.00 H new ATOM 0 HD3 LYS A 77 1.589 1.446 -16.771 1.00 0.00 H new ATOM 0 HE2 LYS A 77 0.072 2.740 -19.071 1.00 0.00 H new ATOM 0 HE3 LYS A 77 1.630 1.956 -19.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 0.691 -0.050 -19.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 -0.290 0.301 -17.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 -0.795 0.743 -19.442 1.00 0.00 H new ATOM 217 N PHE A 78 1.456 2.001 -12.319 1.00 0.00 N ATOM 218 CA PHE A 78 1.973 2.331 -10.995 1.00 0.00 C ATOM 219 C PHE A 78 3.363 2.954 -11.088 1.00 0.00 C ATOM 220 O PHE A 78 3.948 3.036 -12.168 1.00 0.00 O ATOM 221 CB PHE A 78 2.008 1.079 -10.111 1.00 0.00 C ATOM 222 CG PHE A 78 3.170 0.164 -10.387 1.00 0.00 C ATOM 223 CD1 PHE A 78 3.351 -0.392 -11.644 1.00 0.00 C ATOM 224 CD2 PHE A 78 4.081 -0.138 -9.387 1.00 0.00 C ATOM 225 CE1 PHE A 78 4.418 -1.233 -11.896 1.00 0.00 C ATOM 226 CE2 PHE A 78 5.149 -0.978 -9.635 1.00 0.00 C ATOM 227 CZ PHE A 78 5.318 -1.527 -10.891 1.00 0.00 C ATOM 0 H PHE A 78 2.173 1.782 -13.011 1.00 0.00 H new ATOM 0 HA PHE A 78 1.304 3.063 -10.543 1.00 0.00 H new ATOM 0 HB2 PHE A 78 2.042 1.386 -9.066 1.00 0.00 H new ATOM 0 HB3 PHE A 78 1.081 0.523 -10.250 1.00 0.00 H new ATOM 0 HD1 PHE A 78 2.651 -0.165 -12.434 1.00 0.00 H new ATOM 0 HD2 PHE A 78 3.954 0.288 -8.403 1.00 0.00 H new ATOM 0 HE1 PHE A 78 4.548 -1.660 -12.879 1.00 0.00 H new ATOM 0 HE2 PHE A 78 5.852 -1.205 -8.847 1.00 0.00 H new ATOM 0 HZ PHE A 78 6.152 -2.185 -11.087 1.00 0.00 H new ATOM 237 N TYR A 79 3.886 3.390 -9.946 1.00 0.00 N ATOM 238 CA TYR A 79 5.208 4.005 -9.896 1.00 0.00 C ATOM 239 C TYR A 79 6.161 3.179 -9.039 1.00 0.00 C ATOM 240 O TYR A 79 5.792 2.695 -7.970 1.00 0.00 O ATOM 241 CB TYR A 79 5.113 5.427 -9.340 1.00 0.00 C ATOM 242 CG TYR A 79 6.428 6.175 -9.356 1.00 0.00 C ATOM 243 CD1 TYR A 79 7.464 5.820 -8.498 1.00 0.00 C ATOM 244 CD2 TYR A 79 6.634 7.236 -10.227 1.00 0.00 C ATOM 245 CE1 TYR A 79 8.665 6.504 -8.508 1.00 0.00 C ATOM 246 CE2 TYR A 79 7.832 7.924 -10.245 1.00 0.00 C ATOM 247 CZ TYR A 79 8.844 7.555 -9.384 1.00 0.00 C ATOM 248 OH TYR A 79 10.036 8.241 -9.397 1.00 0.00 O ATOM 0 H TYR A 79 3.415 3.329 -9.043 1.00 0.00 H new ATOM 0 HA TYR A 79 5.600 4.043 -10.913 1.00 0.00 H new ATOM 0 HB2 TYR A 79 4.380 5.987 -9.921 1.00 0.00 H new ATOM 0 HB3 TYR A 79 4.742 5.383 -8.316 1.00 0.00 H new ATOM 0 HD1 TYR A 79 7.328 4.996 -7.813 1.00 0.00 H new ATOM 0 HD2 TYR A 79 5.844 7.529 -10.903 1.00 0.00 H new ATOM 0 HE1 TYR A 79 9.459 6.218 -7.834 1.00 0.00 H new ATOM 0 HE2 TYR A 79 7.975 8.747 -10.930 1.00 0.00 H new ATOM 0 HH TYR A 79 10.220 8.559 -10.305 1.00 0.00 H new ATOM 258 N ASP A 80 7.392 3.027 -9.516 1.00 0.00 N ATOM 259 CA ASP A 80 8.404 2.266 -8.792 1.00 0.00 C ATOM 260 C ASP A 80 9.519 3.186 -8.301 1.00 0.00 C ATOM 261 O ASP A 80 10.049 3.995 -9.061 1.00 0.00 O ATOM 262 CB ASP A 80 8.979 1.165 -9.686 1.00 0.00 C ATOM 263 CG ASP A 80 9.899 0.224 -8.931 1.00 0.00 C ATOM 264 OD1 ASP A 80 9.952 0.316 -7.687 1.00 0.00 O ATOM 265 OD2 ASP A 80 10.567 -0.604 -9.586 1.00 0.00 O ATOM 0 H ASP A 80 7.713 3.421 -10.401 1.00 0.00 H new ATOM 0 HA ASP A 80 7.933 1.803 -7.925 1.00 0.00 H new ATOM 0 HB2 ASP A 80 8.161 0.594 -10.125 1.00 0.00 H new ATOM 0 HB3 ASP A 80 9.528 1.621 -10.510 1.00 0.00 H new ATOM 270 N HIS A 81 9.860 3.063 -7.022 1.00 0.00 N ATOM 271 CA HIS A 81 10.901 3.891 -6.420 1.00 0.00 C ATOM 272 C HIS A 81 12.282 3.542 -6.973 1.00 0.00 C ATOM 273 O HIS A 81 12.960 4.392 -7.550 1.00 0.00 O ATOM 274 CB HIS A 81 10.892 3.726 -4.901 1.00 0.00 C ATOM 275 CG HIS A 81 11.802 4.676 -4.187 1.00 0.00 C ATOM 276 ND1 HIS A 81 11.470 5.990 -3.938 1.00 0.00 N ATOM 277 CD2 HIS A 81 13.037 4.497 -3.664 1.00 0.00 C ATOM 278 CE1 HIS A 81 12.462 6.579 -3.293 1.00 0.00 C ATOM 279 NE2 HIS A 81 13.426 5.693 -3.115 1.00 0.00 N ATOM 0 H HIS A 81 9.430 2.397 -6.381 1.00 0.00 H new ATOM 0 HA HIS A 81 10.688 4.930 -6.673 1.00 0.00 H new ATOM 0 HB2 HIS A 81 9.875 3.867 -4.535 1.00 0.00 H new ATOM 0 HB3 HIS A 81 11.181 2.705 -4.654 1.00 0.00 H new ATOM 0 HD2 HIS A 81 13.611 3.582 -3.676 1.00 0.00 H new ATOM 0 HE1 HIS A 81 12.481 7.608 -2.967 1.00 0.00 H new ATOM 0 HE2 HIS A 81 14.314 5.869 -2.646 1.00 0.00 H new ATOM 288 N LEU A 82 12.697 2.290 -6.790 1.00 0.00 N ATOM 289 CA LEU A 82 14.002 1.837 -7.269 1.00 0.00 C ATOM 290 C LEU A 82 14.233 2.254 -8.720 1.00 0.00 C ATOM 291 O LEU A 82 15.372 2.454 -9.144 1.00 0.00 O ATOM 292 CB LEU A 82 14.122 0.318 -7.137 1.00 0.00 C ATOM 293 CG LEU A 82 12.916 -0.475 -7.648 1.00 0.00 C ATOM 294 CD1 LEU A 82 13.350 -1.507 -8.679 1.00 0.00 C ATOM 295 CD2 LEU A 82 12.188 -1.146 -6.494 1.00 0.00 C ATOM 0 H LEU A 82 12.150 1.572 -6.315 1.00 0.00 H new ATOM 0 HA LEU A 82 14.766 2.310 -6.651 1.00 0.00 H new ATOM 0 HB2 LEU A 82 15.009 -0.009 -7.679 1.00 0.00 H new ATOM 0 HB3 LEU A 82 14.281 0.071 -6.087 1.00 0.00 H new ATOM 0 HG LEU A 82 12.229 0.221 -8.129 1.00 0.00 H new ATOM 0 HD11 LEU A 82 12.478 -2.060 -9.030 1.00 0.00 H new ATOM 0 HD12 LEU A 82 13.823 -1.003 -9.522 1.00 0.00 H new ATOM 0 HD13 LEU A 82 14.060 -2.199 -8.225 1.00 0.00 H new ATOM 0 HD21 LEU A 82 11.334 -1.704 -6.878 1.00 0.00 H new ATOM 0 HD22 LEU A 82 12.867 -1.828 -5.983 1.00 0.00 H new ATOM 0 HD23 LEU A 82 11.840 -0.387 -5.793 1.00 0.00 H new ATOM 307 N LEU A 83 13.148 2.387 -9.473 1.00 0.00 N ATOM 308 CA LEU A 83 13.233 2.784 -10.874 1.00 0.00 C ATOM 309 C LEU A 83 13.009 4.285 -11.026 1.00 0.00 C ATOM 310 O LEU A 83 13.498 4.905 -11.971 1.00 0.00 O ATOM 311 CB LEU A 83 12.206 2.015 -11.706 1.00 0.00 C ATOM 312 CG LEU A 83 12.456 0.509 -11.817 1.00 0.00 C ATOM 313 CD1 LEU A 83 11.471 -0.125 -12.787 1.00 0.00 C ATOM 314 CD2 LEU A 83 13.887 0.234 -12.253 1.00 0.00 C ATOM 0 H LEU A 83 12.198 2.226 -9.137 1.00 0.00 H new ATOM 0 HA LEU A 83 14.233 2.545 -11.235 1.00 0.00 H new ATOM 0 HB2 LEU A 83 11.219 2.173 -11.272 1.00 0.00 H new ATOM 0 HB3 LEU A 83 12.184 2.439 -12.710 1.00 0.00 H new ATOM 0 HG LEU A 83 12.306 0.063 -10.834 1.00 0.00 H new ATOM 0 HD11 LEU A 83 11.664 -1.196 -12.853 1.00 0.00 H new ATOM 0 HD12 LEU A 83 10.454 0.039 -12.432 1.00 0.00 H new ATOM 0 HD13 LEU A 83 11.589 0.326 -13.772 1.00 0.00 H new ATOM 0 HD21 LEU A 83 14.045 -0.842 -12.326 1.00 0.00 H new ATOM 0 HD22 LEU A 83 14.066 0.694 -13.225 1.00 0.00 H new ATOM 0 HD23 LEU A 83 14.577 0.653 -11.521 1.00 0.00 H new ATOM 326 N ARG A 84 12.263 4.863 -10.089 1.00 0.00 N ATOM 327 CA ARG A 84 11.968 6.293 -10.115 1.00 0.00 C ATOM 328 C ARG A 84 11.132 6.662 -11.338 1.00 0.00 C ATOM 329 O ARG A 84 11.056 7.832 -11.716 1.00 0.00 O ATOM 330 CB ARG A 84 13.263 7.109 -10.108 1.00 0.00 C ATOM 331 CG ARG A 84 14.335 6.552 -9.185 1.00 0.00 C ATOM 332 CD ARG A 84 15.549 7.466 -9.129 1.00 0.00 C ATOM 333 NE ARG A 84 16.445 7.124 -8.027 1.00 0.00 N ATOM 334 CZ ARG A 84 17.500 7.857 -7.674 1.00 0.00 C ATOM 335 NH1 ARG A 84 17.791 8.972 -8.332 1.00 0.00 N ATOM 336 NH2 ARG A 84 18.263 7.474 -6.659 1.00 0.00 N ATOM 0 H ARG A 84 11.851 4.363 -9.301 1.00 0.00 H new ATOM 0 HA ARG A 84 11.393 6.528 -9.220 1.00 0.00 H new ATOM 0 HB2 ARG A 84 13.658 7.154 -11.123 1.00 0.00 H new ATOM 0 HB3 ARG A 84 13.035 8.132 -9.809 1.00 0.00 H new ATOM 0 HG2 ARG A 84 13.925 6.427 -8.183 1.00 0.00 H new ATOM 0 HG3 ARG A 84 14.638 5.564 -9.531 1.00 0.00 H new ATOM 0 HD2 ARG A 84 16.093 7.403 -10.071 1.00 0.00 H new ATOM 0 HD3 ARG A 84 15.219 8.499 -9.020 1.00 0.00 H new ATOM 0 HE ARG A 84 16.252 6.274 -7.497 1.00 0.00 H new ATOM 0 HH11 ARG A 84 17.206 9.271 -9.112 1.00 0.00 H new ATOM 0 HH12 ARG A 84 18.600 9.530 -8.058 1.00 0.00 H new ATOM 0 HH21 ARG A 84 18.042 6.619 -6.149 1.00 0.00 H new ATOM 0 HH22 ARG A 84 19.071 8.035 -6.388 1.00 0.00 H new ATOM 350 N ASP A 85 10.507 5.663 -11.956 1.00 0.00 N ATOM 351 CA ASP A 85 9.680 5.895 -13.135 1.00 0.00 C ATOM 352 C ASP A 85 8.272 5.347 -12.932 1.00 0.00 C ATOM 353 O ASP A 85 7.951 4.807 -11.874 1.00 0.00 O ATOM 354 CB ASP A 85 10.319 5.246 -14.363 1.00 0.00 C ATOM 355 CG ASP A 85 11.342 6.146 -15.027 1.00 0.00 C ATOM 356 OD1 ASP A 85 12.375 6.442 -14.390 1.00 0.00 O ATOM 357 OD2 ASP A 85 11.112 6.555 -16.184 1.00 0.00 O ATOM 0 H ASP A 85 10.558 4.688 -11.660 1.00 0.00 H new ATOM 0 HA ASP A 85 9.610 6.971 -13.293 1.00 0.00 H new ATOM 0 HB2 ASP A 85 10.798 4.312 -14.069 1.00 0.00 H new ATOM 0 HB3 ASP A 85 9.541 4.993 -15.083 1.00 0.00 H new ATOM 362 N CYS A 86 7.437 5.486 -13.956 1.00 0.00 N ATOM 363 CA CYS A 86 6.062 5.000 -13.894 1.00 0.00 C ATOM 364 C CYS A 86 5.907 3.718 -14.707 1.00 0.00 C ATOM 365 O CYS A 86 5.807 3.754 -15.933 1.00 0.00 O ATOM 366 CB CYS A 86 5.086 6.068 -14.398 1.00 0.00 C ATOM 367 SG CYS A 86 5.642 6.961 -15.887 1.00 0.00 S ATOM 0 H CYS A 86 7.687 5.931 -14.839 1.00 0.00 H new ATOM 0 HA CYS A 86 5.828 4.781 -12.852 1.00 0.00 H new ATOM 0 HB2 CYS A 86 4.128 5.594 -14.611 1.00 0.00 H new ATOM 0 HB3 CYS A 86 4.914 6.790 -13.600 1.00 0.00 H new ATOM 0 HG CYS A 86 4.744 7.837 -16.228 1.00 0.00 H new ATOM 372 N ILE A 87 5.898 2.585 -14.011 1.00 0.00 N ATOM 373 CA ILE A 87 5.766 1.285 -14.658 1.00 0.00 C ATOM 374 C ILE A 87 4.311 0.827 -14.687 1.00 0.00 C ATOM 375 O ILE A 87 3.484 1.302 -13.908 1.00 0.00 O ATOM 376 CB ILE A 87 6.619 0.219 -13.939 1.00 0.00 C ATOM 377 CG1 ILE A 87 8.068 0.688 -13.819 1.00 0.00 C ATOM 378 CG2 ILE A 87 6.551 -1.109 -14.680 1.00 0.00 C ATOM 379 CD1 ILE A 87 8.285 1.722 -12.734 1.00 0.00 C ATOM 0 H ILE A 87 5.981 2.542 -12.995 1.00 0.00 H new ATOM 0 HA ILE A 87 6.123 1.399 -15.682 1.00 0.00 H new ATOM 0 HB ILE A 87 6.216 0.075 -12.936 1.00 0.00 H new ATOM 0 HG12 ILE A 87 8.704 -0.174 -13.620 1.00 0.00 H new ATOM 0 HG13 ILE A 87 8.386 1.105 -14.775 1.00 0.00 H new ATOM 0 HG21 ILE A 87 7.159 -1.848 -14.158 1.00 0.00 H new ATOM 0 HG22 ILE A 87 5.517 -1.451 -14.719 1.00 0.00 H new ATOM 0 HG23 ILE A 87 6.929 -0.979 -15.694 1.00 0.00 H new ATOM 0 HD11 ILE A 87 9.337 2.007 -12.708 1.00 0.00 H new ATOM 0 HD12 ILE A 87 7.676 2.601 -12.942 1.00 0.00 H new ATOM 0 HD13 ILE A 87 7.999 1.303 -11.769 1.00 0.00 H new ATOM 391 N SER A 88 4.004 -0.098 -15.594 1.00 0.00 N ATOM 392 CA SER A 88 2.649 -0.620 -15.730 1.00 0.00 C ATOM 393 C SER A 88 2.475 -1.911 -14.933 1.00 0.00 C ATOM 394 O SER A 88 3.451 -2.575 -14.585 1.00 0.00 O ATOM 395 CB SER A 88 2.325 -0.872 -17.203 1.00 0.00 C ATOM 396 OG SER A 88 3.006 0.047 -18.039 1.00 0.00 O ATOM 0 H SER A 88 4.677 -0.501 -16.246 1.00 0.00 H new ATOM 0 HA SER A 88 1.960 0.125 -15.332 1.00 0.00 H new ATOM 0 HB2 SER A 88 2.606 -1.890 -17.471 1.00 0.00 H new ATOM 0 HB3 SER A 88 1.250 -0.786 -17.362 1.00 0.00 H new ATOM 0 HG SER A 88 2.784 -0.136 -18.976 1.00 0.00 H new ATOM 402 N CYS A 89 1.222 -2.260 -14.652 1.00 0.00 N ATOM 403 CA CYS A 89 0.913 -3.472 -13.897 1.00 0.00 C ATOM 404 C CYS A 89 0.243 -4.525 -14.782 1.00 0.00 C ATOM 405 O CYS A 89 -0.126 -5.598 -14.305 1.00 0.00 O ATOM 406 CB CYS A 89 0.005 -3.137 -12.715 1.00 0.00 C ATOM 407 SG CYS A 89 0.905 -2.709 -11.191 1.00 0.00 S ATOM 0 H CYS A 89 0.404 -1.721 -14.936 1.00 0.00 H new ATOM 0 HA CYS A 89 1.852 -3.885 -13.529 1.00 0.00 H new ATOM 0 HB2 CYS A 89 -0.641 -2.303 -12.990 1.00 0.00 H new ATOM 0 HB3 CYS A 89 -0.644 -3.990 -12.515 1.00 0.00 H new ATOM 412 N ALA A 90 0.086 -4.215 -16.067 1.00 0.00 N ATOM 413 CA ALA A 90 -0.543 -5.141 -17.002 1.00 0.00 C ATOM 414 C ALA A 90 0.501 -5.904 -17.810 1.00 0.00 C ATOM 415 O ALA A 90 0.287 -7.055 -18.189 1.00 0.00 O ATOM 416 CB ALA A 90 -1.487 -4.392 -17.929 1.00 0.00 C ATOM 0 H ALA A 90 0.385 -3.333 -16.482 1.00 0.00 H new ATOM 0 HA ALA A 90 -1.116 -5.867 -16.425 1.00 0.00 H new ATOM 0 HB1 ALA A 90 -1.950 -5.095 -18.622 1.00 0.00 H new ATOM 0 HB2 ALA A 90 -2.261 -3.900 -17.340 1.00 0.00 H new ATOM 0 HB3 ALA A 90 -0.928 -3.644 -18.491 1.00 0.00 H new ATOM 422 N SER A 91 1.631 -5.255 -18.071 1.00 0.00 N ATOM 423 CA SER A 91 2.707 -5.873 -18.838 1.00 0.00 C ATOM 424 C SER A 91 3.625 -6.702 -17.939 1.00 0.00 C ATOM 425 O SER A 91 4.430 -7.494 -18.429 1.00 0.00 O ATOM 426 CB SER A 91 3.523 -4.801 -19.564 1.00 0.00 C ATOM 427 OG SER A 91 4.043 -3.850 -18.652 1.00 0.00 O ATOM 0 H SER A 91 1.825 -4.302 -17.763 1.00 0.00 H new ATOM 0 HA SER A 91 2.253 -6.540 -19.571 1.00 0.00 H new ATOM 0 HB2 SER A 91 4.341 -5.270 -20.110 1.00 0.00 H new ATOM 0 HB3 SER A 91 2.895 -4.298 -20.300 1.00 0.00 H new ATOM 0 HG SER A 91 4.562 -3.177 -19.141 1.00 0.00 H new ATOM 433 N ILE A 92 3.505 -6.515 -16.628 1.00 0.00 N ATOM 434 CA ILE A 92 4.332 -7.248 -15.677 1.00 0.00 C ATOM 435 C ILE A 92 3.611 -8.484 -15.145 1.00 0.00 C ATOM 436 O ILE A 92 3.895 -8.949 -14.042 1.00 0.00 O ATOM 437 CB ILE A 92 4.742 -6.360 -14.486 1.00 0.00 C ATOM 438 CG1 ILE A 92 3.516 -5.677 -13.883 1.00 0.00 C ATOM 439 CG2 ILE A 92 5.768 -5.326 -14.925 1.00 0.00 C ATOM 440 CD1 ILE A 92 3.770 -5.078 -12.516 1.00 0.00 C ATOM 0 H ILE A 92 2.845 -5.864 -16.202 1.00 0.00 H new ATOM 0 HA ILE A 92 5.225 -7.559 -16.219 1.00 0.00 H new ATOM 0 HB ILE A 92 5.194 -6.992 -13.721 1.00 0.00 H new ATOM 0 HG12 ILE A 92 3.179 -4.891 -14.559 1.00 0.00 H new ATOM 0 HG13 ILE A 92 2.706 -6.402 -13.808 1.00 0.00 H new ATOM 0 HG21 ILE A 92 6.048 -4.706 -14.073 1.00 0.00 H new ATOM 0 HG22 ILE A 92 6.653 -5.832 -15.311 1.00 0.00 H new ATOM 0 HG23 ILE A 92 5.340 -4.697 -15.706 1.00 0.00 H new ATOM 0 HD11 ILE A 92 2.857 -4.610 -12.149 1.00 0.00 H new ATOM 0 HD12 ILE A 92 4.078 -5.864 -11.826 1.00 0.00 H new ATOM 0 HD13 ILE A 92 4.558 -4.329 -12.588 1.00 0.00 H new ATOM 452 N CYS A 93 2.680 -9.016 -15.934 1.00 0.00 N ATOM 453 CA CYS A 93 1.933 -10.202 -15.529 1.00 0.00 C ATOM 454 C CYS A 93 2.874 -11.381 -15.311 1.00 0.00 C ATOM 455 O CYS A 93 3.733 -11.667 -16.145 1.00 0.00 O ATOM 456 CB CYS A 93 0.874 -10.555 -16.576 1.00 0.00 C ATOM 457 SG CYS A 93 -0.748 -9.779 -16.277 1.00 0.00 S ATOM 0 H CYS A 93 2.427 -8.647 -16.851 1.00 0.00 H new ATOM 0 HA CYS A 93 1.430 -9.982 -14.587 1.00 0.00 H new ATOM 0 HB2 CYS A 93 1.235 -10.253 -17.559 1.00 0.00 H new ATOM 0 HB3 CYS A 93 0.749 -11.637 -16.601 1.00 0.00 H new ATOM 462 N GLY A 94 2.709 -12.058 -14.180 1.00 0.00 N ATOM 463 CA GLY A 94 3.554 -13.193 -13.866 1.00 0.00 C ATOM 464 C GLY A 94 4.706 -12.819 -12.951 1.00 0.00 C ATOM 465 O GLY A 94 5.228 -13.663 -12.223 1.00 0.00 O ATOM 0 H GLY A 94 2.005 -11.840 -13.475 1.00 0.00 H new ATOM 0 HA2 GLY A 94 2.954 -13.970 -13.392 1.00 0.00 H new ATOM 0 HA3 GLY A 94 3.949 -13.615 -14.790 1.00 0.00 H new ATOM 469 N GLN A 95 5.107 -11.549 -12.992 1.00 0.00 N ATOM 470 CA GLN A 95 6.208 -11.067 -12.163 1.00 0.00 C ATOM 471 C GLN A 95 5.889 -9.698 -11.563 1.00 0.00 C ATOM 472 O GLN A 95 6.754 -8.824 -11.494 1.00 0.00 O ATOM 473 CB GLN A 95 7.497 -10.983 -12.986 1.00 0.00 C ATOM 474 CG GLN A 95 7.841 -12.266 -13.726 1.00 0.00 C ATOM 475 CD GLN A 95 8.733 -13.186 -12.915 1.00 0.00 C ATOM 476 OE1 GLN A 95 8.260 -14.136 -12.290 1.00 0.00 O ATOM 477 NE2 GLN A 95 10.031 -12.908 -12.923 1.00 0.00 N ATOM 0 H GLN A 95 4.686 -10.838 -13.590 1.00 0.00 H new ATOM 0 HA GLN A 95 6.347 -11.777 -11.348 1.00 0.00 H new ATOM 0 HB2 GLN A 95 7.403 -10.173 -13.709 1.00 0.00 H new ATOM 0 HB3 GLN A 95 8.323 -10.725 -12.324 1.00 0.00 H new ATOM 0 HG2 GLN A 95 6.921 -12.791 -13.982 1.00 0.00 H new ATOM 0 HG3 GLN A 95 8.338 -12.018 -14.664 1.00 0.00 H new ATOM 0 HE21 GLN A 95 10.378 -12.110 -13.455 1.00 0.00 H new ATOM 0 HE22 GLN A 95 10.681 -13.492 -12.397 1.00 0.00 H new ATOM 486 N HIS A 96 4.646 -9.516 -11.129 1.00 0.00 N ATOM 487 CA HIS A 96 4.220 -8.250 -10.534 1.00 0.00 C ATOM 488 C HIS A 96 4.191 -8.349 -9.011 1.00 0.00 C ATOM 489 O HIS A 96 4.096 -9.443 -8.453 1.00 0.00 O ATOM 490 CB HIS A 96 2.840 -7.855 -11.057 1.00 0.00 C ATOM 491 CG HIS A 96 1.842 -8.967 -11.004 1.00 0.00 C ATOM 492 ND1 HIS A 96 1.792 -9.973 -11.941 1.00 0.00 N ATOM 493 CD2 HIS A 96 0.852 -9.228 -10.119 1.00 0.00 C ATOM 494 CE1 HIS A 96 0.814 -10.806 -11.637 1.00 0.00 C ATOM 495 NE2 HIS A 96 0.227 -10.376 -10.536 1.00 0.00 N ATOM 0 H HIS A 96 3.916 -10.226 -11.177 1.00 0.00 H new ATOM 0 HA HIS A 96 4.940 -7.483 -10.818 1.00 0.00 H new ATOM 0 HB2 HIS A 96 2.466 -7.014 -10.474 1.00 0.00 H new ATOM 0 HB3 HIS A 96 2.935 -7.511 -12.087 1.00 0.00 H new ATOM 0 HD1 HIS A 96 2.413 -10.061 -12.745 1.00 0.00 H new ATOM 0 HD2 HIS A 96 0.601 -8.642 -9.247 1.00 0.00 H new ATOM 0 HE1 HIS A 96 0.541 -11.690 -12.195 1.00 0.00 H new ATOM 504 N PRO A 97 4.274 -7.202 -8.312 1.00 0.00 N ATOM 505 CA PRO A 97 4.255 -7.169 -6.846 1.00 0.00 C ATOM 506 C PRO A 97 2.923 -7.640 -6.274 1.00 0.00 C ATOM 507 O PRO A 97 1.988 -7.941 -7.015 1.00 0.00 O ATOM 508 CB PRO A 97 4.488 -5.692 -6.514 1.00 0.00 C ATOM 509 CG PRO A 97 4.068 -4.952 -7.736 1.00 0.00 C ATOM 510 CD PRO A 97 4.390 -5.853 -8.894 1.00 0.00 C ATOM 0 HA PRO A 97 5.002 -7.836 -6.416 1.00 0.00 H new ATOM 0 HB2 PRO A 97 3.904 -5.385 -5.646 1.00 0.00 H new ATOM 0 HB3 PRO A 97 5.535 -5.501 -6.277 1.00 0.00 H new ATOM 0 HG2 PRO A 97 3.003 -4.720 -7.706 1.00 0.00 H new ATOM 0 HG3 PRO A 97 4.598 -4.003 -7.820 1.00 0.00 H new ATOM 0 HD2 PRO A 97 3.695 -5.710 -9.721 1.00 0.00 H new ATOM 0 HD3 PRO A 97 5.391 -5.667 -9.283 1.00 0.00 H new ATOM 518 N LYS A 98 2.843 -7.703 -4.948 1.00 0.00 N ATOM 519 CA LYS A 98 1.625 -8.139 -4.275 1.00 0.00 C ATOM 520 C LYS A 98 0.510 -7.111 -4.441 1.00 0.00 C ATOM 521 O LYS A 98 -0.668 -7.462 -4.497 1.00 0.00 O ATOM 522 CB LYS A 98 1.895 -8.377 -2.788 1.00 0.00 C ATOM 523 CG LYS A 98 0.674 -8.848 -2.015 1.00 0.00 C ATOM 524 CD LYS A 98 0.366 -7.932 -0.841 1.00 0.00 C ATOM 525 CE LYS A 98 -0.229 -6.612 -1.306 1.00 0.00 C ATOM 526 NZ LYS A 98 -0.860 -5.862 -0.185 1.00 0.00 N ATOM 0 H LYS A 98 3.607 -7.458 -4.319 1.00 0.00 H new ATOM 0 HA LYS A 98 1.304 -9.074 -4.734 1.00 0.00 H new ATOM 0 HB2 LYS A 98 2.688 -9.118 -2.685 1.00 0.00 H new ATOM 0 HB3 LYS A 98 2.263 -7.453 -2.342 1.00 0.00 H new ATOM 0 HG2 LYS A 98 -0.187 -8.887 -2.682 1.00 0.00 H new ATOM 0 HG3 LYS A 98 0.842 -9.862 -1.652 1.00 0.00 H new ATOM 0 HD2 LYS A 98 -0.330 -8.428 -0.164 1.00 0.00 H new ATOM 0 HD3 LYS A 98 1.279 -7.742 -0.277 1.00 0.00 H new ATOM 0 HE2 LYS A 98 0.552 -6.001 -1.758 1.00 0.00 H new ATOM 0 HE3 LYS A 98 -0.973 -6.802 -2.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 98 -1.254 -4.968 -0.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 98 -1.623 -6.435 0.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 98 -0.145 -5.658 0.542 1.00 0.00 H new ATOM 540 N GLN A 99 0.891 -5.839 -4.518 1.00 0.00 N ATOM 541 CA GLN A 99 -0.078 -4.760 -4.677 1.00 0.00 C ATOM 542 C GLN A 99 -0.906 -4.951 -5.942 1.00 0.00 C ATOM 543 O GLN A 99 -2.120 -4.741 -5.939 1.00 0.00 O ATOM 544 CB GLN A 99 0.636 -3.408 -4.720 1.00 0.00 C ATOM 545 CG GLN A 99 1.657 -3.294 -5.840 1.00 0.00 C ATOM 546 CD GLN A 99 2.537 -2.066 -5.703 1.00 0.00 C ATOM 547 OE1 GLN A 99 2.649 -1.263 -6.628 1.00 0.00 O ATOM 548 NE2 GLN A 99 3.165 -1.916 -4.543 1.00 0.00 N ATOM 0 H GLN A 99 1.862 -5.531 -4.473 1.00 0.00 H new ATOM 0 HA GLN A 99 -0.751 -4.782 -3.820 1.00 0.00 H new ATOM 0 HB2 GLN A 99 -0.106 -2.618 -4.835 1.00 0.00 H new ATOM 0 HB3 GLN A 99 1.136 -3.240 -3.766 1.00 0.00 H new ATOM 0 HG2 GLN A 99 2.283 -4.186 -5.848 1.00 0.00 H new ATOM 0 HG3 GLN A 99 1.138 -3.260 -6.798 1.00 0.00 H new ATOM 0 HE21 GLN A 99 3.042 -2.608 -3.803 1.00 0.00 H new ATOM 0 HE22 GLN A 99 3.770 -1.109 -4.391 1.00 0.00 H new ATOM 557 N CYS A 100 -0.245 -5.349 -7.023 1.00 0.00 N ATOM 558 CA CYS A 100 -0.921 -5.568 -8.295 1.00 0.00 C ATOM 559 C CYS A 100 -1.173 -7.055 -8.535 1.00 0.00 C ATOM 560 O CYS A 100 -1.252 -7.505 -9.677 1.00 0.00 O ATOM 561 CB CYS A 100 -0.095 -4.978 -9.441 1.00 0.00 C ATOM 562 SG CYS A 100 -0.396 -3.201 -9.717 1.00 0.00 S ATOM 0 H CYS A 100 0.759 -5.527 -7.043 1.00 0.00 H new ATOM 0 HA CYS A 100 -1.887 -5.064 -8.257 1.00 0.00 H new ATOM 0 HB2 CYS A 100 0.964 -5.130 -9.231 1.00 0.00 H new ATOM 0 HB3 CYS A 100 -0.320 -5.523 -10.358 1.00 0.00 H new ATOM 567 N ALA A 101 -1.304 -7.810 -7.446 1.00 0.00 N ATOM 568 CA ALA A 101 -1.554 -9.246 -7.534 1.00 0.00 C ATOM 569 C ALA A 101 -2.953 -9.533 -8.072 1.00 0.00 C ATOM 570 O ALA A 101 -3.252 -10.651 -8.491 1.00 0.00 O ATOM 571 CB ALA A 101 -1.367 -9.896 -6.172 1.00 0.00 C ATOM 0 H ALA A 101 -1.241 -7.451 -6.493 1.00 0.00 H new ATOM 0 HA ALA A 101 -0.833 -9.672 -8.232 1.00 0.00 H new ATOM 0 HB1 ALA A 101 -1.556 -10.967 -6.251 1.00 0.00 H new ATOM 0 HB2 ALA A 101 -0.346 -9.732 -5.828 1.00 0.00 H new ATOM 0 HB3 ALA A 101 -2.065 -9.456 -5.460 1.00 0.00 H new ATOM 577 N TYR A 102 -3.810 -8.518 -8.062 1.00 0.00 N ATOM 578 CA TYR A 102 -5.175 -8.665 -8.554 1.00 0.00 C ATOM 579 C TYR A 102 -5.217 -8.661 -10.082 1.00 0.00 C ATOM 580 O TYR A 102 -6.288 -8.768 -10.679 1.00 0.00 O ATOM 581 CB TYR A 102 -6.048 -7.533 -8.014 1.00 0.00 C ATOM 582 CG TYR A 102 -5.525 -6.158 -8.360 1.00 0.00 C ATOM 583 CD1 TYR A 102 -5.636 -5.659 -9.653 1.00 0.00 C ATOM 584 CD2 TYR A 102 -4.917 -5.362 -7.399 1.00 0.00 C ATOM 585 CE1 TYR A 102 -5.155 -4.405 -9.976 1.00 0.00 C ATOM 586 CE2 TYR A 102 -4.434 -4.107 -7.714 1.00 0.00 C ATOM 587 CZ TYR A 102 -4.555 -3.632 -9.003 1.00 0.00 C ATOM 588 OH TYR A 102 -4.076 -2.383 -9.321 1.00 0.00 O ATOM 0 H TYR A 102 -3.584 -7.585 -7.719 1.00 0.00 H new ATOM 0 HA TYR A 102 -5.558 -9.623 -8.203 1.00 0.00 H new ATOM 0 HB2 TYR A 102 -7.057 -7.641 -8.411 1.00 0.00 H new ATOM 0 HB3 TYR A 102 -6.120 -7.625 -6.930 1.00 0.00 H new ATOM 0 HD1 TYR A 102 -6.106 -6.261 -10.417 1.00 0.00 H new ATOM 0 HD2 TYR A 102 -4.820 -5.730 -6.388 1.00 0.00 H new ATOM 0 HE1 TYR A 102 -5.248 -4.031 -10.985 1.00 0.00 H new ATOM 0 HE2 TYR A 102 -3.964 -3.500 -6.954 1.00 0.00 H new ATOM 0 HH TYR A 102 -3.684 -1.970 -8.523 1.00 0.00 H new ATOM 598 N PHE A 103 -4.054 -8.522 -10.715 1.00 0.00 N ATOM 599 CA PHE A 103 -3.980 -8.489 -12.170 1.00 0.00 C ATOM 600 C PHE A 103 -3.712 -9.876 -12.749 1.00 0.00 C ATOM 601 O PHE A 103 -4.487 -10.376 -13.564 1.00 0.00 O ATOM 602 CB PHE A 103 -2.886 -7.520 -12.616 1.00 0.00 C ATOM 603 CG PHE A 103 -3.176 -6.856 -13.932 1.00 0.00 C ATOM 604 CD1 PHE A 103 -3.263 -7.602 -15.096 1.00 0.00 C ATOM 605 CD2 PHE A 103 -3.367 -5.486 -14.000 1.00 0.00 C ATOM 606 CE1 PHE A 103 -3.533 -6.992 -16.307 1.00 0.00 C ATOM 607 CE2 PHE A 103 -3.638 -4.871 -15.207 1.00 0.00 C ATOM 608 CZ PHE A 103 -3.720 -5.624 -16.362 1.00 0.00 C ATOM 0 H PHE A 103 -3.154 -8.431 -10.243 1.00 0.00 H new ATOM 0 HA PHE A 103 -4.945 -8.148 -12.546 1.00 0.00 H new ATOM 0 HB2 PHE A 103 -2.756 -6.754 -11.852 1.00 0.00 H new ATOM 0 HB3 PHE A 103 -1.942 -8.059 -12.690 1.00 0.00 H new ATOM 0 HD1 PHE A 103 -3.118 -8.672 -15.057 1.00 0.00 H new ATOM 0 HD2 PHE A 103 -3.303 -4.892 -13.100 1.00 0.00 H new ATOM 0 HE1 PHE A 103 -3.598 -7.584 -17.208 1.00 0.00 H new ATOM 0 HE2 PHE A 103 -3.786 -3.802 -15.247 1.00 0.00 H new ATOM 0 HZ PHE A 103 -3.930 -5.144 -17.307 1.00 0.00 H new ATOM 618 N CYS A 104 -2.603 -10.490 -12.339 1.00 0.00 N ATOM 619 CA CYS A 104 -2.239 -11.812 -12.842 1.00 0.00 C ATOM 620 C CYS A 104 -1.687 -12.708 -11.732 1.00 0.00 C ATOM 621 O CYS A 104 -0.759 -13.485 -11.960 1.00 0.00 O ATOM 622 CB CYS A 104 -1.201 -11.679 -13.958 1.00 0.00 C ATOM 623 SG CYS A 104 -1.899 -11.311 -15.601 1.00 0.00 S ATOM 0 H CYS A 104 -1.946 -10.096 -11.665 1.00 0.00 H new ATOM 0 HA CYS A 104 -3.144 -12.277 -13.232 1.00 0.00 H new ATOM 0 HB2 CYS A 104 -0.498 -10.890 -13.691 1.00 0.00 H new ATOM 0 HB3 CYS A 104 -0.631 -12.606 -14.019 1.00 0.00 H new ATOM 628 N GLU A 105 -2.262 -12.609 -10.538 1.00 0.00 N ATOM 629 CA GLU A 105 -1.817 -13.426 -9.410 1.00 0.00 C ATOM 630 C GLU A 105 -2.941 -14.338 -8.926 1.00 0.00 C ATOM 631 O GLU A 105 -3.991 -14.433 -9.561 1.00 0.00 O ATOM 632 CB GLU A 105 -1.320 -12.542 -8.263 1.00 0.00 C ATOM 633 CG GLU A 105 0.061 -12.927 -7.756 1.00 0.00 C ATOM 634 CD GLU A 105 0.395 -12.284 -6.424 1.00 0.00 C ATOM 635 OE1 GLU A 105 -0.254 -12.634 -5.417 1.00 0.00 O ATOM 636 OE2 GLU A 105 1.307 -11.431 -6.389 1.00 0.00 O ATOM 0 H GLU A 105 -3.033 -11.976 -10.325 1.00 0.00 H new ATOM 0 HA GLU A 105 -0.989 -14.048 -9.751 1.00 0.00 H new ATOM 0 HB2 GLU A 105 -1.300 -11.505 -8.597 1.00 0.00 H new ATOM 0 HB3 GLU A 105 -2.030 -12.598 -7.438 1.00 0.00 H new ATOM 0 HG2 GLU A 105 0.118 -14.011 -7.656 1.00 0.00 H new ATOM 0 HG3 GLU A 105 0.809 -12.635 -8.493 1.00 0.00 H new ATOM 643 N ASN A 106 -2.705 -15.012 -7.800 1.00 0.00 N ATOM 644 CA ASN A 106 -3.688 -15.929 -7.221 1.00 0.00 C ATOM 645 C ASN A 106 -5.107 -15.368 -7.316 1.00 0.00 C ATOM 646 O ASN A 106 -6.065 -16.112 -7.526 1.00 0.00 O ATOM 647 CB ASN A 106 -3.344 -16.218 -5.759 1.00 0.00 C ATOM 648 CG ASN A 106 -3.305 -14.960 -4.913 1.00 0.00 C ATOM 649 OD1 ASN A 106 -2.147 -14.311 -4.872 1.00 0.00 O flip ATOM 650 ND2 ASN A 106 -4.304 -14.577 -4.305 1.00 0.00 N flip ATOM 0 H ASN A 106 -1.837 -14.940 -7.268 1.00 0.00 H new ATOM 0 HA ASN A 106 -3.652 -16.855 -7.795 1.00 0.00 H new ATOM 0 HB2 ASN A 106 -4.080 -16.908 -5.345 1.00 0.00 H new ATOM 0 HB3 ASN A 106 -2.376 -16.716 -5.708 1.00 0.00 H new ATOM 0 HD21 ASN A 106 -5.173 -15.108 -4.366 1.00 0.00 H new ATOM 0 HD22 ASN A 106 -4.263 -13.729 -3.740 1.00 0.00 H new