USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 174 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 247 CYS SG : rot 80:sc= 0.282 USER MOD Set 1.2: A 250 CYS SG : rot -44:sc= 0.902 USER MOD Set 1.3: A 263 HIS : no HD1:sc= 0.591 K(o=1.5,f=-3.7!) USER MOD Set 1.4: A 267 CYS SG : rot -166:sc= -0.24 USER MOD Single : A 245 TYR OH : rot 30:sc= 0 USER MOD Single : A 249 GLN : amide:sc= -0.019 K(o=-0.019,f=-0.79) USER MOD Single : A 252 LYS NZ :NH3+ 165:sc= -0.104 (180deg=-0.416) USER MOD Single : A 253 SER OG : rot 180:sc= 0 USER MOD Single : A 255 THR OG1 : rot 180:sc= 0 USER MOD Single : A 256 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 259 SER OG : rot 72:sc= -0.163 USER MOD Single : A 264 GLN : amide:sc= -0.105 K(o=-0.1,f=-1.8!) USER MOD Single : A 266 SER OG : rot 180:sc= -0.142 USER MOD ----------------------------------------------------------------- ATOM 102 N PRO A 244 -0.129 5.884 -10.974 1.00 0.00 N ATOM 103 CA PRO A 244 -1.378 5.749 -10.219 1.00 0.00 C ATOM 104 C PRO A 244 -1.359 4.551 -9.275 1.00 0.00 C ATOM 105 O PRO A 244 -0.494 3.681 -9.379 1.00 0.00 O ATOM 106 CB PRO A 244 -2.433 5.551 -11.311 1.00 0.00 C ATOM 107 CG PRO A 244 -1.685 4.964 -12.458 1.00 0.00 C ATOM 108 CD PRO A 244 -0.280 5.472 -12.379 1.00 0.00 C ATOM 0 HA PRO A 244 -1.562 6.612 -9.580 1.00 0.00 H new ATOM 0 HB2 PRO A 244 -3.230 4.887 -10.976 1.00 0.00 H new ATOM 0 HB3 PRO A 244 -2.901 6.496 -11.586 1.00 0.00 H new ATOM 0 HG2 PRO A 244 -1.703 3.875 -12.412 1.00 0.00 H new ATOM 0 HG3 PRO A 244 -2.145 5.251 -13.404 1.00 0.00 H new ATOM 0 HD2 PRO A 244 0.440 4.699 -12.648 1.00 0.00 H new ATOM 0 HD3 PRO A 244 -0.119 6.308 -13.060 1.00 0.00 H new ATOM 116 N TYR A 245 -2.317 4.513 -8.356 1.00 0.00 N ATOM 117 CA TYR A 245 -2.408 3.422 -7.392 1.00 0.00 C ATOM 118 C TYR A 245 -3.626 2.547 -7.673 1.00 0.00 C ATOM 119 O TYR A 245 -4.574 2.975 -8.333 1.00 0.00 O ATOM 120 CB TYR A 245 -2.482 3.977 -5.969 1.00 0.00 C ATOM 121 CG TYR A 245 -1.452 5.045 -5.681 1.00 0.00 C ATOM 122 CD1 TYR A 245 -1.702 6.378 -5.982 1.00 0.00 C ATOM 123 CD2 TYR A 245 -0.227 4.722 -5.109 1.00 0.00 C ATOM 124 CE1 TYR A 245 -0.764 7.358 -5.722 1.00 0.00 C ATOM 125 CE2 TYR A 245 0.716 5.695 -4.843 1.00 0.00 C ATOM 126 CZ TYR A 245 0.444 7.012 -5.152 1.00 0.00 C ATOM 127 OH TYR A 245 1.382 7.984 -4.890 1.00 0.00 O ATOM 0 H TYR A 245 -3.041 5.224 -8.258 1.00 0.00 H new ATOM 0 HA TYR A 245 -1.512 2.808 -7.490 1.00 0.00 H new ATOM 0 HB2 TYR A 245 -3.477 4.389 -5.800 1.00 0.00 H new ATOM 0 HB3 TYR A 245 -2.352 3.158 -5.261 1.00 0.00 H new ATOM 0 HD1 TYR A 245 -2.647 6.653 -6.427 1.00 0.00 H new ATOM 0 HD2 TYR A 245 -0.009 3.692 -4.868 1.00 0.00 H new ATOM 0 HE1 TYR A 245 -0.975 8.389 -5.964 1.00 0.00 H new ATOM 0 HE2 TYR A 245 1.662 5.427 -4.395 1.00 0.00 H new ATOM 0 HH TYR A 245 0.930 8.833 -4.702 1.00 0.00 H new ATOM 137 N LEU A 246 -3.593 1.319 -7.167 1.00 0.00 N ATOM 138 CA LEU A 246 -4.694 0.382 -7.362 1.00 0.00 C ATOM 139 C LEU A 246 -4.731 -0.654 -6.243 1.00 0.00 C ATOM 140 O LEU A 246 -3.717 -1.276 -5.924 1.00 0.00 O ATOM 141 CB LEU A 246 -4.561 -0.317 -8.716 1.00 0.00 C ATOM 142 CG LEU A 246 -5.040 0.478 -9.931 1.00 0.00 C ATOM 143 CD1 LEU A 246 -4.812 -0.313 -11.210 1.00 0.00 C ATOM 144 CD2 LEU A 246 -6.509 0.846 -9.784 1.00 0.00 C ATOM 0 H LEU A 246 -2.816 0.949 -6.619 1.00 0.00 H new ATOM 0 HA LEU A 246 -5.627 0.946 -7.342 1.00 0.00 H new ATOM 0 HB2 LEU A 246 -3.513 -0.577 -8.867 1.00 0.00 H new ATOM 0 HB3 LEU A 246 -5.119 -1.253 -8.676 1.00 0.00 H new ATOM 0 HG LEU A 246 -4.460 1.399 -9.989 1.00 0.00 H new ATOM 0 HD11 LEU A 246 -5.159 0.268 -12.064 1.00 0.00 H new ATOM 0 HD12 LEU A 246 -3.749 -0.524 -11.323 1.00 0.00 H new ATOM 0 HD13 LEU A 246 -5.365 -1.251 -11.161 1.00 0.00 H new ATOM 0 HD21 LEU A 246 -6.832 1.411 -10.658 1.00 0.00 H new ATOM 0 HD22 LEU A 246 -7.105 -0.063 -9.699 1.00 0.00 H new ATOM 0 HD23 LEU A 246 -6.644 1.453 -8.889 1.00 0.00 H new ATOM 156 N CYS A 247 -5.907 -0.838 -5.652 1.00 0.00 N ATOM 157 CA CYS A 247 -6.077 -1.800 -4.570 1.00 0.00 C ATOM 158 C CYS A 247 -5.993 -3.230 -5.096 1.00 0.00 C ATOM 159 O CYS A 247 -6.491 -3.535 -6.179 1.00 0.00 O ATOM 160 CB CYS A 247 -7.421 -1.581 -3.872 1.00 0.00 C ATOM 161 SG CYS A 247 -7.666 -2.612 -2.390 1.00 0.00 S ATOM 0 H CYS A 247 -6.757 -0.333 -5.905 1.00 0.00 H new ATOM 0 HA CYS A 247 -5.272 -1.647 -3.851 1.00 0.00 H new ATOM 0 HB2 CYS A 247 -7.505 -0.532 -3.589 1.00 0.00 H new ATOM 0 HB3 CYS A 247 -8.224 -1.785 -4.580 1.00 0.00 H new ATOM 0 HG CYS A 247 -7.036 -2.082 -1.384 1.00 0.00 H new ATOM 166 N GLY A 248 -5.358 -4.104 -4.320 1.00 0.00 N ATOM 167 CA GLY A 248 -5.219 -5.491 -4.724 1.00 0.00 C ATOM 168 C GLY A 248 -6.299 -6.377 -4.134 1.00 0.00 C ATOM 169 O GLY A 248 -6.080 -7.567 -3.913 1.00 0.00 O ATOM 0 H GLY A 248 -4.938 -3.876 -3.419 1.00 0.00 H new ATOM 0 HA2 GLY A 248 -5.255 -5.555 -5.812 1.00 0.00 H new ATOM 0 HA3 GLY A 248 -4.241 -5.860 -4.415 1.00 0.00 H new ATOM 173 N GLN A 249 -7.465 -5.794 -3.878 1.00 0.00 N ATOM 174 CA GLN A 249 -8.582 -6.539 -3.308 1.00 0.00 C ATOM 175 C GLN A 249 -9.874 -6.247 -4.063 1.00 0.00 C ATOM 176 O GLN A 249 -10.671 -7.148 -4.325 1.00 0.00 O ATOM 177 CB GLN A 249 -8.752 -6.191 -1.828 1.00 0.00 C ATOM 178 CG GLN A 249 -7.670 -6.779 -0.937 1.00 0.00 C ATOM 179 CD GLN A 249 -8.028 -8.156 -0.414 1.00 0.00 C ATOM 180 OE1 GLN A 249 -8.899 -8.833 -0.962 1.00 0.00 O ATOM 181 NE2 GLN A 249 -7.357 -8.579 0.651 1.00 0.00 N ATOM 0 H GLN A 249 -7.661 -4.809 -4.056 1.00 0.00 H new ATOM 0 HA GLN A 249 -8.362 -7.602 -3.401 1.00 0.00 H new ATOM 0 HB2 GLN A 249 -8.754 -5.107 -1.716 1.00 0.00 H new ATOM 0 HB3 GLN A 249 -9.724 -6.548 -1.489 1.00 0.00 H new ATOM 0 HG2 GLN A 249 -6.737 -6.839 -1.497 1.00 0.00 H new ATOM 0 HG3 GLN A 249 -7.494 -6.109 -0.095 1.00 0.00 H new ATOM 0 HE21 GLN A 249 -6.643 -7.985 1.073 1.00 0.00 H new ATOM 0 HE22 GLN A 249 -7.555 -9.498 1.047 1.00 0.00 H new ATOM 190 N CYS A 250 -10.076 -4.980 -4.410 1.00 0.00 N ATOM 191 CA CYS A 250 -11.272 -4.567 -5.135 1.00 0.00 C ATOM 192 C CYS A 250 -10.909 -3.985 -6.498 1.00 0.00 C ATOM 193 O CYS A 250 -11.603 -4.213 -7.487 1.00 0.00 O ATOM 194 CB CYS A 250 -12.057 -3.537 -4.320 1.00 0.00 C ATOM 195 SG CYS A 250 -11.049 -2.146 -3.713 1.00 0.00 S ATOM 0 H CYS A 250 -9.427 -4.222 -4.201 1.00 0.00 H new ATOM 0 HA CYS A 250 -11.895 -5.448 -5.291 1.00 0.00 H new ATOM 0 HB2 CYS A 250 -12.867 -3.144 -4.934 1.00 0.00 H new ATOM 0 HB3 CYS A 250 -12.517 -4.038 -3.468 1.00 0.00 H new ATOM 0 HG CYS A 250 -9.924 -2.598 -3.243 1.00 0.00 H new ATOM 200 N GLY A 251 -9.814 -3.231 -6.541 1.00 0.00 N ATOM 201 CA GLY A 251 -9.377 -2.628 -7.786 1.00 0.00 C ATOM 202 C GLY A 251 -9.686 -1.146 -7.852 1.00 0.00 C ATOM 203 O GLY A 251 -9.801 -0.575 -8.937 1.00 0.00 O ATOM 0 H GLY A 251 -9.222 -3.027 -5.735 1.00 0.00 H new ATOM 0 HA2 GLY A 251 -8.304 -2.778 -7.901 1.00 0.00 H new ATOM 0 HA3 GLY A 251 -9.861 -3.134 -8.621 1.00 0.00 H new ATOM 207 N LYS A 252 -9.824 -0.519 -6.689 1.00 0.00 N ATOM 208 CA LYS A 252 -10.122 0.906 -6.617 1.00 0.00 C ATOM 209 C LYS A 252 -8.878 1.738 -6.912 1.00 0.00 C ATOM 210 O LYS A 252 -7.760 1.333 -6.596 1.00 0.00 O ATOM 211 CB LYS A 252 -10.673 1.264 -5.235 1.00 0.00 C ATOM 212 CG LYS A 252 -11.506 2.535 -5.223 1.00 0.00 C ATOM 213 CD LYS A 252 -12.095 2.802 -3.848 1.00 0.00 C ATOM 214 CE LYS A 252 -12.953 4.058 -3.844 1.00 0.00 C ATOM 215 NZ LYS A 252 -14.024 4.002 -4.876 1.00 0.00 N ATOM 0 H LYS A 252 -9.734 -0.976 -5.782 1.00 0.00 H new ATOM 0 HA LYS A 252 -10.876 1.132 -7.371 1.00 0.00 H new ATOM 0 HB2 LYS A 252 -11.282 0.437 -4.870 1.00 0.00 H new ATOM 0 HB3 LYS A 252 -9.841 1.378 -4.540 1.00 0.00 H new ATOM 0 HG2 LYS A 252 -10.887 3.380 -5.525 1.00 0.00 H new ATOM 0 HG3 LYS A 252 -12.310 2.451 -5.954 1.00 0.00 H new ATOM 0 HD2 LYS A 252 -12.697 1.948 -3.537 1.00 0.00 H new ATOM 0 HD3 LYS A 252 -11.290 2.907 -3.120 1.00 0.00 H new ATOM 0 HE2 LYS A 252 -13.404 4.187 -2.860 1.00 0.00 H new ATOM 0 HE3 LYS A 252 -12.322 4.929 -4.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 252 -14.732 4.739 -4.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 252 -13.609 4.160 -5.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 252 -14.481 3.068 -4.852 1.00 0.00 H new ATOM 229 N SER A 253 -9.081 2.904 -7.517 1.00 0.00 N ATOM 230 CA SER A 253 -7.975 3.792 -7.856 1.00 0.00 C ATOM 231 C SER A 253 -7.872 4.938 -6.855 1.00 0.00 C ATOM 232 O SER A 253 -8.876 5.385 -6.300 1.00 0.00 O ATOM 233 CB SER A 253 -8.154 4.349 -9.269 1.00 0.00 C ATOM 234 OG SER A 253 -9.171 5.335 -9.303 1.00 0.00 O ATOM 0 H SER A 253 -10.001 3.256 -7.782 1.00 0.00 H new ATOM 0 HA SER A 253 -7.052 3.213 -7.816 1.00 0.00 H new ATOM 0 HB2 SER A 253 -7.214 4.779 -9.616 1.00 0.00 H new ATOM 0 HB3 SER A 253 -8.405 3.539 -9.954 1.00 0.00 H new ATOM 0 HG SER A 253 -9.265 5.677 -10.217 1.00 0.00 H new ATOM 240 N PHE A 254 -6.651 5.410 -6.628 1.00 0.00 N ATOM 241 CA PHE A 254 -6.415 6.504 -5.693 1.00 0.00 C ATOM 242 C PHE A 254 -5.389 7.486 -6.252 1.00 0.00 C ATOM 243 O PHE A 254 -4.767 7.232 -7.284 1.00 0.00 O ATOM 244 CB PHE A 254 -5.934 5.958 -4.347 1.00 0.00 C ATOM 245 CG PHE A 254 -6.905 5.009 -3.704 1.00 0.00 C ATOM 246 CD1 PHE A 254 -6.939 3.675 -4.074 1.00 0.00 C ATOM 247 CD2 PHE A 254 -7.784 5.453 -2.728 1.00 0.00 C ATOM 248 CE1 PHE A 254 -7.831 2.799 -3.484 1.00 0.00 C ATOM 249 CE2 PHE A 254 -8.678 4.582 -2.134 1.00 0.00 C ATOM 250 CZ PHE A 254 -8.702 3.254 -2.513 1.00 0.00 C ATOM 0 H PHE A 254 -5.809 5.052 -7.079 1.00 0.00 H new ATOM 0 HA PHE A 254 -7.357 7.033 -5.547 1.00 0.00 H new ATOM 0 HB2 PHE A 254 -4.981 5.449 -4.490 1.00 0.00 H new ATOM 0 HB3 PHE A 254 -5.751 6.792 -3.670 1.00 0.00 H new ATOM 0 HD1 PHE A 254 -6.260 3.315 -4.833 1.00 0.00 H new ATOM 0 HD2 PHE A 254 -7.770 6.491 -2.429 1.00 0.00 H new ATOM 0 HE1 PHE A 254 -7.847 1.761 -3.782 1.00 0.00 H new ATOM 0 HE2 PHE A 254 -9.357 4.940 -1.374 1.00 0.00 H new ATOM 0 HZ PHE A 254 -9.401 2.572 -2.051 1.00 0.00 H new ATOM 260 N THR A 255 -5.218 8.610 -5.562 1.00 0.00 N ATOM 261 CA THR A 255 -4.269 9.631 -5.989 1.00 0.00 C ATOM 262 C THR A 255 -3.248 9.924 -4.896 1.00 0.00 C ATOM 263 O THR A 255 -2.678 11.014 -4.844 1.00 0.00 O ATOM 264 CB THR A 255 -4.987 10.939 -6.370 1.00 0.00 C ATOM 265 OG1 THR A 255 -6.227 10.646 -7.024 1.00 0.00 O ATOM 266 CG2 THR A 255 -4.115 11.789 -7.282 1.00 0.00 C ATOM 0 H THR A 255 -5.724 8.836 -4.706 1.00 0.00 H new ATOM 0 HA THR A 255 -3.755 9.238 -6.866 1.00 0.00 H new ATOM 0 HB THR A 255 -5.183 11.499 -5.456 1.00 0.00 H new ATOM 0 HG1 THR A 255 -6.678 11.483 -7.261 1.00 0.00 H new ATOM 0 HG21 THR A 255 -4.643 12.708 -7.538 1.00 0.00 H new ATOM 0 HG22 THR A 255 -3.185 12.036 -6.770 1.00 0.00 H new ATOM 0 HG23 THR A 255 -3.891 11.234 -8.193 1.00 0.00 H new ATOM 274 N GLN A 256 -3.022 8.945 -4.026 1.00 0.00 N ATOM 275 CA GLN A 256 -2.068 9.100 -2.934 1.00 0.00 C ATOM 276 C GLN A 256 -1.657 7.743 -2.374 1.00 0.00 C ATOM 277 O GLN A 256 -2.285 6.724 -2.664 1.00 0.00 O ATOM 278 CB GLN A 256 -2.669 9.963 -1.823 1.00 0.00 C ATOM 279 CG GLN A 256 -2.391 11.448 -1.987 1.00 0.00 C ATOM 280 CD GLN A 256 -2.528 12.215 -0.687 1.00 0.00 C ATOM 281 OE1 GLN A 256 -3.637 12.463 -0.213 1.00 0.00 O ATOM 282 NE2 GLN A 256 -1.398 12.596 -0.102 1.00 0.00 N ATOM 0 H GLN A 256 -3.486 8.037 -4.056 1.00 0.00 H new ATOM 0 HA GLN A 256 -1.180 9.594 -3.328 1.00 0.00 H new ATOM 0 HB2 GLN A 256 -3.747 9.805 -1.795 1.00 0.00 H new ATOM 0 HB3 GLN A 256 -2.273 9.632 -0.863 1.00 0.00 H new ATOM 0 HG2 GLN A 256 -1.383 11.584 -2.380 1.00 0.00 H new ATOM 0 HG3 GLN A 256 -3.079 11.863 -2.723 1.00 0.00 H new ATOM 0 HE21 GLN A 256 -0.500 12.369 -0.530 1.00 0.00 H new ATOM 0 HE22 GLN A 256 -1.428 13.116 0.775 1.00 0.00 H new ATOM 291 N ARG A 257 -0.598 7.736 -1.571 1.00 0.00 N ATOM 292 CA ARG A 257 -0.102 6.503 -0.972 1.00 0.00 C ATOM 293 C ARG A 257 -0.916 6.133 0.265 1.00 0.00 C ATOM 294 O ARG A 257 -1.473 5.040 0.349 1.00 0.00 O ATOM 295 CB ARG A 257 1.374 6.650 -0.598 1.00 0.00 C ATOM 296 CG ARG A 257 2.328 6.259 -1.715 1.00 0.00 C ATOM 297 CD ARG A 257 2.526 4.752 -1.776 1.00 0.00 C ATOM 298 NE ARG A 257 3.305 4.256 -0.645 1.00 0.00 N ATOM 299 CZ ARG A 257 3.892 3.065 -0.623 1.00 0.00 C ATOM 300 NH1 ARG A 257 3.790 2.252 -1.665 1.00 0.00 N ATOM 301 NH2 ARG A 257 4.584 2.685 0.444 1.00 0.00 N ATOM 0 H ARG A 257 -0.067 8.570 -1.320 1.00 0.00 H new ATOM 0 HA ARG A 257 -0.206 5.705 -1.707 1.00 0.00 H new ATOM 0 HB2 ARG A 257 1.566 7.684 -0.313 1.00 0.00 H new ATOM 0 HB3 ARG A 257 1.581 6.034 0.277 1.00 0.00 H new ATOM 0 HG2 ARG A 257 1.939 6.615 -2.669 1.00 0.00 H new ATOM 0 HG3 ARG A 257 3.290 6.748 -1.561 1.00 0.00 H new ATOM 0 HD2 ARG A 257 1.554 4.259 -1.791 1.00 0.00 H new ATOM 0 HD3 ARG A 257 3.030 4.490 -2.706 1.00 0.00 H new ATOM 0 HE ARG A 257 3.404 4.857 0.173 1.00 0.00 H new ATOM 0 HH11 ARG A 257 3.259 2.541 -2.487 1.00 0.00 H new ATOM 0 HH12 ARG A 257 4.242 1.338 -1.645 1.00 0.00 H new ATOM 0 HH21 ARG A 257 4.665 3.308 1.248 1.00 0.00 H new ATOM 0 HH22 ARG A 257 5.035 1.770 0.460 1.00 0.00 H new ATOM 315 N GLY A 258 -0.979 7.053 1.222 1.00 0.00 N ATOM 316 CA GLY A 258 -1.726 6.805 2.441 1.00 0.00 C ATOM 317 C GLY A 258 -3.157 6.384 2.169 1.00 0.00 C ATOM 318 O GLY A 258 -3.696 5.515 2.854 1.00 0.00 O ATOM 0 H GLY A 258 -0.526 7.966 1.175 1.00 0.00 H new ATOM 0 HA2 GLY A 258 -1.225 6.028 3.018 1.00 0.00 H new ATOM 0 HA3 GLY A 258 -1.726 7.707 3.053 1.00 0.00 H new ATOM 322 N SER A 259 -3.773 7.002 1.167 1.00 0.00 N ATOM 323 CA SER A 259 -5.152 6.690 0.809 1.00 0.00 C ATOM 324 C SER A 259 -5.326 5.193 0.568 1.00 0.00 C ATOM 325 O SER A 259 -6.325 4.599 0.974 1.00 0.00 O ATOM 326 CB SER A 259 -5.566 7.470 -0.440 1.00 0.00 C ATOM 327 OG SER A 259 -4.590 7.353 -1.462 1.00 0.00 O ATOM 0 H SER A 259 -3.339 7.722 0.589 1.00 0.00 H new ATOM 0 HA SER A 259 -5.792 6.983 1.641 1.00 0.00 H new ATOM 0 HB2 SER A 259 -6.524 7.098 -0.804 1.00 0.00 H new ATOM 0 HB3 SER A 259 -5.707 8.521 -0.186 1.00 0.00 H new ATOM 0 HG SER A 259 -4.615 6.447 -1.836 1.00 0.00 H new ATOM 333 N LEU A 260 -4.345 4.590 -0.095 1.00 0.00 N ATOM 334 CA LEU A 260 -4.388 3.162 -0.391 1.00 0.00 C ATOM 335 C LEU A 260 -4.150 2.337 0.870 1.00 0.00 C ATOM 336 O LEU A 260 -4.687 1.240 1.016 1.00 0.00 O ATOM 337 CB LEU A 260 -3.342 2.809 -1.449 1.00 0.00 C ATOM 338 CG LEU A 260 -3.311 1.349 -1.902 1.00 0.00 C ATOM 339 CD1 LEU A 260 -4.519 1.033 -2.771 1.00 0.00 C ATOM 340 CD2 LEU A 260 -2.020 1.050 -2.651 1.00 0.00 C ATOM 0 H LEU A 260 -3.511 5.067 -0.437 1.00 0.00 H new ATOM 0 HA LEU A 260 -5.380 2.926 -0.776 1.00 0.00 H new ATOM 0 HB2 LEU A 260 -3.513 3.436 -2.324 1.00 0.00 H new ATOM 0 HB3 LEU A 260 -2.358 3.068 -1.059 1.00 0.00 H new ATOM 0 HG LEU A 260 -3.350 0.714 -1.017 1.00 0.00 H new ATOM 0 HD11 LEU A 260 -4.479 -0.010 -3.084 1.00 0.00 H new ATOM 0 HD12 LEU A 260 -5.432 1.207 -2.202 1.00 0.00 H new ATOM 0 HD13 LEU A 260 -4.512 1.676 -3.651 1.00 0.00 H new ATOM 0 HD21 LEU A 260 -2.015 0.006 -2.966 1.00 0.00 H new ATOM 0 HD22 LEU A 260 -1.951 1.694 -3.528 1.00 0.00 H new ATOM 0 HD23 LEU A 260 -1.168 1.235 -1.996 1.00 0.00 H new ATOM 352 N ALA A 261 -3.343 2.875 1.779 1.00 0.00 N ATOM 353 CA ALA A 261 -3.038 2.191 3.030 1.00 0.00 C ATOM 354 C ALA A 261 -4.258 2.148 3.944 1.00 0.00 C ATOM 355 O ALA A 261 -4.684 1.077 4.376 1.00 0.00 O ATOM 356 CB ALA A 261 -1.873 2.872 3.733 1.00 0.00 C ATOM 0 H ALA A 261 -2.889 3.782 1.672 1.00 0.00 H new ATOM 0 HA ALA A 261 -2.757 1.164 2.795 1.00 0.00 H new ATOM 0 HB1 ALA A 261 -1.656 2.351 4.666 1.00 0.00 H new ATOM 0 HB2 ALA A 261 -0.994 2.845 3.089 1.00 0.00 H new ATOM 0 HB3 ALA A 261 -2.134 3.908 3.948 1.00 0.00 H new ATOM 362 N VAL A 262 -4.815 3.319 4.236 1.00 0.00 N ATOM 363 CA VAL A 262 -5.986 3.414 5.098 1.00 0.00 C ATOM 364 C VAL A 262 -7.131 2.559 4.567 1.00 0.00 C ATOM 365 O VAL A 262 -7.943 2.043 5.336 1.00 0.00 O ATOM 366 CB VAL A 262 -6.467 4.871 5.232 1.00 0.00 C ATOM 367 CG1 VAL A 262 -7.701 4.947 6.119 1.00 0.00 C ATOM 368 CG2 VAL A 262 -5.353 5.752 5.778 1.00 0.00 C ATOM 0 H VAL A 262 -4.474 4.215 3.888 1.00 0.00 H new ATOM 0 HA VAL A 262 -5.687 3.046 6.079 1.00 0.00 H new ATOM 0 HB VAL A 262 -6.737 5.238 4.242 1.00 0.00 H new ATOM 0 HG11 VAL A 262 -8.026 5.984 6.202 1.00 0.00 H new ATOM 0 HG12 VAL A 262 -8.501 4.350 5.681 1.00 0.00 H new ATOM 0 HG13 VAL A 262 -7.461 4.562 7.110 1.00 0.00 H new ATOM 0 HG21 VAL A 262 -5.711 6.778 5.866 1.00 0.00 H new ATOM 0 HG22 VAL A 262 -5.049 5.388 6.760 1.00 0.00 H new ATOM 0 HG23 VAL A 262 -4.500 5.722 5.100 1.00 0.00 H new ATOM 378 N HIS A 263 -7.190 2.412 3.247 1.00 0.00 N ATOM 379 CA HIS A 263 -8.236 1.618 2.612 1.00 0.00 C ATOM 380 C HIS A 263 -8.010 0.129 2.855 1.00 0.00 C ATOM 381 O HIS A 263 -8.924 -0.588 3.260 1.00 0.00 O ATOM 382 CB HIS A 263 -8.279 1.901 1.110 1.00 0.00 C ATOM 383 CG HIS A 263 -9.205 0.997 0.357 1.00 0.00 C ATOM 384 ND1 HIS A 263 -10.572 1.002 0.536 1.00 0.00 N ATOM 385 CD2 HIS A 263 -8.954 0.056 -0.584 1.00 0.00 C ATOM 386 CE1 HIS A 263 -11.122 0.102 -0.261 1.00 0.00 C ATOM 387 NE2 HIS A 263 -10.161 -0.485 -0.951 1.00 0.00 N ATOM 0 H HIS A 263 -6.526 2.832 2.597 1.00 0.00 H new ATOM 0 HA HIS A 263 -9.192 1.900 3.055 1.00 0.00 H new ATOM 0 HB2 HIS A 263 -8.586 2.935 0.952 1.00 0.00 H new ATOM 0 HB3 HIS A 263 -7.274 1.801 0.701 1.00 0.00 H new ATOM 0 HD2 HIS A 263 -7.985 -0.218 -0.973 1.00 0.00 H new ATOM 0 HE1 HIS A 263 -12.177 -0.116 -0.335 1.00 0.00 H new ATOM 0 HE2 HIS A 263 -10.294 -1.221 -1.644 1.00 0.00 H new ATOM 395 N GLN A 264 -6.787 -0.328 2.604 1.00 0.00 N ATOM 396 CA GLN A 264 -6.443 -1.732 2.795 1.00 0.00 C ATOM 397 C GLN A 264 -6.780 -2.188 4.210 1.00 0.00 C ATOM 398 O GLN A 264 -7.064 -3.363 4.443 1.00 0.00 O ATOM 399 CB GLN A 264 -4.956 -1.957 2.515 1.00 0.00 C ATOM 400 CG GLN A 264 -4.625 -2.067 1.035 1.00 0.00 C ATOM 401 CD GLN A 264 -3.320 -2.796 0.781 1.00 0.00 C ATOM 402 OE1 GLN A 264 -2.894 -3.627 1.584 1.00 0.00 O ATOM 403 NE2 GLN A 264 -2.678 -2.488 -0.339 1.00 0.00 N ATOM 0 H GLN A 264 -6.019 0.253 2.268 1.00 0.00 H new ATOM 0 HA GLN A 264 -7.032 -2.323 2.093 1.00 0.00 H new ATOM 0 HB2 GLN A 264 -4.385 -1.135 2.946 1.00 0.00 H new ATOM 0 HB3 GLN A 264 -4.634 -2.868 3.020 1.00 0.00 H new ATOM 0 HG2 GLN A 264 -5.434 -2.589 0.524 1.00 0.00 H new ATOM 0 HG3 GLN A 264 -4.568 -1.067 0.604 1.00 0.00 H new ATOM 0 HE21 GLN A 264 -3.068 -1.793 -0.976 1.00 0.00 H new ATOM 0 HE22 GLN A 264 -1.795 -2.946 -0.563 1.00 0.00 H new ATOM 412 N ARG A 265 -6.747 -1.251 5.152 1.00 0.00 N ATOM 413 CA ARG A 265 -7.048 -1.557 6.546 1.00 0.00 C ATOM 414 C ARG A 265 -8.413 -2.227 6.672 1.00 0.00 C ATOM 415 O ARG A 265 -8.545 -3.278 7.299 1.00 0.00 O ATOM 416 CB ARG A 265 -7.013 -0.282 7.389 1.00 0.00 C ATOM 417 CG ARG A 265 -5.646 0.381 7.435 1.00 0.00 C ATOM 418 CD ARG A 265 -5.490 1.253 8.671 1.00 0.00 C ATOM 419 NE ARG A 265 -5.202 0.462 9.865 1.00 0.00 N ATOM 420 CZ ARG A 265 -4.916 0.996 11.048 1.00 0.00 C ATOM 421 NH1 ARG A 265 -4.882 2.313 11.194 1.00 0.00 N ATOM 422 NH2 ARG A 265 -4.665 0.210 12.087 1.00 0.00 N ATOM 0 H ARG A 265 -6.515 -0.274 4.975 1.00 0.00 H new ATOM 0 HA ARG A 265 -6.288 -2.247 6.913 1.00 0.00 H new ATOM 0 HB2 ARG A 265 -7.738 0.427 6.990 1.00 0.00 H new ATOM 0 HB3 ARG A 265 -7.326 -0.520 8.406 1.00 0.00 H new ATOM 0 HG2 ARG A 265 -4.869 -0.384 7.428 1.00 0.00 H new ATOM 0 HG3 ARG A 265 -5.504 0.988 6.540 1.00 0.00 H new ATOM 0 HD2 ARG A 265 -4.686 1.971 8.509 1.00 0.00 H new ATOM 0 HD3 ARG A 265 -6.403 1.827 8.828 1.00 0.00 H new ATOM 0 HE ARG A 265 -5.221 -0.555 9.787 1.00 0.00 H new ATOM 0 HH11 ARG A 265 -5.076 2.920 10.397 1.00 0.00 H new ATOM 0 HH12 ARG A 265 -4.662 2.720 12.103 1.00 0.00 H new ATOM 0 HH21 ARG A 265 -4.692 -0.804 11.978 1.00 0.00 H new ATOM 0 HH22 ARG A 265 -4.445 0.620 12.995 1.00 0.00 H new ATOM 436 N SER A 266 -9.427 -1.610 6.073 1.00 0.00 N ATOM 437 CA SER A 266 -10.783 -2.143 6.123 1.00 0.00 C ATOM 438 C SER A 266 -11.010 -3.157 5.005 1.00 0.00 C ATOM 439 O SER A 266 -11.599 -4.216 5.222 1.00 0.00 O ATOM 440 CB SER A 266 -11.804 -1.009 6.013 1.00 0.00 C ATOM 441 OG SER A 266 -12.054 -0.678 4.658 1.00 0.00 O ATOM 0 H SER A 266 -9.335 -0.741 5.548 1.00 0.00 H new ATOM 0 HA SER A 266 -10.913 -2.648 7.080 1.00 0.00 H new ATOM 0 HB2 SER A 266 -12.735 -1.306 6.496 1.00 0.00 H new ATOM 0 HB3 SER A 266 -11.435 -0.131 6.543 1.00 0.00 H new ATOM 0 HG SER A 266 -12.711 0.048 4.614 1.00 0.00 H new ATOM 447 N CYS A 267 -10.536 -2.824 3.809 1.00 0.00 N ATOM 448 CA CYS A 267 -10.686 -3.703 2.656 1.00 0.00 C ATOM 449 C CYS A 267 -10.041 -5.061 2.919 1.00 0.00 C ATOM 450 O CYS A 267 -8.822 -5.208 2.833 1.00 0.00 O ATOM 451 CB CYS A 267 -10.062 -3.062 1.415 1.00 0.00 C ATOM 452 SG CYS A 267 -10.643 -3.769 -0.160 1.00 0.00 S ATOM 0 H CYS A 267 -10.045 -1.952 3.613 1.00 0.00 H new ATOM 0 HA CYS A 267 -11.751 -3.854 2.482 1.00 0.00 H new ATOM 0 HB2 CYS A 267 -10.279 -1.994 1.423 1.00 0.00 H new ATOM 0 HB3 CYS A 267 -8.979 -3.168 1.471 1.00 0.00 H new ATOM 0 HG CYS A 267 -9.863 -3.379 -1.124 1.00 0.00 H new