USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=8 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 90:sc= 0.366 USER MOD Set 1.2: A 250 CYS SG : rot -45:sc= 0.824 USER MOD Set 1.3: A 263 HIS : no HD1:sc= 0.584 K(o=1.6,f=-3.6!) USER MOD Set 1.4: A 267 CYS SG : rot -167:sc= -0.129 USER MOD Single : A 245 TYR OH : rot 180:sc= 0 USER MOD Single : A 249 GLN : amide:sc= -0.0888 K(o=-0.089,f=-0.91) USER MOD Single : A 252 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 253 SER OG : rot 180:sc= -0.0593 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 180:sc= 0 USER MOD Single : A 264 GLN : amide:sc= -0.0335 K(o=-0.033,f=-1.1) USER MOD Single : A 266 SER OG : rot -35:sc= 0.316 USER MOD ----------------------------------------------------------------- ATOM 102 N PRO A 244 0.024 6.260 -10.542 1.00 0.00 N ATOM 103 CA PRO A 244 -1.322 5.834 -10.147 1.00 0.00 C ATOM 104 C PRO A 244 -1.298 4.622 -9.222 1.00 0.00 C ATOM 105 O PRO A 244 -0.402 3.781 -9.308 1.00 0.00 O ATOM 106 CB PRO A 244 -1.987 5.478 -11.479 1.00 0.00 C ATOM 107 CG PRO A 244 -0.858 5.114 -12.380 1.00 0.00 C ATOM 108 CD PRO A 244 0.337 5.894 -11.934 1.00 0.00 C ATOM 0 HA PRO A 244 -1.847 6.608 -9.587 1.00 0.00 H new ATOM 0 HB2 PRO A 244 -2.685 4.649 -11.364 1.00 0.00 H new ATOM 0 HB3 PRO A 244 -2.555 6.320 -11.876 1.00 0.00 H new ATOM 0 HG2 PRO A 244 -0.658 4.044 -12.332 1.00 0.00 H new ATOM 0 HG3 PRO A 244 -1.103 5.346 -13.416 1.00 0.00 H new ATOM 0 HD2 PRO A 244 1.248 5.298 -11.995 1.00 0.00 H new ATOM 0 HD3 PRO A 244 0.491 6.777 -12.554 1.00 0.00 H new ATOM 116 N TYR A 245 -2.287 4.538 -8.340 1.00 0.00 N ATOM 117 CA TYR A 245 -2.378 3.429 -7.397 1.00 0.00 C ATOM 118 C TYR A 245 -3.608 2.573 -7.681 1.00 0.00 C ATOM 119 O TYR A 245 -4.559 3.024 -8.321 1.00 0.00 O ATOM 120 CB TYR A 245 -2.428 3.954 -5.962 1.00 0.00 C ATOM 121 CG TYR A 245 -1.214 4.767 -5.572 1.00 0.00 C ATOM 122 CD1 TYR A 245 -0.092 4.158 -5.025 1.00 0.00 C ATOM 123 CD2 TYR A 245 -1.189 6.145 -5.752 1.00 0.00 C ATOM 124 CE1 TYR A 245 1.019 4.898 -4.666 1.00 0.00 C ATOM 125 CE2 TYR A 245 -0.083 6.892 -5.398 1.00 0.00 C ATOM 126 CZ TYR A 245 1.019 6.264 -4.855 1.00 0.00 C ATOM 127 OH TYR A 245 2.124 7.004 -4.501 1.00 0.00 O ATOM 0 H TYR A 245 -3.037 5.224 -8.258 1.00 0.00 H new ATOM 0 HA TYR A 245 -1.490 2.809 -7.518 1.00 0.00 H new ATOM 0 HB2 TYR A 245 -3.320 4.568 -5.839 1.00 0.00 H new ATOM 0 HB3 TYR A 245 -2.525 3.110 -5.279 1.00 0.00 H new ATOM 0 HD1 TYR A 245 -0.087 3.088 -4.878 1.00 0.00 H new ATOM 0 HD2 TYR A 245 -2.050 6.640 -6.176 1.00 0.00 H new ATOM 0 HE1 TYR A 245 1.882 4.409 -4.240 1.00 0.00 H new ATOM 0 HE2 TYR A 245 -0.081 7.962 -5.545 1.00 0.00 H new ATOM 0 HH TYR A 245 1.962 7.950 -4.700 1.00 0.00 H new ATOM 137 N LEU A 246 -3.584 1.335 -7.199 1.00 0.00 N ATOM 138 CA LEU A 246 -4.697 0.414 -7.398 1.00 0.00 C ATOM 139 C LEU A 246 -4.732 -0.644 -6.300 1.00 0.00 C ATOM 140 O LEU A 246 -3.722 -1.285 -6.007 1.00 0.00 O ATOM 141 CB LEU A 246 -4.588 -0.260 -8.767 1.00 0.00 C ATOM 142 CG LEU A 246 -5.072 0.565 -9.961 1.00 0.00 C ATOM 143 CD1 LEU A 246 -4.869 -0.204 -11.258 1.00 0.00 C ATOM 144 CD2 LEU A 246 -6.535 0.945 -9.788 1.00 0.00 C ATOM 0 H LEU A 246 -2.805 0.946 -6.667 1.00 0.00 H new ATOM 0 HA LEU A 246 -5.623 0.988 -7.354 1.00 0.00 H new ATOM 0 HB2 LEU A 246 -3.545 -0.529 -8.935 1.00 0.00 H new ATOM 0 HB3 LEU A 246 -5.157 -1.190 -8.739 1.00 0.00 H new ATOM 0 HG LEU A 246 -4.483 1.481 -10.009 1.00 0.00 H new ATOM 0 HD11 LEU A 246 -5.219 0.398 -12.097 1.00 0.00 H new ATOM 0 HD12 LEU A 246 -3.810 -0.426 -11.388 1.00 0.00 H new ATOM 0 HD13 LEU A 246 -5.433 -1.136 -11.220 1.00 0.00 H new ATOM 0 HD21 LEU A 246 -6.863 1.531 -10.646 1.00 0.00 H new ATOM 0 HD22 LEU A 246 -7.139 0.041 -9.714 1.00 0.00 H new ATOM 0 HD23 LEU A 246 -6.653 1.535 -8.879 1.00 0.00 H new ATOM 156 N CYS A 247 -5.902 -0.823 -5.696 1.00 0.00 N ATOM 157 CA CYS A 247 -6.071 -1.805 -4.631 1.00 0.00 C ATOM 158 C CYS A 247 -6.031 -3.225 -5.188 1.00 0.00 C ATOM 159 O CYS A 247 -6.612 -3.509 -6.235 1.00 0.00 O ATOM 160 CB CYS A 247 -7.393 -1.570 -3.897 1.00 0.00 C ATOM 161 SG CYS A 247 -7.586 -2.558 -2.379 1.00 0.00 S ATOM 0 H CYS A 247 -6.747 -0.301 -5.926 1.00 0.00 H new ATOM 0 HA CYS A 247 -5.247 -1.687 -3.928 1.00 0.00 H new ATOM 0 HB2 CYS A 247 -7.472 -0.513 -3.642 1.00 0.00 H new ATOM 0 HB3 CYS A 247 -8.217 -1.798 -4.573 1.00 0.00 H new ATOM 0 HG CYS A 247 -7.109 -1.896 -1.367 1.00 0.00 H new ATOM 166 N GLY A 248 -5.341 -4.114 -4.480 1.00 0.00 N ATOM 167 CA GLY A 248 -5.238 -5.493 -4.919 1.00 0.00 C ATOM 168 C GLY A 248 -6.303 -6.378 -4.304 1.00 0.00 C ATOM 169 O GLY A 248 -6.125 -7.592 -4.199 1.00 0.00 O ATOM 0 H GLY A 248 -4.852 -3.904 -3.610 1.00 0.00 H new ATOM 0 HA2 GLY A 248 -5.320 -5.532 -6.005 1.00 0.00 H new ATOM 0 HA3 GLY A 248 -4.253 -5.881 -4.659 1.00 0.00 H new ATOM 173 N GLN A 249 -7.411 -5.770 -3.894 1.00 0.00 N ATOM 174 CA GLN A 249 -8.508 -6.513 -3.283 1.00 0.00 C ATOM 175 C GLN A 249 -9.826 -6.219 -3.992 1.00 0.00 C ATOM 176 O GLN A 249 -10.652 -7.112 -4.183 1.00 0.00 O ATOM 177 CB GLN A 249 -8.624 -6.161 -1.799 1.00 0.00 C ATOM 178 CG GLN A 249 -7.512 -6.748 -0.945 1.00 0.00 C ATOM 179 CD GLN A 249 -7.848 -8.129 -0.417 1.00 0.00 C ATOM 180 OE1 GLN A 249 -8.984 -8.397 -0.025 1.00 0.00 O ATOM 181 NE2 GLN A 249 -6.859 -9.015 -0.403 1.00 0.00 N ATOM 0 H GLN A 249 -7.573 -4.766 -3.973 1.00 0.00 H new ATOM 0 HA GLN A 249 -8.293 -7.577 -3.382 1.00 0.00 H new ATOM 0 HB2 GLN A 249 -8.620 -5.076 -1.690 1.00 0.00 H new ATOM 0 HB3 GLN A 249 -9.584 -6.516 -1.424 1.00 0.00 H new ATOM 0 HG2 GLN A 249 -6.596 -6.801 -1.534 1.00 0.00 H new ATOM 0 HG3 GLN A 249 -7.313 -6.081 -0.106 1.00 0.00 H new ATOM 0 HE21 GLN A 249 -5.932 -8.750 -0.737 1.00 0.00 H new ATOM 0 HE22 GLN A 249 -7.026 -9.960 -0.058 1.00 0.00 H new ATOM 190 N CYS A 250 -10.016 -4.963 -4.381 1.00 0.00 N ATOM 191 CA CYS A 250 -11.233 -4.550 -5.068 1.00 0.00 C ATOM 192 C CYS A 250 -10.915 -4.005 -6.458 1.00 0.00 C ATOM 193 O CYS A 250 -11.635 -4.269 -7.420 1.00 0.00 O ATOM 194 CB CYS A 250 -11.972 -3.490 -4.249 1.00 0.00 C ATOM 195 SG CYS A 250 -10.924 -2.101 -3.711 1.00 0.00 S ATOM 0 H CYS A 250 -9.341 -4.213 -4.232 1.00 0.00 H new ATOM 0 HA CYS A 250 -11.873 -5.425 -5.178 1.00 0.00 H new ATOM 0 HB2 CYS A 250 -12.798 -3.099 -4.842 1.00 0.00 H new ATOM 0 HB3 CYS A 250 -12.408 -3.964 -3.370 1.00 0.00 H new ATOM 0 HG CYS A 250 -9.803 -2.560 -3.240 1.00 0.00 H new ATOM 200 N GLY A 251 -9.831 -3.241 -6.554 1.00 0.00 N ATOM 201 CA GLY A 251 -9.436 -2.671 -7.828 1.00 0.00 C ATOM 202 C GLY A 251 -9.763 -1.194 -7.929 1.00 0.00 C ATOM 203 O GLY A 251 -9.934 -0.662 -9.026 1.00 0.00 O ATOM 0 H GLY A 251 -9.220 -3.007 -5.772 1.00 0.00 H new ATOM 0 HA2 GLY A 251 -8.365 -2.813 -7.970 1.00 0.00 H new ATOM 0 HA3 GLY A 251 -9.938 -3.207 -8.634 1.00 0.00 H new ATOM 207 N LYS A 252 -9.852 -0.530 -6.782 1.00 0.00 N ATOM 208 CA LYS A 252 -10.161 0.894 -6.743 1.00 0.00 C ATOM 209 C LYS A 252 -8.914 1.729 -7.016 1.00 0.00 C ATOM 210 O LYS A 252 -7.802 1.333 -6.668 1.00 0.00 O ATOM 211 CB LYS A 252 -10.754 1.272 -5.384 1.00 0.00 C ATOM 212 CG LYS A 252 -11.671 2.482 -5.436 1.00 0.00 C ATOM 213 CD LYS A 252 -12.467 2.633 -4.151 1.00 0.00 C ATOM 214 CE LYS A 252 -13.250 3.937 -4.131 1.00 0.00 C ATOM 215 NZ LYS A 252 -13.822 4.220 -2.785 1.00 0.00 N ATOM 0 H LYS A 252 -9.714 -0.956 -5.866 1.00 0.00 H new ATOM 0 HA LYS A 252 -10.894 1.102 -7.522 1.00 0.00 H new ATOM 0 HB2 LYS A 252 -11.311 0.421 -4.991 1.00 0.00 H new ATOM 0 HB3 LYS A 252 -9.942 1.472 -4.685 1.00 0.00 H new ATOM 0 HG2 LYS A 252 -11.079 3.381 -5.606 1.00 0.00 H new ATOM 0 HG3 LYS A 252 -12.355 2.386 -6.280 1.00 0.00 H new ATOM 0 HD2 LYS A 252 -13.154 1.793 -4.046 1.00 0.00 H new ATOM 0 HD3 LYS A 252 -11.791 2.600 -3.297 1.00 0.00 H new ATOM 0 HE2 LYS A 252 -12.597 4.757 -4.428 1.00 0.00 H new ATOM 0 HE3 LYS A 252 -14.055 3.889 -4.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 252 -14.348 5.117 -2.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 252 -14.465 3.450 -2.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 252 -13.053 4.291 -2.089 1.00 0.00 H new ATOM 229 N SER A 253 -9.107 2.888 -7.638 1.00 0.00 N ATOM 230 CA SER A 253 -7.997 3.778 -7.959 1.00 0.00 C ATOM 231 C SER A 253 -7.874 4.888 -6.920 1.00 0.00 C ATOM 232 O SER A 253 -8.873 5.350 -6.367 1.00 0.00 O ATOM 233 CB SER A 253 -8.187 4.384 -9.351 1.00 0.00 C ATOM 234 OG SER A 253 -8.492 3.382 -10.306 1.00 0.00 O ATOM 0 H SER A 253 -10.022 3.233 -7.930 1.00 0.00 H new ATOM 0 HA SER A 253 -7.078 3.192 -7.949 1.00 0.00 H new ATOM 0 HB2 SER A 253 -8.989 5.121 -9.324 1.00 0.00 H new ATOM 0 HB3 SER A 253 -7.280 4.911 -9.649 1.00 0.00 H new ATOM 0 HG SER A 253 -8.610 3.795 -11.187 1.00 0.00 H new ATOM 240 N PHE A 254 -6.642 5.313 -6.660 1.00 0.00 N ATOM 241 CA PHE A 254 -6.387 6.369 -5.688 1.00 0.00 C ATOM 242 C PHE A 254 -5.424 7.409 -6.254 1.00 0.00 C ATOM 243 O PHE A 254 -5.040 7.346 -7.422 1.00 0.00 O ATOM 244 CB PHE A 254 -5.815 5.777 -4.398 1.00 0.00 C ATOM 245 CG PHE A 254 -6.755 4.835 -3.703 1.00 0.00 C ATOM 246 CD1 PHE A 254 -6.843 3.508 -4.094 1.00 0.00 C ATOM 247 CD2 PHE A 254 -7.551 5.275 -2.657 1.00 0.00 C ATOM 248 CE1 PHE A 254 -7.708 2.640 -3.455 1.00 0.00 C ATOM 249 CE2 PHE A 254 -8.417 4.411 -2.015 1.00 0.00 C ATOM 250 CZ PHE A 254 -8.495 3.091 -2.414 1.00 0.00 C ATOM 0 H PHE A 254 -5.805 4.942 -7.109 1.00 0.00 H new ATOM 0 HA PHE A 254 -7.335 6.860 -5.466 1.00 0.00 H new ATOM 0 HB2 PHE A 254 -4.889 5.250 -4.629 1.00 0.00 H new ATOM 0 HB3 PHE A 254 -5.558 6.589 -3.718 1.00 0.00 H new ATOM 0 HD1 PHE A 254 -6.229 3.149 -4.907 1.00 0.00 H new ATOM 0 HD2 PHE A 254 -7.494 6.306 -2.340 1.00 0.00 H new ATOM 0 HE1 PHE A 254 -7.768 1.609 -3.770 1.00 0.00 H new ATOM 0 HE2 PHE A 254 -9.032 4.767 -1.202 1.00 0.00 H new ATOM 0 HZ PHE A 254 -9.170 2.413 -1.913 1.00 0.00 H new ATOM 260 N THR A 255 -5.039 8.368 -5.417 1.00 0.00 N ATOM 261 CA THR A 255 -4.123 9.422 -5.833 1.00 0.00 C ATOM 262 C THR A 255 -2.837 9.389 -5.015 1.00 0.00 C ATOM 263 O THR A 255 -1.750 9.618 -5.543 1.00 0.00 O ATOM 264 CB THR A 255 -4.769 10.814 -5.696 1.00 0.00 C ATOM 265 OG1 THR A 255 -6.136 10.763 -6.121 1.00 0.00 O ATOM 266 CG2 THR A 255 -4.014 11.845 -6.521 1.00 0.00 C ATOM 0 H THR A 255 -5.348 8.436 -4.447 1.00 0.00 H new ATOM 0 HA THR A 255 -3.888 9.240 -6.882 1.00 0.00 H new ATOM 0 HB THR A 255 -4.725 11.109 -4.648 1.00 0.00 H new ATOM 0 HG1 THR A 255 -6.540 11.651 -6.029 1.00 0.00 H new ATOM 0 HG21 THR A 255 -4.489 12.820 -6.408 1.00 0.00 H new ATOM 0 HG22 THR A 255 -2.982 11.902 -6.176 1.00 0.00 H new ATOM 0 HG23 THR A 255 -4.030 11.553 -7.571 1.00 0.00 H new ATOM 274 N GLN A 256 -2.970 9.100 -3.725 1.00 0.00 N ATOM 275 CA GLN A 256 -1.817 9.037 -2.834 1.00 0.00 C ATOM 276 C GLN A 256 -1.725 7.672 -2.160 1.00 0.00 C ATOM 277 O GLN A 256 -2.739 7.018 -1.919 1.00 0.00 O ATOM 278 CB GLN A 256 -1.903 10.137 -1.775 1.00 0.00 C ATOM 279 CG GLN A 256 -1.290 11.456 -2.217 1.00 0.00 C ATOM 280 CD GLN A 256 -1.925 12.652 -1.536 1.00 0.00 C ATOM 281 OE1 GLN A 256 -1.442 13.123 -0.505 1.00 0.00 O ATOM 282 NE2 GLN A 256 -3.013 13.151 -2.109 1.00 0.00 N ATOM 0 H GLN A 256 -3.864 8.906 -3.273 1.00 0.00 H new ATOM 0 HA GLN A 256 -0.918 9.188 -3.432 1.00 0.00 H new ATOM 0 HB2 GLN A 256 -2.949 10.301 -1.517 1.00 0.00 H new ATOM 0 HB3 GLN A 256 -1.401 9.798 -0.869 1.00 0.00 H new ATOM 0 HG2 GLN A 256 -0.221 11.446 -2.002 1.00 0.00 H new ATOM 0 HG3 GLN A 256 -1.397 11.558 -3.297 1.00 0.00 H new ATOM 0 HE21 GLN A 256 -3.379 12.729 -2.963 1.00 0.00 H new ATOM 0 HE22 GLN A 256 -3.483 13.956 -1.696 1.00 0.00 H new ATOM 291 N ARG A 257 -0.502 7.248 -1.858 1.00 0.00 N ATOM 292 CA ARG A 257 -0.277 5.960 -1.213 1.00 0.00 C ATOM 293 C ARG A 257 -0.942 5.916 0.160 1.00 0.00 C ATOM 294 O ARG A 257 -1.452 4.879 0.581 1.00 0.00 O ATOM 295 CB ARG A 257 1.222 5.690 -1.074 1.00 0.00 C ATOM 296 CG ARG A 257 1.971 6.781 -0.326 1.00 0.00 C ATOM 297 CD ARG A 257 3.459 6.477 -0.240 1.00 0.00 C ATOM 298 NE ARG A 257 4.185 6.959 -1.411 1.00 0.00 N ATOM 299 CZ ARG A 257 5.496 6.820 -1.572 1.00 0.00 C ATOM 300 NH1 ARG A 257 6.221 6.216 -0.640 1.00 0.00 N ATOM 301 NH2 ARG A 257 6.085 7.285 -2.666 1.00 0.00 N ATOM 0 H ARG A 257 0.348 7.778 -2.050 1.00 0.00 H new ATOM 0 HA ARG A 257 -0.722 5.186 -1.838 1.00 0.00 H new ATOM 0 HB2 ARG A 257 1.365 4.742 -0.556 1.00 0.00 H new ATOM 0 HB3 ARG A 257 1.656 5.579 -2.068 1.00 0.00 H new ATOM 0 HG2 ARG A 257 1.822 7.736 -0.829 1.00 0.00 H new ATOM 0 HG3 ARG A 257 1.561 6.882 0.679 1.00 0.00 H new ATOM 0 HD2 ARG A 257 3.872 6.938 0.657 1.00 0.00 H new ATOM 0 HD3 ARG A 257 3.604 5.401 -0.141 1.00 0.00 H new ATOM 0 HE ARG A 257 3.656 7.428 -2.146 1.00 0.00 H new ATOM 0 HH11 ARG A 257 5.772 5.857 0.203 1.00 0.00 H new ATOM 0 HH12 ARG A 257 7.228 6.110 -0.766 1.00 0.00 H new ATOM 0 HH21 ARG A 257 5.531 7.750 -3.385 1.00 0.00 H new ATOM 0 HH22 ARG A 257 7.092 7.177 -2.788 1.00 0.00 H new ATOM 315 N GLY A 258 -0.931 7.051 0.854 1.00 0.00 N ATOM 316 CA GLY A 258 -1.534 7.120 2.172 1.00 0.00 C ATOM 317 C GLY A 258 -2.989 6.694 2.166 1.00 0.00 C ATOM 318 O GLY A 258 -3.399 5.850 2.963 1.00 0.00 O ATOM 0 H GLY A 258 -0.515 7.923 0.527 1.00 0.00 H new ATOM 0 HA2 GLY A 258 -0.975 6.484 2.858 1.00 0.00 H new ATOM 0 HA3 GLY A 258 -1.458 8.140 2.550 1.00 0.00 H new ATOM 322 N SER A 259 -3.772 7.281 1.267 1.00 0.00 N ATOM 323 CA SER A 259 -5.191 6.962 1.165 1.00 0.00 C ATOM 324 C SER A 259 -5.396 5.472 0.911 1.00 0.00 C ATOM 325 O SER A 259 -6.326 4.862 1.440 1.00 0.00 O ATOM 326 CB SER A 259 -5.839 7.776 0.043 1.00 0.00 C ATOM 327 OG SER A 259 -7.233 7.531 -0.025 1.00 0.00 O ATOM 0 H SER A 259 -3.448 7.980 0.599 1.00 0.00 H new ATOM 0 HA SER A 259 -5.665 7.220 2.112 1.00 0.00 H new ATOM 0 HB2 SER A 259 -5.661 8.838 0.211 1.00 0.00 H new ATOM 0 HB3 SER A 259 -5.375 7.522 -0.910 1.00 0.00 H new ATOM 0 HG SER A 259 -7.624 8.064 -0.749 1.00 0.00 H new ATOM 333 N LEU A 260 -4.521 4.891 0.098 1.00 0.00 N ATOM 334 CA LEU A 260 -4.603 3.471 -0.228 1.00 0.00 C ATOM 335 C LEU A 260 -4.410 2.615 1.020 1.00 0.00 C ATOM 336 O LEU A 260 -5.021 1.556 1.158 1.00 0.00 O ATOM 337 CB LEU A 260 -3.553 3.107 -1.279 1.00 0.00 C ATOM 338 CG LEU A 260 -3.450 1.624 -1.638 1.00 0.00 C ATOM 339 CD1 LEU A 260 -4.675 1.179 -2.424 1.00 0.00 C ATOM 340 CD2 LEU A 260 -2.180 1.355 -2.431 1.00 0.00 C ATOM 0 H LEU A 260 -3.746 5.381 -0.348 1.00 0.00 H new ATOM 0 HA LEU A 260 -5.595 3.272 -0.633 1.00 0.00 H new ATOM 0 HB2 LEU A 260 -3.769 3.667 -2.189 1.00 0.00 H new ATOM 0 HB3 LEU A 260 -2.579 3.443 -0.922 1.00 0.00 H new ATOM 0 HG LEU A 260 -3.407 1.048 -0.714 1.00 0.00 H new ATOM 0 HD11 LEU A 260 -4.584 0.121 -2.671 1.00 0.00 H new ATOM 0 HD12 LEU A 260 -5.570 1.336 -1.822 1.00 0.00 H new ATOM 0 HD13 LEU A 260 -4.749 1.761 -3.343 1.00 0.00 H new ATOM 0 HD21 LEU A 260 -2.123 0.295 -2.678 1.00 0.00 H new ATOM 0 HD22 LEU A 260 -2.194 1.941 -3.350 1.00 0.00 H new ATOM 0 HD23 LEU A 260 -1.312 1.636 -1.834 1.00 0.00 H new ATOM 352 N ALA A 261 -3.556 3.082 1.925 1.00 0.00 N ATOM 353 CA ALA A 261 -3.286 2.361 3.163 1.00 0.00 C ATOM 354 C ALA A 261 -4.527 2.300 4.046 1.00 0.00 C ATOM 355 O ALA A 261 -4.978 1.220 4.428 1.00 0.00 O ATOM 356 CB ALA A 261 -2.133 3.013 3.912 1.00 0.00 C ATOM 0 H ALA A 261 -3.040 3.956 1.824 1.00 0.00 H new ATOM 0 HA ALA A 261 -3.006 1.339 2.906 1.00 0.00 H new ATOM 0 HB1 ALA A 261 -1.942 2.465 4.834 1.00 0.00 H new ATOM 0 HB2 ALA A 261 -1.239 2.997 3.289 1.00 0.00 H new ATOM 0 HB3 ALA A 261 -2.391 4.045 4.150 1.00 0.00 H new ATOM 362 N VAL A 262 -5.076 3.467 4.368 1.00 0.00 N ATOM 363 CA VAL A 262 -6.266 3.547 5.206 1.00 0.00 C ATOM 364 C VAL A 262 -7.379 2.655 4.667 1.00 0.00 C ATOM 365 O VAL A 262 -8.200 2.140 5.427 1.00 0.00 O ATOM 366 CB VAL A 262 -6.786 4.994 5.307 1.00 0.00 C ATOM 367 CG1 VAL A 262 -8.010 5.060 6.208 1.00 0.00 C ATOM 368 CG2 VAL A 262 -5.690 5.919 5.812 1.00 0.00 C ATOM 0 H VAL A 262 -4.715 4.370 4.061 1.00 0.00 H new ATOM 0 HA VAL A 262 -5.977 3.203 6.199 1.00 0.00 H new ATOM 0 HB VAL A 262 -7.080 5.327 4.312 1.00 0.00 H new ATOM 0 HG11 VAL A 262 -8.363 6.090 6.267 1.00 0.00 H new ATOM 0 HG12 VAL A 262 -8.798 4.429 5.798 1.00 0.00 H new ATOM 0 HG13 VAL A 262 -7.747 4.709 7.206 1.00 0.00 H new ATOM 0 HG21 VAL A 262 -6.074 6.937 5.877 1.00 0.00 H new ATOM 0 HG22 VAL A 262 -5.363 5.591 6.799 1.00 0.00 H new ATOM 0 HG23 VAL A 262 -4.846 5.893 5.123 1.00 0.00 H new ATOM 378 N HIS A 263 -7.400 2.476 3.350 1.00 0.00 N ATOM 379 CA HIS A 263 -8.412 1.644 2.708 1.00 0.00 C ATOM 380 C HIS A 263 -8.124 0.163 2.938 1.00 0.00 C ATOM 381 O HIS A 263 -8.976 -0.574 3.434 1.00 0.00 O ATOM 382 CB HIS A 263 -8.468 1.938 1.209 1.00 0.00 C ATOM 383 CG HIS A 263 -9.364 1.009 0.449 1.00 0.00 C ATOM 384 ND1 HIS A 263 -10.737 1.015 0.576 1.00 0.00 N ATOM 385 CD2 HIS A 263 -9.076 0.041 -0.452 1.00 0.00 C ATOM 386 CE1 HIS A 263 -11.255 0.091 -0.212 1.00 0.00 C ATOM 387 NE2 HIS A 263 -10.268 -0.515 -0.848 1.00 0.00 N ATOM 0 H HIS A 263 -6.729 2.895 2.707 1.00 0.00 H new ATOM 0 HA HIS A 263 -9.378 1.881 3.153 1.00 0.00 H new ATOM 0 HB2 HIS A 263 -8.810 2.962 1.061 1.00 0.00 H new ATOM 0 HB3 HIS A 263 -7.461 1.876 0.797 1.00 0.00 H new ATOM 0 HD2 HIS A 263 -8.092 -0.242 -0.796 1.00 0.00 H new ATOM 0 HE1 HIS A 263 -12.306 -0.132 -0.319 1.00 0.00 H new ATOM 0 HE2 HIS A 263 -10.374 -1.272 -1.523 1.00 0.00 H new ATOM 395 N GLN A 264 -6.920 -0.264 2.573 1.00 0.00 N ATOM 396 CA GLN A 264 -6.521 -1.657 2.738 1.00 0.00 C ATOM 397 C GLN A 264 -6.665 -2.095 4.191 1.00 0.00 C ATOM 398 O GLN A 264 -6.858 -3.277 4.477 1.00 0.00 O ATOM 399 CB GLN A 264 -5.077 -1.854 2.274 1.00 0.00 C ATOM 400 CG GLN A 264 -4.926 -1.914 0.763 1.00 0.00 C ATOM 401 CD GLN A 264 -3.492 -1.717 0.311 1.00 0.00 C ATOM 402 OE1 GLN A 264 -2.574 -1.659 1.129 1.00 0.00 O ATOM 403 NE2 GLN A 264 -3.292 -1.613 -0.998 1.00 0.00 N ATOM 0 H GLN A 264 -6.204 0.334 2.161 1.00 0.00 H new ATOM 0 HA GLN A 264 -7.179 -2.273 2.125 1.00 0.00 H new ATOM 0 HB2 GLN A 264 -4.466 -1.038 2.660 1.00 0.00 H new ATOM 0 HB3 GLN A 264 -4.688 -2.776 2.706 1.00 0.00 H new ATOM 0 HG2 GLN A 264 -5.287 -2.878 0.404 1.00 0.00 H new ATOM 0 HG3 GLN A 264 -5.555 -1.148 0.308 1.00 0.00 H new ATOM 0 HE21 GLN A 264 -4.082 -1.667 -1.641 1.00 0.00 H new ATOM 0 HE22 GLN A 264 -2.348 -1.479 -1.361 1.00 0.00 H new ATOM 412 N ARG A 265 -6.571 -1.136 5.106 1.00 0.00 N ATOM 413 CA ARG A 265 -6.689 -1.424 6.530 1.00 0.00 C ATOM 414 C ARG A 265 -8.018 -2.107 6.838 1.00 0.00 C ATOM 415 O ARG A 265 -8.132 -2.860 7.805 1.00 0.00 O ATOM 416 CB ARG A 265 -6.565 -0.136 7.345 1.00 0.00 C ATOM 417 CG ARG A 265 -5.129 0.323 7.544 1.00 0.00 C ATOM 418 CD ARG A 265 -4.970 1.109 8.836 1.00 0.00 C ATOM 419 NE ARG A 265 -3.613 1.625 8.998 1.00 0.00 N ATOM 420 CZ ARG A 265 -2.576 0.870 9.342 1.00 0.00 C ATOM 421 NH1 ARG A 265 -2.739 -0.428 9.557 1.00 0.00 N ATOM 422 NH2 ARG A 265 -1.372 1.413 9.470 1.00 0.00 N ATOM 0 H ARG A 265 -6.413 -0.152 4.886 1.00 0.00 H new ATOM 0 HA ARG A 265 -5.880 -2.100 6.806 1.00 0.00 H new ATOM 0 HB2 ARG A 265 -7.125 0.655 6.846 1.00 0.00 H new ATOM 0 HB3 ARG A 265 -7.028 -0.287 8.320 1.00 0.00 H new ATOM 0 HG2 ARG A 265 -4.468 -0.543 7.560 1.00 0.00 H new ATOM 0 HG3 ARG A 265 -4.823 0.942 6.700 1.00 0.00 H new ATOM 0 HD2 ARG A 265 -5.677 1.939 8.845 1.00 0.00 H new ATOM 0 HD3 ARG A 265 -5.218 0.469 9.683 1.00 0.00 H new ATOM 0 HE ARG A 265 -3.453 2.620 8.838 1.00 0.00 H new ATOM 0 HH11 ARG A 265 -3.663 -0.849 9.458 1.00 0.00 H new ATOM 0 HH12 ARG A 265 -1.941 -1.005 9.821 1.00 0.00 H new ATOM 0 HH21 ARG A 265 -1.242 2.411 9.304 1.00 0.00 H new ATOM 0 HH22 ARG A 265 -0.576 0.832 9.734 1.00 0.00 H new ATOM 436 N SER A 266 -9.022 -1.838 6.009 1.00 0.00 N ATOM 437 CA SER A 266 -10.345 -2.423 6.195 1.00 0.00 C ATOM 438 C SER A 266 -10.683 -3.376 5.052 1.00 0.00 C ATOM 439 O SER A 266 -11.264 -4.440 5.267 1.00 0.00 O ATOM 440 CB SER A 266 -11.404 -1.322 6.287 1.00 0.00 C ATOM 441 OG SER A 266 -11.534 -0.636 5.054 1.00 0.00 O ATOM 0 H SER A 266 -8.944 -1.219 5.202 1.00 0.00 H new ATOM 0 HA SER A 266 -10.338 -2.989 7.127 1.00 0.00 H new ATOM 0 HB2 SER A 266 -12.363 -1.758 6.567 1.00 0.00 H new ATOM 0 HB3 SER A 266 -11.133 -0.617 7.072 1.00 0.00 H new ATOM 0 HG SER A 266 -10.659 -0.580 4.617 1.00 0.00 H new ATOM 447 N CYS A 267 -10.315 -2.986 3.837 1.00 0.00 N ATOM 448 CA CYS A 267 -10.578 -3.803 2.658 1.00 0.00 C ATOM 449 C CYS A 267 -10.063 -5.226 2.857 1.00 0.00 C ATOM 450 O CYS A 267 -8.859 -5.474 2.803 1.00 0.00 O ATOM 451 CB CYS A 267 -9.924 -3.180 1.424 1.00 0.00 C ATOM 452 SG CYS A 267 -10.624 -3.753 -0.158 1.00 0.00 S ATOM 0 H CYS A 267 -9.833 -2.108 3.642 1.00 0.00 H new ATOM 0 HA CYS A 267 -11.657 -3.843 2.507 1.00 0.00 H new ATOM 0 HB2 CYS A 267 -10.023 -2.096 1.482 1.00 0.00 H new ATOM 0 HB3 CYS A 267 -8.857 -3.404 1.439 1.00 0.00 H new ATOM 0 HG CYS A 267 -9.849 -3.384 -1.134 1.00 0.00 H new