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= 0.255 USER MOD Set 1.2: A 250 CYS SG : rot -44:sc= 0.992 USER MOD Set 1.3: A 263 HIS : no HD1:sc= 0.722 K(o=1.7,f=-4.5!) USER MOD Set 1.4: A 267 CYS SG : rot 118:sc= -0.237 USER MOD Single : A 245 TYR OH : rot 180:sc= -0.0597 USER MOD Single : A 249 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 252 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 180:sc= -0.268 USER MOD Single : A 264 GLN : amide:sc= -0.0809 K(o=-0.081,f=-0.81) USER MOD Single : A 266 SER OG : rot 180:sc=0.000341 USER MOD ----------------------------------------------------------------- ATOM 102 N PRO A 244 0.089 6.213 -10.681 1.00 0.00 N ATOM 103 CA PRO A 244 -1.256 5.815 -10.253 1.00 0.00 C ATOM 104 C PRO A 244 -1.233 4.622 -9.304 1.00 0.00 C ATOM 105 O PRO A 244 -0.270 3.855 -9.278 1.00 0.00 O ATOM 106 CB PRO A 244 -1.950 5.442 -11.565 1.00 0.00 C ATOM 107 CG PRO A 244 -0.843 5.040 -12.478 1.00 0.00 C ATOM 108 CD PRO A 244 0.372 5.810 -12.069 1.00 0.00 C ATOM 0 HA PRO A 244 -1.759 6.608 -9.700 1.00 0.00 H new ATOM 0 HB2 PRO A 244 -2.659 4.627 -11.420 1.00 0.00 H new ATOM 0 HB3 PRO A 244 -2.511 6.284 -11.970 1.00 0.00 H new ATOM 0 HG2 PRO A 244 -0.659 3.968 -12.410 1.00 0.00 H new ATOM 0 HG3 PRO A 244 -1.103 5.254 -13.515 1.00 0.00 H new ATOM 0 HD2 PRO A 244 1.272 5.198 -12.131 1.00 0.00 H new ATOM 0 HD3 PRO A 244 0.531 6.676 -12.712 1.00 0.00 H new ATOM 116 N TYR A 245 -2.299 4.470 -8.526 1.00 0.00 N ATOM 117 CA TYR A 245 -2.400 3.371 -7.574 1.00 0.00 C ATOM 118 C TYR A 245 -3.605 2.489 -7.886 1.00 0.00 C ATOM 119 O TYR A 245 -4.535 2.909 -8.576 1.00 0.00 O ATOM 120 CB TYR A 245 -2.506 3.912 -6.147 1.00 0.00 C ATOM 121 CG TYR A 245 -1.254 4.613 -5.670 1.00 0.00 C ATOM 122 CD1 TYR A 245 -0.142 3.888 -5.261 1.00 0.00 C ATOM 123 CD2 TYR A 245 -1.183 6.000 -5.630 1.00 0.00 C ATOM 124 CE1 TYR A 245 1.004 4.525 -4.824 1.00 0.00 C ATOM 125 CE2 TYR A 245 -0.041 6.645 -5.196 1.00 0.00 C ATOM 126 CZ TYR A 245 1.049 5.903 -4.794 1.00 0.00 C ATOM 127 OH TYR A 245 2.189 6.540 -4.360 1.00 0.00 O ATOM 0 H TYR A 245 -3.105 5.094 -8.536 1.00 0.00 H new ATOM 0 HA TYR A 245 -1.497 2.766 -7.660 1.00 0.00 H new ATOM 0 HB2 TYR A 245 -3.344 4.607 -6.092 1.00 0.00 H new ATOM 0 HB3 TYR A 245 -2.731 3.087 -5.471 1.00 0.00 H new ATOM 0 HD1 TYR A 245 -0.173 2.809 -5.285 1.00 0.00 H new ATOM 0 HD2 TYR A 245 -2.036 6.584 -5.944 1.00 0.00 H new ATOM 0 HE1 TYR A 245 1.860 3.947 -4.508 1.00 0.00 H new ATOM 0 HE2 TYR A 245 -0.002 7.724 -5.172 1.00 0.00 H new ATOM 0 HH TYR A 245 2.057 7.510 -4.401 1.00 0.00 H new ATOM 137 N LEU A 246 -3.582 1.264 -7.373 1.00 0.00 N ATOM 138 CA LEU A 246 -4.672 0.320 -7.595 1.00 0.00 C ATOM 139 C LEU A 246 -4.736 -0.711 -6.473 1.00 0.00 C ATOM 140 O LEU A 246 -3.771 -1.432 -6.222 1.00 0.00 O ATOM 141 CB LEU A 246 -4.496 -0.384 -8.942 1.00 0.00 C ATOM 142 CG LEU A 246 -4.943 0.403 -10.174 1.00 0.00 C ATOM 143 CD1 LEU A 246 -4.674 -0.393 -11.442 1.00 0.00 C ATOM 144 CD2 LEU A 246 -6.417 0.763 -10.071 1.00 0.00 C ATOM 0 H LEU A 246 -2.820 0.901 -6.800 1.00 0.00 H new ATOM 0 HA LEU A 246 -5.608 0.878 -7.604 1.00 0.00 H new ATOM 0 HB2 LEU A 246 -3.443 -0.639 -9.061 1.00 0.00 H new ATOM 0 HB3 LEU A 246 -5.050 -1.322 -8.914 1.00 0.00 H new ATOM 0 HG LEU A 246 -4.367 1.327 -10.220 1.00 0.00 H new ATOM 0 HD11 LEU A 246 -4.999 0.183 -12.309 1.00 0.00 H new ATOM 0 HD12 LEU A 246 -3.607 -0.600 -11.522 1.00 0.00 H new ATOM 0 HD13 LEU A 246 -5.224 -1.333 -11.405 1.00 0.00 H new ATOM 0 HD21 LEU A 246 -6.718 1.323 -10.957 1.00 0.00 H new ATOM 0 HD22 LEU A 246 -7.010 -0.149 -10.000 1.00 0.00 H new ATOM 0 HD23 LEU A 246 -6.581 1.373 -9.183 1.00 0.00 H new ATOM 156 N CYS A 247 -5.882 -0.777 -5.803 1.00 0.00 N ATOM 157 CA CYS A 247 -6.075 -1.721 -4.709 1.00 0.00 C ATOM 158 C CYS A 247 -6.054 -3.159 -5.221 1.00 0.00 C ATOM 159 O CYS A 247 -6.630 -3.466 -6.263 1.00 0.00 O ATOM 160 CB CYS A 247 -7.398 -1.442 -3.994 1.00 0.00 C ATOM 161 SG CYS A 247 -7.640 -2.413 -2.472 1.00 0.00 S ATOM 0 H CYS A 247 -6.691 -0.188 -5.999 1.00 0.00 H new ATOM 0 HA CYS A 247 -5.254 -1.593 -4.003 1.00 0.00 H new ATOM 0 HB2 CYS A 247 -7.449 -0.381 -3.747 1.00 0.00 H new ATOM 0 HB3 CYS A 247 -8.220 -1.650 -4.679 1.00 0.00 H new ATOM 0 HG CYS A 247 -7.157 -1.758 -1.458 1.00 0.00 H new ATOM 166 N GLY A 248 -5.385 -4.036 -4.478 1.00 0.00 N ATOM 167 CA GLY A 248 -5.301 -5.430 -4.872 1.00 0.00 C ATOM 168 C GLY A 248 -6.383 -6.279 -4.234 1.00 0.00 C ATOM 169 O GLY A 248 -6.216 -7.487 -4.071 1.00 0.00 O ATOM 0 H GLY A 248 -4.900 -3.806 -3.611 1.00 0.00 H new ATOM 0 HA2 GLY A 248 -5.379 -5.503 -5.957 1.00 0.00 H new ATOM 0 HA3 GLY A 248 -4.323 -5.824 -4.595 1.00 0.00 H new ATOM 173 N GLN A 249 -7.493 -5.645 -3.871 1.00 0.00 N ATOM 174 CA GLN A 249 -8.605 -6.351 -3.245 1.00 0.00 C ATOM 175 C GLN A 249 -9.909 -6.082 -3.989 1.00 0.00 C ATOM 176 O GLN A 249 -10.742 -6.975 -4.146 1.00 0.00 O ATOM 177 CB GLN A 249 -8.744 -5.930 -1.781 1.00 0.00 C ATOM 178 CG GLN A 249 -7.590 -6.389 -0.904 1.00 0.00 C ATOM 179 CD GLN A 249 -7.823 -7.763 -0.306 1.00 0.00 C ATOM 180 OE1 GLN A 249 -7.308 -8.764 -0.805 1.00 0.00 O ATOM 181 NE2 GLN A 249 -8.601 -7.817 0.768 1.00 0.00 N ATOM 0 H GLN A 249 -7.646 -4.645 -3.999 1.00 0.00 H new ATOM 0 HA GLN A 249 -8.396 -7.420 -3.291 1.00 0.00 H new ATOM 0 HB2 GLN A 249 -8.819 -4.844 -1.729 1.00 0.00 H new ATOM 0 HB3 GLN A 249 -9.675 -6.333 -1.382 1.00 0.00 H new ATOM 0 HG2 GLN A 249 -6.674 -6.404 -1.494 1.00 0.00 H new ATOM 0 HG3 GLN A 249 -7.440 -5.668 -0.101 1.00 0.00 H new ATOM 0 HE21 GLN A 249 -9.007 -6.962 1.147 1.00 0.00 H new ATOM 0 HE22 GLN A 249 -8.793 -8.714 1.214 1.00 0.00 H new ATOM 190 N CYS A 250 -10.080 -4.846 -4.446 1.00 0.00 N ATOM 191 CA CYS A 250 -11.282 -4.459 -5.174 1.00 0.00 C ATOM 192 C CYS A 250 -10.936 -3.981 -6.581 1.00 0.00 C ATOM 193 O CYS A 250 -11.640 -4.287 -7.543 1.00 0.00 O ATOM 194 CB CYS A 250 -12.028 -3.357 -4.419 1.00 0.00 C ATOM 195 SG CYS A 250 -10.970 -1.970 -3.892 1.00 0.00 S ATOM 0 H CYS A 250 -9.401 -4.095 -4.325 1.00 0.00 H new ATOM 0 HA CYS A 250 -11.925 -5.335 -5.255 1.00 0.00 H new ATOM 0 HB2 CYS A 250 -12.825 -2.971 -5.055 1.00 0.00 H new ATOM 0 HB3 CYS A 250 -12.504 -3.792 -3.540 1.00 0.00 H new ATOM 0 HG CYS A 250 -9.865 -2.434 -3.388 1.00 0.00 H new ATOM 200 N GLY A 251 -9.846 -3.229 -6.694 1.00 0.00 N ATOM 201 CA GLY A 251 -9.425 -2.722 -7.987 1.00 0.00 C ATOM 202 C GLY A 251 -9.743 -1.250 -8.164 1.00 0.00 C ATOM 203 O GLY A 251 -9.846 -0.760 -9.288 1.00 0.00 O ATOM 0 H GLY A 251 -9.247 -2.962 -5.913 1.00 0.00 H new ATOM 0 HA2 GLY A 251 -8.352 -2.875 -8.102 1.00 0.00 H new ATOM 0 HA3 GLY A 251 -9.915 -3.294 -8.775 1.00 0.00 H new ATOM 207 N LYS A 252 -9.901 -0.543 -7.050 1.00 0.00 N ATOM 208 CA LYS A 252 -10.209 0.882 -7.085 1.00 0.00 C ATOM 209 C LYS A 252 -8.966 1.700 -7.417 1.00 0.00 C ATOM 210 O LYS A 252 -7.879 1.150 -7.596 1.00 0.00 O ATOM 211 CB LYS A 252 -10.786 1.333 -5.741 1.00 0.00 C ATOM 212 CG LYS A 252 -12.301 1.251 -5.671 1.00 0.00 C ATOM 213 CD LYS A 252 -12.798 1.332 -4.238 1.00 0.00 C ATOM 214 CE LYS A 252 -14.318 1.320 -4.173 1.00 0.00 C ATOM 215 NZ LYS A 252 -14.825 1.960 -2.928 1.00 0.00 N ATOM 0 H LYS A 252 -9.821 -0.934 -6.111 1.00 0.00 H new ATOM 0 HA LYS A 252 -10.951 1.049 -7.866 1.00 0.00 H new ATOM 0 HB2 LYS A 252 -10.360 0.718 -4.948 1.00 0.00 H new ATOM 0 HB3 LYS A 252 -10.477 2.360 -5.549 1.00 0.00 H new ATOM 0 HG2 LYS A 252 -12.737 2.061 -6.255 1.00 0.00 H new ATOM 0 HG3 LYS A 252 -12.637 0.317 -6.121 1.00 0.00 H new ATOM 0 HD2 LYS A 252 -12.402 0.493 -3.666 1.00 0.00 H new ATOM 0 HD3 LYS A 252 -12.420 2.242 -3.772 1.00 0.00 H new ATOM 0 HE2 LYS A 252 -14.723 1.842 -5.040 1.00 0.00 H new ATOM 0 HE3 LYS A 252 -14.676 0.292 -4.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 252 -15.865 1.932 -2.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 252 -14.460 1.447 -2.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 252 -14.505 2.949 -2.891 1.00 0.00 H new ATOM 229 N SER A 253 -9.133 3.016 -7.497 1.00 0.00 N ATOM 230 CA SER A 253 -8.024 3.910 -7.810 1.00 0.00 C ATOM 231 C SER A 253 -7.717 4.828 -6.630 1.00 0.00 C ATOM 232 O SER A 253 -8.572 5.072 -5.779 1.00 0.00 O ATOM 233 CB SER A 253 -8.348 4.745 -9.050 1.00 0.00 C ATOM 234 OG SER A 253 -7.927 4.088 -10.232 1.00 0.00 O ATOM 0 H SER A 253 -10.026 3.487 -7.349 1.00 0.00 H new ATOM 0 HA SER A 253 -7.144 3.300 -8.012 1.00 0.00 H new ATOM 0 HB2 SER A 253 -9.421 4.931 -9.096 1.00 0.00 H new ATOM 0 HB3 SER A 253 -7.859 5.716 -8.976 1.00 0.00 H new ATOM 0 HG SER A 253 -8.147 4.642 -11.010 1.00 0.00 H new ATOM 240 N PHE A 254 -6.489 5.334 -6.587 1.00 0.00 N ATOM 241 CA PHE A 254 -6.066 6.225 -5.512 1.00 0.00 C ATOM 242 C PHE A 254 -4.967 7.169 -5.989 1.00 0.00 C ATOM 243 O PHE A 254 -4.150 6.812 -6.839 1.00 0.00 O ATOM 244 CB PHE A 254 -5.573 5.413 -4.313 1.00 0.00 C ATOM 245 CG PHE A 254 -6.657 4.624 -3.636 1.00 0.00 C ATOM 246 CD1 PHE A 254 -7.428 5.196 -2.637 1.00 0.00 C ATOM 247 CD2 PHE A 254 -6.905 3.310 -4.000 1.00 0.00 C ATOM 248 CE1 PHE A 254 -8.425 4.472 -2.012 1.00 0.00 C ATOM 249 CE2 PHE A 254 -7.902 2.581 -3.379 1.00 0.00 C ATOM 250 CZ PHE A 254 -8.663 3.163 -2.384 1.00 0.00 C ATOM 0 H PHE A 254 -5.769 5.143 -7.284 1.00 0.00 H new ATOM 0 HA PHE A 254 -6.926 6.822 -5.208 1.00 0.00 H new ATOM 0 HB2 PHE A 254 -4.791 4.730 -4.644 1.00 0.00 H new ATOM 0 HB3 PHE A 254 -5.120 6.089 -3.588 1.00 0.00 H new ATOM 0 HD1 PHE A 254 -7.248 6.220 -2.343 1.00 0.00 H new ATOM 0 HD2 PHE A 254 -6.313 2.850 -4.777 1.00 0.00 H new ATOM 0 HE1 PHE A 254 -9.018 4.929 -1.233 1.00 0.00 H new ATOM 0 HE2 PHE A 254 -8.086 1.558 -3.671 1.00 0.00 H new ATOM 0 HZ PHE A 254 -9.443 2.596 -1.898 1.00 0.00 H new ATOM 260 N THR A 255 -4.952 8.378 -5.436 1.00 0.00 N ATOM 261 CA THR A 255 -3.956 9.375 -5.805 1.00 0.00 C ATOM 262 C THR A 255 -2.897 9.523 -4.718 1.00 0.00 C ATOM 263 O THR A 255 -1.767 9.927 -4.991 1.00 0.00 O ATOM 264 CB THR A 255 -4.604 10.749 -6.064 1.00 0.00 C ATOM 265 OG1 THR A 255 -3.596 11.712 -6.390 1.00 0.00 O ATOM 266 CG2 THR A 255 -5.386 11.217 -4.846 1.00 0.00 C ATOM 0 H THR A 255 -5.619 8.690 -4.730 1.00 0.00 H new ATOM 0 HA THR A 255 -3.485 9.025 -6.723 1.00 0.00 H new ATOM 0 HB THR A 255 -5.294 10.649 -6.902 1.00 0.00 H new ATOM 0 HG1 THR A 255 -4.016 12.582 -6.555 1.00 0.00 H new ATOM 0 HG21 THR A 255 -5.834 12.189 -5.053 1.00 0.00 H new ATOM 0 HG22 THR A 255 -6.171 10.496 -4.619 1.00 0.00 H new ATOM 0 HG23 THR A 255 -4.713 11.302 -3.992 1.00 0.00 H new ATOM 274 N GLN A 256 -3.271 9.192 -3.486 1.00 0.00 N ATOM 275 CA GLN A 256 -2.352 9.289 -2.358 1.00 0.00 C ATOM 276 C GLN A 256 -2.007 7.905 -1.817 1.00 0.00 C ATOM 277 O GLN A 256 -2.894 7.116 -1.491 1.00 0.00 O ATOM 278 CB GLN A 256 -2.962 10.145 -1.247 1.00 0.00 C ATOM 279 CG GLN A 256 -2.883 11.639 -1.518 1.00 0.00 C ATOM 280 CD GLN A 256 -3.372 12.471 -0.349 1.00 0.00 C ATOM 281 OE1 GLN A 256 -4.561 12.772 -0.240 1.00 0.00 O ATOM 282 NE2 GLN A 256 -2.454 12.849 0.534 1.00 0.00 N ATOM 0 H GLN A 256 -4.203 8.855 -3.244 1.00 0.00 H new ATOM 0 HA GLN A 256 -1.435 9.762 -2.709 1.00 0.00 H new ATOM 0 HB2 GLN A 256 -4.006 9.863 -1.114 1.00 0.00 H new ATOM 0 HB3 GLN A 256 -2.451 9.927 -0.309 1.00 0.00 H new ATOM 0 HG2 GLN A 256 -1.852 11.909 -1.745 1.00 0.00 H new ATOM 0 HG3 GLN A 256 -3.476 11.876 -2.401 1.00 0.00 H new ATOM 0 HE21 GLN A 256 -1.479 12.577 0.405 1.00 0.00 H new ATOM 0 HE22 GLN A 256 -2.724 13.411 1.341 1.00 0.00 H new ATOM 291 N ARG A 257 -0.713 7.617 -1.725 1.00 0.00 N ATOM 292 CA ARG A 257 -0.251 6.327 -1.225 1.00 0.00 C ATOM 293 C ARG A 257 -0.870 6.018 0.135 1.00 0.00 C ATOM 294 O ARG A 257 -1.239 4.879 0.416 1.00 0.00 O ATOM 295 CB ARG A 257 1.275 6.315 -1.118 1.00 0.00 C ATOM 296 CG ARG A 257 1.875 4.919 -1.134 1.00 0.00 C ATOM 297 CD ARG A 257 3.314 4.925 -0.642 1.00 0.00 C ATOM 298 NE ARG A 257 3.394 4.865 0.815 1.00 0.00 N ATOM 299 CZ ARG A 257 4.530 4.983 1.494 1.00 0.00 C ATOM 300 NH1 ARG A 257 5.675 5.167 0.851 1.00 0.00 N ATOM 301 NH2 ARG A 257 4.522 4.918 2.820 1.00 0.00 N ATOM 0 H ARG A 257 0.034 8.259 -1.990 1.00 0.00 H new ATOM 0 HA ARG A 257 -0.565 5.558 -1.931 1.00 0.00 H new ATOM 0 HB2 ARG A 257 1.693 6.891 -1.944 1.00 0.00 H new ATOM 0 HB3 ARG A 257 1.570 6.818 -0.197 1.00 0.00 H new ATOM 0 HG2 ARG A 257 1.278 4.258 -0.506 1.00 0.00 H new ATOM 0 HG3 ARG A 257 1.837 4.517 -2.147 1.00 0.00 H new ATOM 0 HD2 ARG A 257 3.847 4.076 -1.070 1.00 0.00 H new ATOM 0 HD3 ARG A 257 3.814 5.826 -0.996 1.00 0.00 H new ATOM 0 HE ARG A 257 2.531 4.725 1.340 1.00 0.00 H new ATOM 0 HH11 ARG A 257 5.685 5.218 -0.168 1.00 0.00 H new ATOM 0 HH12 ARG A 257 6.545 5.257 1.375 1.00 0.00 H new ATOM 0 HH21 ARG A 257 3.643 4.777 3.318 1.00 0.00 H new ATOM 0 HH22 ARG A 257 5.395 5.009 3.340 1.00 0.00 H new ATOM 315 N GLY A 258 -0.979 7.042 0.976 1.00 0.00 N ATOM 316 CA GLY A 258 -1.553 6.859 2.297 1.00 0.00 C ATOM 317 C GLY A 258 -3.001 6.416 2.244 1.00 0.00 C ATOM 318 O GLY A 258 -3.429 5.571 3.031 1.00 0.00 O ATOM 0 H GLY A 258 -0.680 7.995 0.767 1.00 0.00 H new ATOM 0 HA2 GLY A 258 -0.970 6.118 2.844 1.00 0.00 H new ATOM 0 HA3 GLY A 258 -1.483 7.794 2.853 1.00 0.00 H new ATOM 322 N SER A 259 -3.760 6.988 1.314 1.00 0.00 N ATOM 323 CA SER A 259 -5.170 6.651 1.164 1.00 0.00 C ATOM 324 C SER A 259 -5.351 5.151 0.953 1.00 0.00 C ATOM 325 O SER A 259 -6.115 4.499 1.667 1.00 0.00 O ATOM 326 CB SER A 259 -5.779 7.420 -0.010 1.00 0.00 C ATOM 327 OG SER A 259 -5.712 8.818 0.207 1.00 0.00 O ATOM 0 H SER A 259 -3.421 7.687 0.653 1.00 0.00 H new ATOM 0 HA SER A 259 -5.685 6.936 2.081 1.00 0.00 H new ATOM 0 HB2 SER A 259 -5.250 7.166 -0.929 1.00 0.00 H new ATOM 0 HB3 SER A 259 -6.818 7.119 -0.146 1.00 0.00 H new ATOM 0 HG SER A 259 -6.106 9.287 -0.558 1.00 0.00 H new ATOM 333 N LEU A 260 -4.644 4.609 -0.032 1.00 0.00 N ATOM 334 CA LEU A 260 -4.725 3.185 -0.339 1.00 0.00 C ATOM 335 C LEU A 260 -4.484 2.344 0.911 1.00 0.00 C ATOM 336 O LEU A 260 -5.163 1.343 1.137 1.00 0.00 O ATOM 337 CB LEU A 260 -3.706 2.817 -1.419 1.00 0.00 C ATOM 338 CG LEU A 260 -3.412 1.326 -1.585 1.00 0.00 C ATOM 339 CD1 LEU A 260 -4.687 0.564 -1.910 1.00 0.00 C ATOM 340 CD2 LEU A 260 -2.365 1.106 -2.667 1.00 0.00 C ATOM 0 H LEU A 260 -4.008 5.134 -0.632 1.00 0.00 H new ATOM 0 HA LEU A 260 -5.729 2.975 -0.708 1.00 0.00 H new ATOM 0 HB2 LEU A 260 -4.062 3.205 -2.373 1.00 0.00 H new ATOM 0 HB3 LEU A 260 -2.770 3.329 -1.196 1.00 0.00 H new ATOM 0 HG LEU A 260 -3.016 0.946 -0.643 1.00 0.00 H new ATOM 0 HD11 LEU A 260 -4.458 -0.496 -2.025 1.00 0.00 H new ATOM 0 HD12 LEU A 260 -5.405 0.695 -1.101 1.00 0.00 H new ATOM 0 HD13 LEU A 260 -5.113 0.946 -2.838 1.00 0.00 H new ATOM 0 HD21 LEU A 260 -2.168 0.039 -2.771 1.00 0.00 H new ATOM 0 HD22 LEU A 260 -2.732 1.502 -3.614 1.00 0.00 H new ATOM 0 HD23 LEU A 260 -1.444 1.620 -2.392 1.00 0.00 H new ATOM 352 N ALA A 261 -3.515 2.759 1.720 1.00 0.00 N ATOM 353 CA ALA A 261 -3.188 2.047 2.948 1.00 0.00 C ATOM 354 C ALA A 261 -4.406 1.937 3.860 1.00 0.00 C ATOM 355 O ALA A 261 -4.890 0.839 4.135 1.00 0.00 O ATOM 356 CB ALA A 261 -2.045 2.742 3.673 1.00 0.00 C ATOM 0 H ALA A 261 -2.943 3.585 1.546 1.00 0.00 H new ATOM 0 HA ALA A 261 -2.874 1.038 2.681 1.00 0.00 H new ATOM 0 HB1 ALA A 261 -1.811 2.199 4.589 1.00 0.00 H new ATOM 0 HB2 ALA A 261 -1.166 2.763 3.029 1.00 0.00 H new ATOM 0 HB3 ALA A 261 -2.338 3.762 3.921 1.00 0.00 H new ATOM 362 N VAL A 262 -4.896 3.081 4.326 1.00 0.00 N ATOM 363 CA VAL A 262 -6.057 3.113 5.207 1.00 0.00 C ATOM 364 C VAL A 262 -7.219 2.326 4.612 1.00 0.00 C ATOM 365 O VAL A 262 -8.038 1.762 5.339 1.00 0.00 O ATOM 366 CB VAL A 262 -6.516 4.558 5.478 1.00 0.00 C ATOM 367 CG1 VAL A 262 -7.746 4.569 6.373 1.00 0.00 C ATOM 368 CG2 VAL A 262 -5.388 5.367 6.099 1.00 0.00 C ATOM 0 H VAL A 262 -4.507 3.998 4.108 1.00 0.00 H new ATOM 0 HA VAL A 262 -5.754 2.653 6.148 1.00 0.00 H new ATOM 0 HB VAL A 262 -6.784 5.020 4.528 1.00 0.00 H new ATOM 0 HG11 VAL A 262 -8.056 5.598 6.553 1.00 0.00 H new ATOM 0 HG12 VAL A 262 -8.556 4.027 5.885 1.00 0.00 H new ATOM 0 HG13 VAL A 262 -7.509 4.090 7.323 1.00 0.00 H new ATOM 0 HG21 VAL A 262 -5.730 6.385 6.284 1.00 0.00 H new ATOM 0 HG22 VAL A 262 -5.087 4.909 7.041 1.00 0.00 H new ATOM 0 HG23 VAL A 262 -4.537 5.388 5.418 1.00 0.00 H new ATOM 378 N HIS A 263 -7.285 2.290 3.285 1.00 0.00 N ATOM 379 CA HIS A 263 -8.347 1.570 2.591 1.00 0.00 C ATOM 380 C HIS A 263 -8.161 0.062 2.730 1.00 0.00 C ATOM 381 O HIS A 263 -9.095 -0.657 3.085 1.00 0.00 O ATOM 382 CB HIS A 263 -8.374 1.958 1.112 1.00 0.00 C ATOM 383 CG HIS A 263 -9.314 1.129 0.293 1.00 0.00 C ATOM 384 ND1 HIS A 263 -10.682 1.147 0.467 1.00 0.00 N ATOM 385 CD2 HIS A 263 -9.077 0.255 -0.713 1.00 0.00 C ATOM 386 CE1 HIS A 263 -11.245 0.319 -0.394 1.00 0.00 C ATOM 387 NE2 HIS A 263 -10.292 -0.235 -1.123 1.00 0.00 N ATOM 0 H HIS A 263 -6.616 2.751 2.669 1.00 0.00 H new ATOM 0 HA HIS A 263 -9.297 1.845 3.048 1.00 0.00 H new ATOM 0 HB2 HIS A 263 -8.658 3.007 1.025 1.00 0.00 H new ATOM 0 HB3 HIS A 263 -7.368 1.865 0.702 1.00 0.00 H new ATOM 0 HD2 HIS A 263 -8.111 -0.008 -1.118 1.00 0.00 H new ATOM 0 HE1 HIS A 263 -12.304 0.127 -0.487 1.00 0.00 H new ATOM 0 HE2 HIS A 263 -10.436 -0.916 -1.869 1.00 0.00 H new ATOM 395 N GLN A 264 -6.951 -0.409 2.447 1.00 0.00 N ATOM 396 CA GLN A 264 -6.644 -1.831 2.539 1.00 0.00 C ATOM 397 C GLN A 264 -6.976 -2.371 3.926 1.00 0.00 C ATOM 398 O GLN A 264 -7.256 -3.558 4.090 1.00 0.00 O ATOM 399 CB GLN A 264 -5.168 -2.078 2.222 1.00 0.00 C ATOM 400 CG GLN A 264 -4.891 -2.292 0.743 1.00 0.00 C ATOM 401 CD GLN A 264 -3.661 -3.142 0.496 1.00 0.00 C ATOM 402 OE1 GLN A 264 -3.413 -4.117 1.207 1.00 0.00 O ATOM 403 NE2 GLN A 264 -2.882 -2.778 -0.515 1.00 0.00 N ATOM 0 H GLN A 264 -6.167 0.173 2.152 1.00 0.00 H new ATOM 0 HA GLN A 264 -7.258 -2.357 1.808 1.00 0.00 H new ATOM 0 HB2 GLN A 264 -4.582 -1.229 2.574 1.00 0.00 H new ATOM 0 HB3 GLN A 264 -4.827 -2.952 2.777 1.00 0.00 H new ATOM 0 HG2 GLN A 264 -5.756 -2.768 0.281 1.00 0.00 H new ATOM 0 HG3 GLN A 264 -4.763 -1.324 0.258 1.00 0.00 H new ATOM 0 HE21 GLN A 264 -3.125 -1.963 -1.078 1.00 0.00 H new ATOM 0 HE22 GLN A 264 -2.040 -3.313 -0.729 1.00 0.00 H new ATOM 412 N ARG A 265 -6.942 -1.491 4.922 1.00 0.00 N ATOM 413 CA ARG A 265 -7.237 -1.880 6.295 1.00 0.00 C ATOM 414 C ARG A 265 -8.633 -2.487 6.401 1.00 0.00 C ATOM 415 O ARG A 265 -8.793 -3.627 6.838 1.00 0.00 O ATOM 416 CB ARG A 265 -7.125 -0.670 7.225 1.00 0.00 C ATOM 417 CG ARG A 265 -5.737 -0.051 7.255 1.00 0.00 C ATOM 418 CD ARG A 265 -5.519 0.770 8.516 1.00 0.00 C ATOM 419 NE ARG A 265 -4.198 1.392 8.543 1.00 0.00 N ATOM 420 CZ ARG A 265 -3.640 1.884 9.643 1.00 0.00 C ATOM 421 NH1 ARG A 265 -4.285 1.827 10.800 1.00 0.00 N ATOM 422 NH2 ARG A 265 -2.434 2.435 9.588 1.00 0.00 N ATOM 0 H ARG A 265 -6.713 -0.504 4.803 1.00 0.00 H new ATOM 0 HA ARG A 265 -6.508 -2.632 6.597 1.00 0.00 H new ATOM 0 HB2 ARG A 265 -7.844 0.087 6.911 1.00 0.00 H new ATOM 0 HB3 ARG A 265 -7.401 -0.972 8.235 1.00 0.00 H new ATOM 0 HG2 ARG A 265 -4.985 -0.838 7.198 1.00 0.00 H new ATOM 0 HG3 ARG A 265 -5.602 0.583 6.379 1.00 0.00 H new ATOM 0 HD2 ARG A 265 -6.285 1.543 8.582 1.00 0.00 H new ATOM 0 HD3 ARG A 265 -5.636 0.130 9.390 1.00 0.00 H new ATOM 0 HE ARG A 265 -3.675 1.452 7.669 1.00 0.00 H new ATOM 0 HH11 ARG A 265 -5.212 1.404 10.847 1.00 0.00 H new ATOM 0 HH12 ARG A 265 -3.854 2.206 11.643 1.00 0.00 H new ATOM 0 HH21 ARG A 265 -1.934 2.481 8.700 1.00 0.00 H new ATOM 0 HH22 ARG A 265 -2.007 2.812 10.434 1.00 0.00 H new ATOM 436 N SER A 266 -9.639 -1.719 5.997 1.00 0.00 N ATOM 437 CA SER A 266 -11.022 -2.180 6.049 1.00 0.00 C ATOM 438 C SER A 266 -11.340 -3.079 4.858 1.00 0.00 C ATOM 439 O SER A 266 -12.124 -4.022 4.970 1.00 0.00 O ATOM 440 CB SER A 266 -11.979 -0.987 6.072 1.00 0.00 C ATOM 441 OG SER A 266 -11.720 -0.104 4.994 1.00 0.00 O ATOM 0 H SER A 266 -9.523 -0.774 5.630 1.00 0.00 H new ATOM 0 HA SER A 266 -11.152 -2.758 6.964 1.00 0.00 H new ATOM 0 HB2 SER A 266 -13.008 -1.341 6.017 1.00 0.00 H new ATOM 0 HB3 SER A 266 -11.876 -0.453 7.016 1.00 0.00 H new ATOM 0 HG SER A 266 -12.346 0.649 5.030 1.00 0.00 H new ATOM 447 N CYS A 267 -10.727 -2.779 3.718 1.00 0.00 N ATOM 448 CA CYS A 267 -10.944 -3.558 2.505 1.00 0.00 C ATOM 449 C CYS A 267 -10.520 -5.010 2.708 1.00 0.00 C ATOM 450 O CYS A 267 -11.045 -5.917 2.061 1.00 0.00 O ATOM 451 CB CYS A 267 -10.169 -2.947 1.336 1.00 0.00 C ATOM 452 SG CYS A 267 -10.779 -3.450 -0.305 1.00 0.00 S ATOM 0 H CYS A 267 -10.076 -2.002 3.609 1.00 0.00 H new ATOM 0 HA CYS A 267 -12.009 -3.538 2.276 1.00 0.00 H new ATOM 0 HB2 CYS A 267 -10.215 -1.861 1.412 1.00 0.00 H new ATOM 0 HB3 CYS A 267 -9.119 -3.228 1.423 1.00 0.00 H new ATOM 0 HG CYS A 267 -11.188 -2.402 -0.956 1.00 0.00 H new