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= 0.206 USER MOD Set 1.2: A 250 CYS SG : rot -43:sc= 0.926 USER MOD Set 1.3: A 263 HIS : no HD1:sc= 0.756 K(o=1.7,f=-4.5!) USER MOD Set 1.4: A 267 CYS SG : rot 124:sc= -0.188 USER MOD Single : A 245 TYR OH : rot 30:sc= -0.318 USER MOD Single : A 249 GLN : amide:sc= 0.229 X(o=0.23,f=-0.084) 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= -1.16 K(o=-1.2,f=-2.4!) USER MOD Single : A 259 SER OG : rot -94:sc= 0.781 USER MOD Single : A 264 GLN : amide:sc= -0.0883 K(o=-0.088,f=-0.63) USER MOD Single : A 266 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 102 N PRO A 244 0.035 6.154 -10.727 1.00 0.00 N ATOM 103 CA PRO A 244 -1.292 5.824 -10.200 1.00 0.00 C ATOM 104 C PRO A 244 -1.254 4.651 -9.225 1.00 0.00 C ATOM 105 O PRO A 244 -0.281 3.898 -9.183 1.00 0.00 O ATOM 106 CB PRO A 244 -2.089 5.452 -11.452 1.00 0.00 C ATOM 107 CG PRO A 244 -1.066 4.983 -12.427 1.00 0.00 C ATOM 108 CD PRO A 244 0.206 5.709 -12.120 1.00 0.00 C ATOM 0 HA PRO A 244 -1.722 6.650 -9.634 1.00 0.00 H new ATOM 0 HB2 PRO A 244 -2.820 4.672 -11.239 1.00 0.00 H new ATOM 0 HB3 PRO A 244 -2.641 6.309 -11.839 1.00 0.00 H new ATOM 0 HG2 PRO A 244 -0.923 3.906 -12.346 1.00 0.00 H new ATOM 0 HG3 PRO A 244 -1.387 5.186 -13.449 1.00 0.00 H new ATOM 0 HD2 PRO A 244 1.073 5.057 -12.227 1.00 0.00 H new ATOM 0 HD3 PRO A 244 0.356 6.553 -12.793 1.00 0.00 H new ATOM 116 N TYR A 245 -2.319 4.503 -8.444 1.00 0.00 N ATOM 117 CA TYR A 245 -2.406 3.422 -7.469 1.00 0.00 C ATOM 118 C TYR A 245 -3.602 2.522 -7.759 1.00 0.00 C ATOM 119 O TYR A 245 -4.540 2.918 -8.452 1.00 0.00 O ATOM 120 CB TYR A 245 -2.513 3.993 -6.054 1.00 0.00 C ATOM 121 CG TYR A 245 -1.296 4.779 -5.623 1.00 0.00 C ATOM 122 CD1 TYR A 245 -1.044 6.045 -6.138 1.00 0.00 C ATOM 123 CD2 TYR A 245 -0.396 4.256 -4.703 1.00 0.00 C ATOM 124 CE1 TYR A 245 0.067 6.767 -5.749 1.00 0.00 C ATOM 125 CE2 TYR A 245 0.717 4.971 -4.306 1.00 0.00 C ATOM 126 CZ TYR A 245 0.945 6.226 -4.832 1.00 0.00 C ATOM 127 OH TYR A 245 2.053 6.941 -4.441 1.00 0.00 O ATOM 0 H TYR A 245 -3.133 5.117 -8.467 1.00 0.00 H new ATOM 0 HA TYR A 245 -1.498 2.823 -7.545 1.00 0.00 H new ATOM 0 HB2 TYR A 245 -3.390 4.638 -5.997 1.00 0.00 H new ATOM 0 HB3 TYR A 245 -2.673 3.174 -5.352 1.00 0.00 H new ATOM 0 HD1 TYR A 245 -1.729 6.472 -6.855 1.00 0.00 H new ATOM 0 HD2 TYR A 245 -0.570 3.273 -4.291 1.00 0.00 H new ATOM 0 HE1 TYR A 245 0.248 7.749 -6.160 1.00 0.00 H new ATOM 0 HE2 TYR A 245 1.405 4.550 -3.588 1.00 0.00 H new ATOM 0 HH TYR A 245 1.856 7.900 -4.487 1.00 0.00 H new ATOM 137 N LEU A 246 -3.563 1.307 -7.223 1.00 0.00 N ATOM 138 CA LEU A 246 -4.644 0.348 -7.422 1.00 0.00 C ATOM 139 C LEU A 246 -4.692 -0.663 -6.280 1.00 0.00 C ATOM 140 O LEU A 246 -3.708 -1.349 -6.002 1.00 0.00 O ATOM 141 CB LEU A 246 -4.467 -0.380 -8.756 1.00 0.00 C ATOM 142 CG LEU A 246 -4.928 0.379 -10.001 1.00 0.00 C ATOM 143 CD1 LEU A 246 -4.657 -0.438 -11.254 1.00 0.00 C ATOM 144 CD2 LEU A 246 -6.406 0.726 -9.897 1.00 0.00 C ATOM 0 H LEU A 246 -2.795 0.963 -6.647 1.00 0.00 H new ATOM 0 HA LEU A 246 -5.586 0.897 -7.437 1.00 0.00 H new ATOM 0 HB2 LEU A 246 -3.412 -0.627 -8.875 1.00 0.00 H new ATOM 0 HB3 LEU A 246 -5.011 -1.323 -8.707 1.00 0.00 H new ATOM 0 HG LEU A 246 -4.361 1.308 -10.068 1.00 0.00 H new ATOM 0 HD11 LEU A 246 -4.991 0.118 -12.130 1.00 0.00 H new ATOM 0 HD12 LEU A 246 -3.588 -0.635 -11.336 1.00 0.00 H new ATOM 0 HD13 LEU A 246 -5.197 -1.383 -11.196 1.00 0.00 H new ATOM 0 HD21 LEU A 246 -6.717 1.266 -10.791 1.00 0.00 H new ATOM 0 HD22 LEU A 246 -6.989 -0.190 -9.805 1.00 0.00 H new ATOM 0 HD23 LEU A 246 -6.572 1.351 -9.020 1.00 0.00 H new ATOM 156 N CYS A 247 -5.844 -0.751 -5.624 1.00 0.00 N ATOM 157 CA CYS A 247 -6.023 -1.679 -4.513 1.00 0.00 C ATOM 158 C CYS A 247 -5.981 -3.125 -5.001 1.00 0.00 C ATOM 159 O CYS A 247 -6.540 -3.455 -6.045 1.00 0.00 O ATOM 160 CB CYS A 247 -7.350 -1.407 -3.802 1.00 0.00 C ATOM 161 SG CYS A 247 -7.575 -2.352 -2.261 1.00 0.00 S ATOM 0 H CYS A 247 -6.668 -0.191 -5.842 1.00 0.00 H new ATOM 0 HA CYS A 247 -5.205 -1.527 -3.809 1.00 0.00 H new ATOM 0 HB2 CYS A 247 -7.417 -0.343 -3.576 1.00 0.00 H new ATOM 0 HB3 CYS A 247 -8.169 -1.641 -4.482 1.00 0.00 H new ATOM 0 HG CYS A 247 -7.102 -1.670 -1.261 1.00 0.00 H new ATOM 166 N GLY A 248 -5.314 -3.983 -4.235 1.00 0.00 N ATOM 167 CA GLY A 248 -5.212 -5.383 -4.604 1.00 0.00 C ATOM 168 C GLY A 248 -6.283 -6.234 -3.952 1.00 0.00 C ATOM 169 O GLY A 248 -6.100 -7.437 -3.766 1.00 0.00 O ATOM 0 H GLY A 248 -4.843 -3.734 -3.366 1.00 0.00 H new ATOM 0 HA2 GLY A 248 -5.288 -5.476 -5.687 1.00 0.00 H new ATOM 0 HA3 GLY A 248 -4.230 -5.760 -4.319 1.00 0.00 H new ATOM 173 N GLN A 249 -7.403 -5.609 -3.604 1.00 0.00 N ATOM 174 CA GLN A 249 -8.506 -6.318 -2.966 1.00 0.00 C ATOM 175 C GLN A 249 -9.811 -6.086 -3.721 1.00 0.00 C ATOM 176 O GLN A 249 -10.630 -6.994 -3.860 1.00 0.00 O ATOM 177 CB GLN A 249 -8.657 -5.869 -1.512 1.00 0.00 C ATOM 178 CG GLN A 249 -7.497 -6.288 -0.622 1.00 0.00 C ATOM 179 CD GLN A 249 -7.663 -7.690 -0.070 1.00 0.00 C ATOM 180 OE1 GLN A 249 -7.432 -8.676 -0.769 1.00 0.00 O ATOM 181 NE2 GLN A 249 -8.066 -7.785 1.192 1.00 0.00 N ATOM 0 H GLN A 249 -7.571 -4.614 -3.753 1.00 0.00 H new ATOM 0 HA GLN A 249 -8.280 -7.384 -2.987 1.00 0.00 H new ATOM 0 HB2 GLN A 249 -8.752 -4.784 -1.484 1.00 0.00 H new ATOM 0 HB3 GLN A 249 -9.582 -6.281 -1.107 1.00 0.00 H new ATOM 0 HG2 GLN A 249 -6.569 -6.233 -1.191 1.00 0.00 H new ATOM 0 HG3 GLN A 249 -7.406 -5.584 0.205 1.00 0.00 H new ATOM 0 HE21 GLN A 249 -8.246 -6.940 1.735 1.00 0.00 H new ATOM 0 HE22 GLN A 249 -8.195 -8.703 1.618 1.00 0.00 H new ATOM 190 N CYS A 250 -9.998 -4.863 -4.205 1.00 0.00 N ATOM 191 CA CYS A 250 -11.204 -4.509 -4.945 1.00 0.00 C ATOM 192 C CYS A 250 -10.859 -4.041 -6.356 1.00 0.00 C ATOM 193 O CYS A 250 -11.540 -4.386 -7.320 1.00 0.00 O ATOM 194 CB CYS A 250 -11.977 -3.414 -4.207 1.00 0.00 C ATOM 195 SG CYS A 250 -10.950 -2.007 -3.676 1.00 0.00 S ATOM 0 H CYS A 250 -9.330 -4.100 -4.098 1.00 0.00 H new ATOM 0 HA CYS A 250 -11.829 -5.399 -5.019 1.00 0.00 H new ATOM 0 HB2 CYS A 250 -12.772 -3.045 -4.856 1.00 0.00 H new ATOM 0 HB3 CYS A 250 -12.457 -3.851 -3.331 1.00 0.00 H new ATOM 0 HG CYS A 250 -9.832 -2.448 -3.181 1.00 0.00 H new ATOM 200 N GLY A 251 -9.794 -3.252 -6.468 1.00 0.00 N ATOM 201 CA GLY A 251 -9.377 -2.749 -7.764 1.00 0.00 C ATOM 202 C GLY A 251 -9.697 -1.279 -7.946 1.00 0.00 C ATOM 203 O GLY A 251 -9.785 -0.789 -9.072 1.00 0.00 O ATOM 0 H GLY A 251 -9.213 -2.953 -5.685 1.00 0.00 H new ATOM 0 HA2 GLY A 251 -8.304 -2.901 -7.881 1.00 0.00 H new ATOM 0 HA3 GLY A 251 -9.868 -3.324 -8.549 1.00 0.00 H new ATOM 207 N LYS A 252 -9.874 -0.571 -6.835 1.00 0.00 N ATOM 208 CA LYS A 252 -10.188 0.852 -6.876 1.00 0.00 C ATOM 209 C LYS A 252 -8.953 1.671 -7.239 1.00 0.00 C ATOM 210 O LYS A 252 -7.865 1.124 -7.420 1.00 0.00 O ATOM 211 CB LYS A 252 -10.739 1.313 -5.524 1.00 0.00 C ATOM 212 CG LYS A 252 -12.252 1.228 -5.424 1.00 0.00 C ATOM 213 CD LYS A 252 -12.713 1.185 -3.976 1.00 0.00 C ATOM 214 CE LYS A 252 -12.886 2.584 -3.405 1.00 0.00 C ATOM 215 NZ LYS A 252 -14.213 3.164 -3.750 1.00 0.00 N ATOM 0 H LYS A 252 -9.805 -0.960 -5.895 1.00 0.00 H new ATOM 0 HA LYS A 252 -10.946 1.010 -7.643 1.00 0.00 H new ATOM 0 HB2 LYS A 252 -10.296 0.706 -4.734 1.00 0.00 H new ATOM 0 HB3 LYS A 252 -10.429 2.343 -5.346 1.00 0.00 H new ATOM 0 HG2 LYS A 252 -12.700 2.087 -5.924 1.00 0.00 H new ATOM 0 HG3 LYS A 252 -12.603 0.337 -5.945 1.00 0.00 H new ATOM 0 HD2 LYS A 252 -13.657 0.644 -3.909 1.00 0.00 H new ATOM 0 HD3 LYS A 252 -11.987 0.634 -3.378 1.00 0.00 H new ATOM 0 HE2 LYS A 252 -12.775 2.550 -2.321 1.00 0.00 H new ATOM 0 HE3 LYS A 252 -12.096 3.232 -3.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 252 -14.292 4.118 -3.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 252 -14.309 3.220 -4.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 252 -14.967 2.560 -3.365 1.00 0.00 H new ATOM 229 N SER A 253 -9.129 2.984 -7.342 1.00 0.00 N ATOM 230 CA SER A 253 -8.029 3.878 -7.686 1.00 0.00 C ATOM 231 C SER A 253 -7.707 4.815 -6.525 1.00 0.00 C ATOM 232 O SER A 253 -8.549 5.065 -5.663 1.00 0.00 O ATOM 233 CB SER A 253 -8.376 4.693 -8.933 1.00 0.00 C ATOM 234 OG SER A 253 -7.966 4.022 -10.112 1.00 0.00 O ATOM 0 H SER A 253 -10.022 3.453 -7.192 1.00 0.00 H new ATOM 0 HA SER A 253 -7.150 3.268 -7.893 1.00 0.00 H new ATOM 0 HB2 SER A 253 -9.451 4.871 -8.967 1.00 0.00 H new ATOM 0 HB3 SER A 253 -7.893 5.669 -8.880 1.00 0.00 H new ATOM 0 HG SER A 253 -8.201 4.563 -10.895 1.00 0.00 H new ATOM 240 N PHE A 254 -6.482 5.330 -6.511 1.00 0.00 N ATOM 241 CA PHE A 254 -6.047 6.238 -5.457 1.00 0.00 C ATOM 242 C PHE A 254 -4.957 7.178 -5.964 1.00 0.00 C ATOM 243 O PHE A 254 -4.042 6.761 -6.676 1.00 0.00 O ATOM 244 CB PHE A 254 -5.534 5.447 -4.252 1.00 0.00 C ATOM 245 CG PHE A 254 -6.612 4.693 -3.527 1.00 0.00 C ATOM 246 CD1 PHE A 254 -7.334 5.296 -2.510 1.00 0.00 C ATOM 247 CD2 PHE A 254 -6.902 3.380 -3.862 1.00 0.00 C ATOM 248 CE1 PHE A 254 -8.327 4.605 -1.842 1.00 0.00 C ATOM 249 CE2 PHE A 254 -7.894 2.684 -3.198 1.00 0.00 C ATOM 250 CZ PHE A 254 -8.607 3.297 -2.185 1.00 0.00 C ATOM 0 H PHE A 254 -5.773 5.134 -7.218 1.00 0.00 H new ATOM 0 HA PHE A 254 -6.905 6.837 -5.151 1.00 0.00 H new ATOM 0 HB2 PHE A 254 -4.772 4.743 -4.587 1.00 0.00 H new ATOM 0 HB3 PHE A 254 -5.051 6.133 -3.556 1.00 0.00 H new ATOM 0 HD1 PHE A 254 -7.118 6.318 -2.236 1.00 0.00 H new ATOM 0 HD2 PHE A 254 -6.346 2.895 -4.651 1.00 0.00 H new ATOM 0 HE1 PHE A 254 -8.884 5.088 -1.052 1.00 0.00 H new ATOM 0 HE2 PHE A 254 -8.112 1.662 -3.470 1.00 0.00 H new ATOM 0 HZ PHE A 254 -9.381 2.754 -1.663 1.00 0.00 H new ATOM 260 N THR A 255 -5.061 8.450 -5.593 1.00 0.00 N ATOM 261 CA THR A 255 -4.086 9.450 -6.011 1.00 0.00 C ATOM 262 C THR A 255 -2.915 9.517 -5.037 1.00 0.00 C ATOM 263 O THR A 255 -1.800 9.871 -5.418 1.00 0.00 O ATOM 264 CB THR A 255 -4.727 10.847 -6.122 1.00 0.00 C ATOM 265 OG1 THR A 255 -5.844 10.803 -7.017 1.00 0.00 O ATOM 266 CG2 THR A 255 -3.714 11.868 -6.617 1.00 0.00 C ATOM 0 H THR A 255 -5.811 8.812 -5.004 1.00 0.00 H new ATOM 0 HA THR A 255 -3.722 9.146 -6.992 1.00 0.00 H new ATOM 0 HB THR A 255 -5.068 11.147 -5.131 1.00 0.00 H new ATOM 0 HG1 THR A 255 -6.247 11.694 -7.081 1.00 0.00 H new ATOM 0 HG21 THR A 255 -4.189 12.847 -6.688 1.00 0.00 H new ATOM 0 HG22 THR A 255 -2.878 11.919 -5.919 1.00 0.00 H new ATOM 0 HG23 THR A 255 -3.348 11.570 -7.600 1.00 0.00 H new ATOM 274 N GLN A 256 -3.177 9.174 -3.780 1.00 0.00 N ATOM 275 CA GLN A 256 -2.143 9.196 -2.752 1.00 0.00 C ATOM 276 C GLN A 256 -1.913 7.800 -2.182 1.00 0.00 C ATOM 277 O GLN A 256 -2.854 7.025 -2.014 1.00 0.00 O ATOM 278 CB GLN A 256 -2.529 10.161 -1.630 1.00 0.00 C ATOM 279 CG GLN A 256 -3.968 10.007 -1.164 1.00 0.00 C ATOM 280 CD GLN A 256 -4.177 10.492 0.257 1.00 0.00 C ATOM 281 OE1 GLN A 256 -3.266 10.438 1.084 1.00 0.00 O ATOM 282 NE2 GLN A 256 -5.381 10.971 0.548 1.00 0.00 N ATOM 0 H GLN A 256 -4.095 8.878 -3.449 1.00 0.00 H new ATOM 0 HA GLN A 256 -1.216 9.538 -3.212 1.00 0.00 H new ATOM 0 HB2 GLN A 256 -1.862 10.004 -0.782 1.00 0.00 H new ATOM 0 HB3 GLN A 256 -2.374 11.184 -1.973 1.00 0.00 H new ATOM 0 HG2 GLN A 256 -4.624 10.563 -1.834 1.00 0.00 H new ATOM 0 HG3 GLN A 256 -4.258 8.958 -1.232 1.00 0.00 H new ATOM 0 HE21 GLN A 256 -6.106 10.997 -0.169 1.00 0.00 H new ATOM 0 HE22 GLN A 256 -5.580 11.313 1.488 1.00 0.00 H new ATOM 291 N ARG A 257 -0.656 7.486 -1.887 1.00 0.00 N ATOM 292 CA ARG A 257 -0.302 6.183 -1.337 1.00 0.00 C ATOM 293 C ARG A 257 -0.925 5.988 0.042 1.00 0.00 C ATOM 294 O ARG A 257 -1.170 4.861 0.470 1.00 0.00 O ATOM 295 CB ARG A 257 1.218 6.040 -1.246 1.00 0.00 C ATOM 296 CG ARG A 257 1.863 6.998 -0.258 1.00 0.00 C ATOM 297 CD ARG A 257 1.950 6.389 1.133 1.00 0.00 C ATOM 298 NE ARG A 257 3.092 6.901 1.884 1.00 0.00 N ATOM 299 CZ ARG A 257 3.466 6.426 3.067 1.00 0.00 C ATOM 300 NH1 ARG A 257 2.792 5.433 3.630 1.00 0.00 N ATOM 301 NH2 ARG A 257 4.518 6.944 3.689 1.00 0.00 N ATOM 0 H ARG A 257 0.135 8.116 -2.020 1.00 0.00 H new ATOM 0 HA ARG A 257 -0.693 5.416 -2.006 1.00 0.00 H new ATOM 0 HB2 ARG A 257 1.461 5.017 -0.959 1.00 0.00 H new ATOM 0 HB3 ARG A 257 1.649 6.205 -2.233 1.00 0.00 H new ATOM 0 HG2 ARG A 257 2.862 7.261 -0.604 1.00 0.00 H new ATOM 0 HG3 ARG A 257 1.287 7.922 -0.216 1.00 0.00 H new ATOM 0 HD2 ARG A 257 1.032 6.602 1.680 1.00 0.00 H new ATOM 0 HD3 ARG A 257 2.027 5.305 1.050 1.00 0.00 H new ATOM 0 HE ARG A 257 3.632 7.665 1.478 1.00 0.00 H new ATOM 0 HH11 ARG A 257 1.984 5.031 3.155 1.00 0.00 H new ATOM 0 HH12 ARG A 257 3.082 5.071 4.538 1.00 0.00 H new ATOM 0 HH21 ARG A 257 5.040 7.707 3.259 1.00 0.00 H new ATOM 0 HH22 ARG A 257 4.804 6.579 4.597 1.00 0.00 H new ATOM 315 N GLY A 258 -1.179 7.095 0.734 1.00 0.00 N ATOM 316 CA GLY A 258 -1.771 7.024 2.057 1.00 0.00 C ATOM 317 C GLY A 258 -3.202 6.525 2.026 1.00 0.00 C ATOM 318 O GLY A 258 -3.564 5.612 2.768 1.00 0.00 O ATOM 0 H GLY A 258 -0.985 8.040 0.402 1.00 0.00 H new ATOM 0 HA2 GLY A 258 -1.173 6.363 2.684 1.00 0.00 H new ATOM 0 HA3 GLY A 258 -1.744 8.012 2.517 1.00 0.00 H new ATOM 322 N SER A 259 -4.018 7.126 1.167 1.00 0.00 N ATOM 323 CA SER A 259 -5.420 6.741 1.046 1.00 0.00 C ATOM 324 C SER A 259 -5.553 5.239 0.819 1.00 0.00 C ATOM 325 O SER A 259 -6.441 4.591 1.374 1.00 0.00 O ATOM 326 CB SER A 259 -6.083 7.503 -0.103 1.00 0.00 C ATOM 327 OG SER A 259 -7.491 7.345 -0.074 1.00 0.00 O ATOM 0 H SER A 259 -3.733 7.882 0.544 1.00 0.00 H new ATOM 0 HA SER A 259 -5.923 6.996 1.979 1.00 0.00 H new ATOM 0 HB2 SER A 259 -5.831 8.561 -0.035 1.00 0.00 H new ATOM 0 HB3 SER A 259 -5.693 7.143 -1.055 1.00 0.00 H new ATOM 0 HG SER A 259 -7.748 6.597 -0.653 1.00 0.00 H new ATOM 333 N LEU A 260 -4.663 4.690 -0.001 1.00 0.00 N ATOM 334 CA LEU A 260 -4.679 3.263 -0.303 1.00 0.00 C ATOM 335 C LEU A 260 -4.380 2.438 0.944 1.00 0.00 C ATOM 336 O LEU A 260 -4.949 1.366 1.143 1.00 0.00 O ATOM 337 CB LEU A 260 -3.660 2.942 -1.398 1.00 0.00 C ATOM 338 CG LEU A 260 -3.436 1.458 -1.692 1.00 0.00 C ATOM 339 CD1 LEU A 260 -4.634 0.872 -2.424 1.00 0.00 C ATOM 340 CD2 LEU A 260 -2.165 1.261 -2.504 1.00 0.00 C ATOM 0 H LEU A 260 -3.921 5.212 -0.468 1.00 0.00 H new ATOM 0 HA LEU A 260 -5.677 3.003 -0.656 1.00 0.00 H new ATOM 0 HB2 LEU A 260 -3.980 3.430 -2.319 1.00 0.00 H new ATOM 0 HB3 LEU A 260 -2.704 3.385 -1.118 1.00 0.00 H new ATOM 0 HG LEU A 260 -3.323 0.933 -0.744 1.00 0.00 H new ATOM 0 HD11 LEU A 260 -4.457 -0.185 -2.625 1.00 0.00 H new ATOM 0 HD12 LEU A 260 -5.526 0.979 -1.807 1.00 0.00 H new ATOM 0 HD13 LEU A 260 -4.779 1.401 -3.366 1.00 0.00 H new ATOM 0 HD21 LEU A 260 -2.022 0.199 -2.704 1.00 0.00 H new ATOM 0 HD22 LEU A 260 -2.249 1.800 -3.448 1.00 0.00 H new ATOM 0 HD23 LEU A 260 -1.312 1.643 -1.943 1.00 0.00 H new ATOM 352 N ALA A 261 -3.484 2.948 1.783 1.00 0.00 N ATOM 353 CA ALA A 261 -3.112 2.261 3.014 1.00 0.00 C ATOM 354 C ALA A 261 -4.304 2.140 3.957 1.00 0.00 C ATOM 355 O ALA A 261 -4.732 1.036 4.293 1.00 0.00 O ATOM 356 CB ALA A 261 -1.966 2.991 3.700 1.00 0.00 C ATOM 0 H ALA A 261 -3.002 3.834 1.633 1.00 0.00 H new ATOM 0 HA ALA A 261 -2.784 1.255 2.754 1.00 0.00 H new ATOM 0 HB1 ALA A 261 -1.698 2.467 4.618 1.00 0.00 H new ATOM 0 HB2 ALA A 261 -1.103 3.021 3.034 1.00 0.00 H new ATOM 0 HB3 ALA A 261 -2.274 4.009 3.940 1.00 0.00 H new ATOM 362 N VAL A 262 -4.836 3.282 4.381 1.00 0.00 N ATOM 363 CA VAL A 262 -5.979 3.303 5.285 1.00 0.00 C ATOM 364 C VAL A 262 -7.145 2.502 4.717 1.00 0.00 C ATOM 365 O VAL A 262 -7.985 1.995 5.461 1.00 0.00 O ATOM 366 CB VAL A 262 -6.448 4.744 5.563 1.00 0.00 C ATOM 367 CG1 VAL A 262 -7.656 4.744 6.487 1.00 0.00 C ATOM 368 CG2 VAL A 262 -5.315 5.568 6.155 1.00 0.00 C ATOM 0 H VAL A 262 -4.493 4.205 4.113 1.00 0.00 H new ATOM 0 HA VAL A 262 -5.651 2.848 6.220 1.00 0.00 H new ATOM 0 HB VAL A 262 -6.743 5.200 4.618 1.00 0.00 H new ATOM 0 HG11 VAL A 262 -7.973 5.770 6.672 1.00 0.00 H new ATOM 0 HG12 VAL A 262 -8.471 4.191 6.020 1.00 0.00 H new ATOM 0 HG13 VAL A 262 -7.391 4.270 7.432 1.00 0.00 H new ATOM 0 HG21 VAL A 262 -5.664 6.583 6.345 1.00 0.00 H new ATOM 0 HG22 VAL A 262 -4.987 5.116 7.091 1.00 0.00 H new ATOM 0 HG23 VAL A 262 -4.481 5.596 5.454 1.00 0.00 H new ATOM 378 N HIS A 263 -7.189 2.391 3.393 1.00 0.00 N ATOM 379 CA HIS A 263 -8.252 1.650 2.723 1.00 0.00 C ATOM 380 C HIS A 263 -8.024 0.146 2.842 1.00 0.00 C ATOM 381 O HIS A 263 -8.907 -0.592 3.277 1.00 0.00 O ATOM 382 CB HIS A 263 -8.332 2.050 1.250 1.00 0.00 C ATOM 383 CG HIS A 263 -9.274 1.204 0.450 1.00 0.00 C ATOM 384 ND1 HIS A 263 -10.635 1.181 0.667 1.00 0.00 N ATOM 385 CD2 HIS A 263 -9.043 0.349 -0.574 1.00 0.00 C ATOM 386 CE1 HIS A 263 -11.201 0.347 -0.187 1.00 0.00 C ATOM 387 NE2 HIS A 263 -10.257 -0.171 -0.951 1.00 0.00 N ATOM 0 H HIS A 263 -6.501 2.804 2.763 1.00 0.00 H new ATOM 0 HA HIS A 263 -9.195 1.897 3.210 1.00 0.00 H new ATOM 0 HB2 HIS A 263 -8.645 3.092 1.181 1.00 0.00 H new ATOM 0 HB3 HIS A 263 -7.337 1.986 0.810 1.00 0.00 H new ATOM 0 HD2 HIS A 263 -8.083 0.119 -1.013 1.00 0.00 H new ATOM 0 HE1 HIS A 263 -12.256 0.126 -0.250 1.00 0.00 H new ATOM 0 HE2 HIS A 263 -10.405 -0.848 -1.700 1.00 0.00 H new ATOM 395 N GLN A 264 -6.834 -0.300 2.453 1.00 0.00 N ATOM 396 CA GLN A 264 -6.491 -1.716 2.515 1.00 0.00 C ATOM 397 C GLN A 264 -6.689 -2.262 3.925 1.00 0.00 C ATOM 398 O GLN A 264 -6.938 -3.454 4.110 1.00 0.00 O ATOM 399 CB GLN A 264 -5.043 -1.931 2.070 1.00 0.00 C ATOM 400 CG GLN A 264 -4.896 -2.181 0.578 1.00 0.00 C ATOM 401 CD GLN A 264 -3.549 -2.774 0.216 1.00 0.00 C ATOM 402 OE1 GLN A 264 -2.611 -2.747 1.013 1.00 0.00 O ATOM 403 NE2 GLN A 264 -3.446 -3.315 -0.993 1.00 0.00 N ATOM 0 H GLN A 264 -6.091 0.299 2.092 1.00 0.00 H new ATOM 0 HA GLN A 264 -7.155 -2.256 1.840 1.00 0.00 H new ATOM 0 HB2 GLN A 264 -4.454 -1.055 2.343 1.00 0.00 H new ATOM 0 HB3 GLN A 264 -4.626 -2.778 2.615 1.00 0.00 H new ATOM 0 HG2 GLN A 264 -5.686 -2.855 0.247 1.00 0.00 H new ATOM 0 HG3 GLN A 264 -5.032 -1.242 0.041 1.00 0.00 H new ATOM 0 HE21 GLN A 264 -4.249 -3.316 -1.622 1.00 0.00 H new ATOM 0 HE22 GLN A 264 -2.564 -3.730 -1.293 1.00 0.00 H new ATOM 412 N ARG A 265 -6.577 -1.384 4.916 1.00 0.00 N ATOM 413 CA ARG A 265 -6.742 -1.779 6.309 1.00 0.00 C ATOM 414 C ARG A 265 -8.084 -2.475 6.522 1.00 0.00 C ATOM 415 O ARG A 265 -8.136 -3.617 6.978 1.00 0.00 O ATOM 416 CB ARG A 265 -6.639 -0.557 7.224 1.00 0.00 C ATOM 417 CG ARG A 265 -5.211 -0.188 7.589 1.00 0.00 C ATOM 418 CD ARG A 265 -5.169 0.814 8.732 1.00 0.00 C ATOM 419 NE ARG A 265 -3.884 1.503 8.808 1.00 0.00 N ATOM 420 CZ ARG A 265 -3.575 2.379 9.759 1.00 0.00 C ATOM 421 NH1 ARG A 265 -4.454 2.670 10.707 1.00 0.00 N ATOM 422 NH2 ARG A 265 -2.384 2.965 9.761 1.00 0.00 N ATOM 0 H ARG A 265 -6.373 -0.394 4.780 1.00 0.00 H new ATOM 0 HA ARG A 265 -5.945 -2.479 6.558 1.00 0.00 H new ATOM 0 HB2 ARG A 265 -7.111 0.294 6.734 1.00 0.00 H new ATOM 0 HB3 ARG A 265 -7.200 -0.750 8.138 1.00 0.00 H new ATOM 0 HG2 ARG A 265 -4.663 -1.087 7.871 1.00 0.00 H new ATOM 0 HG3 ARG A 265 -4.708 0.231 6.717 1.00 0.00 H new ATOM 0 HD2 ARG A 265 -5.966 1.546 8.602 1.00 0.00 H new ATOM 0 HD3 ARG A 265 -5.360 0.299 9.673 1.00 0.00 H new ATOM 0 HE ARG A 265 -3.185 1.301 8.093 1.00 0.00 H new ATOM 0 HH11 ARG A 265 -5.370 2.221 10.708 1.00 0.00 H new ATOM 0 HH12 ARG A 265 -4.214 3.342 11.436 1.00 0.00 H new ATOM 0 HH21 ARG A 265 -1.705 2.743 9.033 1.00 0.00 H new ATOM 0 HH22 ARG A 265 -2.148 3.637 10.491 1.00 0.00 H new ATOM 436 N SER A 266 -9.165 -1.779 6.188 1.00 0.00 N ATOM 437 CA SER A 266 -10.507 -2.328 6.346 1.00 0.00 C ATOM 438 C SER A 266 -10.884 -3.194 5.148 1.00 0.00 C ATOM 439 O SER A 266 -11.574 -4.204 5.290 1.00 0.00 O ATOM 440 CB SER A 266 -11.526 -1.199 6.514 1.00 0.00 C ATOM 441 OG SER A 266 -11.131 -0.304 7.539 1.00 0.00 O ATOM 0 H SER A 266 -9.138 -0.834 5.806 1.00 0.00 H new ATOM 0 HA SER A 266 -10.515 -2.951 7.240 1.00 0.00 H new ATOM 0 HB2 SER A 266 -11.631 -0.657 5.574 1.00 0.00 H new ATOM 0 HB3 SER A 266 -12.503 -1.619 6.751 1.00 0.00 H new ATOM 0 HG SER A 266 -11.798 0.409 7.625 1.00 0.00 H new ATOM 447 N CYS A 267 -10.426 -2.792 3.967 1.00 0.00 N ATOM 448 CA CYS A 267 -10.714 -3.529 2.743 1.00 0.00 C ATOM 449 C CYS A 267 -10.268 -4.983 2.866 1.00 0.00 C ATOM 450 O CYS A 267 -9.076 -5.286 2.802 1.00 0.00 O ATOM 451 CB CYS A 267 -10.018 -2.870 1.550 1.00 0.00 C ATOM 452 SG CYS A 267 -10.686 -3.370 -0.069 1.00 0.00 S ATOM 0 H CYS A 267 -9.853 -1.959 3.832 1.00 0.00 H new ATOM 0 HA CYS A 267 -11.792 -3.510 2.582 1.00 0.00 H new ATOM 0 HB2 CYS A 267 -10.101 -1.788 1.647 1.00 0.00 H new ATOM 0 HB3 CYS A 267 -8.956 -3.112 1.583 1.00 0.00 H new ATOM 0 HG CYS A 267 -11.049 -2.313 -0.734 1.00 0.00 H new