USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 199 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 305 CYS SG : rot -166:sc= -0.662 USER MOD Set 1.2: A 308 CYS SG : rot 160:sc= -0.681 USER MOD Set 1.3: A 312 ASN : amide:sc= -1.73 X(o=-2.6,f=-3!) USER MOD Set 1.4: A 319 CYS SG : rot 168:sc= 1.36 USER MOD Set 1.5: A 322 CYS SG : rot 180:sc= -0.844 USER MOD Single : A 302 TYR OH : rot 180:sc=-0.00467 USER MOD Single : A 304 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0372) USER MOD Single : A 306 THR OG1 : rot 180:sc= 0 USER MOD Single : A 307 SER OG : rot 180:sc= 0 USER MOD Single : A 309 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 311 MET CE :methyl -103:sc= -3.11 (180deg=-3.88) USER MOD Single : A 317 SER OG : rot 180:sc= 0.00353 USER MOD Single : A 318 HIS : no HD1:sc= -4.01 K(o=-4,f=-2.6) USER MOD Single : A 320 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 135 N LEU A 299 11.423 4.200 -0.093 1.00 0.00 N ATOM 136 CA LEU A 299 10.022 4.575 -0.252 1.00 0.00 C ATOM 137 C LEU A 299 9.535 4.306 -1.675 1.00 0.00 C ATOM 138 O LEU A 299 8.331 4.268 -1.932 1.00 0.00 O ATOM 139 CB LEU A 299 9.826 6.053 0.095 1.00 0.00 C ATOM 140 CG LEU A 299 8.517 6.381 0.817 1.00 0.00 C ATOM 141 CD1 LEU A 299 8.768 6.632 2.296 1.00 0.00 C ATOM 142 CD2 LEU A 299 7.843 7.588 0.178 1.00 0.00 C ATOM 0 HA LEU A 299 9.433 3.964 0.432 1.00 0.00 H new ATOM 0 HB2 LEU A 299 10.659 6.377 0.719 1.00 0.00 H new ATOM 0 HB3 LEU A 299 9.872 6.636 -0.825 1.00 0.00 H new ATOM 0 HG LEU A 299 7.850 5.524 0.723 1.00 0.00 H new ATOM 0 HD11 LEU A 299 7.825 6.863 2.791 1.00 0.00 H new ATOM 0 HD12 LEU A 299 9.206 5.741 2.747 1.00 0.00 H new ATOM 0 HD13 LEU A 299 9.454 7.471 2.411 1.00 0.00 H new ATOM 0 HD21 LEU A 299 6.914 7.807 0.704 1.00 0.00 H new ATOM 0 HD22 LEU A 299 8.507 8.450 0.240 1.00 0.00 H new ATOM 0 HD23 LEU A 299 7.625 7.372 -0.868 1.00 0.00 H new ATOM 154 N ALA A 300 10.475 4.125 -2.595 1.00 0.00 N ATOM 155 CA ALA A 300 10.143 3.866 -3.991 1.00 0.00 C ATOM 156 C ALA A 300 9.393 2.549 -4.149 1.00 0.00 C ATOM 157 O ALA A 300 8.560 2.401 -5.045 1.00 0.00 O ATOM 158 CB ALA A 300 11.406 3.861 -4.839 1.00 0.00 C ATOM 0 H ALA A 300 11.476 4.153 -2.399 1.00 0.00 H new ATOM 0 HA ALA A 300 9.487 4.666 -4.335 1.00 0.00 H new ATOM 0 HB1 ALA A 300 11.145 3.667 -5.879 1.00 0.00 H new ATOM 0 HB2 ALA A 300 11.899 4.830 -4.764 1.00 0.00 H new ATOM 0 HB3 ALA A 300 12.080 3.082 -4.483 1.00 0.00 H new ATOM 164 N ASP A 301 9.692 1.592 -3.276 1.00 0.00 N ATOM 165 CA ASP A 301 9.047 0.286 -3.322 1.00 0.00 C ATOM 166 C ASP A 301 7.572 0.377 -2.931 1.00 0.00 C ATOM 167 O ASP A 301 6.816 -0.579 -3.107 1.00 0.00 O ATOM 168 CB ASP A 301 9.770 -0.694 -2.396 1.00 0.00 C ATOM 169 CG ASP A 301 11.112 -1.130 -2.949 1.00 0.00 C ATOM 170 OD1 ASP A 301 11.784 -0.302 -3.600 1.00 0.00 O ATOM 171 OD2 ASP A 301 11.492 -2.300 -2.731 1.00 0.00 O ATOM 0 H ASP A 301 10.377 1.697 -2.528 1.00 0.00 H new ATOM 0 HA ASP A 301 9.104 -0.076 -4.348 1.00 0.00 H new ATOM 0 HB2 ASP A 301 9.916 -0.228 -1.421 1.00 0.00 H new ATOM 0 HB3 ASP A 301 9.143 -1.571 -2.239 1.00 0.00 H new ATOM 176 N TYR A 302 7.165 1.526 -2.391 1.00 0.00 N ATOM 177 CA TYR A 302 5.785 1.730 -1.971 1.00 0.00 C ATOM 178 C TYR A 302 4.801 1.358 -3.077 1.00 0.00 C ATOM 179 O TYR A 302 5.179 1.238 -4.242 1.00 0.00 O ATOM 180 CB TYR A 302 5.581 3.183 -1.552 1.00 0.00 C ATOM 181 CG TYR A 302 6.029 3.445 -0.138 1.00 0.00 C ATOM 182 CD1 TYR A 302 7.174 2.841 0.354 1.00 0.00 C ATOM 183 CD2 TYR A 302 5.309 4.278 0.706 1.00 0.00 C ATOM 184 CE1 TYR A 302 7.595 3.056 1.643 1.00 0.00 C ATOM 185 CE2 TYR A 302 5.724 4.502 2.005 1.00 0.00 C ATOM 186 CZ TYR A 302 6.869 3.887 2.470 1.00 0.00 C ATOM 187 OH TYR A 302 7.288 4.105 3.762 1.00 0.00 O ATOM 0 H TYR A 302 7.775 2.329 -2.235 1.00 0.00 H new ATOM 0 HA TYR A 302 5.591 1.076 -1.121 1.00 0.00 H new ATOM 0 HB2 TYR A 302 6.132 3.834 -2.231 1.00 0.00 H new ATOM 0 HB3 TYR A 302 4.526 3.441 -1.649 1.00 0.00 H new ATOM 0 HD1 TYR A 302 7.747 2.188 -0.288 1.00 0.00 H new ATOM 0 HD2 TYR A 302 4.412 4.758 0.343 1.00 0.00 H new ATOM 0 HE1 TYR A 302 8.491 2.576 2.008 1.00 0.00 H new ATOM 0 HE2 TYR A 302 5.156 5.154 2.652 1.00 0.00 H new ATOM 0 HH TYR A 302 6.666 4.716 4.209 1.00 0.00 H new ATOM 197 N TRP A 303 3.539 1.178 -2.703 1.00 0.00 N ATOM 198 CA TRP A 303 2.502 0.818 -3.664 1.00 0.00 C ATOM 199 C TRP A 303 1.301 1.750 -3.541 1.00 0.00 C ATOM 200 O TRP A 303 1.028 2.291 -2.468 1.00 0.00 O ATOM 201 CB TRP A 303 2.062 -0.631 -3.452 1.00 0.00 C ATOM 202 CG TRP A 303 1.598 -0.914 -2.056 1.00 0.00 C ATOM 203 CD1 TRP A 303 2.381 -1.142 -0.961 1.00 0.00 C ATOM 204 CD2 TRP A 303 0.241 -0.999 -1.605 1.00 0.00 C ATOM 205 NE1 TRP A 303 1.595 -1.364 0.143 1.00 0.00 N ATOM 206 CE2 TRP A 303 0.278 -1.281 -0.226 1.00 0.00 C ATOM 207 CE3 TRP A 303 -1.000 -0.864 -2.232 1.00 0.00 C ATOM 208 CZ2 TRP A 303 -0.880 -1.430 0.534 1.00 0.00 C ATOM 209 CZ3 TRP A 303 -2.147 -1.012 -1.477 1.00 0.00 C ATOM 210 CH2 TRP A 303 -2.080 -1.292 -0.107 1.00 0.00 C ATOM 0 H TRP A 303 3.209 1.275 -1.743 1.00 0.00 H new ATOM 0 HA TRP A 303 2.918 0.920 -4.666 1.00 0.00 H new ATOM 0 HB2 TRP A 303 1.257 -0.864 -4.149 1.00 0.00 H new ATOM 0 HB3 TRP A 303 2.893 -1.294 -3.692 1.00 0.00 H new ATOM 0 HD1 TRP A 303 3.461 -1.147 -0.963 1.00 0.00 H new ATOM 0 HE1 TRP A 303 1.936 -1.559 1.084 1.00 0.00 H new ATOM 0 HE3 TRP A 303 -1.061 -0.648 -3.288 1.00 0.00 H new ATOM 0 HZ2 TRP A 303 -0.832 -1.647 1.591 1.00 0.00 H new ATOM 0 HZ3 TRP A 303 -3.112 -0.910 -1.951 1.00 0.00 H new ATOM 0 HH2 TRP A 303 -2.995 -1.401 0.456 1.00 0.00 H new ATOM 221 N LYS A 304 0.586 1.937 -4.646 1.00 0.00 N ATOM 222 CA LYS A 304 -0.586 2.805 -4.662 1.00 0.00 C ATOM 223 C LYS A 304 -1.857 2.011 -4.376 1.00 0.00 C ATOM 224 O LYS A 304 -2.103 0.973 -4.991 1.00 0.00 O ATOM 225 CB LYS A 304 -0.705 3.512 -6.013 1.00 0.00 C ATOM 226 CG LYS A 304 -1.537 4.784 -5.962 1.00 0.00 C ATOM 227 CD LYS A 304 -0.737 5.949 -5.402 1.00 0.00 C ATOM 228 CE LYS A 304 0.269 6.471 -6.415 1.00 0.00 C ATOM 229 NZ LYS A 304 1.188 7.479 -5.816 1.00 0.00 N ATOM 0 H LYS A 304 0.798 1.499 -5.542 1.00 0.00 H new ATOM 0 HA LYS A 304 -0.463 3.553 -3.878 1.00 0.00 H new ATOM 0 HB2 LYS A 304 0.294 3.755 -6.376 1.00 0.00 H new ATOM 0 HB3 LYS A 304 -1.148 2.826 -6.735 1.00 0.00 H new ATOM 0 HG2 LYS A 304 -1.889 5.031 -6.964 1.00 0.00 H new ATOM 0 HG3 LYS A 304 -2.421 4.618 -5.346 1.00 0.00 H new ATOM 0 HD2 LYS A 304 -1.415 6.752 -5.114 1.00 0.00 H new ATOM 0 HD3 LYS A 304 -0.215 5.633 -4.499 1.00 0.00 H new ATOM 0 HE2 LYS A 304 0.851 5.639 -6.811 1.00 0.00 H new ATOM 0 HE3 LYS A 304 -0.261 6.918 -7.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 304 1.791 7.885 -6.560 1.00 0.00 H new ATOM 0 HZ2 LYS A 304 0.631 8.236 -5.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 304 1.785 7.021 -5.098 1.00 0.00 H new ATOM 243 N CYS A 305 -2.660 2.504 -3.438 1.00 0.00 N ATOM 244 CA CYS A 305 -3.905 1.836 -3.073 1.00 0.00 C ATOM 245 C CYS A 305 -4.881 1.827 -4.246 1.00 0.00 C ATOM 246 O CYS A 305 -5.163 2.865 -4.843 1.00 0.00 O ATOM 247 CB CYS A 305 -4.542 2.520 -1.863 1.00 0.00 C ATOM 248 SG CYS A 305 -5.666 1.456 -0.933 1.00 0.00 S ATOM 0 H CYS A 305 -2.472 3.361 -2.918 1.00 0.00 H new ATOM 0 HA CYS A 305 -3.672 0.804 -2.812 1.00 0.00 H new ATOM 0 HB2 CYS A 305 -3.753 2.869 -1.197 1.00 0.00 H new ATOM 0 HB3 CYS A 305 -5.087 3.401 -2.201 1.00 0.00 H new ATOM 0 HG CYS A 305 -6.369 2.179 -0.112 1.00 0.00 H new ATOM 254 N THR A 306 -5.383 0.641 -4.576 1.00 0.00 N ATOM 255 CA THR A 306 -6.316 0.481 -5.689 1.00 0.00 C ATOM 256 C THR A 306 -7.711 1.017 -5.365 1.00 0.00 C ATOM 257 O THR A 306 -8.610 0.951 -6.205 1.00 0.00 O ATOM 258 CB THR A 306 -6.412 -0.993 -6.084 1.00 0.00 C ATOM 259 OG1 THR A 306 -6.887 -1.773 -5.000 1.00 0.00 O ATOM 260 CG2 THR A 306 -5.091 -1.582 -6.528 1.00 0.00 C ATOM 0 H THR A 306 -5.159 -0.226 -4.088 1.00 0.00 H new ATOM 0 HA THR A 306 -5.925 1.067 -6.521 1.00 0.00 H new ATOM 0 HB THR A 306 -7.105 -1.021 -6.925 1.00 0.00 H new ATOM 0 HG1 THR A 306 -6.943 -2.713 -5.273 1.00 0.00 H new ATOM 0 HG21 THR A 306 -5.231 -2.630 -6.794 1.00 0.00 H new ATOM 0 HG22 THR A 306 -4.721 -1.034 -7.395 1.00 0.00 H new ATOM 0 HG23 THR A 306 -4.368 -1.507 -5.716 1.00 0.00 H new ATOM 268 N SER A 307 -7.903 1.545 -4.158 1.00 0.00 N ATOM 269 CA SER A 307 -9.204 2.076 -3.771 1.00 0.00 C ATOM 270 C SER A 307 -9.123 3.570 -3.500 1.00 0.00 C ATOM 271 O SER A 307 -9.844 4.364 -4.104 1.00 0.00 O ATOM 272 CB SER A 307 -9.725 1.348 -2.530 1.00 0.00 C ATOM 273 OG SER A 307 -10.383 0.144 -2.882 1.00 0.00 O ATOM 0 H SER A 307 -7.182 1.615 -3.440 1.00 0.00 H new ATOM 0 HA SER A 307 -9.896 1.913 -4.598 1.00 0.00 H new ATOM 0 HB2 SER A 307 -8.895 1.129 -1.858 1.00 0.00 H new ATOM 0 HB3 SER A 307 -10.413 1.996 -1.987 1.00 0.00 H new ATOM 0 HG SER A 307 -10.705 -0.302 -2.071 1.00 0.00 H new ATOM 279 N CYS A 308 -8.250 3.942 -2.577 1.00 0.00 N ATOM 280 CA CYS A 308 -8.076 5.339 -2.205 1.00 0.00 C ATOM 281 C CYS A 308 -6.907 5.992 -2.948 1.00 0.00 C ATOM 282 O CYS A 308 -6.776 7.216 -2.949 1.00 0.00 O ATOM 283 CB CYS A 308 -7.877 5.441 -0.693 1.00 0.00 C ATOM 284 SG CYS A 308 -6.217 5.009 -0.123 1.00 0.00 S ATOM 0 H CYS A 308 -7.648 3.294 -2.069 1.00 0.00 H new ATOM 0 HA CYS A 308 -8.976 5.881 -2.494 1.00 0.00 H new ATOM 0 HB2 CYS A 308 -8.102 6.460 -0.378 1.00 0.00 H new ATOM 0 HB3 CYS A 308 -8.598 4.789 -0.200 1.00 0.00 H new ATOM 0 HG CYS A 308 -6.018 5.517 1.057 1.00 0.00 H new ATOM 290 N ASN A 309 -6.060 5.179 -3.577 1.00 0.00 N ATOM 291 CA ASN A 309 -4.912 5.703 -4.312 1.00 0.00 C ATOM 292 C ASN A 309 -3.966 6.465 -3.385 1.00 0.00 C ATOM 293 O ASN A 309 -3.721 7.657 -3.572 1.00 0.00 O ATOM 294 CB ASN A 309 -5.382 6.617 -5.447 1.00 0.00 C ATOM 295 CG ASN A 309 -4.528 6.478 -6.692 1.00 0.00 C ATOM 296 OD1 ASN A 309 -4.549 5.446 -7.361 1.00 0.00 O ATOM 297 ND2 ASN A 309 -3.770 7.522 -7.008 1.00 0.00 N ATOM 0 H ASN A 309 -6.146 4.163 -3.592 1.00 0.00 H new ATOM 0 HA ASN A 309 -4.368 4.858 -4.735 1.00 0.00 H new ATOM 0 HB2 ASN A 309 -6.418 6.384 -5.692 1.00 0.00 H new ATOM 0 HB3 ASN A 309 -5.360 7.653 -5.108 1.00 0.00 H new ATOM 0 HD21 ASN A 309 -3.174 7.488 -7.835 1.00 0.00 H new ATOM 0 HD22 ASN A 309 -3.784 8.358 -6.424 1.00 0.00 H new ATOM 304 N GLU A 310 -3.434 5.767 -2.385 1.00 0.00 N ATOM 305 CA GLU A 310 -2.512 6.374 -1.431 1.00 0.00 C ATOM 306 C GLU A 310 -1.154 5.681 -1.473 1.00 0.00 C ATOM 307 O GLU A 310 -1.014 4.603 -2.050 1.00 0.00 O ATOM 308 CB GLU A 310 -3.086 6.301 -0.016 1.00 0.00 C ATOM 309 CG GLU A 310 -2.383 7.207 0.983 1.00 0.00 C ATOM 310 CD GLU A 310 -3.342 7.837 1.972 1.00 0.00 C ATOM 311 OE1 GLU A 310 -4.068 7.086 2.656 1.00 0.00 O ATOM 312 OE2 GLU A 310 -3.368 9.083 2.066 1.00 0.00 O ATOM 0 H GLU A 310 -3.626 4.780 -2.215 1.00 0.00 H new ATOM 0 HA GLU A 310 -2.379 7.419 -1.709 1.00 0.00 H new ATOM 0 HB2 GLU A 310 -4.143 6.565 -0.049 1.00 0.00 H new ATOM 0 HB3 GLU A 310 -3.026 5.272 0.337 1.00 0.00 H new ATOM 0 HG2 GLU A 310 -1.633 6.631 1.526 1.00 0.00 H new ATOM 0 HG3 GLU A 310 -1.853 7.993 0.445 1.00 0.00 H new ATOM 319 N MET A 311 -0.160 6.304 -0.852 1.00 0.00 N ATOM 320 CA MET A 311 1.187 5.746 -0.813 1.00 0.00 C ATOM 321 C MET A 311 1.370 4.874 0.423 1.00 0.00 C ATOM 322 O MET A 311 1.319 5.362 1.553 1.00 0.00 O ATOM 323 CB MET A 311 2.228 6.868 -0.820 1.00 0.00 C ATOM 324 CG MET A 311 2.430 7.500 -2.188 1.00 0.00 C ATOM 325 SD MET A 311 4.167 7.594 -2.665 1.00 0.00 S ATOM 326 CE MET A 311 4.600 5.857 -2.711 1.00 0.00 C ATOM 0 H MET A 311 -0.261 7.196 -0.368 1.00 0.00 H new ATOM 0 HA MET A 311 1.327 5.128 -1.700 1.00 0.00 H new ATOM 0 HB2 MET A 311 1.923 7.640 -0.113 1.00 0.00 H new ATOM 0 HB3 MET A 311 3.180 6.471 -0.468 1.00 0.00 H new ATOM 0 HG2 MET A 311 1.884 6.923 -2.934 1.00 0.00 H new ATOM 0 HG3 MET A 311 2.004 8.503 -2.186 1.00 0.00 H new ATOM 0 HE1 MET A 311 5.167 5.599 -1.816 1.00 0.00 H new ATOM 0 HE2 MET A 311 3.691 5.256 -2.750 1.00 0.00 H new ATOM 0 HE3 MET A 311 5.206 5.656 -3.595 1.00 0.00 H new ATOM 336 N ASN A 312 1.575 3.580 0.204 1.00 0.00 N ATOM 337 CA ASN A 312 1.757 2.641 1.303 1.00 0.00 C ATOM 338 C ASN A 312 3.047 1.841 1.141 1.00 0.00 C ATOM 339 O ASN A 312 3.405 1.444 0.032 1.00 0.00 O ATOM 340 CB ASN A 312 0.564 1.689 1.381 1.00 0.00 C ATOM 341 CG ASN A 312 -0.750 2.425 1.544 1.00 0.00 C ATOM 342 OD1 ASN A 312 -1.021 3.013 2.592 1.00 0.00 O ATOM 343 ND2 ASN A 312 -1.575 2.401 0.504 1.00 0.00 N ATOM 0 H ASN A 312 1.619 3.158 -0.724 1.00 0.00 H new ATOM 0 HA ASN A 312 1.826 3.215 2.227 1.00 0.00 H new ATOM 0 HB2 ASN A 312 0.528 1.081 0.477 1.00 0.00 H new ATOM 0 HB3 ASN A 312 0.702 1.006 2.219 1.00 0.00 H new ATOM 0 HD21 ASN A 312 -2.473 2.882 0.554 1.00 0.00 H new ATOM 0 HD22 ASN A 312 -1.311 1.902 -0.345 1.00 0.00 H new ATOM 350 N PRO A 313 3.764 1.590 2.251 1.00 0.00 N ATOM 351 CA PRO A 313 5.015 0.829 2.224 1.00 0.00 C ATOM 352 C PRO A 313 4.785 -0.644 1.901 1.00 0.00 C ATOM 353 O PRO A 313 3.669 -1.147 2.024 1.00 0.00 O ATOM 354 CB PRO A 313 5.560 0.983 3.646 1.00 0.00 C ATOM 355 CG PRO A 313 4.358 1.244 4.485 1.00 0.00 C ATOM 356 CD PRO A 313 3.409 2.022 3.617 1.00 0.00 C ATOM 0 HA PRO A 313 5.695 1.191 1.453 1.00 0.00 H new ATOM 0 HB2 PRO A 313 6.081 0.082 3.970 1.00 0.00 H new ATOM 0 HB3 PRO A 313 6.274 1.805 3.710 1.00 0.00 H new ATOM 0 HG2 PRO A 313 3.905 0.311 4.819 1.00 0.00 H new ATOM 0 HG3 PRO A 313 4.621 1.809 5.379 1.00 0.00 H new ATOM 0 HD2 PRO A 313 2.370 1.794 3.853 1.00 0.00 H new ATOM 0 HD3 PRO A 313 3.537 3.097 3.745 1.00 0.00 H new ATOM 364 N PRO A 314 5.843 -1.358 1.484 1.00 0.00 N ATOM 365 CA PRO A 314 5.750 -2.782 1.148 1.00 0.00 C ATOM 366 C PRO A 314 5.242 -3.616 2.319 1.00 0.00 C ATOM 367 O PRO A 314 4.561 -4.624 2.128 1.00 0.00 O ATOM 368 CB PRO A 314 7.192 -3.172 0.795 1.00 0.00 C ATOM 369 CG PRO A 314 8.044 -2.087 1.360 1.00 0.00 C ATOM 370 CD PRO A 314 7.209 -0.841 1.312 1.00 0.00 C ATOM 0 HA PRO A 314 5.043 -2.962 0.338 1.00 0.00 H new ATOM 0 HB2 PRO A 314 7.453 -4.140 1.223 1.00 0.00 H new ATOM 0 HB3 PRO A 314 7.324 -3.254 -0.284 1.00 0.00 H new ATOM 0 HG2 PRO A 314 8.343 -2.318 2.383 1.00 0.00 H new ATOM 0 HG3 PRO A 314 8.959 -1.967 0.780 1.00 0.00 H new ATOM 0 HD2 PRO A 314 7.480 -0.142 2.103 1.00 0.00 H new ATOM 0 HD3 PRO A 314 7.325 -0.312 0.366 1.00 0.00 H new ATOM 378 N LEU A 315 5.576 -3.187 3.530 1.00 0.00 N ATOM 379 CA LEU A 315 5.154 -3.889 4.737 1.00 0.00 C ATOM 380 C LEU A 315 4.706 -2.897 5.813 1.00 0.00 C ATOM 381 O LEU A 315 5.471 -2.015 6.201 1.00 0.00 O ATOM 382 CB LEU A 315 6.297 -4.754 5.272 1.00 0.00 C ATOM 383 CG LEU A 315 6.842 -5.788 4.285 1.00 0.00 C ATOM 384 CD1 LEU A 315 8.239 -6.229 4.692 1.00 0.00 C ATOM 385 CD2 LEU A 315 5.906 -6.984 4.198 1.00 0.00 C ATOM 0 H LEU A 315 6.139 -2.354 3.703 1.00 0.00 H new ATOM 0 HA LEU A 315 4.310 -4.529 4.481 1.00 0.00 H new ATOM 0 HB2 LEU A 315 7.114 -4.101 5.579 1.00 0.00 H new ATOM 0 HB3 LEU A 315 5.952 -5.274 6.166 1.00 0.00 H new ATOM 0 HG LEU A 315 6.903 -5.327 3.299 1.00 0.00 H new ATOM 0 HD11 LEU A 315 8.611 -6.965 3.979 1.00 0.00 H new ATOM 0 HD12 LEU A 315 8.904 -5.366 4.703 1.00 0.00 H new ATOM 0 HD13 LEU A 315 8.205 -6.673 5.687 1.00 0.00 H new ATOM 0 HD21 LEU A 315 6.308 -7.710 3.492 1.00 0.00 H new ATOM 0 HD22 LEU A 315 5.814 -7.446 5.181 1.00 0.00 H new ATOM 0 HD23 LEU A 315 4.924 -6.654 3.859 1.00 0.00 H new ATOM 397 N PRO A 316 3.459 -3.018 6.314 1.00 0.00 N ATOM 398 CA PRO A 316 2.502 -4.049 5.889 1.00 0.00 C ATOM 399 C PRO A 316 1.991 -3.815 4.472 1.00 0.00 C ATOM 400 O PRO A 316 2.092 -2.711 3.938 1.00 0.00 O ATOM 401 CB PRO A 316 1.348 -3.924 6.899 1.00 0.00 C ATOM 402 CG PRO A 316 1.858 -3.034 7.984 1.00 0.00 C ATOM 403 CD PRO A 316 2.885 -2.148 7.345 1.00 0.00 C ATOM 0 HA PRO A 316 2.960 -5.038 5.872 1.00 0.00 H new ATOM 0 HB2 PRO A 316 0.460 -3.500 6.429 1.00 0.00 H new ATOM 0 HB3 PRO A 316 1.065 -4.900 7.293 1.00 0.00 H new ATOM 0 HG2 PRO A 316 1.050 -2.445 8.417 1.00 0.00 H new ATOM 0 HG3 PRO A 316 2.296 -3.618 8.794 1.00 0.00 H new ATOM 0 HD2 PRO A 316 2.437 -1.252 6.916 1.00 0.00 H new ATOM 0 HD3 PRO A 316 3.637 -1.817 8.061 1.00 0.00 H new ATOM 411 N SER A 317 1.443 -4.864 3.865 1.00 0.00 N ATOM 412 CA SER A 317 0.917 -4.775 2.508 1.00 0.00 C ATOM 413 C SER A 317 -0.551 -4.353 2.514 1.00 0.00 C ATOM 414 O SER A 317 -1.391 -4.974 1.862 1.00 0.00 O ATOM 415 CB SER A 317 1.072 -6.120 1.792 1.00 0.00 C ATOM 416 OG SER A 317 2.014 -6.946 2.454 1.00 0.00 O ATOM 0 H SER A 317 1.352 -5.786 4.292 1.00 0.00 H new ATOM 0 HA SER A 317 1.488 -4.016 1.973 1.00 0.00 H new ATOM 0 HB2 SER A 317 0.107 -6.626 1.749 1.00 0.00 H new ATOM 0 HB3 SER A 317 1.390 -5.953 0.763 1.00 0.00 H new ATOM 0 HG SER A 317 2.093 -7.799 1.978 1.00 0.00 H new ATOM 422 N HIS A 318 -0.854 -3.290 3.253 1.00 0.00 N ATOM 423 CA HIS A 318 -2.218 -2.783 3.340 1.00 0.00 C ATOM 424 C HIS A 318 -2.224 -1.288 3.645 1.00 0.00 C ATOM 425 O HIS A 318 -1.353 -0.788 4.358 1.00 0.00 O ATOM 426 CB HIS A 318 -3.001 -3.543 4.414 1.00 0.00 C ATOM 427 CG HIS A 318 -2.505 -3.301 5.806 1.00 0.00 C ATOM 428 ND1 HIS A 318 -1.922 -4.283 6.579 1.00 0.00 N ATOM 429 CD2 HIS A 318 -2.509 -2.180 6.566 1.00 0.00 C ATOM 430 CE1 HIS A 318 -1.590 -3.777 7.754 1.00 0.00 C ATOM 431 NE2 HIS A 318 -1.935 -2.503 7.771 1.00 0.00 N ATOM 0 H HIS A 318 -0.173 -2.764 3.800 1.00 0.00 H new ATOM 0 HA HIS A 318 -2.700 -2.939 2.375 1.00 0.00 H new ATOM 0 HB2 HIS A 318 -4.051 -3.256 4.357 1.00 0.00 H new ATOM 0 HB3 HIS A 318 -2.951 -4.611 4.200 1.00 0.00 H new ATOM 0 HD2 HIS A 318 -2.892 -1.212 6.278 1.00 0.00 H new ATOM 0 HE1 HIS A 318 -1.117 -4.314 8.563 1.00 0.00 H new ATOM 0 HE2 HIS A 318 -1.798 -1.862 8.553 1.00 0.00 H new ATOM 440 N CYS A 319 -3.206 -0.579 3.100 1.00 0.00 N ATOM 441 CA CYS A 319 -3.319 0.858 3.314 1.00 0.00 C ATOM 442 C CYS A 319 -3.643 1.169 4.771 1.00 0.00 C ATOM 443 O CYS A 319 -4.653 0.713 5.306 1.00 0.00 O ATOM 444 CB CYS A 319 -4.393 1.449 2.400 1.00 0.00 C ATOM 445 SG CYS A 319 -4.402 3.256 2.353 1.00 0.00 S ATOM 0 H CYS A 319 -3.935 -0.976 2.507 1.00 0.00 H new ATOM 0 HA CYS A 319 -2.358 1.312 3.072 1.00 0.00 H new ATOM 0 HB2 CYS A 319 -4.244 1.070 1.389 1.00 0.00 H new ATOM 0 HB3 CYS A 319 -5.371 1.099 2.731 1.00 0.00 H new ATOM 0 HG CYS A 319 -5.151 3.661 1.370 1.00 0.00 H new ATOM 450 N ASN A 320 -2.777 1.951 5.409 1.00 0.00 N ATOM 451 CA ASN A 320 -2.964 2.321 6.808 1.00 0.00 C ATOM 452 C ASN A 320 -4.105 3.325 6.979 1.00 0.00 C ATOM 453 O ASN A 320 -4.495 3.643 8.103 1.00 0.00 O ATOM 454 CB ASN A 320 -1.670 2.908 7.375 1.00 0.00 C ATOM 455 CG ASN A 320 -0.785 1.852 8.006 1.00 0.00 C ATOM 456 OD1 ASN A 320 -1.053 1.379 9.111 1.00 0.00 O ATOM 457 ND2 ASN A 320 0.278 1.475 7.306 1.00 0.00 N ATOM 0 H ASN A 320 -1.938 2.341 4.979 1.00 0.00 H new ATOM 0 HA ASN A 320 -3.226 1.416 7.356 1.00 0.00 H new ATOM 0 HB2 ASN A 320 -1.121 3.409 6.577 1.00 0.00 H new ATOM 0 HB3 ASN A 320 -1.914 3.666 8.119 1.00 0.00 H new ATOM 0 HD21 ASN A 320 0.910 0.767 7.680 1.00 0.00 H new ATOM 0 HD22 ASN A 320 0.463 1.893 6.394 1.00 0.00 H new ATOM 464 N ARG A 321 -4.633 3.826 5.867 1.00 0.00 N ATOM 465 CA ARG A 321 -5.719 4.796 5.912 1.00 0.00 C ATOM 466 C ARG A 321 -7.075 4.121 5.712 1.00 0.00 C ATOM 467 O ARG A 321 -7.937 4.170 6.588 1.00 0.00 O ATOM 468 CB ARG A 321 -5.509 5.871 4.843 1.00 0.00 C ATOM 469 CG ARG A 321 -5.369 7.273 5.413 1.00 0.00 C ATOM 470 CD ARG A 321 -6.679 7.769 6.001 1.00 0.00 C ATOM 471 NE ARG A 321 -6.548 9.100 6.587 1.00 0.00 N ATOM 472 CZ ARG A 321 -6.020 9.333 7.786 1.00 0.00 C ATOM 473 NH1 ARG A 321 -5.573 8.328 8.529 1.00 0.00 N ATOM 474 NH2 ARG A 321 -5.937 10.575 8.245 1.00 0.00 N ATOM 0 H ARG A 321 -4.327 3.577 4.927 1.00 0.00 H new ATOM 0 HA ARG A 321 -5.713 5.261 6.898 1.00 0.00 H new ATOM 0 HB2 ARG A 321 -4.615 5.630 4.268 1.00 0.00 H new ATOM 0 HB3 ARG A 321 -6.350 5.852 4.149 1.00 0.00 H new ATOM 0 HG2 ARG A 321 -4.598 7.278 6.184 1.00 0.00 H new ATOM 0 HG3 ARG A 321 -5.040 7.955 4.629 1.00 0.00 H new ATOM 0 HD2 ARG A 321 -7.441 7.790 5.222 1.00 0.00 H new ATOM 0 HD3 ARG A 321 -7.022 7.070 6.764 1.00 0.00 H new ATOM 0 HE ARG A 321 -6.881 9.898 6.046 1.00 0.00 H new ATOM 0 HH11 ARG A 321 -5.633 7.371 8.182 1.00 0.00 H new ATOM 0 HH12 ARG A 321 -5.169 8.513 9.447 1.00 0.00 H new ATOM 0 HH21 ARG A 321 -6.278 11.352 7.679 1.00 0.00 H new ATOM 0 HH22 ARG A 321 -5.532 10.753 9.164 1.00 0.00 H new ATOM 488 N CYS A 322 -7.258 3.506 4.549 1.00 0.00 N ATOM 489 CA CYS A 322 -8.515 2.837 4.229 1.00 0.00 C ATOM 490 C CYS A 322 -8.453 1.337 4.523 1.00 0.00 C ATOM 491 O CYS A 322 -9.484 0.695 4.724 1.00 0.00 O ATOM 492 CB CYS A 322 -8.880 3.075 2.757 1.00 0.00 C ATOM 493 SG CYS A 322 -8.080 1.946 1.588 1.00 0.00 S ATOM 0 H CYS A 322 -6.554 3.456 3.813 1.00 0.00 H new ATOM 0 HA CYS A 322 -9.289 3.265 4.867 1.00 0.00 H new ATOM 0 HB2 CYS A 322 -9.961 2.986 2.646 1.00 0.00 H new ATOM 0 HB3 CYS A 322 -8.615 4.099 2.492 1.00 0.00 H new ATOM 0 HG CYS A 322 -8.459 2.234 0.378 1.00 0.00 H new ATOM 498 N TRP A 323 -7.245 0.778 4.538 1.00 0.00 N ATOM 499 CA TRP A 323 -7.072 -0.648 4.797 1.00 0.00 C ATOM 500 C TRP A 323 -7.747 -1.476 3.707 1.00 0.00 C ATOM 501 O TRP A 323 -8.681 -2.235 3.973 1.00 0.00 O ATOM 502 CB TRP A 323 -7.636 -1.012 6.174 1.00 0.00 C ATOM 503 CG TRP A 323 -6.576 -1.333 7.182 1.00 0.00 C ATOM 504 CD1 TRP A 323 -5.726 -0.454 7.788 1.00 0.00 C ATOM 505 CD2 TRP A 323 -6.250 -2.629 7.701 1.00 0.00 C ATOM 506 NE1 TRP A 323 -4.892 -1.122 8.652 1.00 0.00 N ATOM 507 CE2 TRP A 323 -5.194 -2.458 8.615 1.00 0.00 C ATOM 508 CE3 TRP A 323 -6.750 -3.915 7.479 1.00 0.00 C ATOM 509 CZ2 TRP A 323 -4.630 -3.526 9.309 1.00 0.00 C ATOM 510 CZ3 TRP A 323 -6.188 -4.975 8.168 1.00 0.00 C ATOM 511 CH2 TRP A 323 -5.138 -4.775 9.073 1.00 0.00 C ATOM 0 H TRP A 323 -6.377 1.288 4.375 1.00 0.00 H new ATOM 0 HA TRP A 323 -6.006 -0.874 4.789 1.00 0.00 H new ATOM 0 HB2 TRP A 323 -8.239 -0.182 6.543 1.00 0.00 H new ATOM 0 HB3 TRP A 323 -8.302 -1.869 6.071 1.00 0.00 H new ATOM 0 HD1 TRP A 323 -5.711 0.612 7.614 1.00 0.00 H new ATOM 0 HE1 TRP A 323 -4.167 -0.693 9.227 1.00 0.00 H new ATOM 0 HE3 TRP A 323 -7.560 -4.078 6.783 1.00 0.00 H new ATOM 0 HZ2 TRP A 323 -3.821 -3.374 10.008 1.00 0.00 H new ATOM 0 HZ3 TRP A 323 -6.565 -5.974 8.005 1.00 0.00 H new ATOM 0 HH2 TRP A 323 -4.721 -5.623 9.595 1.00 0.00 H new ATOM 522 N ALA A 324 -7.269 -1.323 2.477 1.00 0.00 N ATOM 523 CA ALA A 324 -7.823 -2.052 1.342 1.00 0.00 C ATOM 524 C ALA A 324 -7.033 -3.328 1.063 1.00 0.00 C ATOM 525 O ALA A 324 -7.550 -4.267 0.456 1.00 0.00 O ATOM 526 CB ALA A 324 -7.843 -1.165 0.106 1.00 0.00 C ATOM 0 H ALA A 324 -6.497 -0.699 2.240 1.00 0.00 H new ATOM 0 HA ALA A 324 -8.845 -2.337 1.593 1.00 0.00 H new ATOM 0 HB1 ALA A 324 -8.259 -1.721 -0.734 1.00 0.00 H new ATOM 0 HB2 ALA A 324 -8.458 -0.286 0.299 1.00 0.00 H new ATOM 0 HB3 ALA A 324 -6.827 -0.852 -0.134 1.00 0.00 H new ATOM 532 N LEU A 325 -5.780 -3.358 1.508 1.00 0.00 N ATOM 533 CA LEU A 325 -4.923 -4.520 1.302 1.00 0.00 C ATOM 534 C LEU A 325 -4.625 -4.719 -0.181 1.00 0.00 C ATOM 535 O LEU A 325 -5.514 -4.593 -1.024 1.00 0.00 O ATOM 536 CB LEU A 325 -5.580 -5.778 1.881 1.00 0.00 C ATOM 537 CG LEU A 325 -4.799 -6.455 3.010 1.00 0.00 C ATOM 538 CD1 LEU A 325 -5.368 -6.060 4.365 1.00 0.00 C ATOM 539 CD2 LEU A 325 -4.820 -7.968 2.844 1.00 0.00 C ATOM 0 H LEU A 325 -5.336 -2.591 2.013 1.00 0.00 H new ATOM 0 HA LEU A 325 -3.981 -4.343 1.822 1.00 0.00 H new ATOM 0 HB2 LEU A 325 -6.570 -5.514 2.252 1.00 0.00 H new ATOM 0 HB3 LEU A 325 -5.723 -6.498 1.076 1.00 0.00 H new ATOM 0 HG LEU A 325 -3.764 -6.118 2.960 1.00 0.00 H new ATOM 0 HD11 LEU A 325 -4.800 -6.551 5.155 1.00 0.00 H new ATOM 0 HD12 LEU A 325 -5.300 -4.979 4.487 1.00 0.00 H new ATOM 0 HD13 LEU A 325 -6.412 -6.367 4.425 1.00 0.00 H new ATOM 0 HD21 LEU A 325 -4.260 -8.431 3.656 1.00 0.00 H new ATOM 0 HD22 LEU A 325 -5.851 -8.322 2.866 1.00 0.00 H new ATOM 0 HD23 LEU A 325 -4.365 -8.236 1.890 1.00 0.00 H new