USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=9 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 -176:sc= -2.07! USER MOD Set 1.2: A 308 CYS SG : rot 170:sc= -0.646 USER MOD Set 1.3: A 312 ASN : amide:sc= -3.26! C(o=-6!,f=-10!) USER MOD Set 1.4: A 319 CYS SG : rot 166:sc= 1.12 USER MOD Set 1.5: A 320 ASN : amide:sc= -1.29 K(o=-6,f=-4.2) USER MOD Set 1.6: A 322 CYS SG : rot 180:sc= 0.157 USER MOD Single : A 302 TYR OH : rot 165:sc= -0.981 USER MOD Single : A 304 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 306 THR OG1 : rot -1:sc= 0.823 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 -120:sc= -2.64! (180deg=-3.66!) USER MOD Single : A 317 SER OG : rot 21:sc= 0.0435 USER MOD Single : A 318 HIS : no HD1:sc= -6.32! C(o=-6.3!,f=-4.3!) USER MOD ----------------------------------------------------------------- ATOM 135 N LEU A 299 11.105 4.060 -0.412 1.00 0.00 N ATOM 136 CA LEU A 299 9.826 4.631 -0.823 1.00 0.00 C ATOM 137 C LEU A 299 9.472 4.229 -2.252 1.00 0.00 C ATOM 138 O LEU A 299 8.299 4.142 -2.613 1.00 0.00 O ATOM 139 CB LEU A 299 9.868 6.158 -0.704 1.00 0.00 C ATOM 140 CG LEU A 299 8.654 6.788 -0.019 1.00 0.00 C ATOM 141 CD1 LEU A 299 9.003 8.163 0.529 1.00 0.00 C ATOM 142 CD2 LEU A 299 7.484 6.879 -0.988 1.00 0.00 C ATOM 0 HA LEU A 299 9.055 4.238 -0.160 1.00 0.00 H new ATOM 0 HB2 LEU A 299 10.764 6.440 -0.152 1.00 0.00 H new ATOM 0 HB3 LEU A 299 9.963 6.583 -1.703 1.00 0.00 H new ATOM 0 HG LEU A 299 8.361 6.152 0.816 1.00 0.00 H new ATOM 0 HD11 LEU A 299 8.127 8.595 1.013 1.00 0.00 H new ATOM 0 HD12 LEU A 299 9.810 8.071 1.256 1.00 0.00 H new ATOM 0 HD13 LEU A 299 9.323 8.810 -0.288 1.00 0.00 H new ATOM 0 HD21 LEU A 299 6.629 7.329 -0.484 1.00 0.00 H new ATOM 0 HD22 LEU A 299 7.767 7.493 -1.843 1.00 0.00 H new ATOM 0 HD23 LEU A 299 7.218 5.879 -1.332 1.00 0.00 H new ATOM 154 N ALA A 300 10.498 3.992 -3.061 1.00 0.00 N ATOM 155 CA ALA A 300 10.306 3.609 -4.456 1.00 0.00 C ATOM 156 C ALA A 300 9.611 2.256 -4.583 1.00 0.00 C ATOM 157 O ALA A 300 9.002 1.958 -5.611 1.00 0.00 O ATOM 158 CB ALA A 300 11.644 3.583 -5.181 1.00 0.00 C ATOM 0 H ALA A 300 11.475 4.058 -2.774 1.00 0.00 H new ATOM 0 HA ALA A 300 9.659 4.355 -4.918 1.00 0.00 H new ATOM 0 HB1 ALA A 300 11.489 3.296 -6.221 1.00 0.00 H new ATOM 0 HB2 ALA A 300 12.098 4.573 -5.142 1.00 0.00 H new ATOM 0 HB3 ALA A 300 12.304 2.861 -4.700 1.00 0.00 H new ATOM 164 N ASP A 301 9.709 1.437 -3.542 1.00 0.00 N ATOM 165 CA ASP A 301 9.092 0.115 -3.552 1.00 0.00 C ATOM 166 C ASP A 301 7.629 0.172 -3.110 1.00 0.00 C ATOM 167 O ASP A 301 6.903 -0.815 -3.222 1.00 0.00 O ATOM 168 CB ASP A 301 9.872 -0.837 -2.644 1.00 0.00 C ATOM 169 CG ASP A 301 10.899 -1.651 -3.408 1.00 0.00 C ATOM 170 OD1 ASP A 301 11.897 -1.060 -3.872 1.00 0.00 O ATOM 171 OD2 ASP A 301 10.705 -2.877 -3.542 1.00 0.00 O ATOM 0 H ASP A 301 10.208 1.664 -2.682 1.00 0.00 H new ATOM 0 HA ASP A 301 9.119 -0.255 -4.577 1.00 0.00 H new ATOM 0 HB2 ASP A 301 10.374 -0.263 -1.865 1.00 0.00 H new ATOM 0 HB3 ASP A 301 9.176 -1.511 -2.145 1.00 0.00 H new ATOM 176 N TYR A 302 7.201 1.325 -2.600 1.00 0.00 N ATOM 177 CA TYR A 302 5.831 1.495 -2.135 1.00 0.00 C ATOM 178 C TYR A 302 4.816 1.050 -3.183 1.00 0.00 C ATOM 179 O TYR A 302 5.176 0.712 -4.310 1.00 0.00 O ATOM 180 CB TYR A 302 5.588 2.953 -1.761 1.00 0.00 C ATOM 181 CG TYR A 302 6.086 3.289 -0.379 1.00 0.00 C ATOM 182 CD1 TYR A 302 7.239 2.699 0.110 1.00 0.00 C ATOM 183 CD2 TYR A 302 5.406 4.182 0.436 1.00 0.00 C ATOM 184 CE1 TYR A 302 7.706 2.985 1.370 1.00 0.00 C ATOM 185 CE2 TYR A 302 5.867 4.479 1.703 1.00 0.00 C ATOM 186 CZ TYR A 302 7.021 3.877 2.168 1.00 0.00 C ATOM 187 OH TYR A 302 7.492 4.167 3.430 1.00 0.00 O ATOM 0 H TYR A 302 7.786 2.155 -2.499 1.00 0.00 H new ATOM 0 HA TYR A 302 5.698 0.863 -1.257 1.00 0.00 H new ATOM 0 HB2 TYR A 302 6.082 3.598 -2.488 1.00 0.00 H new ATOM 0 HB3 TYR A 302 4.521 3.166 -1.820 1.00 0.00 H new ATOM 0 HD1 TYR A 302 7.781 2.001 -0.510 1.00 0.00 H new ATOM 0 HD2 TYR A 302 4.503 4.652 0.074 1.00 0.00 H new ATOM 0 HE1 TYR A 302 8.606 2.513 1.734 1.00 0.00 H new ATOM 0 HE2 TYR A 302 5.329 5.177 2.327 1.00 0.00 H new ATOM 0 HH TYR A 302 7.049 4.974 3.767 1.00 0.00 H new ATOM 197 N TRP A 303 3.544 1.055 -2.797 1.00 0.00 N ATOM 198 CA TRP A 303 2.468 0.656 -3.695 1.00 0.00 C ATOM 199 C TRP A 303 1.287 1.616 -3.582 1.00 0.00 C ATOM 200 O TRP A 303 1.136 2.317 -2.578 1.00 0.00 O ATOM 201 CB TRP A 303 2.016 -0.771 -3.379 1.00 0.00 C ATOM 202 CG TRP A 303 1.679 -0.979 -1.935 1.00 0.00 C ATOM 203 CD1 TRP A 303 2.556 -1.194 -0.910 1.00 0.00 C ATOM 204 CD2 TRP A 303 0.371 -0.994 -1.354 1.00 0.00 C ATOM 205 NE1 TRP A 303 1.872 -1.340 0.273 1.00 0.00 N ATOM 206 CE2 TRP A 303 0.529 -1.221 0.027 1.00 0.00 C ATOM 207 CE3 TRP A 303 -0.920 -0.836 -1.867 1.00 0.00 C ATOM 208 CZ2 TRP A 303 -0.555 -1.295 0.898 1.00 0.00 C ATOM 209 CZ3 TRP A 303 -1.994 -0.909 -1.001 1.00 0.00 C ATOM 210 CH2 TRP A 303 -1.806 -1.136 0.367 1.00 0.00 C ATOM 0 H TRP A 303 3.234 1.332 -1.866 1.00 0.00 H new ATOM 0 HA TRP A 303 2.845 0.690 -4.717 1.00 0.00 H new ATOM 0 HB2 TRP A 303 1.144 -1.012 -3.987 1.00 0.00 H new ATOM 0 HB3 TRP A 303 2.805 -1.466 -3.665 1.00 0.00 H new ATOM 0 HD1 TRP A 303 3.630 -1.242 -1.014 1.00 0.00 H new ATOM 0 HE1 TRP A 303 2.295 -1.509 1.186 1.00 0.00 H new ATOM 0 HE3 TRP A 303 -1.075 -0.660 -2.921 1.00 0.00 H new ATOM 0 HZ2 TRP A 303 -0.413 -1.471 1.954 1.00 0.00 H new ATOM 0 HZ3 TRP A 303 -2.996 -0.789 -1.386 1.00 0.00 H new ATOM 0 HH2 TRP A 303 -2.667 -1.187 1.017 1.00 0.00 H new ATOM 221 N LYS A 304 0.455 1.646 -4.618 1.00 0.00 N ATOM 222 CA LYS A 304 -0.710 2.524 -4.640 1.00 0.00 C ATOM 223 C LYS A 304 -1.983 1.764 -4.279 1.00 0.00 C ATOM 224 O LYS A 304 -2.292 0.734 -4.878 1.00 0.00 O ATOM 225 CB LYS A 304 -0.863 3.166 -6.019 1.00 0.00 C ATOM 226 CG LYS A 304 -1.676 4.449 -6.006 1.00 0.00 C ATOM 227 CD LYS A 304 -0.797 5.664 -5.759 1.00 0.00 C ATOM 228 CE LYS A 304 0.007 6.031 -6.995 1.00 0.00 C ATOM 229 NZ LYS A 304 -0.632 7.132 -7.768 1.00 0.00 N ATOM 0 H LYS A 304 0.566 1.072 -5.454 1.00 0.00 H new ATOM 0 HA LYS A 304 -0.554 3.304 -3.894 1.00 0.00 H new ATOM 0 HB2 LYS A 304 0.127 3.377 -6.424 1.00 0.00 H new ATOM 0 HB3 LYS A 304 -1.337 2.452 -6.692 1.00 0.00 H new ATOM 0 HG2 LYS A 304 -2.195 4.562 -6.958 1.00 0.00 H new ATOM 0 HG3 LYS A 304 -2.441 4.388 -5.231 1.00 0.00 H new ATOM 0 HD2 LYS A 304 -1.418 6.510 -5.464 1.00 0.00 H new ATOM 0 HD3 LYS A 304 -0.119 5.461 -4.930 1.00 0.00 H new ATOM 0 HE2 LYS A 304 1.012 6.332 -6.698 1.00 0.00 H new ATOM 0 HE3 LYS A 304 0.112 5.154 -7.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 304 -0.052 7.352 -8.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 304 -1.581 6.836 -8.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 304 -0.710 7.978 -7.168 1.00 0.00 H new ATOM 243 N CYS A 305 -2.722 2.281 -3.300 1.00 0.00 N ATOM 244 CA CYS A 305 -3.966 1.649 -2.870 1.00 0.00 C ATOM 245 C CYS A 305 -4.962 1.583 -4.023 1.00 0.00 C ATOM 246 O CYS A 305 -5.244 2.590 -4.673 1.00 0.00 O ATOM 247 CB CYS A 305 -4.577 2.409 -1.691 1.00 0.00 C ATOM 248 SG CYS A 305 -5.899 1.510 -0.846 1.00 0.00 S ATOM 0 H CYS A 305 -2.482 3.132 -2.792 1.00 0.00 H new ATOM 0 HA CYS A 305 -3.736 0.633 -2.549 1.00 0.00 H new ATOM 0 HB2 CYS A 305 -3.790 2.639 -0.972 1.00 0.00 H new ATOM 0 HB3 CYS A 305 -4.969 3.361 -2.049 1.00 0.00 H new ATOM 0 HG CYS A 305 -6.414 2.264 0.079 1.00 0.00 H new ATOM 254 N THR A 306 -5.482 0.387 -4.277 1.00 0.00 N ATOM 255 CA THR A 306 -6.434 0.175 -5.364 1.00 0.00 C ATOM 256 C THR A 306 -7.807 0.784 -5.070 1.00 0.00 C ATOM 257 O THR A 306 -8.716 0.683 -5.894 1.00 0.00 O ATOM 258 CB THR A 306 -6.585 -1.321 -5.642 1.00 0.00 C ATOM 259 OG1 THR A 306 -7.631 -1.556 -6.567 1.00 0.00 O ATOM 260 CG2 THR A 306 -6.878 -2.131 -4.399 1.00 0.00 C ATOM 0 H THR A 306 -5.260 -0.454 -3.744 1.00 0.00 H new ATOM 0 HA THR A 306 -6.034 0.682 -6.242 1.00 0.00 H new ATOM 0 HB THR A 306 -5.624 -1.640 -6.046 1.00 0.00 H new ATOM 0 HG1 THR A 306 -8.045 -0.703 -6.817 1.00 0.00 H new ATOM 0 HG21 THR A 306 -6.974 -3.184 -4.665 1.00 0.00 H new ATOM 0 HG22 THR A 306 -6.063 -2.010 -3.685 1.00 0.00 H new ATOM 0 HG23 THR A 306 -7.809 -1.784 -3.950 1.00 0.00 H new ATOM 268 N SER A 307 -7.968 1.411 -3.906 1.00 0.00 N ATOM 269 CA SER A 307 -9.246 2.014 -3.551 1.00 0.00 C ATOM 270 C SER A 307 -9.113 3.521 -3.389 1.00 0.00 C ATOM 271 O SER A 307 -9.794 4.294 -4.064 1.00 0.00 O ATOM 272 CB SER A 307 -9.780 1.397 -2.257 1.00 0.00 C ATOM 273 OG SER A 307 -11.190 1.264 -2.301 1.00 0.00 O ATOM 0 H SER A 307 -7.237 1.513 -3.202 1.00 0.00 H new ATOM 0 HA SER A 307 -9.949 1.816 -4.360 1.00 0.00 H new ATOM 0 HB2 SER A 307 -9.324 0.419 -2.101 1.00 0.00 H new ATOM 0 HB3 SER A 307 -9.496 2.020 -1.409 1.00 0.00 H new ATOM 0 HG SER A 307 -11.507 0.866 -1.464 1.00 0.00 H new ATOM 279 N CYS A 308 -8.242 3.928 -2.480 1.00 0.00 N ATOM 280 CA CYS A 308 -8.023 5.341 -2.207 1.00 0.00 C ATOM 281 C CYS A 308 -6.819 5.896 -2.974 1.00 0.00 C ATOM 282 O CYS A 308 -6.648 7.111 -3.073 1.00 0.00 O ATOM 283 CB CYS A 308 -7.849 5.545 -0.701 1.00 0.00 C ATOM 284 SG CYS A 308 -6.205 5.138 -0.070 1.00 0.00 S ATOM 0 H CYS A 308 -7.672 3.297 -1.916 1.00 0.00 H new ATOM 0 HA CYS A 308 -8.896 5.894 -2.552 1.00 0.00 H new ATOM 0 HB2 CYS A 308 -8.068 6.585 -0.461 1.00 0.00 H new ATOM 0 HB3 CYS A 308 -8.586 4.935 -0.178 1.00 0.00 H new ATOM 0 HG CYS A 308 -6.100 5.544 1.160 1.00 0.00 H new ATOM 290 N ASN A 309 -5.988 5.008 -3.518 1.00 0.00 N ATOM 291 CA ASN A 309 -4.812 5.429 -4.274 1.00 0.00 C ATOM 292 C ASN A 309 -3.829 6.208 -3.397 1.00 0.00 C ATOM 293 O ASN A 309 -3.570 7.388 -3.634 1.00 0.00 O ATOM 294 CB ASN A 309 -5.234 6.280 -5.474 1.00 0.00 C ATOM 295 CG ASN A 309 -5.325 5.471 -6.752 1.00 0.00 C ATOM 296 OD1 ASN A 309 -6.022 4.458 -6.812 1.00 0.00 O ATOM 297 ND2 ASN A 309 -4.618 5.915 -7.785 1.00 0.00 N ATOM 0 H ASN A 309 -6.107 3.997 -3.449 1.00 0.00 H new ATOM 0 HA ASN A 309 -4.305 4.532 -4.628 1.00 0.00 H new ATOM 0 HB2 ASN A 309 -6.201 6.739 -5.268 1.00 0.00 H new ATOM 0 HB3 ASN A 309 -4.519 7.091 -5.611 1.00 0.00 H new ATOM 0 HD21 ASN A 309 -4.640 5.412 -8.672 1.00 0.00 H new ATOM 0 HD22 ASN A 309 -4.054 6.759 -7.691 1.00 0.00 H new ATOM 304 N GLU A 310 -3.277 5.535 -2.391 1.00 0.00 N ATOM 305 CA GLU A 310 -2.313 6.157 -1.488 1.00 0.00 C ATOM 306 C GLU A 310 -0.974 5.431 -1.558 1.00 0.00 C ATOM 307 O GLU A 310 -0.887 4.323 -2.084 1.00 0.00 O ATOM 308 CB GLU A 310 -2.838 6.140 -0.054 1.00 0.00 C ATOM 309 CG GLU A 310 -2.168 7.158 0.856 1.00 0.00 C ATOM 310 CD GLU A 310 -3.166 7.968 1.660 1.00 0.00 C ATOM 311 OE1 GLU A 310 -3.898 8.779 1.054 1.00 0.00 O ATOM 312 OE2 GLU A 310 -3.215 7.794 2.896 1.00 0.00 O ATOM 0 H GLU A 310 -3.481 4.558 -2.180 1.00 0.00 H new ATOM 0 HA GLU A 310 -2.170 7.192 -1.799 1.00 0.00 H new ATOM 0 HB2 GLU A 310 -3.911 6.329 -0.067 1.00 0.00 H new ATOM 0 HB3 GLU A 310 -2.695 5.143 0.364 1.00 0.00 H new ATOM 0 HG2 GLU A 310 -1.492 6.641 1.537 1.00 0.00 H new ATOM 0 HG3 GLU A 310 -1.559 7.833 0.254 1.00 0.00 H new ATOM 319 N MET A 311 0.066 6.062 -1.027 1.00 0.00 N ATOM 320 CA MET A 311 1.403 5.474 -1.036 1.00 0.00 C ATOM 321 C MET A 311 1.703 4.760 0.277 1.00 0.00 C ATOM 322 O MET A 311 2.022 5.396 1.281 1.00 0.00 O ATOM 323 CB MET A 311 2.456 6.554 -1.290 1.00 0.00 C ATOM 324 CG MET A 311 2.507 7.027 -2.733 1.00 0.00 C ATOM 325 SD MET A 311 4.191 7.212 -3.349 1.00 0.00 S ATOM 326 CE MET A 311 4.703 5.500 -3.449 1.00 0.00 C ATOM 0 H MET A 311 0.011 6.980 -0.585 1.00 0.00 H new ATOM 0 HA MET A 311 1.438 4.740 -1.841 1.00 0.00 H new ATOM 0 HB2 MET A 311 2.252 7.408 -0.644 1.00 0.00 H new ATOM 0 HB3 MET A 311 3.436 6.168 -1.008 1.00 0.00 H new ATOM 0 HG2 MET A 311 1.971 6.317 -3.362 1.00 0.00 H new ATOM 0 HG3 MET A 311 1.988 7.982 -2.816 1.00 0.00 H new ATOM 0 HE1 MET A 311 5.569 5.341 -2.806 1.00 0.00 H new ATOM 0 HE2 MET A 311 3.886 4.856 -3.123 1.00 0.00 H new ATOM 0 HE3 MET A 311 4.966 5.259 -4.479 1.00 0.00 H new ATOM 336 N ASN A 312 1.603 3.434 0.263 1.00 0.00 N ATOM 337 CA ASN A 312 1.871 2.639 1.456 1.00 0.00 C ATOM 338 C ASN A 312 3.129 1.789 1.279 1.00 0.00 C ATOM 339 O ASN A 312 3.354 1.219 0.211 1.00 0.00 O ATOM 340 CB ASN A 312 0.680 1.735 1.771 1.00 0.00 C ATOM 341 CG ASN A 312 -0.283 2.379 2.746 1.00 0.00 C ATOM 342 OD1 ASN A 312 -0.167 2.203 3.959 1.00 0.00 O ATOM 343 ND2 ASN A 312 -1.241 3.127 2.219 1.00 0.00 N ATOM 0 H ASN A 312 1.339 2.889 -0.558 1.00 0.00 H new ATOM 0 HA ASN A 312 2.031 3.327 2.286 1.00 0.00 H new ATOM 0 HB2 ASN A 312 0.153 1.495 0.847 1.00 0.00 H new ATOM 0 HB3 ASN A 312 1.040 0.794 2.186 1.00 0.00 H new ATOM 0 HD21 ASN A 312 -1.922 3.586 2.825 1.00 0.00 H new ATOM 0 HD22 ASN A 312 -1.298 3.244 1.207 1.00 0.00 H new ATOM 350 N PRO A 313 3.965 1.686 2.328 1.00 0.00 N ATOM 351 CA PRO A 313 5.195 0.894 2.273 1.00 0.00 C ATOM 352 C PRO A 313 4.916 -0.575 1.974 1.00 0.00 C ATOM 353 O PRO A 313 3.842 -1.087 2.291 1.00 0.00 O ATOM 354 CB PRO A 313 5.804 1.042 3.673 1.00 0.00 C ATOM 355 CG PRO A 313 5.123 2.217 4.290 1.00 0.00 C ATOM 356 CD PRO A 313 3.773 2.327 3.640 1.00 0.00 C ATOM 0 HA PRO A 313 5.856 1.238 1.477 1.00 0.00 H new ATOM 0 HB2 PRO A 313 5.644 0.142 4.266 1.00 0.00 H new ATOM 0 HB3 PRO A 313 6.881 1.200 3.616 1.00 0.00 H new ATOM 0 HG2 PRO A 313 5.024 2.084 5.367 1.00 0.00 H new ATOM 0 HG3 PRO A 313 5.703 3.126 4.133 1.00 0.00 H new ATOM 0 HD2 PRO A 313 3.005 1.821 4.224 1.00 0.00 H new ATOM 0 HD3 PRO A 313 3.462 3.366 3.536 1.00 0.00 H new ATOM 364 N PRO A 314 5.882 -1.278 1.359 1.00 0.00 N ATOM 365 CA PRO A 314 5.732 -2.698 1.023 1.00 0.00 C ATOM 366 C PRO A 314 5.222 -3.520 2.202 1.00 0.00 C ATOM 367 O PRO A 314 4.574 -4.551 2.020 1.00 0.00 O ATOM 368 CB PRO A 314 7.152 -3.121 0.647 1.00 0.00 C ATOM 369 CG PRO A 314 7.800 -1.874 0.153 1.00 0.00 C ATOM 370 CD PRO A 314 7.196 -0.747 0.949 1.00 0.00 C ATOM 0 HA PRO A 314 5.001 -2.858 0.230 1.00 0.00 H new ATOM 0 HB2 PRO A 314 7.684 -3.530 1.506 1.00 0.00 H new ATOM 0 HB3 PRO A 314 7.144 -3.894 -0.121 1.00 0.00 H new ATOM 0 HG2 PRO A 314 8.880 -1.914 0.292 1.00 0.00 H new ATOM 0 HG3 PRO A 314 7.621 -1.738 -0.914 1.00 0.00 H new ATOM 0 HD2 PRO A 314 7.811 -0.490 1.811 1.00 0.00 H new ATOM 0 HD3 PRO A 314 7.094 0.158 0.350 1.00 0.00 H new ATOM 378 N LEU A 315 5.514 -3.053 3.411 1.00 0.00 N ATOM 379 CA LEU A 315 5.083 -3.738 4.624 1.00 0.00 C ATOM 380 C LEU A 315 4.522 -2.736 5.635 1.00 0.00 C ATOM 381 O LEU A 315 5.205 -1.782 6.009 1.00 0.00 O ATOM 382 CB LEU A 315 6.252 -4.506 5.244 1.00 0.00 C ATOM 383 CG LEU A 315 5.935 -5.209 6.568 1.00 0.00 C ATOM 384 CD1 LEU A 315 5.867 -6.716 6.372 1.00 0.00 C ATOM 385 CD2 LEU A 315 6.973 -4.854 7.623 1.00 0.00 C ATOM 0 H LEU A 315 6.049 -2.201 3.577 1.00 0.00 H new ATOM 0 HA LEU A 315 4.297 -4.445 4.358 1.00 0.00 H new ATOM 0 HB2 LEU A 315 6.598 -5.251 4.528 1.00 0.00 H new ATOM 0 HB3 LEU A 315 7.077 -3.813 5.406 1.00 0.00 H new ATOM 0 HG LEU A 315 4.961 -4.864 6.914 1.00 0.00 H new ATOM 0 HD11 LEU A 315 5.641 -7.197 7.324 1.00 0.00 H new ATOM 0 HD12 LEU A 315 5.086 -6.954 5.650 1.00 0.00 H new ATOM 0 HD13 LEU A 315 6.826 -7.078 6.001 1.00 0.00 H new ATOM 0 HD21 LEU A 315 6.732 -5.362 8.556 1.00 0.00 H new ATOM 0 HD22 LEU A 315 7.960 -5.169 7.283 1.00 0.00 H new ATOM 0 HD23 LEU A 315 6.972 -3.776 7.786 1.00 0.00 H new ATOM 397 N PRO A 316 3.270 -2.928 6.096 1.00 0.00 N ATOM 398 CA PRO A 316 2.414 -4.044 5.685 1.00 0.00 C ATOM 399 C PRO A 316 1.769 -3.803 4.327 1.00 0.00 C ATOM 400 O PRO A 316 1.698 -2.668 3.856 1.00 0.00 O ATOM 401 CB PRO A 316 1.354 -4.089 6.781 1.00 0.00 C ATOM 402 CG PRO A 316 1.231 -2.677 7.239 1.00 0.00 C ATOM 403 CD PRO A 316 2.592 -2.051 7.069 1.00 0.00 C ATOM 0 HA PRO A 316 2.972 -4.974 5.573 1.00 0.00 H new ATOM 0 HB2 PRO A 316 0.405 -4.467 6.400 1.00 0.00 H new ATOM 0 HB3 PRO A 316 1.654 -4.746 7.597 1.00 0.00 H new ATOM 0 HG2 PRO A 316 0.483 -2.143 6.653 1.00 0.00 H new ATOM 0 HG3 PRO A 316 0.911 -2.633 8.280 1.00 0.00 H new ATOM 0 HD2 PRO A 316 2.517 -1.028 6.700 1.00 0.00 H new ATOM 0 HD3 PRO A 316 3.133 -2.010 8.014 1.00 0.00 H new ATOM 411 N SER A 317 1.299 -4.875 3.699 1.00 0.00 N ATOM 412 CA SER A 317 0.660 -4.773 2.394 1.00 0.00 C ATOM 413 C SER A 317 -0.801 -4.345 2.523 1.00 0.00 C ATOM 414 O SER A 317 -1.690 -4.956 1.927 1.00 0.00 O ATOM 415 CB SER A 317 0.750 -6.111 1.656 1.00 0.00 C ATOM 416 OG SER A 317 2.006 -6.258 1.017 1.00 0.00 O ATOM 0 H SER A 317 1.349 -5.823 4.072 1.00 0.00 H new ATOM 0 HA SER A 317 1.187 -4.010 1.821 1.00 0.00 H new ATOM 0 HB2 SER A 317 0.599 -6.929 2.360 1.00 0.00 H new ATOM 0 HB3 SER A 317 -0.048 -6.176 0.916 1.00 0.00 H new ATOM 0 HG SER A 317 2.658 -5.658 1.435 1.00 0.00 H new ATOM 422 N HIS A 318 -1.047 -3.290 3.296 1.00 0.00 N ATOM 423 CA HIS A 318 -2.403 -2.785 3.490 1.00 0.00 C ATOM 424 C HIS A 318 -2.385 -1.288 3.789 1.00 0.00 C ATOM 425 O HIS A 318 -1.558 -0.810 4.565 1.00 0.00 O ATOM 426 CB HIS A 318 -3.104 -3.546 4.619 1.00 0.00 C ATOM 427 CG HIS A 318 -2.565 -3.244 5.983 1.00 0.00 C ATOM 428 ND1 HIS A 318 -1.867 -4.162 6.738 1.00 0.00 N ATOM 429 CD2 HIS A 318 -2.630 -2.117 6.731 1.00 0.00 C ATOM 430 CE1 HIS A 318 -1.527 -3.615 7.891 1.00 0.00 C ATOM 431 NE2 HIS A 318 -1.977 -2.374 7.911 1.00 0.00 N ATOM 0 H HIS A 318 -0.327 -2.770 3.797 1.00 0.00 H new ATOM 0 HA HIS A 318 -2.960 -2.944 2.567 1.00 0.00 H new ATOM 0 HB2 HIS A 318 -4.167 -3.307 4.599 1.00 0.00 H new ATOM 0 HB3 HIS A 318 -3.014 -4.616 4.433 1.00 0.00 H new ATOM 0 HD2 HIS A 318 -3.107 -1.189 6.451 1.00 0.00 H new ATOM 0 HE1 HIS A 318 -0.975 -4.100 8.682 1.00 0.00 H new ATOM 0 HE2 HIS A 318 -1.859 -1.713 8.679 1.00 0.00 H new ATOM 440 N CYS A 319 -3.298 -0.552 3.163 1.00 0.00 N ATOM 441 CA CYS A 319 -3.380 0.892 3.356 1.00 0.00 C ATOM 442 C CYS A 319 -3.627 1.238 4.820 1.00 0.00 C ATOM 443 O CYS A 319 -4.635 0.844 5.400 1.00 0.00 O ATOM 444 CB CYS A 319 -4.488 1.487 2.488 1.00 0.00 C ATOM 445 SG CYS A 319 -4.425 3.290 2.357 1.00 0.00 S ATOM 0 H CYS A 319 -3.991 -0.931 2.518 1.00 0.00 H new ATOM 0 HA CYS A 319 -2.424 1.322 3.057 1.00 0.00 H new ATOM 0 HB2 CYS A 319 -4.424 1.057 1.488 1.00 0.00 H new ATOM 0 HB3 CYS A 319 -5.455 1.196 2.899 1.00 0.00 H new ATOM 0 HG CYS A 319 -5.195 3.682 1.385 1.00 0.00 H new ATOM 450 N ASN A 320 -2.699 1.985 5.410 1.00 0.00 N ATOM 451 CA ASN A 320 -2.817 2.388 6.805 1.00 0.00 C ATOM 452 C ASN A 320 -3.882 3.471 6.987 1.00 0.00 C ATOM 453 O ASN A 320 -4.198 3.855 8.113 1.00 0.00 O ATOM 454 CB ASN A 320 -1.469 2.893 7.326 1.00 0.00 C ATOM 455 CG ASN A 320 -0.363 1.871 7.150 1.00 0.00 C ATOM 456 OD1 ASN A 320 -0.442 0.758 7.669 1.00 0.00 O ATOM 457 ND2 ASN A 320 0.677 2.246 6.414 1.00 0.00 N ATOM 0 H ASN A 320 -1.858 2.323 4.943 1.00 0.00 H new ATOM 0 HA ASN A 320 -3.122 1.512 7.378 1.00 0.00 H new ATOM 0 HB2 ASN A 320 -1.200 3.810 6.801 1.00 0.00 H new ATOM 0 HB3 ASN A 320 -1.562 3.146 8.382 1.00 0.00 H new ATOM 0 HD21 ASN A 320 1.452 1.601 6.260 1.00 0.00 H new ATOM 0 HD22 ASN A 320 0.701 3.179 6.002 1.00 0.00 H new ATOM 464 N ARG A 321 -4.430 3.965 5.879 1.00 0.00 N ATOM 465 CA ARG A 321 -5.451 5.004 5.932 1.00 0.00 C ATOM 466 C ARG A 321 -6.853 4.413 5.803 1.00 0.00 C ATOM 467 O ARG A 321 -7.647 4.468 6.742 1.00 0.00 O ATOM 468 CB ARG A 321 -5.216 6.032 4.823 1.00 0.00 C ATOM 469 CG ARG A 321 -5.491 7.464 5.254 1.00 0.00 C ATOM 470 CD ARG A 321 -6.747 8.015 4.597 1.00 0.00 C ATOM 471 NE ARG A 321 -7.022 9.391 5.010 1.00 0.00 N ATOM 472 CZ ARG A 321 -7.583 9.717 6.172 1.00 0.00 C ATOM 473 NH1 ARG A 321 -7.930 8.774 7.038 1.00 0.00 N ATOM 474 NH2 ARG A 321 -7.798 10.992 6.469 1.00 0.00 N ATOM 0 H ARG A 321 -4.184 3.662 4.937 1.00 0.00 H new ATOM 0 HA ARG A 321 -5.377 5.495 6.902 1.00 0.00 H new ATOM 0 HB2 ARG A 321 -4.184 5.956 4.481 1.00 0.00 H new ATOM 0 HB3 ARG A 321 -5.852 5.789 3.972 1.00 0.00 H new ATOM 0 HG2 ARG A 321 -5.599 7.504 6.338 1.00 0.00 H new ATOM 0 HG3 ARG A 321 -4.639 8.092 4.995 1.00 0.00 H new ATOM 0 HD2 ARG A 321 -6.636 7.977 3.513 1.00 0.00 H new ATOM 0 HD3 ARG A 321 -7.597 7.383 4.853 1.00 0.00 H new ATOM 0 HE ARG A 321 -6.769 10.144 4.370 1.00 0.00 H new ATOM 0 HH11 ARG A 321 -7.767 7.792 6.815 1.00 0.00 H new ATOM 0 HH12 ARG A 321 -8.360 9.031 7.927 1.00 0.00 H new ATOM 0 HH21 ARG A 321 -7.533 11.721 5.807 1.00 0.00 H new ATOM 0 HH22 ARG A 321 -8.228 11.243 7.359 1.00 0.00 H new ATOM 488 N CYS A 322 -7.154 3.857 4.633 1.00 0.00 N ATOM 489 CA CYS A 322 -8.466 3.268 4.384 1.00 0.00 C ATOM 490 C CYS A 322 -8.506 1.784 4.757 1.00 0.00 C ATOM 491 O CYS A 322 -9.574 1.172 4.767 1.00 0.00 O ATOM 492 CB CYS A 322 -8.864 3.461 2.912 1.00 0.00 C ATOM 493 SG CYS A 322 -8.189 2.226 1.772 1.00 0.00 S ATOM 0 H CYS A 322 -6.509 3.802 3.844 1.00 0.00 H new ATOM 0 HA CYS A 322 -9.185 3.784 5.020 1.00 0.00 H new ATOM 0 HB2 CYS A 322 -9.951 3.445 2.840 1.00 0.00 H new ATOM 0 HB3 CYS A 322 -8.537 4.449 2.589 1.00 0.00 H new ATOM 0 HG CYS A 322 -8.590 2.486 0.563 1.00 0.00 H new ATOM 498 N TRP A 323 -7.344 1.204 5.056 1.00 0.00 N ATOM 499 CA TRP A 323 -7.272 -0.209 5.420 1.00 0.00 C ATOM 500 C TRP A 323 -7.631 -1.089 4.228 1.00 0.00 C ATOM 501 O TRP A 323 -8.686 -1.726 4.204 1.00 0.00 O ATOM 502 CB TRP A 323 -8.204 -0.505 6.601 1.00 0.00 C ATOM 503 CG TRP A 323 -7.547 -1.295 7.691 1.00 0.00 C ATOM 504 CD1 TRP A 323 -7.106 -0.822 8.893 1.00 0.00 C ATOM 505 CD2 TRP A 323 -7.254 -2.696 7.678 1.00 0.00 C ATOM 506 NE1 TRP A 323 -6.558 -1.844 9.629 1.00 0.00 N ATOM 507 CE2 TRP A 323 -6.637 -3.005 8.905 1.00 0.00 C ATOM 508 CE3 TRP A 323 -7.455 -3.720 6.748 1.00 0.00 C ATOM 509 CZ2 TRP A 323 -6.220 -4.294 9.225 1.00 0.00 C ATOM 510 CZ3 TRP A 323 -7.040 -5.000 7.068 1.00 0.00 C ATOM 511 CH2 TRP A 323 -6.429 -5.277 8.296 1.00 0.00 C ATOM 0 H TRP A 323 -6.446 1.687 5.053 1.00 0.00 H new ATOM 0 HA TRP A 323 -6.248 -0.435 5.719 1.00 0.00 H new ATOM 0 HB2 TRP A 323 -8.568 0.436 7.013 1.00 0.00 H new ATOM 0 HB3 TRP A 323 -9.075 -1.052 6.239 1.00 0.00 H new ATOM 0 HD1 TRP A 323 -7.177 0.206 9.218 1.00 0.00 H new ATOM 0 HE1 TRP A 323 -6.157 -1.754 10.563 1.00 0.00 H new ATOM 0 HE3 TRP A 323 -7.925 -3.516 5.798 1.00 0.00 H new ATOM 0 HZ2 TRP A 323 -5.749 -4.511 10.172 1.00 0.00 H new ATOM 0 HZ3 TRP A 323 -7.190 -5.800 6.358 1.00 0.00 H new ATOM 0 HH2 TRP A 323 -6.116 -6.287 8.515 1.00 0.00 H new ATOM 522 N ALA A 324 -6.747 -1.120 3.234 1.00 0.00 N ATOM 523 CA ALA A 324 -6.973 -1.920 2.036 1.00 0.00 C ATOM 524 C ALA A 324 -5.725 -2.706 1.654 1.00 0.00 C ATOM 525 O ALA A 324 -4.668 -2.128 1.403 1.00 0.00 O ATOM 526 CB ALA A 324 -7.410 -1.030 0.882 1.00 0.00 C ATOM 0 H ALA A 324 -5.869 -0.601 3.235 1.00 0.00 H new ATOM 0 HA ALA A 324 -7.767 -2.634 2.253 1.00 0.00 H new ATOM 0 HB1 ALA A 324 -7.575 -1.640 -0.006 1.00 0.00 H new ATOM 0 HB2 ALA A 324 -8.335 -0.518 1.147 1.00 0.00 H new ATOM 0 HB3 ALA A 324 -6.633 -0.293 0.676 1.00 0.00 H new ATOM 532 N LEU A 325 -5.855 -4.027 1.609 1.00 0.00 N ATOM 533 CA LEU A 325 -4.736 -4.892 1.254 1.00 0.00 C ATOM 534 C LEU A 325 -4.481 -4.854 -0.249 1.00 0.00 C ATOM 535 O LEU A 325 -5.396 -4.613 -1.037 1.00 0.00 O ATOM 536 CB LEU A 325 -5.011 -6.329 1.703 1.00 0.00 C ATOM 537 CG LEU A 325 -4.555 -6.661 3.125 1.00 0.00 C ATOM 538 CD1 LEU A 325 -5.474 -6.009 4.146 1.00 0.00 C ATOM 539 CD2 LEU A 325 -4.511 -8.168 3.331 1.00 0.00 C ATOM 0 H LEU A 325 -6.723 -4.522 1.814 1.00 0.00 H new ATOM 0 HA LEU A 325 -3.846 -4.526 1.766 1.00 0.00 H new ATOM 0 HB2 LEU A 325 -6.082 -6.519 1.627 1.00 0.00 H new ATOM 0 HB3 LEU A 325 -4.517 -7.011 1.011 1.00 0.00 H new ATOM 0 HG LEU A 325 -3.550 -6.264 3.266 1.00 0.00 H new ATOM 0 HD11 LEU A 325 -5.134 -6.256 5.152 1.00 0.00 H new ATOM 0 HD12 LEU A 325 -5.457 -4.927 4.013 1.00 0.00 H new ATOM 0 HD13 LEU A 325 -6.491 -6.375 4.006 1.00 0.00 H new ATOM 0 HD21 LEU A 325 -4.185 -8.387 4.348 1.00 0.00 H new ATOM 0 HD22 LEU A 325 -5.505 -8.586 3.171 1.00 0.00 H new ATOM 0 HD23 LEU A 325 -3.812 -8.612 2.622 1.00 0.00 H new