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 304 LYS NZ :NH3+ 152:sc= -0.0112 (180deg=0) USER MOD Set 1.2: A 309 ASN : amide:sc= -0.0133 X(o=-0.025,f=-0.18) USER MOD Set 2.1: A 305 CYS SG : rot -90:sc= -0.0233 USER MOD Set 2.2: A 307 SER OG : rot 124:sc= 0.954 USER MOD Set 2.3: A 308 CYS SG : rot -70:sc=-0.00779 USER MOD Set 2.4: A 312 ASN : amide:sc= -1.69! C(o=-0.69!,f=-1.9!) USER MOD Set 2.5: A 319 CYS SG : rot 161:sc= 0.709 USER MOD Set 2.6: A 320 ASN : amide:sc= -0.0426 X(o=-0.69,f=-1.1) USER MOD Set 2.7: A 322 CYS SG : rot -101:sc= -0.59 USER MOD Single : A 302 TYR OH : rot 165:sc= -0.856 USER MOD Single : A 306 THR OG1 : rot 180:sc= 0.0415 USER MOD Single : A 311 MET CE :methyl 156:sc= -2.16! (180deg=-2.88!) USER MOD Single : A 317 SER OG : rot -45:sc= 0.413 USER MOD Single : A 318 HIS : no HD1:sc= -4.2! C(o=-4.2!,f=-3!) USER MOD ----------------------------------------------------------------- ATOM 135 N LEU A 299 11.232 3.896 -0.623 1.00 0.00 N ATOM 136 CA LEU A 299 9.938 4.479 -0.959 1.00 0.00 C ATOM 137 C LEU A 299 9.480 4.036 -2.345 1.00 0.00 C ATOM 138 O LEU A 299 8.282 3.958 -2.620 1.00 0.00 O ATOM 139 CB LEU A 299 10.012 6.008 -0.895 1.00 0.00 C ATOM 140 CG LEU A 299 8.914 6.674 -0.065 1.00 0.00 C ATOM 141 CD1 LEU A 299 9.366 6.846 1.377 1.00 0.00 C ATOM 142 CD2 LEU A 299 8.530 8.018 -0.669 1.00 0.00 C ATOM 0 HA LEU A 299 9.209 4.126 -0.229 1.00 0.00 H new ATOM 0 HB2 LEU A 299 10.981 6.293 -0.484 1.00 0.00 H new ATOM 0 HB3 LEU A 299 9.968 6.402 -1.910 1.00 0.00 H new ATOM 0 HG LEU A 299 8.035 6.029 -0.075 1.00 0.00 H new ATOM 0 HD11 LEU A 299 8.572 7.322 1.953 1.00 0.00 H new ATOM 0 HD12 LEU A 299 9.591 5.870 1.807 1.00 0.00 H new ATOM 0 HD13 LEU A 299 10.259 7.470 1.406 1.00 0.00 H new ATOM 0 HD21 LEU A 299 7.747 8.478 -0.066 1.00 0.00 H new ATOM 0 HD22 LEU A 299 9.403 8.670 -0.690 1.00 0.00 H new ATOM 0 HD23 LEU A 299 8.164 7.869 -1.685 1.00 0.00 H new ATOM 154 N ALA A 300 10.440 3.752 -3.215 1.00 0.00 N ATOM 155 CA ALA A 300 10.141 3.324 -4.577 1.00 0.00 C ATOM 156 C ALA A 300 9.406 1.987 -4.595 1.00 0.00 C ATOM 157 O ALA A 300 8.623 1.711 -5.504 1.00 0.00 O ATOM 158 CB ALA A 300 11.421 3.232 -5.392 1.00 0.00 C ATOM 0 H ALA A 300 11.436 3.810 -3.002 1.00 0.00 H new ATOM 0 HA ALA A 300 9.485 4.071 -5.025 1.00 0.00 H new ATOM 0 HB1 ALA A 300 11.184 2.912 -6.407 1.00 0.00 H new ATOM 0 HB2 ALA A 300 11.903 4.209 -5.423 1.00 0.00 H new ATOM 0 HB3 ALA A 300 12.095 2.509 -4.931 1.00 0.00 H new ATOM 164 N ASP A 301 9.665 1.159 -3.589 1.00 0.00 N ATOM 165 CA ASP A 301 9.030 -0.152 -3.495 1.00 0.00 C ATOM 166 C ASP A 301 7.570 -0.039 -3.059 1.00 0.00 C ATOM 167 O ASP A 301 6.828 -1.020 -3.100 1.00 0.00 O ATOM 168 CB ASP A 301 9.798 -1.039 -2.513 1.00 0.00 C ATOM 169 CG ASP A 301 10.971 -1.743 -3.166 1.00 0.00 C ATOM 170 OD1 ASP A 301 10.819 -2.210 -4.314 1.00 0.00 O ATOM 171 OD2 ASP A 301 12.042 -1.828 -2.529 1.00 0.00 O ATOM 0 H ASP A 301 10.309 1.371 -2.827 1.00 0.00 H new ATOM 0 HA ASP A 301 9.051 -0.603 -4.487 1.00 0.00 H new ATOM 0 HB2 ASP A 301 10.159 -0.431 -1.684 1.00 0.00 H new ATOM 0 HB3 ASP A 301 9.120 -1.782 -2.092 1.00 0.00 H new ATOM 176 N TYR A 302 7.161 1.153 -2.632 1.00 0.00 N ATOM 177 CA TYR A 302 5.794 1.376 -2.182 1.00 0.00 C ATOM 178 C TYR A 302 4.779 0.962 -3.243 1.00 0.00 C ATOM 179 O TYR A 302 5.137 0.710 -4.394 1.00 0.00 O ATOM 180 CB TYR A 302 5.598 2.844 -1.819 1.00 0.00 C ATOM 181 CG TYR A 302 6.111 3.168 -0.442 1.00 0.00 C ATOM 182 CD1 TYR A 302 7.292 2.606 0.013 1.00 0.00 C ATOM 183 CD2 TYR A 302 5.416 4.017 0.407 1.00 0.00 C ATOM 184 CE1 TYR A 302 7.773 2.878 1.269 1.00 0.00 C ATOM 185 CE2 TYR A 302 5.891 4.298 1.672 1.00 0.00 C ATOM 186 CZ TYR A 302 7.071 3.726 2.100 1.00 0.00 C ATOM 187 OH TYR A 302 7.551 4.001 3.360 1.00 0.00 O ATOM 0 H TYR A 302 7.759 1.978 -2.589 1.00 0.00 H new ATOM 0 HA TYR A 302 5.627 0.757 -1.300 1.00 0.00 H new ATOM 0 HB2 TYR A 302 6.111 3.468 -2.551 1.00 0.00 H new ATOM 0 HB3 TYR A 302 4.538 3.091 -1.876 1.00 0.00 H new ATOM 0 HD1 TYR A 302 7.845 1.941 -0.633 1.00 0.00 H new ATOM 0 HD2 TYR A 302 4.491 4.464 0.074 1.00 0.00 H new ATOM 0 HE1 TYR A 302 8.697 2.430 1.605 1.00 0.00 H new ATOM 0 HE2 TYR A 302 5.342 4.962 2.323 1.00 0.00 H new ATOM 0 HH TYR A 302 7.086 4.783 3.724 1.00 0.00 H new ATOM 197 N TRP A 303 3.512 0.900 -2.848 1.00 0.00 N ATOM 198 CA TRP A 303 2.442 0.524 -3.765 1.00 0.00 C ATOM 199 C TRP A 303 1.278 1.505 -3.667 1.00 0.00 C ATOM 200 O TRP A 303 1.146 2.229 -2.679 1.00 0.00 O ATOM 201 CB TRP A 303 1.957 -0.895 -3.464 1.00 0.00 C ATOM 202 CG TRP A 303 1.611 -1.111 -2.023 1.00 0.00 C ATOM 203 CD1 TRP A 303 2.482 -1.342 -0.996 1.00 0.00 C ATOM 204 CD2 TRP A 303 0.301 -1.114 -1.446 1.00 0.00 C ATOM 205 NE1 TRP A 303 1.793 -1.487 0.182 1.00 0.00 N ATOM 206 CE2 TRP A 303 0.452 -1.352 -0.067 1.00 0.00 C ATOM 207 CE3 TRP A 303 -0.986 -0.939 -1.961 1.00 0.00 C ATOM 208 CZ2 TRP A 303 -0.634 -1.418 0.800 1.00 0.00 C ATOM 209 CZ3 TRP A 303 -2.064 -1.005 -1.098 1.00 0.00 C ATOM 210 CH2 TRP A 303 -1.882 -1.242 0.270 1.00 0.00 C ATOM 0 H TRP A 303 3.201 1.105 -1.899 1.00 0.00 H new ATOM 0 HA TRP A 303 2.837 0.555 -4.780 1.00 0.00 H new ATOM 0 HB2 TRP A 303 1.081 -1.110 -4.077 1.00 0.00 H new ATOM 0 HB3 TRP A 303 2.731 -1.605 -3.755 1.00 0.00 H new ATOM 0 HD1 TRP A 303 3.556 -1.402 -1.097 1.00 0.00 H new ATOM 0 HE1 TRP A 303 2.211 -1.666 1.095 1.00 0.00 H new ATOM 0 HE3 TRP A 303 -1.136 -0.755 -3.015 1.00 0.00 H new ATOM 0 HZ2 TRP A 303 -0.496 -1.602 1.855 1.00 0.00 H new ATOM 0 HZ3 TRP A 303 -3.063 -0.872 -1.485 1.00 0.00 H new ATOM 0 HH2 TRP A 303 -2.744 -1.287 0.919 1.00 0.00 H new ATOM 221 N LYS A 304 0.441 1.530 -4.698 1.00 0.00 N ATOM 222 CA LYS A 304 -0.708 2.428 -4.726 1.00 0.00 C ATOM 223 C LYS A 304 -1.993 1.688 -4.367 1.00 0.00 C ATOM 224 O LYS A 304 -2.326 0.673 -4.978 1.00 0.00 O ATOM 225 CB LYS A 304 -0.845 3.070 -6.108 1.00 0.00 C ATOM 226 CG LYS A 304 -1.504 4.439 -6.081 1.00 0.00 C ATOM 227 CD LYS A 304 -0.571 5.494 -5.509 1.00 0.00 C ATOM 228 CE LYS A 304 0.149 6.259 -6.608 1.00 0.00 C ATOM 229 NZ LYS A 304 -0.463 7.595 -6.849 1.00 0.00 N ATOM 0 H LYS A 304 0.536 0.940 -5.524 1.00 0.00 H new ATOM 0 HA LYS A 304 -0.543 3.208 -3.983 1.00 0.00 H new ATOM 0 HB2 LYS A 304 0.144 3.161 -6.557 1.00 0.00 H new ATOM 0 HB3 LYS A 304 -1.427 2.409 -6.750 1.00 0.00 H new ATOM 0 HG2 LYS A 304 -1.799 4.722 -7.091 1.00 0.00 H new ATOM 0 HG3 LYS A 304 -2.415 4.394 -5.483 1.00 0.00 H new ATOM 0 HD2 LYS A 304 -1.141 6.190 -4.894 1.00 0.00 H new ATOM 0 HD3 LYS A 304 0.161 5.018 -4.856 1.00 0.00 H new ATOM 0 HE2 LYS A 304 1.197 6.384 -6.336 1.00 0.00 H new ATOM 0 HE3 LYS A 304 0.126 5.678 -7.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 304 0.261 8.249 -7.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 304 -1.228 7.505 -7.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 304 -0.850 7.965 -5.958 1.00 0.00 H new ATOM 243 N CYS A 305 -2.715 2.204 -3.374 1.00 0.00 N ATOM 244 CA CYS A 305 -3.965 1.588 -2.944 1.00 0.00 C ATOM 245 C CYS A 305 -4.970 1.549 -4.092 1.00 0.00 C ATOM 246 O CYS A 305 -5.232 2.564 -4.738 1.00 0.00 O ATOM 247 CB CYS A 305 -4.551 2.344 -1.751 1.00 0.00 C ATOM 248 SG CYS A 305 -5.704 1.368 -0.760 1.00 0.00 S ATOM 0 H CYS A 305 -2.456 3.043 -2.855 1.00 0.00 H new ATOM 0 HA CYS A 305 -3.753 0.564 -2.637 1.00 0.00 H new ATOM 0 HB2 CYS A 305 -3.735 2.683 -1.112 1.00 0.00 H new ATOM 0 HB3 CYS A 305 -5.063 3.235 -2.114 1.00 0.00 H new ATOM 0 HG CYS A 305 -6.909 1.515 -1.226 1.00 0.00 H new ATOM 254 N THR A 306 -5.518 0.365 -4.349 1.00 0.00 N ATOM 255 CA THR A 306 -6.478 0.176 -5.434 1.00 0.00 C ATOM 256 C THR A 306 -7.843 0.797 -5.129 1.00 0.00 C ATOM 257 O THR A 306 -8.755 0.714 -5.952 1.00 0.00 O ATOM 258 CB THR A 306 -6.647 -1.314 -5.727 1.00 0.00 C ATOM 259 OG1 THR A 306 -6.689 -2.061 -4.524 1.00 0.00 O ATOM 260 CG2 THR A 306 -5.539 -1.886 -6.584 1.00 0.00 C ATOM 0 H THR A 306 -5.313 -0.482 -3.819 1.00 0.00 H new ATOM 0 HA THR A 306 -6.076 0.689 -6.308 1.00 0.00 H new ATOM 0 HB THR A 306 -7.586 -1.395 -6.275 1.00 0.00 H new ATOM 0 HG1 THR A 306 -6.799 -3.012 -4.733 1.00 0.00 H new ATOM 0 HG21 THR A 306 -5.721 -2.947 -6.753 1.00 0.00 H new ATOM 0 HG22 THR A 306 -5.513 -1.365 -7.541 1.00 0.00 H new ATOM 0 HG23 THR A 306 -4.583 -1.759 -6.076 1.00 0.00 H new ATOM 268 N SER A 307 -7.995 1.413 -3.960 1.00 0.00 N ATOM 269 CA SER A 307 -9.265 2.027 -3.596 1.00 0.00 C ATOM 270 C SER A 307 -9.106 3.523 -3.382 1.00 0.00 C ATOM 271 O SER A 307 -9.788 4.331 -4.011 1.00 0.00 O ATOM 272 CB SER A 307 -9.829 1.375 -2.332 1.00 0.00 C ATOM 273 OG SER A 307 -8.819 1.208 -1.351 1.00 0.00 O ATOM 0 H SER A 307 -7.262 1.499 -3.256 1.00 0.00 H new ATOM 0 HA SER A 307 -9.962 1.870 -4.419 1.00 0.00 H new ATOM 0 HB2 SER A 307 -10.634 1.990 -1.929 1.00 0.00 H new ATOM 0 HB3 SER A 307 -10.263 0.406 -2.581 1.00 0.00 H new ATOM 0 HG SER A 307 -9.096 1.645 -0.519 1.00 0.00 H new ATOM 279 N CYS A 308 -8.209 3.883 -2.478 1.00 0.00 N ATOM 280 CA CYS A 308 -7.961 5.281 -2.158 1.00 0.00 C ATOM 281 C CYS A 308 -6.764 5.843 -2.930 1.00 0.00 C ATOM 282 O CYS A 308 -6.566 7.057 -2.973 1.00 0.00 O ATOM 283 CB CYS A 308 -7.744 5.425 -0.653 1.00 0.00 C ATOM 284 SG CYS A 308 -6.124 4.871 -0.075 1.00 0.00 S ATOM 0 H CYS A 308 -7.638 3.223 -1.950 1.00 0.00 H new ATOM 0 HA CYS A 308 -8.834 5.859 -2.461 1.00 0.00 H new ATOM 0 HB2 CYS A 308 -7.876 6.471 -0.378 1.00 0.00 H new ATOM 0 HB3 CYS A 308 -8.515 4.859 -0.131 1.00 0.00 H new ATOM 0 HG CYS A 308 -6.049 3.577 -0.170 1.00 0.00 H new ATOM 290 N ASN A 309 -5.968 4.965 -3.536 1.00 0.00 N ATOM 291 CA ASN A 309 -4.800 5.398 -4.297 1.00 0.00 C ATOM 292 C ASN A 309 -3.810 6.152 -3.409 1.00 0.00 C ATOM 293 O ASN A 309 -3.530 7.329 -3.634 1.00 0.00 O ATOM 294 CB ASN A 309 -5.231 6.281 -5.470 1.00 0.00 C ATOM 295 CG ASN A 309 -4.404 6.029 -6.716 1.00 0.00 C ATOM 296 OD1 ASN A 309 -4.395 4.924 -7.256 1.00 0.00 O ATOM 297 ND2 ASN A 309 -3.704 7.059 -7.180 1.00 0.00 N ATOM 0 H ASN A 309 -6.110 3.955 -3.515 1.00 0.00 H new ATOM 0 HA ASN A 309 -4.301 4.509 -4.683 1.00 0.00 H new ATOM 0 HB2 ASN A 309 -6.282 6.099 -5.692 1.00 0.00 H new ATOM 0 HB3 ASN A 309 -5.143 7.329 -5.184 1.00 0.00 H new ATOM 0 HD21 ASN A 309 -3.130 6.950 -8.016 1.00 0.00 H new ATOM 0 HD22 ASN A 309 -3.741 7.958 -6.700 1.00 0.00 H new ATOM 304 N GLU A 310 -3.279 5.463 -2.402 1.00 0.00 N ATOM 305 CA GLU A 310 -2.315 6.065 -1.487 1.00 0.00 C ATOM 306 C GLU A 310 -0.973 5.349 -1.568 1.00 0.00 C ATOM 307 O GLU A 310 -0.879 4.244 -2.104 1.00 0.00 O ATOM 308 CB GLU A 310 -2.836 6.016 -0.048 1.00 0.00 C ATOM 309 CG GLU A 310 -2.138 6.988 0.890 1.00 0.00 C ATOM 310 CD GLU A 310 -2.107 8.404 0.349 1.00 0.00 C ATOM 311 OE1 GLU A 310 -3.177 8.911 -0.048 1.00 0.00 O ATOM 312 OE2 GLU A 310 -1.013 9.006 0.324 1.00 0.00 O ATOM 0 H GLU A 310 -3.500 4.488 -2.200 1.00 0.00 H new ATOM 0 HA GLU A 310 -2.179 7.105 -1.782 1.00 0.00 H new ATOM 0 HB2 GLU A 310 -3.904 6.232 -0.051 1.00 0.00 H new ATOM 0 HB3 GLU A 310 -2.716 5.004 0.338 1.00 0.00 H new ATOM 0 HG2 GLU A 310 -2.645 6.983 1.855 1.00 0.00 H new ATOM 0 HG3 GLU A 310 -1.117 6.648 1.065 1.00 0.00 H new ATOM 319 N MET A 311 0.060 5.982 -1.025 1.00 0.00 N ATOM 320 CA MET A 311 1.399 5.406 -1.028 1.00 0.00 C ATOM 321 C MET A 311 1.650 4.627 0.258 1.00 0.00 C ATOM 322 O MET A 311 1.747 5.208 1.339 1.00 0.00 O ATOM 323 CB MET A 311 2.454 6.504 -1.187 1.00 0.00 C ATOM 324 CG MET A 311 2.456 7.152 -2.563 1.00 0.00 C ATOM 325 SD MET A 311 2.681 5.957 -3.895 1.00 0.00 S ATOM 326 CE MET A 311 4.300 5.303 -3.496 1.00 0.00 C ATOM 0 H MET A 311 -0.004 6.896 -0.576 1.00 0.00 H new ATOM 0 HA MET A 311 1.473 4.721 -1.873 1.00 0.00 H new ATOM 0 HB2 MET A 311 2.283 7.272 -0.433 1.00 0.00 H new ATOM 0 HB3 MET A 311 3.439 6.080 -0.993 1.00 0.00 H new ATOM 0 HG2 MET A 311 1.516 7.683 -2.712 1.00 0.00 H new ATOM 0 HG3 MET A 311 3.252 7.895 -2.609 1.00 0.00 H new ATOM 0 HE1 MET A 311 4.406 4.307 -3.926 1.00 0.00 H new ATOM 0 HE2 MET A 311 5.068 5.959 -3.905 1.00 0.00 H new ATOM 0 HE3 MET A 311 4.412 5.245 -2.413 1.00 0.00 H new ATOM 336 N ASN A 312 1.743 3.308 0.135 1.00 0.00 N ATOM 337 CA ASN A 312 1.970 2.450 1.290 1.00 0.00 C ATOM 338 C ASN A 312 3.240 1.618 1.121 1.00 0.00 C ATOM 339 O ASN A 312 3.497 1.080 0.044 1.00 0.00 O ATOM 340 CB ASN A 312 0.773 1.523 1.493 1.00 0.00 C ATOM 341 CG ASN A 312 -0.473 2.273 1.913 1.00 0.00 C ATOM 342 OD1 ASN A 312 -0.575 2.749 3.043 1.00 0.00 O ATOM 343 ND2 ASN A 312 -1.430 2.382 0.999 1.00 0.00 N ATOM 0 H ASN A 312 1.665 2.811 -0.752 1.00 0.00 H new ATOM 0 HA ASN A 312 2.093 3.088 2.165 1.00 0.00 H new ATOM 0 HB2 ASN A 312 0.574 0.983 0.567 1.00 0.00 H new ATOM 0 HB3 ASN A 312 1.018 0.778 2.250 1.00 0.00 H new ATOM 0 HD21 ASN A 312 -2.294 2.877 1.222 1.00 0.00 H new ATOM 0 HD22 ASN A 312 -1.301 1.971 0.074 1.00 0.00 H new ATOM 350 N PRO A 313 4.051 1.489 2.188 1.00 0.00 N ATOM 351 CA PRO A 313 5.287 0.706 2.140 1.00 0.00 C ATOM 352 C PRO A 313 5.010 -0.769 1.866 1.00 0.00 C ATOM 353 O PRO A 313 3.904 -1.254 2.102 1.00 0.00 O ATOM 354 CB PRO A 313 5.901 0.881 3.535 1.00 0.00 C ATOM 355 CG PRO A 313 5.177 2.025 4.162 1.00 0.00 C ATOM 356 CD PRO A 313 3.823 2.085 3.514 1.00 0.00 C ATOM 0 HA PRO A 313 5.945 1.040 1.338 1.00 0.00 H new ATOM 0 HB2 PRO A 313 5.786 -0.026 4.129 1.00 0.00 H new ATOM 0 HB3 PRO A 313 6.970 1.085 3.468 1.00 0.00 H new ATOM 0 HG2 PRO A 313 5.085 1.882 5.239 1.00 0.00 H new ATOM 0 HG3 PRO A 313 5.721 2.957 4.010 1.00 0.00 H new ATOM 0 HD2 PRO A 313 3.080 1.526 4.083 1.00 0.00 H new ATOM 0 HD3 PRO A 313 3.460 3.110 3.437 1.00 0.00 H new ATOM 364 N PRO A 314 6.016 -1.507 1.368 1.00 0.00 N ATOM 365 CA PRO A 314 5.874 -2.934 1.070 1.00 0.00 C ATOM 366 C PRO A 314 5.370 -3.722 2.275 1.00 0.00 C ATOM 367 O PRO A 314 4.680 -4.730 2.125 1.00 0.00 O ATOM 368 CB PRO A 314 7.296 -3.377 0.693 1.00 0.00 C ATOM 369 CG PRO A 314 8.192 -2.267 1.133 1.00 0.00 C ATOM 370 CD PRO A 314 7.366 -1.016 1.064 1.00 0.00 C ATOM 0 HA PRO A 314 5.144 -3.113 0.281 1.00 0.00 H new ATOM 0 HB2 PRO A 314 7.559 -4.312 1.187 1.00 0.00 H new ATOM 0 HB3 PRO A 314 7.382 -3.548 -0.380 1.00 0.00 H new ATOM 0 HG2 PRO A 314 8.557 -2.438 2.146 1.00 0.00 H new ATOM 0 HG3 PRO A 314 9.067 -2.193 0.487 1.00 0.00 H new ATOM 0 HD2 PRO A 314 7.698 -0.270 1.786 1.00 0.00 H new ATOM 0 HD3 PRO A 314 7.416 -0.551 0.080 1.00 0.00 H new ATOM 378 N LEU A 315 5.719 -3.252 3.468 1.00 0.00 N ATOM 379 CA LEU A 315 5.302 -3.907 4.703 1.00 0.00 C ATOM 380 C LEU A 315 4.888 -2.871 5.750 1.00 0.00 C ATOM 381 O LEU A 315 5.676 -1.994 6.102 1.00 0.00 O ATOM 382 CB LEU A 315 6.438 -4.777 5.248 1.00 0.00 C ATOM 383 CG LEU A 315 6.186 -6.284 5.184 1.00 0.00 C ATOM 384 CD1 LEU A 315 7.407 -7.052 5.665 1.00 0.00 C ATOM 385 CD2 LEU A 315 4.962 -6.654 6.008 1.00 0.00 C ATOM 0 H LEU A 315 6.291 -2.419 3.606 1.00 0.00 H new ATOM 0 HA LEU A 315 4.443 -4.540 4.483 1.00 0.00 H new ATOM 0 HB2 LEU A 315 7.347 -4.552 4.691 1.00 0.00 H new ATOM 0 HB3 LEU A 315 6.623 -4.499 6.285 1.00 0.00 H new ATOM 0 HG LEU A 315 5.998 -6.558 4.146 1.00 0.00 H new ATOM 0 HD11 LEU A 315 7.208 -8.122 5.612 1.00 0.00 H new ATOM 0 HD12 LEU A 315 8.261 -6.810 5.033 1.00 0.00 H new ATOM 0 HD13 LEU A 315 7.628 -6.775 6.696 1.00 0.00 H new ATOM 0 HD21 LEU A 315 4.797 -7.730 5.951 1.00 0.00 H new ATOM 0 HD22 LEU A 315 5.122 -6.365 7.047 1.00 0.00 H new ATOM 0 HD23 LEU A 315 4.089 -6.132 5.617 1.00 0.00 H new ATOM 397 N PRO A 316 3.644 -2.947 6.267 1.00 0.00 N ATOM 398 CA PRO A 316 2.659 -3.969 5.887 1.00 0.00 C ATOM 399 C PRO A 316 2.139 -3.770 4.467 1.00 0.00 C ATOM 400 O PRO A 316 2.261 -2.685 3.898 1.00 0.00 O ATOM 401 CB PRO A 316 1.519 -3.785 6.901 1.00 0.00 C ATOM 402 CG PRO A 316 2.063 -2.876 7.954 1.00 0.00 C ATOM 403 CD PRO A 316 3.099 -2.033 7.275 1.00 0.00 C ATOM 0 HA PRO A 316 3.095 -4.968 5.900 1.00 0.00 H new ATOM 0 HB2 PRO A 316 0.638 -3.353 6.427 1.00 0.00 H new ATOM 0 HB3 PRO A 316 1.215 -4.741 7.327 1.00 0.00 H new ATOM 0 HG2 PRO A 316 1.274 -2.257 8.381 1.00 0.00 H new ATOM 0 HG3 PRO A 316 2.500 -3.446 8.774 1.00 0.00 H new ATOM 0 HD2 PRO A 316 2.664 -1.142 6.822 1.00 0.00 H new ATOM 0 HD3 PRO A 316 3.866 -1.694 7.971 1.00 0.00 H new ATOM 411 N SER A 317 1.561 -4.823 3.900 1.00 0.00 N ATOM 412 CA SER A 317 1.026 -4.762 2.545 1.00 0.00 C ATOM 413 C SER A 317 -0.446 -4.351 2.551 1.00 0.00 C ATOM 414 O SER A 317 -1.268 -4.942 1.850 1.00 0.00 O ATOM 415 CB SER A 317 1.188 -6.115 1.850 1.00 0.00 C ATOM 416 OG SER A 317 2.409 -6.734 2.217 1.00 0.00 O ATOM 0 H SER A 317 1.451 -5.728 4.357 1.00 0.00 H new ATOM 0 HA SER A 317 1.589 -4.007 1.995 1.00 0.00 H new ATOM 0 HB2 SER A 317 0.354 -6.765 2.114 1.00 0.00 H new ATOM 0 HB3 SER A 317 1.156 -5.978 0.769 1.00 0.00 H new ATOM 0 HG SER A 317 3.134 -6.075 2.181 1.00 0.00 H new ATOM 422 N HIS A 318 -0.772 -3.329 3.339 1.00 0.00 N ATOM 423 CA HIS A 318 -2.145 -2.841 3.424 1.00 0.00 C ATOM 424 C HIS A 318 -2.173 -1.347 3.739 1.00 0.00 C ATOM 425 O HIS A 318 -1.325 -0.840 4.472 1.00 0.00 O ATOM 426 CB HIS A 318 -2.927 -3.621 4.484 1.00 0.00 C ATOM 427 CG HIS A 318 -2.458 -3.377 5.885 1.00 0.00 C ATOM 428 ND1 HIS A 318 -1.602 -4.228 6.554 1.00 0.00 N ATOM 429 CD2 HIS A 318 -2.734 -2.371 6.749 1.00 0.00 C ATOM 430 CE1 HIS A 318 -1.373 -3.757 7.766 1.00 0.00 C ATOM 431 NE2 HIS A 318 -2.048 -2.631 7.909 1.00 0.00 N ATOM 0 H HIS A 318 -0.107 -2.825 3.925 1.00 0.00 H new ATOM 0 HA HIS A 318 -2.619 -2.996 2.455 1.00 0.00 H new ATOM 0 HB2 HIS A 318 -3.982 -3.355 4.413 1.00 0.00 H new ATOM 0 HB3 HIS A 318 -2.852 -4.686 4.266 1.00 0.00 H new ATOM 0 HD2 HIS A 318 -3.375 -1.522 6.560 1.00 0.00 H new ATOM 0 HE1 HIS A 318 -0.741 -4.215 8.513 1.00 0.00 H new ATOM 0 HE2 HIS A 318 -2.058 -2.049 8.746 1.00 0.00 H new ATOM 440 N CYS A 319 -3.152 -0.646 3.171 1.00 0.00 N ATOM 441 CA CYS A 319 -3.288 0.791 3.385 1.00 0.00 C ATOM 442 C CYS A 319 -3.614 1.106 4.840 1.00 0.00 C ATOM 443 O CYS A 319 -4.670 0.729 5.348 1.00 0.00 O ATOM 444 CB CYS A 319 -4.373 1.364 2.474 1.00 0.00 C ATOM 445 SG CYS A 319 -4.519 3.163 2.559 1.00 0.00 S ATOM 0 H CYS A 319 -3.862 -1.050 2.560 1.00 0.00 H new ATOM 0 HA CYS A 319 -2.332 1.255 3.141 1.00 0.00 H new ATOM 0 HB2 CYS A 319 -4.161 1.074 1.445 1.00 0.00 H new ATOM 0 HB3 CYS A 319 -5.331 0.918 2.740 1.00 0.00 H new ATOM 0 HG CYS A 319 -5.135 3.599 1.500 1.00 0.00 H new ATOM 450 N ASN A 320 -2.701 1.805 5.504 1.00 0.00 N ATOM 451 CA ASN A 320 -2.888 2.175 6.904 1.00 0.00 C ATOM 452 C ASN A 320 -4.077 3.116 7.079 1.00 0.00 C ATOM 453 O ASN A 320 -4.576 3.297 8.189 1.00 0.00 O ATOM 454 CB ASN A 320 -1.618 2.833 7.449 1.00 0.00 C ATOM 455 CG ASN A 320 -0.445 1.874 7.499 1.00 0.00 C ATOM 456 OD1 ASN A 320 -0.200 1.227 8.516 1.00 0.00 O ATOM 457 ND2 ASN A 320 0.288 1.778 6.395 1.00 0.00 N ATOM 0 H ASN A 320 -1.823 2.128 5.096 1.00 0.00 H new ATOM 0 HA ASN A 320 -3.094 1.263 7.465 1.00 0.00 H new ATOM 0 HB2 ASN A 320 -1.358 3.688 6.824 1.00 0.00 H new ATOM 0 HB3 ASN A 320 -1.812 3.217 8.450 1.00 0.00 H new ATOM 0 HD21 ASN A 320 1.090 1.149 6.369 1.00 0.00 H new ATOM 0 HD22 ASN A 320 0.048 2.334 5.574 1.00 0.00 H new ATOM 464 N ARG A 321 -4.524 3.719 5.981 1.00 0.00 N ATOM 465 CA ARG A 321 -5.649 4.646 6.023 1.00 0.00 C ATOM 466 C ARG A 321 -6.981 3.916 5.858 1.00 0.00 C ATOM 467 O ARG A 321 -7.700 3.691 6.832 1.00 0.00 O ATOM 468 CB ARG A 321 -5.498 5.708 4.932 1.00 0.00 C ATOM 469 CG ARG A 321 -4.868 7.001 5.422 1.00 0.00 C ATOM 470 CD ARG A 321 -4.816 8.048 4.321 1.00 0.00 C ATOM 471 NE ARG A 321 -4.443 9.364 4.833 1.00 0.00 N ATOM 472 CZ ARG A 321 -4.660 10.503 4.178 1.00 0.00 C ATOM 473 NH1 ARG A 321 -5.247 10.490 2.988 1.00 0.00 N ATOM 474 NH2 ARG A 321 -4.289 11.657 4.714 1.00 0.00 N ATOM 0 H ARG A 321 -4.124 3.582 5.053 1.00 0.00 H new ATOM 0 HA ARG A 321 -5.647 5.128 7.000 1.00 0.00 H new ATOM 0 HB2 ARG A 321 -4.890 5.302 4.123 1.00 0.00 H new ATOM 0 HB3 ARG A 321 -6.480 5.928 4.513 1.00 0.00 H new ATOM 0 HG2 ARG A 321 -5.438 7.388 6.266 1.00 0.00 H new ATOM 0 HG3 ARG A 321 -3.859 6.801 5.783 1.00 0.00 H new ATOM 0 HD2 ARG A 321 -4.099 7.739 3.560 1.00 0.00 H new ATOM 0 HD3 ARG A 321 -5.789 8.111 3.835 1.00 0.00 H new ATOM 0 HE ARG A 321 -3.990 9.414 5.745 1.00 0.00 H new ATOM 0 HH11 ARG A 321 -5.534 9.605 2.571 1.00 0.00 H new ATOM 0 HH12 ARG A 321 -5.411 11.365 2.491 1.00 0.00 H new ATOM 0 HH21 ARG A 321 -3.837 11.673 5.628 1.00 0.00 H new ATOM 0 HH22 ARG A 321 -4.455 12.529 4.212 1.00 0.00 H new ATOM 488 N CYS A 322 -7.312 3.564 4.619 1.00 0.00 N ATOM 489 CA CYS A 322 -8.566 2.880 4.324 1.00 0.00 C ATOM 490 C CYS A 322 -8.487 1.383 4.634 1.00 0.00 C ATOM 491 O CYS A 322 -9.512 0.737 4.856 1.00 0.00 O ATOM 492 CB CYS A 322 -8.959 3.104 2.857 1.00 0.00 C ATOM 493 SG CYS A 322 -8.194 1.960 1.680 1.00 0.00 S ATOM 0 H CYS A 322 -6.728 3.742 3.802 1.00 0.00 H new ATOM 0 HA CYS A 322 -9.334 3.306 4.970 1.00 0.00 H new ATOM 0 HB2 CYS A 322 -10.042 3.022 2.770 1.00 0.00 H new ATOM 0 HB3 CYS A 322 -8.693 4.123 2.576 1.00 0.00 H new ATOM 0 HG CYS A 322 -7.193 2.546 1.093 1.00 0.00 H new ATOM 498 N TRP A 323 -7.276 0.830 4.640 1.00 0.00 N ATOM 499 CA TRP A 323 -7.095 -0.592 4.916 1.00 0.00 C ATOM 500 C TRP A 323 -7.796 -1.440 3.857 1.00 0.00 C ATOM 501 O TRP A 323 -8.719 -2.195 4.159 1.00 0.00 O ATOM 502 CB TRP A 323 -7.631 -0.935 6.309 1.00 0.00 C ATOM 503 CG TRP A 323 -6.729 -1.845 7.084 1.00 0.00 C ATOM 504 CD1 TRP A 323 -5.764 -1.477 7.976 1.00 0.00 C ATOM 505 CD2 TRP A 323 -6.706 -3.277 7.036 1.00 0.00 C ATOM 506 NE1 TRP A 323 -5.143 -2.592 8.487 1.00 0.00 N ATOM 507 CE2 TRP A 323 -5.703 -3.709 7.925 1.00 0.00 C ATOM 508 CE3 TRP A 323 -7.436 -4.236 6.328 1.00 0.00 C ATOM 509 CZ2 TRP A 323 -5.413 -5.056 8.123 1.00 0.00 C ATOM 510 CZ3 TRP A 323 -7.147 -5.574 6.526 1.00 0.00 C ATOM 511 CH2 TRP A 323 -6.143 -5.972 7.418 1.00 0.00 C ATOM 0 H TRP A 323 -6.412 1.341 4.458 1.00 0.00 H new ATOM 0 HA TRP A 323 -6.028 -0.815 4.885 1.00 0.00 H new ATOM 0 HB2 TRP A 323 -7.776 -0.013 6.872 1.00 0.00 H new ATOM 0 HB3 TRP A 323 -8.610 -1.404 6.209 1.00 0.00 H new ATOM 0 HD1 TRP A 323 -5.523 -0.458 8.242 1.00 0.00 H new ATOM 0 HE1 TRP A 323 -4.388 -2.588 9.173 1.00 0.00 H new ATOM 0 HE3 TRP A 323 -8.212 -3.937 5.639 1.00 0.00 H new ATOM 0 HZ2 TRP A 323 -4.639 -5.366 8.809 1.00 0.00 H new ATOM 0 HZ3 TRP A 323 -7.704 -6.324 5.984 1.00 0.00 H new ATOM 0 HH2 TRP A 323 -5.941 -7.025 7.552 1.00 0.00 H new ATOM 522 N ALA A 324 -7.349 -1.306 2.611 1.00 0.00 N ATOM 523 CA ALA A 324 -7.930 -2.059 1.506 1.00 0.00 C ATOM 524 C ALA A 324 -7.038 -3.227 1.090 1.00 0.00 C ATOM 525 O ALA A 324 -7.422 -4.042 0.251 1.00 0.00 O ATOM 526 CB ALA A 324 -8.181 -1.140 0.319 1.00 0.00 C ATOM 0 H ALA A 324 -6.587 -0.683 2.343 1.00 0.00 H new ATOM 0 HA ALA A 324 -8.879 -2.472 1.848 1.00 0.00 H new ATOM 0 HB1 ALA A 324 -8.615 -1.714 -0.500 1.00 0.00 H new ATOM 0 HB2 ALA A 324 -8.870 -0.347 0.612 1.00 0.00 H new ATOM 0 HB3 ALA A 324 -7.238 -0.700 -0.006 1.00 0.00 H new ATOM 532 N LEU A 325 -5.843 -3.304 1.675 1.00 0.00 N ATOM 533 CA LEU A 325 -4.905 -4.374 1.356 1.00 0.00 C ATOM 534 C LEU A 325 -4.469 -4.293 -0.103 1.00 0.00 C ATOM 535 O LEU A 325 -5.276 -4.008 -0.988 1.00 0.00 O ATOM 536 CB LEU A 325 -5.536 -5.742 1.641 1.00 0.00 C ATOM 537 CG LEU A 325 -4.614 -6.750 2.328 1.00 0.00 C ATOM 538 CD1 LEU A 325 -4.566 -6.491 3.826 1.00 0.00 C ATOM 539 CD2 LEU A 325 -5.074 -8.176 2.044 1.00 0.00 C ATOM 0 H LEU A 325 -5.504 -2.639 2.370 1.00 0.00 H new ATOM 0 HA LEU A 325 -4.025 -4.253 1.988 1.00 0.00 H new ATOM 0 HB2 LEU A 325 -6.418 -5.595 2.265 1.00 0.00 H new ATOM 0 HB3 LEU A 325 -5.879 -6.170 0.699 1.00 0.00 H new ATOM 0 HG LEU A 325 -3.608 -6.628 1.926 1.00 0.00 H new ATOM 0 HD11 LEU A 325 -3.905 -7.217 4.300 1.00 0.00 H new ATOM 0 HD12 LEU A 325 -4.190 -5.485 4.009 1.00 0.00 H new ATOM 0 HD13 LEU A 325 -5.568 -6.586 4.244 1.00 0.00 H new ATOM 0 HD21 LEU A 325 -4.406 -8.880 2.541 1.00 0.00 H new ATOM 0 HD22 LEU A 325 -6.088 -8.312 2.419 1.00 0.00 H new ATOM 0 HD23 LEU A 325 -5.057 -8.357 0.969 1.00 0.00 H new