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 -30:sc= 0.449 USER MOD Set 1.2: A 308 CYS SG : rot -66:sc= -0.0338 USER MOD Set 1.3: A 312 ASN : amide:sc= -1.58 K(o=-3,f=-3.9!) USER MOD Set 1.4: A 319 CYS SG : rot 168:sc= 0.389 USER MOD Set 1.5: A 322 CYS SG : rot -109:sc= -2.27! USER MOD Single : A 302 TYR OH : rot 180:sc= -0.0175 USER MOD Single : A 304 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -1.2 K(o=-1.2,f=-7.1!) USER MOD Single : A 311 MET CE :methyl 156:sc= -2.21 (180deg=-2.81) USER MOD Single : A 317 SER OG : rot 17:sc= 0.188 USER MOD Single : A 318 HIS : no HD1:sc= -5.74! C(o=-5.7!,f=-4.1!) USER MOD Single : A 320 ASN : amide:sc= -0.072 X(o=-0.072,f=0) USER MOD ----------------------------------------------------------------- ATOM 135 N LEU A 299 11.413 3.697 -0.523 1.00 0.00 N ATOM 136 CA LEU A 299 10.154 4.413 -0.700 1.00 0.00 C ATOM 137 C LEU A 299 9.579 4.168 -2.091 1.00 0.00 C ATOM 138 O LEU A 299 8.362 4.155 -2.280 1.00 0.00 O ATOM 139 CB LEU A 299 10.363 5.913 -0.478 1.00 0.00 C ATOM 140 CG LEU A 299 9.225 6.623 0.260 1.00 0.00 C ATOM 141 CD1 LEU A 299 9.776 7.543 1.340 1.00 0.00 C ATOM 142 CD2 LEU A 299 8.362 7.408 -0.719 1.00 0.00 C ATOM 0 HA LEU A 299 9.444 4.038 0.037 1.00 0.00 H new ATOM 0 HB2 LEU A 299 11.286 6.057 0.084 1.00 0.00 H new ATOM 0 HB3 LEU A 299 10.502 6.392 -1.447 1.00 0.00 H new ATOM 0 HG LEU A 299 8.604 5.866 0.739 1.00 0.00 H new ATOM 0 HD11 LEU A 299 8.951 8.038 1.852 1.00 0.00 H new ATOM 0 HD12 LEU A 299 10.350 6.958 2.058 1.00 0.00 H new ATOM 0 HD13 LEU A 299 10.422 8.293 0.884 1.00 0.00 H new ATOM 0 HD21 LEU A 299 7.558 7.906 -0.177 1.00 0.00 H new ATOM 0 HD22 LEU A 299 8.974 8.154 -1.227 1.00 0.00 H new ATOM 0 HD23 LEU A 299 7.935 6.727 -1.455 1.00 0.00 H new ATOM 154 N ALA A 300 10.465 3.973 -3.060 1.00 0.00 N ATOM 155 CA ALA A 300 10.055 3.731 -4.438 1.00 0.00 C ATOM 156 C ALA A 300 9.276 2.427 -4.563 1.00 0.00 C ATOM 157 O ALA A 300 8.394 2.298 -5.411 1.00 0.00 O ATOM 158 CB ALA A 300 11.271 3.709 -5.352 1.00 0.00 C ATOM 0 H ALA A 300 11.475 3.978 -2.916 1.00 0.00 H new ATOM 0 HA ALA A 300 9.397 4.545 -4.741 1.00 0.00 H new ATOM 0 HB1 ALA A 300 10.952 3.527 -6.378 1.00 0.00 H new ATOM 0 HB2 ALA A 300 11.785 4.668 -5.296 1.00 0.00 H new ATOM 0 HB3 ALA A 300 11.949 2.915 -5.037 1.00 0.00 H new ATOM 164 N ASP A 301 9.609 1.461 -3.713 1.00 0.00 N ATOM 165 CA ASP A 301 8.942 0.165 -3.730 1.00 0.00 C ATOM 166 C ASP A 301 7.490 0.278 -3.261 1.00 0.00 C ATOM 167 O ASP A 301 6.712 -0.664 -3.408 1.00 0.00 O ATOM 168 CB ASP A 301 9.697 -0.830 -2.846 1.00 0.00 C ATOM 169 CG ASP A 301 10.807 -1.541 -3.594 1.00 0.00 C ATOM 170 OD1 ASP A 301 10.549 -2.034 -4.712 1.00 0.00 O ATOM 171 OD2 ASP A 301 11.934 -1.607 -3.060 1.00 0.00 O ATOM 0 H ASP A 301 10.337 1.552 -3.004 1.00 0.00 H new ATOM 0 HA ASP A 301 8.940 -0.194 -4.759 1.00 0.00 H new ATOM 0 HB2 ASP A 301 10.119 -0.304 -1.990 1.00 0.00 H new ATOM 0 HB3 ASP A 301 8.997 -1.567 -2.454 1.00 0.00 H new ATOM 176 N TYR A 302 7.133 1.427 -2.692 1.00 0.00 N ATOM 177 CA TYR A 302 5.779 1.649 -2.199 1.00 0.00 C ATOM 178 C TYR A 302 4.734 1.287 -3.250 1.00 0.00 C ATOM 179 O TYR A 302 5.026 1.255 -4.446 1.00 0.00 O ATOM 180 CB TYR A 302 5.614 3.105 -1.775 1.00 0.00 C ATOM 181 CG TYR A 302 6.136 3.367 -0.386 1.00 0.00 C ATOM 182 CD1 TYR A 302 7.293 2.744 0.055 1.00 0.00 C ATOM 183 CD2 TYR A 302 5.475 4.221 0.486 1.00 0.00 C ATOM 184 CE1 TYR A 302 7.780 2.961 1.320 1.00 0.00 C ATOM 185 CE2 TYR A 302 5.959 4.446 1.760 1.00 0.00 C ATOM 186 CZ TYR A 302 7.113 3.813 2.173 1.00 0.00 C ATOM 187 OH TYR A 302 7.600 4.032 3.443 1.00 0.00 O ATOM 0 H TYR A 302 7.764 2.218 -2.562 1.00 0.00 H new ATOM 0 HA TYR A 302 5.623 0.999 -1.338 1.00 0.00 H new ATOM 0 HB2 TYR A 302 6.138 3.747 -2.483 1.00 0.00 H new ATOM 0 HB3 TYR A 302 4.559 3.375 -1.820 1.00 0.00 H new ATOM 0 HD1 TYR A 302 7.821 2.076 -0.609 1.00 0.00 H new ATOM 0 HD2 TYR A 302 4.571 4.716 0.164 1.00 0.00 H new ATOM 0 HE1 TYR A 302 8.683 2.466 1.645 1.00 0.00 H new ATOM 0 HE2 TYR A 302 5.437 5.114 2.429 1.00 0.00 H new ATOM 0 HH TYR A 302 7.013 4.659 3.915 1.00 0.00 H new ATOM 197 N TRP A 303 3.514 1.019 -2.795 1.00 0.00 N ATOM 198 CA TRP A 303 2.424 0.661 -3.697 1.00 0.00 C ATOM 199 C TRP A 303 1.245 1.614 -3.522 1.00 0.00 C ATOM 200 O TRP A 303 0.973 2.085 -2.418 1.00 0.00 O ATOM 201 CB TRP A 303 1.976 -0.780 -3.443 1.00 0.00 C ATOM 202 CG TRP A 303 1.559 -1.029 -2.026 1.00 0.00 C ATOM 203 CD1 TRP A 303 2.375 -1.285 -0.961 1.00 0.00 C ATOM 204 CD2 TRP A 303 0.220 -1.047 -1.519 1.00 0.00 C ATOM 205 NE1 TRP A 303 1.625 -1.459 0.176 1.00 0.00 N ATOM 206 CE2 TRP A 303 0.299 -1.317 -0.141 1.00 0.00 C ATOM 207 CE3 TRP A 303 -1.039 -0.859 -2.099 1.00 0.00 C ATOM 208 CZ2 TRP A 303 -0.832 -1.403 0.666 1.00 0.00 C ATOM 209 CZ3 TRP A 303 -2.161 -0.946 -1.296 1.00 0.00 C ATOM 210 CH2 TRP A 303 -2.050 -1.214 0.074 1.00 0.00 C ATOM 0 H TRP A 303 3.255 1.043 -1.809 1.00 0.00 H new ATOM 0 HA TRP A 303 2.787 0.743 -4.721 1.00 0.00 H new ATOM 0 HB2 TRP A 303 1.144 -1.017 -4.106 1.00 0.00 H new ATOM 0 HB3 TRP A 303 2.791 -1.457 -3.699 1.00 0.00 H new ATOM 0 HD1 TRP A 303 3.453 -1.342 -1.007 1.00 0.00 H new ATOM 0 HE1 TRP A 303 1.994 -1.661 1.105 1.00 0.00 H new ATOM 0 HE3 TRP A 303 -1.133 -0.650 -3.154 1.00 0.00 H new ATOM 0 HZ2 TRP A 303 -0.750 -1.612 1.722 1.00 0.00 H new ATOM 0 HZ3 TRP A 303 -3.139 -0.805 -1.732 1.00 0.00 H new ATOM 0 HH2 TRP A 303 -2.945 -1.273 0.676 1.00 0.00 H new ATOM 221 N LYS A 304 0.550 1.898 -4.620 1.00 0.00 N ATOM 222 CA LYS A 304 -0.595 2.800 -4.587 1.00 0.00 C ATOM 223 C LYS A 304 -1.891 2.039 -4.322 1.00 0.00 C ATOM 224 O LYS A 304 -2.199 1.063 -5.006 1.00 0.00 O ATOM 225 CB LYS A 304 -0.703 3.566 -5.906 1.00 0.00 C ATOM 226 CG LYS A 304 -1.468 4.875 -5.788 1.00 0.00 C ATOM 227 CD LYS A 304 -1.433 5.660 -7.089 1.00 0.00 C ATOM 228 CE LYS A 304 -0.355 6.731 -7.065 1.00 0.00 C ATOM 229 NZ LYS A 304 0.328 6.863 -8.382 1.00 0.00 N ATOM 0 H LYS A 304 0.760 1.516 -5.542 1.00 0.00 H new ATOM 0 HA LYS A 304 -0.441 3.506 -3.771 1.00 0.00 H new ATOM 0 HB2 LYS A 304 0.300 3.773 -6.280 1.00 0.00 H new ATOM 0 HB3 LYS A 304 -1.194 2.933 -6.645 1.00 0.00 H new ATOM 0 HG2 LYS A 304 -2.503 4.669 -5.514 1.00 0.00 H new ATOM 0 HG3 LYS A 304 -1.039 5.477 -4.987 1.00 0.00 H new ATOM 0 HD2 LYS A 304 -1.253 4.979 -7.921 1.00 0.00 H new ATOM 0 HD3 LYS A 304 -2.404 6.124 -7.261 1.00 0.00 H new ATOM 0 HE2 LYS A 304 -0.800 7.687 -6.790 1.00 0.00 H new ATOM 0 HE3 LYS A 304 0.380 6.489 -6.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 304 1.056 7.604 -8.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 304 0.775 5.958 -8.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 304 -0.369 7.120 -9.110 1.00 0.00 H new ATOM 243 N CYS A 305 -2.648 2.493 -3.326 1.00 0.00 N ATOM 244 CA CYS A 305 -3.914 1.854 -2.978 1.00 0.00 C ATOM 245 C CYS A 305 -4.863 1.845 -4.172 1.00 0.00 C ATOM 246 O CYS A 305 -5.115 2.883 -4.786 1.00 0.00 O ATOM 247 CB CYS A 305 -4.567 2.563 -1.792 1.00 0.00 C ATOM 248 SG CYS A 305 -5.847 1.587 -0.973 1.00 0.00 S ATOM 0 H CYS A 305 -2.408 3.298 -2.748 1.00 0.00 H new ATOM 0 HA CYS A 305 -3.704 0.822 -2.696 1.00 0.00 H new ATOM 0 HB2 CYS A 305 -3.797 2.818 -1.064 1.00 0.00 H new ATOM 0 HB3 CYS A 305 -5.003 3.501 -2.137 1.00 0.00 H new ATOM 0 HG CYS A 305 -6.414 0.801 -1.839 1.00 0.00 H new ATOM 254 N THR A 306 -5.378 0.664 -4.499 1.00 0.00 N ATOM 255 CA THR A 306 -6.286 0.504 -5.632 1.00 0.00 C ATOM 256 C THR A 306 -7.677 1.076 -5.358 1.00 0.00 C ATOM 257 O THR A 306 -8.552 1.012 -6.220 1.00 0.00 O ATOM 258 CB THR A 306 -6.404 -0.975 -6.001 1.00 0.00 C ATOM 259 OG1 THR A 306 -7.098 -1.689 -4.995 1.00 0.00 O ATOM 260 CG2 THR A 306 -5.065 -1.651 -6.203 1.00 0.00 C ATOM 0 H THR A 306 -5.182 -0.200 -3.994 1.00 0.00 H new ATOM 0 HA THR A 306 -5.861 1.067 -6.463 1.00 0.00 H new ATOM 0 HB THR A 306 -6.948 -0.994 -6.945 1.00 0.00 H new ATOM 0 HG1 THR A 306 -7.165 -2.633 -5.250 1.00 0.00 H new ATOM 0 HG21 THR A 306 -5.221 -2.698 -6.462 1.00 0.00 H new ATOM 0 HG22 THR A 306 -4.525 -1.154 -7.009 1.00 0.00 H new ATOM 0 HG23 THR A 306 -4.483 -1.588 -5.283 1.00 0.00 H new ATOM 268 N SER A 307 -7.891 1.633 -4.168 1.00 0.00 N ATOM 269 CA SER A 307 -9.189 2.199 -3.830 1.00 0.00 C ATOM 270 C SER A 307 -9.077 3.687 -3.536 1.00 0.00 C ATOM 271 O SER A 307 -9.746 4.510 -4.160 1.00 0.00 O ATOM 272 CB SER A 307 -9.787 1.473 -2.623 1.00 0.00 C ATOM 273 OG SER A 307 -10.201 0.163 -2.968 1.00 0.00 O ATOM 0 H SER A 307 -7.189 1.703 -3.431 1.00 0.00 H new ATOM 0 HA SER A 307 -9.847 2.067 -4.689 1.00 0.00 H new ATOM 0 HB2 SER A 307 -9.050 1.425 -1.822 1.00 0.00 H new ATOM 0 HB3 SER A 307 -10.637 2.037 -2.240 1.00 0.00 H new ATOM 0 HG SER A 307 -10.578 -0.280 -2.179 1.00 0.00 H new ATOM 279 N CYS A 308 -8.235 4.020 -2.571 1.00 0.00 N ATOM 280 CA CYS A 308 -8.038 5.405 -2.172 1.00 0.00 C ATOM 281 C CYS A 308 -6.818 6.035 -2.850 1.00 0.00 C ATOM 282 O CYS A 308 -6.631 7.250 -2.791 1.00 0.00 O ATOM 283 CB CYS A 308 -7.912 5.483 -0.651 1.00 0.00 C ATOM 284 SG CYS A 308 -6.308 4.965 -0.001 1.00 0.00 S ATOM 0 H CYS A 308 -7.675 3.347 -2.047 1.00 0.00 H new ATOM 0 HA CYS A 308 -8.907 5.977 -2.497 1.00 0.00 H new ATOM 0 HB2 CYS A 308 -8.103 6.509 -0.336 1.00 0.00 H new ATOM 0 HB3 CYS A 308 -8.688 4.863 -0.203 1.00 0.00 H new ATOM 0 HG CYS A 308 -6.142 3.694 -0.217 1.00 0.00 H new ATOM 290 N ASN A 309 -5.988 5.214 -3.494 1.00 0.00 N ATOM 291 CA ASN A 309 -4.799 5.718 -4.175 1.00 0.00 C ATOM 292 C ASN A 309 -3.870 6.449 -3.205 1.00 0.00 C ATOM 293 O ASN A 309 -3.672 7.659 -3.312 1.00 0.00 O ATOM 294 CB ASN A 309 -5.201 6.651 -5.319 1.00 0.00 C ATOM 295 CG ASN A 309 -5.284 5.930 -6.650 1.00 0.00 C ATOM 296 OD1 ASN A 309 -4.397 5.153 -7.005 1.00 0.00 O ATOM 297 ND2 ASN A 309 -6.353 6.186 -7.396 1.00 0.00 N ATOM 0 H ASN A 309 -6.117 4.204 -3.557 1.00 0.00 H new ATOM 0 HA ASN A 309 -4.258 4.863 -4.581 1.00 0.00 H new ATOM 0 HB2 ASN A 309 -6.167 7.104 -5.093 1.00 0.00 H new ATOM 0 HB3 ASN A 309 -4.478 7.463 -5.393 1.00 0.00 H new ATOM 0 HD21 ASN A 309 -6.463 5.731 -8.302 1.00 0.00 H new ATOM 0 HD22 ASN A 309 -7.064 6.837 -7.062 1.00 0.00 H new ATOM 304 N GLU A 310 -3.300 5.703 -2.265 1.00 0.00 N ATOM 305 CA GLU A 310 -2.385 6.271 -1.280 1.00 0.00 C ATOM 306 C GLU A 310 -1.017 5.607 -1.372 1.00 0.00 C ATOM 307 O GLU A 310 -0.881 4.520 -1.935 1.00 0.00 O ATOM 308 CB GLU A 310 -2.947 6.093 0.130 1.00 0.00 C ATOM 309 CG GLU A 310 -2.446 7.123 1.131 1.00 0.00 C ATOM 310 CD GLU A 310 -3.532 8.083 1.572 1.00 0.00 C ATOM 311 OE1 GLU A 310 -4.713 7.677 1.591 1.00 0.00 O ATOM 312 OE2 GLU A 310 -3.203 9.243 1.900 1.00 0.00 O ATOM 0 H GLU A 310 -3.456 4.700 -2.164 1.00 0.00 H new ATOM 0 HA GLU A 310 -2.276 7.335 -1.492 1.00 0.00 H new ATOM 0 HB2 GLU A 310 -4.035 6.144 0.085 1.00 0.00 H new ATOM 0 HB3 GLU A 310 -2.689 5.097 0.490 1.00 0.00 H new ATOM 0 HG2 GLU A 310 -2.043 6.610 2.004 1.00 0.00 H new ATOM 0 HG3 GLU A 310 -1.626 7.687 0.687 1.00 0.00 H new ATOM 319 N MET A 311 -0.009 6.261 -0.809 1.00 0.00 N ATOM 320 CA MET A 311 1.350 5.732 -0.821 1.00 0.00 C ATOM 321 C MET A 311 1.593 4.852 0.399 1.00 0.00 C ATOM 322 O MET A 311 1.798 5.351 1.506 1.00 0.00 O ATOM 323 CB MET A 311 2.366 6.875 -0.851 1.00 0.00 C ATOM 324 CG MET A 311 2.408 7.617 -2.179 1.00 0.00 C ATOM 325 SD MET A 311 4.018 7.514 -2.986 1.00 0.00 S ATOM 326 CE MET A 311 4.284 5.742 -2.989 1.00 0.00 C ATOM 0 H MET A 311 -0.107 7.160 -0.337 1.00 0.00 H new ATOM 0 HA MET A 311 1.473 5.126 -1.719 1.00 0.00 H new ATOM 0 HB2 MET A 311 2.128 7.582 -0.056 1.00 0.00 H new ATOM 0 HB3 MET A 311 3.357 6.475 -0.636 1.00 0.00 H new ATOM 0 HG2 MET A 311 1.647 7.207 -2.843 1.00 0.00 H new ATOM 0 HG3 MET A 311 2.156 8.664 -2.013 1.00 0.00 H new ATOM 0 HE1 MET A 311 4.976 5.479 -3.789 1.00 0.00 H new ATOM 0 HE2 MET A 311 4.704 5.435 -2.031 1.00 0.00 H new ATOM 0 HE3 MET A 311 3.334 5.232 -3.149 1.00 0.00 H new ATOM 336 N ASN A 312 1.561 3.540 0.192 1.00 0.00 N ATOM 337 CA ASN A 312 1.771 2.592 1.279 1.00 0.00 C ATOM 338 C ASN A 312 3.064 1.802 1.084 1.00 0.00 C ATOM 339 O ASN A 312 3.364 1.352 -0.022 1.00 0.00 O ATOM 340 CB ASN A 312 0.588 1.627 1.367 1.00 0.00 C ATOM 341 CG ASN A 312 -0.724 2.342 1.624 1.00 0.00 C ATOM 342 OD1 ASN A 312 -0.922 2.939 2.682 1.00 0.00 O ATOM 343 ND2 ASN A 312 -1.628 2.284 0.654 1.00 0.00 N ATOM 0 H ASN A 312 1.392 3.110 -0.717 1.00 0.00 H new ATOM 0 HA ASN A 312 1.852 3.158 2.207 1.00 0.00 H new ATOM 0 HB2 ASN A 312 0.514 1.061 0.438 1.00 0.00 H new ATOM 0 HB3 ASN A 312 0.769 0.907 2.165 1.00 0.00 H new ATOM 0 HD21 ASN A 312 -2.530 2.746 0.769 1.00 0.00 H new ATOM 0 HD22 ASN A 312 -1.421 1.777 -0.207 1.00 0.00 H new ATOM 350 N PRO A 313 3.847 1.615 2.163 1.00 0.00 N ATOM 351 CA PRO A 313 5.106 0.865 2.101 1.00 0.00 C ATOM 352 C PRO A 313 4.877 -0.614 1.812 1.00 0.00 C ATOM 353 O PRO A 313 3.821 -1.160 2.130 1.00 0.00 O ATOM 354 CB PRO A 313 5.704 1.047 3.499 1.00 0.00 C ATOM 355 CG PRO A 313 4.538 1.344 4.377 1.00 0.00 C ATOM 356 CD PRO A 313 3.565 2.108 3.523 1.00 0.00 C ATOM 0 HA PRO A 313 5.753 1.221 1.299 1.00 0.00 H new ATOM 0 HB2 PRO A 313 6.226 0.148 3.826 1.00 0.00 H new ATOM 0 HB3 PRO A 313 6.429 1.861 3.516 1.00 0.00 H new ATOM 0 HG2 PRO A 313 4.089 0.425 4.755 1.00 0.00 H new ATOM 0 HG3 PRO A 313 4.841 1.931 5.244 1.00 0.00 H new ATOM 0 HD2 PRO A 313 2.533 1.913 3.816 1.00 0.00 H new ATOM 0 HD3 PRO A 313 3.720 3.184 3.601 1.00 0.00 H new ATOM 364 N PRO A 314 5.868 -1.288 1.204 1.00 0.00 N ATOM 365 CA PRO A 314 5.762 -2.714 0.879 1.00 0.00 C ATOM 366 C PRO A 314 5.362 -3.554 2.088 1.00 0.00 C ATOM 367 O PRO A 314 4.797 -4.638 1.944 1.00 0.00 O ATOM 368 CB PRO A 314 7.174 -3.080 0.414 1.00 0.00 C ATOM 369 CG PRO A 314 7.760 -1.798 -0.068 1.00 0.00 C ATOM 370 CD PRO A 314 7.163 -0.719 0.791 1.00 0.00 C ATOM 0 HA PRO A 314 4.992 -2.906 0.132 1.00 0.00 H new ATOM 0 HB2 PRO A 314 7.762 -3.502 1.229 1.00 0.00 H new ATOM 0 HB3 PRO A 314 7.148 -3.826 -0.380 1.00 0.00 H new ATOM 0 HG2 PRO A 314 8.846 -1.809 0.019 1.00 0.00 H new ATOM 0 HG3 PRO A 314 7.526 -1.633 -1.120 1.00 0.00 H new ATOM 0 HD2 PRO A 314 7.795 -0.494 1.650 1.00 0.00 H new ATOM 0 HD3 PRO A 314 7.035 0.211 0.237 1.00 0.00 H new ATOM 378 N LEU A 315 5.654 -3.042 3.280 1.00 0.00 N ATOM 379 CA LEU A 315 5.322 -3.740 4.516 1.00 0.00 C ATOM 380 C LEU A 315 4.746 -2.765 5.547 1.00 0.00 C ATOM 381 O LEU A 315 5.416 -1.812 5.942 1.00 0.00 O ATOM 382 CB LEU A 315 6.567 -4.428 5.084 1.00 0.00 C ATOM 383 CG LEU A 315 6.563 -5.956 4.986 1.00 0.00 C ATOM 384 CD1 LEU A 315 7.963 -6.477 4.704 1.00 0.00 C ATOM 385 CD2 LEU A 315 6.012 -6.568 6.265 1.00 0.00 C ATOM 0 H LEU A 315 6.120 -2.145 3.415 1.00 0.00 H new ATOM 0 HA LEU A 315 4.569 -4.496 4.294 1.00 0.00 H new ATOM 0 HB2 LEU A 315 7.444 -4.048 4.561 1.00 0.00 H new ATOM 0 HB3 LEU A 315 6.673 -4.146 6.132 1.00 0.00 H new ATOM 0 HG LEU A 315 5.917 -6.247 4.158 1.00 0.00 H new ATOM 0 HD11 LEU A 315 7.940 -7.565 4.638 1.00 0.00 H new ATOM 0 HD12 LEU A 315 8.322 -6.064 3.761 1.00 0.00 H new ATOM 0 HD13 LEU A 315 8.632 -6.177 5.510 1.00 0.00 H new ATOM 0 HD21 LEU A 315 6.016 -7.655 6.179 1.00 0.00 H new ATOM 0 HD22 LEU A 315 6.633 -6.268 7.109 1.00 0.00 H new ATOM 0 HD23 LEU A 315 4.991 -6.220 6.424 1.00 0.00 H new ATOM 397 N PRO A 316 3.494 -2.984 6.001 1.00 0.00 N ATOM 398 CA PRO A 316 2.655 -4.101 5.564 1.00 0.00 C ATOM 399 C PRO A 316 1.999 -3.833 4.217 1.00 0.00 C ATOM 400 O PRO A 316 1.910 -2.686 3.777 1.00 0.00 O ATOM 401 CB PRO A 316 1.600 -4.192 6.663 1.00 0.00 C ATOM 402 CG PRO A 316 1.459 -2.799 7.170 1.00 0.00 C ATOM 403 CD PRO A 316 2.803 -2.135 6.989 1.00 0.00 C ATOM 0 HA PRO A 316 3.227 -5.018 5.425 1.00 0.00 H new ATOM 0 HB2 PRO A 316 0.654 -4.569 6.273 1.00 0.00 H new ATOM 0 HB3 PRO A 316 1.912 -4.872 7.456 1.00 0.00 H new ATOM 0 HG2 PRO A 316 0.685 -2.263 6.620 1.00 0.00 H new ATOM 0 HG3 PRO A 316 1.164 -2.797 8.219 1.00 0.00 H new ATOM 0 HD2 PRO A 316 2.697 -1.111 6.630 1.00 0.00 H new ATOM 0 HD3 PRO A 316 3.354 -2.088 7.928 1.00 0.00 H new ATOM 411 N SER A 317 1.543 -4.894 3.561 1.00 0.00 N ATOM 412 CA SER A 317 0.898 -4.767 2.260 1.00 0.00 C ATOM 413 C SER A 317 -0.575 -4.391 2.407 1.00 0.00 C ATOM 414 O SER A 317 -1.446 -5.015 1.799 1.00 0.00 O ATOM 415 CB SER A 317 1.030 -6.074 1.476 1.00 0.00 C ATOM 416 OG SER A 317 2.333 -6.219 0.940 1.00 0.00 O ATOM 0 H SER A 317 1.608 -5.851 3.909 1.00 0.00 H new ATOM 0 HA SER A 317 1.399 -3.968 1.713 1.00 0.00 H new ATOM 0 HB2 SER A 317 0.806 -6.917 2.129 1.00 0.00 H new ATOM 0 HB3 SER A 317 0.298 -6.093 0.669 1.00 0.00 H new ATOM 0 HG SER A 317 2.946 -5.608 1.400 1.00 0.00 H new ATOM 422 N HIS A 318 -0.852 -3.364 3.208 1.00 0.00 N ATOM 423 CA HIS A 318 -2.223 -2.911 3.416 1.00 0.00 C ATOM 424 C HIS A 318 -2.264 -1.419 3.736 1.00 0.00 C ATOM 425 O HIS A 318 -1.477 -0.926 4.544 1.00 0.00 O ATOM 426 CB HIS A 318 -2.889 -3.717 4.536 1.00 0.00 C ATOM 427 CG HIS A 318 -2.392 -3.379 5.907 1.00 0.00 C ATOM 428 ND1 HIS A 318 -1.604 -4.230 6.655 1.00 0.00 N ATOM 429 CD2 HIS A 318 -2.577 -2.275 6.670 1.00 0.00 C ATOM 430 CE1 HIS A 318 -1.330 -3.665 7.817 1.00 0.00 C ATOM 431 NE2 HIS A 318 -1.907 -2.478 7.850 1.00 0.00 N ATOM 0 H HIS A 318 -0.148 -2.833 3.721 1.00 0.00 H new ATOM 0 HA HIS A 318 -2.777 -3.074 2.492 1.00 0.00 H new ATOM 0 HB2 HIS A 318 -3.965 -3.550 4.499 1.00 0.00 H new ATOM 0 HB3 HIS A 318 -2.725 -4.779 4.353 1.00 0.00 H new ATOM 0 HD2 HIS A 318 -3.146 -1.398 6.400 1.00 0.00 H new ATOM 0 HE1 HIS A 318 -0.735 -4.100 8.606 1.00 0.00 H new ATOM 0 HE2 HIS A 318 -1.862 -1.819 8.627 1.00 0.00 H new ATOM 440 N CYS A 319 -3.186 -0.706 3.096 1.00 0.00 N ATOM 441 CA CYS A 319 -3.329 0.731 3.310 1.00 0.00 C ATOM 442 C CYS A 319 -3.716 1.033 4.754 1.00 0.00 C ATOM 443 O CYS A 319 -4.798 0.663 5.207 1.00 0.00 O ATOM 444 CB CYS A 319 -4.379 1.306 2.358 1.00 0.00 C ATOM 445 SG CYS A 319 -4.531 3.104 2.434 1.00 0.00 S ATOM 0 H CYS A 319 -3.846 -1.100 2.425 1.00 0.00 H new ATOM 0 HA CYS A 319 -2.366 1.200 3.107 1.00 0.00 H new ATOM 0 HB2 CYS A 319 -4.128 1.015 1.338 1.00 0.00 H new ATOM 0 HB3 CYS A 319 -5.346 0.860 2.588 1.00 0.00 H new ATOM 0 HG CYS A 319 -5.246 3.522 1.432 1.00 0.00 H new ATOM 450 N ASN A 320 -2.827 1.711 5.470 1.00 0.00 N ATOM 451 CA ASN A 320 -3.077 2.064 6.864 1.00 0.00 C ATOM 452 C ASN A 320 -4.234 3.054 6.992 1.00 0.00 C ATOM 453 O ASN A 320 -4.758 3.269 8.085 1.00 0.00 O ATOM 454 CB ASN A 320 -1.815 2.657 7.493 1.00 0.00 C ATOM 455 CG ASN A 320 -0.677 1.657 7.558 1.00 0.00 C ATOM 456 OD1 ASN A 320 -0.495 0.970 8.563 1.00 0.00 O ATOM 457 ND2 ASN A 320 0.097 1.570 6.482 1.00 0.00 N ATOM 0 H ASN A 320 -1.927 2.028 5.110 1.00 0.00 H new ATOM 0 HA ASN A 320 -3.352 1.152 7.393 1.00 0.00 H new ATOM 0 HB2 ASN A 320 -1.499 3.526 6.916 1.00 0.00 H new ATOM 0 HB3 ASN A 320 -2.044 3.008 8.499 1.00 0.00 H new ATOM 0 HD21 ASN A 320 0.878 0.914 6.467 1.00 0.00 H new ATOM 0 HD22 ASN A 320 -0.090 2.159 5.670 1.00 0.00 H new ATOM 464 N ARG A 321 -4.627 3.658 5.874 1.00 0.00 N ATOM 465 CA ARG A 321 -5.717 4.628 5.872 1.00 0.00 C ATOM 466 C ARG A 321 -7.074 3.942 5.732 1.00 0.00 C ATOM 467 O ARG A 321 -7.830 3.838 6.698 1.00 0.00 O ATOM 468 CB ARG A 321 -5.522 5.636 4.737 1.00 0.00 C ATOM 469 CG ARG A 321 -5.012 6.990 5.207 1.00 0.00 C ATOM 470 CD ARG A 321 -6.102 8.048 5.150 1.00 0.00 C ATOM 471 NE ARG A 321 -5.699 9.287 5.811 1.00 0.00 N ATOM 472 CZ ARG A 321 -6.553 10.239 6.183 1.00 0.00 C ATOM 473 NH1 ARG A 321 -7.854 10.099 5.958 1.00 0.00 N ATOM 474 NH2 ARG A 321 -6.104 11.334 6.780 1.00 0.00 N ATOM 0 H ARG A 321 -4.207 3.493 4.959 1.00 0.00 H new ATOM 0 HA ARG A 321 -5.701 5.151 6.828 1.00 0.00 H new ATOM 0 HB2 ARG A 321 -4.819 5.224 4.013 1.00 0.00 H new ATOM 0 HB3 ARG A 321 -6.470 5.774 4.218 1.00 0.00 H new ATOM 0 HG2 ARG A 321 -4.639 6.905 6.228 1.00 0.00 H new ATOM 0 HG3 ARG A 321 -4.171 7.299 4.586 1.00 0.00 H new ATOM 0 HD2 ARG A 321 -6.350 8.257 4.109 1.00 0.00 H new ATOM 0 HD3 ARG A 321 -7.006 7.663 5.622 1.00 0.00 H new ATOM 0 HE ARG A 321 -4.707 9.431 5.998 1.00 0.00 H new ATOM 0 HH11 ARG A 321 -8.204 9.259 5.498 1.00 0.00 H new ATOM 0 HH12 ARG A 321 -8.503 10.832 6.245 1.00 0.00 H new ATOM 0 HH21 ARG A 321 -5.105 11.447 6.954 1.00 0.00 H new ATOM 0 HH22 ARG A 321 -6.757 12.064 7.065 1.00 0.00 H new ATOM 488 N CYS A 322 -7.384 3.492 4.520 1.00 0.00 N ATOM 489 CA CYS A 322 -8.660 2.836 4.249 1.00 0.00 C ATOM 490 C CYS A 322 -8.621 1.347 4.597 1.00 0.00 C ATOM 491 O CYS A 322 -9.657 0.743 4.873 1.00 0.00 O ATOM 492 CB CYS A 322 -9.050 3.026 2.778 1.00 0.00 C ATOM 493 SG CYS A 322 -8.228 1.895 1.626 1.00 0.00 S ATOM 0 H CYS A 322 -6.770 3.569 3.710 1.00 0.00 H new ATOM 0 HA CYS A 322 -9.412 3.303 4.885 1.00 0.00 H new ATOM 0 HB2 CYS A 322 -10.128 2.900 2.683 1.00 0.00 H new ATOM 0 HB3 CYS A 322 -8.822 4.051 2.485 1.00 0.00 H new ATOM 0 HG CYS A 322 -7.368 2.555 0.909 1.00 0.00 H new ATOM 498 N TRP A 323 -7.428 0.755 4.576 1.00 0.00 N ATOM 499 CA TRP A 323 -7.279 -0.665 4.882 1.00 0.00 C ATOM 500 C TRP A 323 -7.883 -1.522 3.771 1.00 0.00 C ATOM 501 O TRP A 323 -8.632 -2.464 4.032 1.00 0.00 O ATOM 502 CB TRP A 323 -7.937 -0.994 6.228 1.00 0.00 C ATOM 503 CG TRP A 323 -6.983 -1.568 7.231 1.00 0.00 C ATOM 504 CD1 TRP A 323 -6.476 -0.942 8.333 1.00 0.00 C ATOM 505 CD2 TRP A 323 -6.421 -2.885 7.222 1.00 0.00 C ATOM 506 NE1 TRP A 323 -5.633 -1.789 9.010 1.00 0.00 N ATOM 507 CE2 TRP A 323 -5.583 -2.988 8.349 1.00 0.00 C ATOM 508 CE3 TRP A 323 -6.545 -3.988 6.373 1.00 0.00 C ATOM 509 CZ2 TRP A 323 -4.873 -4.149 8.646 1.00 0.00 C ATOM 510 CZ3 TRP A 323 -5.840 -5.140 6.669 1.00 0.00 C ATOM 511 CH2 TRP A 323 -5.014 -5.212 7.798 1.00 0.00 C ATOM 0 H TRP A 323 -6.556 1.234 4.352 1.00 0.00 H new ATOM 0 HA TRP A 323 -6.215 -0.891 4.950 1.00 0.00 H new ATOM 0 HB2 TRP A 323 -8.382 -0.087 6.638 1.00 0.00 H new ATOM 0 HB3 TRP A 323 -8.750 -1.702 6.064 1.00 0.00 H new ATOM 0 HD1 TRP A 323 -6.704 0.071 8.629 1.00 0.00 H new ATOM 0 HE1 TRP A 323 -5.126 -1.562 9.866 1.00 0.00 H new ATOM 0 HE3 TRP A 323 -7.180 -3.941 5.501 1.00 0.00 H new ATOM 0 HZ2 TRP A 323 -4.234 -4.207 9.515 1.00 0.00 H new ATOM 0 HZ3 TRP A 323 -5.928 -5.998 6.019 1.00 0.00 H new ATOM 0 HH2 TRP A 323 -4.477 -6.127 8.003 1.00 0.00 H new ATOM 522 N ALA A 324 -7.549 -1.186 2.528 1.00 0.00 N ATOM 523 CA ALA A 324 -8.055 -1.918 1.373 1.00 0.00 C ATOM 524 C ALA A 324 -7.263 -3.202 1.140 1.00 0.00 C ATOM 525 O ALA A 324 -7.753 -4.137 0.506 1.00 0.00 O ATOM 526 CB ALA A 324 -8.011 -1.038 0.132 1.00 0.00 C ATOM 0 H ALA A 324 -6.929 -0.410 2.296 1.00 0.00 H new ATOM 0 HA ALA A 324 -9.090 -2.194 1.576 1.00 0.00 H new ATOM 0 HB1 ALA A 324 -8.391 -1.596 -0.723 1.00 0.00 H new ATOM 0 HB2 ALA A 324 -8.627 -0.153 0.291 1.00 0.00 H new ATOM 0 HB3 ALA A 324 -6.983 -0.733 -0.062 1.00 0.00 H new ATOM 532 N LEU A 325 -6.035 -3.242 1.653 1.00 0.00 N ATOM 533 CA LEU A 325 -5.177 -4.411 1.495 1.00 0.00 C ATOM 534 C LEU A 325 -4.741 -4.570 0.042 1.00 0.00 C ATOM 535 O LEU A 325 -5.559 -4.494 -0.873 1.00 0.00 O ATOM 536 CB LEU A 325 -5.898 -5.677 1.964 1.00 0.00 C ATOM 537 CG LEU A 325 -4.984 -6.782 2.497 1.00 0.00 C ATOM 538 CD1 LEU A 325 -4.489 -6.441 3.895 1.00 0.00 C ATOM 539 CD2 LEU A 325 -5.711 -8.119 2.498 1.00 0.00 C ATOM 0 H LEU A 325 -5.613 -2.478 2.181 1.00 0.00 H new ATOM 0 HA LEU A 325 -4.291 -4.262 2.111 1.00 0.00 H new ATOM 0 HB2 LEU A 325 -6.607 -5.405 2.745 1.00 0.00 H new ATOM 0 HB3 LEU A 325 -6.478 -6.076 1.132 1.00 0.00 H new ATOM 0 HG LEU A 325 -4.119 -6.860 1.838 1.00 0.00 H new ATOM 0 HD11 LEU A 325 -3.841 -7.239 4.256 1.00 0.00 H new ATOM 0 HD12 LEU A 325 -3.931 -5.505 3.865 1.00 0.00 H new ATOM 0 HD13 LEU A 325 -5.341 -6.334 4.567 1.00 0.00 H new ATOM 0 HD21 LEU A 325 -5.047 -8.894 2.880 1.00 0.00 H new ATOM 0 HD22 LEU A 325 -6.594 -8.052 3.133 1.00 0.00 H new ATOM 0 HD23 LEU A 325 -6.014 -8.369 1.481 1.00 0.00 H new