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 -83:sc= -2.33! USER MOD Set 1.2: A 307 SER OG : rot 119:sc= 1.22 USER MOD Set 1.3: A 308 CYS SG : rot 180:sc= -0.634 USER MOD Set 1.4: A 312 ASN : amide:sc= -1.44! C(o=-1.7!,f=-8!) USER MOD Set 1.5: A 319 CYS SG : rot 164:sc= 0.951 USER MOD Set 1.6: A 322 CYS SG : rot -66:sc= 0.534 USER MOD Single : A 302 TYR OH : rot 180:sc= -0.0391 USER MOD Single : A 304 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 306 THR OG1 : rot -36:sc= 0.877 USER MOD Single : A 309 ASN : amide:sc= -0.245 X(o=-0.25,f=0.1) USER MOD Single : A 311 MET CE :methyl 135:sc= -2.6 (180deg=-3.5) USER MOD Single : A 317 SER OG : rot 180:sc= 0.00905 USER MOD Single : A 318 HIS : no HD1:sc= -4.24 K(o=-4.2,f=-3.7!) USER MOD Single : A 320 ASN : amide:sc= -0.244 X(o=-0.24,f=-0.32) USER MOD ----------------------------------------------------------------- ATOM 135 N LEU A 299 11.237 3.646 -0.393 1.00 0.00 N ATOM 136 CA LEU A 299 9.973 4.271 -0.766 1.00 0.00 C ATOM 137 C LEU A 299 9.546 3.859 -2.171 1.00 0.00 C ATOM 138 O LEU A 299 8.357 3.840 -2.490 1.00 0.00 O ATOM 139 CB LEU A 299 10.092 5.794 -0.684 1.00 0.00 C ATOM 140 CG LEU A 299 8.788 6.559 -0.912 1.00 0.00 C ATOM 141 CD1 LEU A 299 8.735 7.802 -0.037 1.00 0.00 C ATOM 142 CD2 LEU A 299 8.641 6.933 -2.380 1.00 0.00 C ATOM 0 HA LEU A 299 9.211 3.931 -0.065 1.00 0.00 H new ATOM 0 HB2 LEU A 299 10.484 6.060 0.297 1.00 0.00 H new ATOM 0 HB3 LEU A 299 10.824 6.126 -1.421 1.00 0.00 H new ATOM 0 HG LEU A 299 7.957 5.911 -0.635 1.00 0.00 H new ATOM 0 HD11 LEU A 299 7.799 8.332 -0.214 1.00 0.00 H new ATOM 0 HD12 LEU A 299 8.794 7.511 1.012 1.00 0.00 H new ATOM 0 HD13 LEU A 299 9.573 8.454 -0.281 1.00 0.00 H new ATOM 0 HD21 LEU A 299 7.708 7.477 -2.525 1.00 0.00 H new ATOM 0 HD22 LEU A 299 9.478 7.563 -2.681 1.00 0.00 H new ATOM 0 HD23 LEU A 299 8.631 6.028 -2.987 1.00 0.00 H new ATOM 154 N ALA A 300 10.523 3.537 -3.009 1.00 0.00 N ATOM 155 CA ALA A 300 10.254 3.133 -4.385 1.00 0.00 C ATOM 156 C ALA A 300 9.452 1.836 -4.445 1.00 0.00 C ATOM 157 O ALA A 300 8.686 1.613 -5.382 1.00 0.00 O ATOM 158 CB ALA A 300 11.559 2.981 -5.151 1.00 0.00 C ATOM 0 H ALA A 300 11.512 3.548 -2.760 1.00 0.00 H new ATOM 0 HA ALA A 300 9.653 3.915 -4.850 1.00 0.00 H new ATOM 0 HB1 ALA A 300 11.346 2.679 -6.176 1.00 0.00 H new ATOM 0 HB2 ALA A 300 12.091 3.932 -5.156 1.00 0.00 H new ATOM 0 HB3 ALA A 300 12.177 2.222 -4.670 1.00 0.00 H new ATOM 164 N ASP A 301 9.636 0.982 -3.444 1.00 0.00 N ATOM 165 CA ASP A 301 8.931 -0.296 -3.392 1.00 0.00 C ATOM 166 C ASP A 301 7.461 -0.112 -3.014 1.00 0.00 C ATOM 167 O ASP A 301 6.671 -1.052 -3.105 1.00 0.00 O ATOM 168 CB ASP A 301 9.613 -1.230 -2.390 1.00 0.00 C ATOM 169 CG ASP A 301 10.910 -1.805 -2.926 1.00 0.00 C ATOM 170 OD1 ASP A 301 11.889 -1.041 -3.053 1.00 0.00 O ATOM 171 OD2 ASP A 301 10.946 -3.019 -3.218 1.00 0.00 O ATOM 0 H ASP A 301 10.265 1.150 -2.659 1.00 0.00 H new ATOM 0 HA ASP A 301 8.969 -0.738 -4.387 1.00 0.00 H new ATOM 0 HB2 ASP A 301 9.814 -0.685 -1.468 1.00 0.00 H new ATOM 0 HB3 ASP A 301 8.935 -2.045 -2.137 1.00 0.00 H new ATOM 176 N TYR A 302 7.099 1.093 -2.581 1.00 0.00 N ATOM 177 CA TYR A 302 5.728 1.383 -2.181 1.00 0.00 C ATOM 178 C TYR A 302 4.723 0.966 -3.251 1.00 0.00 C ATOM 179 O TYR A 302 5.098 0.610 -4.369 1.00 0.00 O ATOM 180 CB TYR A 302 5.578 2.869 -1.874 1.00 0.00 C ATOM 181 CG TYR A 302 6.031 3.216 -0.481 1.00 0.00 C ATOM 182 CD1 TYR A 302 7.155 2.612 0.058 1.00 0.00 C ATOM 183 CD2 TYR A 302 5.336 4.128 0.300 1.00 0.00 C ATOM 184 CE1 TYR A 302 7.579 2.903 1.331 1.00 0.00 C ATOM 185 CE2 TYR A 302 5.753 4.429 1.581 1.00 0.00 C ATOM 186 CZ TYR A 302 6.878 3.814 2.094 1.00 0.00 C ATOM 187 OH TYR A 302 7.300 4.110 3.371 1.00 0.00 O ATOM 0 H TYR A 302 7.738 1.884 -2.499 1.00 0.00 H new ATOM 0 HA TYR A 302 5.515 0.801 -1.284 1.00 0.00 H new ATOM 0 HB2 TYR A 302 6.156 3.446 -2.595 1.00 0.00 H new ATOM 0 HB3 TYR A 302 4.534 3.159 -1.997 1.00 0.00 H new ATOM 0 HD1 TYR A 302 7.708 1.898 -0.534 1.00 0.00 H new ATOM 0 HD2 TYR A 302 4.456 4.609 -0.100 1.00 0.00 H new ATOM 0 HE1 TYR A 302 8.458 2.421 1.733 1.00 0.00 H new ATOM 0 HE2 TYR A 302 5.203 5.141 2.178 1.00 0.00 H new ATOM 0 HH TYR A 302 6.696 4.771 3.770 1.00 0.00 H new ATOM 197 N TRP A 303 3.442 1.017 -2.897 1.00 0.00 N ATOM 198 CA TRP A 303 2.374 0.648 -3.819 1.00 0.00 C ATOM 199 C TRP A 303 1.201 1.618 -3.704 1.00 0.00 C ATOM 200 O TRP A 303 1.061 2.324 -2.704 1.00 0.00 O ATOM 201 CB TRP A 303 1.901 -0.779 -3.541 1.00 0.00 C ATOM 202 CG TRP A 303 1.549 -1.020 -2.105 1.00 0.00 C ATOM 203 CD1 TRP A 303 2.417 -1.233 -1.072 1.00 0.00 C ATOM 204 CD2 TRP A 303 0.233 -1.075 -1.542 1.00 0.00 C ATOM 205 NE1 TRP A 303 1.722 -1.416 0.098 1.00 0.00 N ATOM 206 CE2 TRP A 303 0.380 -1.323 -0.164 1.00 0.00 C ATOM 207 CE3 TRP A 303 -1.053 -0.937 -2.070 1.00 0.00 C ATOM 208 CZ2 TRP A 303 -0.714 -1.436 0.692 1.00 0.00 C ATOM 209 CZ3 TRP A 303 -2.138 -1.050 -1.219 1.00 0.00 C ATOM 210 CH2 TRP A 303 -1.962 -1.297 0.148 1.00 0.00 C ATOM 0 H TRP A 303 3.118 1.311 -1.976 1.00 0.00 H new ATOM 0 HA TRP A 303 2.768 0.699 -4.834 1.00 0.00 H new ATOM 0 HB2 TRP A 303 1.031 -0.993 -4.161 1.00 0.00 H new ATOM 0 HB3 TRP A 303 2.683 -1.478 -3.838 1.00 0.00 H new ATOM 0 HD1 TRP A 303 3.493 -1.254 -1.162 1.00 0.00 H new ATOM 0 HE1 TRP A 303 2.137 -1.592 1.013 1.00 0.00 H new ATOM 0 HE3 TRP A 303 -1.198 -0.746 -3.123 1.00 0.00 H new ATOM 0 HZ2 TRP A 303 -0.582 -1.626 1.747 1.00 0.00 H new ATOM 0 HZ3 TRP A 303 -3.137 -0.946 -1.616 1.00 0.00 H new ATOM 0 HH2 TRP A 303 -2.829 -1.380 0.786 1.00 0.00 H new ATOM 221 N LYS A 304 0.364 1.647 -4.737 1.00 0.00 N ATOM 222 CA LYS A 304 -0.797 2.529 -4.758 1.00 0.00 C ATOM 223 C LYS A 304 -2.067 1.776 -4.371 1.00 0.00 C ATOM 224 O LYS A 304 -2.385 0.739 -4.955 1.00 0.00 O ATOM 225 CB LYS A 304 -0.964 3.152 -6.145 1.00 0.00 C ATOM 226 CG LYS A 304 -1.943 4.314 -6.178 1.00 0.00 C ATOM 227 CD LYS A 304 -1.319 5.585 -5.622 1.00 0.00 C ATOM 228 CE LYS A 304 -0.866 6.516 -6.736 1.00 0.00 C ATOM 229 NZ LYS A 304 -1.825 7.635 -6.948 1.00 0.00 N ATOM 0 H LYS A 304 0.469 1.069 -5.571 1.00 0.00 H new ATOM 0 HA LYS A 304 -0.631 3.320 -4.027 1.00 0.00 H new ATOM 0 HB2 LYS A 304 0.008 3.497 -6.498 1.00 0.00 H new ATOM 0 HB3 LYS A 304 -1.302 2.384 -6.841 1.00 0.00 H new ATOM 0 HG2 LYS A 304 -2.270 4.486 -7.203 1.00 0.00 H new ATOM 0 HG3 LYS A 304 -2.831 4.060 -5.599 1.00 0.00 H new ATOM 0 HD2 LYS A 304 -2.041 6.099 -4.988 1.00 0.00 H new ATOM 0 HD3 LYS A 304 -0.467 5.328 -4.992 1.00 0.00 H new ATOM 0 HE2 LYS A 304 0.117 6.921 -6.494 1.00 0.00 H new ATOM 0 HE3 LYS A 304 -0.758 5.950 -7.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 304 -1.480 8.247 -7.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 304 -2.757 7.250 -7.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 304 -1.909 8.191 -6.073 1.00 0.00 H new ATOM 243 N CYS A 305 -2.789 2.303 -3.388 1.00 0.00 N ATOM 244 CA CYS A 305 -4.025 1.676 -2.929 1.00 0.00 C ATOM 245 C CYS A 305 -5.053 1.622 -4.056 1.00 0.00 C ATOM 246 O CYS A 305 -5.367 2.638 -4.675 1.00 0.00 O ATOM 247 CB CYS A 305 -4.599 2.433 -1.732 1.00 0.00 C ATOM 248 SG CYS A 305 -5.853 1.511 -0.815 1.00 0.00 S ATOM 0 H CYS A 305 -2.541 3.160 -2.894 1.00 0.00 H new ATOM 0 HA CYS A 305 -3.793 0.657 -2.620 1.00 0.00 H new ATOM 0 HB2 CYS A 305 -3.785 2.693 -1.055 1.00 0.00 H new ATOM 0 HB3 CYS A 305 -5.034 3.369 -2.081 1.00 0.00 H new ATOM 0 HG CYS A 305 -7.006 1.646 -1.401 1.00 0.00 H new ATOM 254 N THR A 306 -5.566 0.425 -4.321 1.00 0.00 N ATOM 255 CA THR A 306 -6.549 0.224 -5.383 1.00 0.00 C ATOM 256 C THR A 306 -7.920 0.802 -5.028 1.00 0.00 C ATOM 257 O THR A 306 -8.854 0.707 -5.822 1.00 0.00 O ATOM 258 CB THR A 306 -6.685 -1.267 -5.694 1.00 0.00 C ATOM 259 OG1 THR A 306 -7.601 -1.477 -6.754 1.00 0.00 O ATOM 260 CG2 THR A 306 -7.158 -2.084 -4.511 1.00 0.00 C ATOM 0 H THR A 306 -5.317 -0.424 -3.814 1.00 0.00 H new ATOM 0 HA THR A 306 -6.186 0.758 -6.261 1.00 0.00 H new ATOM 0 HB THR A 306 -5.683 -1.598 -5.967 1.00 0.00 H new ATOM 0 HG1 THR A 306 -8.328 -0.822 -6.693 1.00 0.00 H new ATOM 0 HG21 THR A 306 -7.233 -3.132 -4.800 1.00 0.00 H new ATOM 0 HG22 THR A 306 -6.446 -1.983 -3.691 1.00 0.00 H new ATOM 0 HG23 THR A 306 -8.136 -1.725 -4.189 1.00 0.00 H new ATOM 268 N SER A 307 -8.051 1.395 -3.842 1.00 0.00 N ATOM 269 CA SER A 307 -9.326 1.968 -3.428 1.00 0.00 C ATOM 270 C SER A 307 -9.220 3.476 -3.258 1.00 0.00 C ATOM 271 O SER A 307 -9.945 4.238 -3.898 1.00 0.00 O ATOM 272 CB SER A 307 -9.795 1.328 -2.120 1.00 0.00 C ATOM 273 OG SER A 307 -8.696 1.026 -1.276 1.00 0.00 O ATOM 0 H SER A 307 -7.299 1.490 -3.160 1.00 0.00 H new ATOM 0 HA SER A 307 -10.057 1.762 -4.210 1.00 0.00 H new ATOM 0 HB2 SER A 307 -10.478 2.004 -1.605 1.00 0.00 H new ATOM 0 HB3 SER A 307 -10.352 0.417 -2.337 1.00 0.00 H new ATOM 0 HG SER A 307 -8.781 1.525 -0.437 1.00 0.00 H new ATOM 279 N CYS A 308 -8.321 3.897 -2.383 1.00 0.00 N ATOM 280 CA CYS A 308 -8.123 5.313 -2.109 1.00 0.00 C ATOM 281 C CYS A 308 -6.963 5.899 -2.921 1.00 0.00 C ATOM 282 O CYS A 308 -6.826 7.118 -3.025 1.00 0.00 O ATOM 283 CB CYS A 308 -7.896 5.518 -0.610 1.00 0.00 C ATOM 284 SG CYS A 308 -6.204 5.216 -0.052 1.00 0.00 S ATOM 0 H CYS A 308 -7.714 3.276 -1.848 1.00 0.00 H new ATOM 0 HA CYS A 308 -9.023 5.847 -2.415 1.00 0.00 H new ATOM 0 HB2 CYS A 308 -8.172 6.540 -0.351 1.00 0.00 H new ATOM 0 HB3 CYS A 308 -8.568 4.858 -0.061 1.00 0.00 H new ATOM 0 HG CYS A 308 -6.127 5.420 1.229 1.00 0.00 H new ATOM 290 N ASN A 309 -6.134 5.031 -3.499 1.00 0.00 N ATOM 291 CA ASN A 309 -4.998 5.480 -4.299 1.00 0.00 C ATOM 292 C ASN A 309 -4.000 6.275 -3.457 1.00 0.00 C ATOM 293 O ASN A 309 -3.785 7.465 -3.688 1.00 0.00 O ATOM 294 CB ASN A 309 -5.486 6.328 -5.476 1.00 0.00 C ATOM 295 CG ASN A 309 -5.593 5.527 -6.760 1.00 0.00 C ATOM 296 OD1 ASN A 309 -5.682 4.301 -6.733 1.00 0.00 O ATOM 297 ND2 ASN A 309 -5.584 6.221 -7.892 1.00 0.00 N ATOM 0 H ASN A 309 -6.228 4.018 -3.428 1.00 0.00 H new ATOM 0 HA ASN A 309 -4.486 4.596 -4.679 1.00 0.00 H new ATOM 0 HB2 ASN A 309 -6.460 6.754 -5.234 1.00 0.00 H new ATOM 0 HB3 ASN A 309 -4.802 7.163 -5.627 1.00 0.00 H new ATOM 0 HD21 ASN A 309 -5.653 5.737 -8.787 1.00 0.00 H new ATOM 0 HD22 ASN A 309 -5.508 7.238 -7.866 1.00 0.00 H new ATOM 304 N GLU A 310 -3.385 5.607 -2.485 1.00 0.00 N ATOM 305 CA GLU A 310 -2.403 6.247 -1.617 1.00 0.00 C ATOM 306 C GLU A 310 -1.066 5.517 -1.690 1.00 0.00 C ATOM 307 O GLU A 310 -0.983 4.409 -2.218 1.00 0.00 O ATOM 308 CB GLU A 310 -2.905 6.270 -0.175 1.00 0.00 C ATOM 309 CG GLU A 310 -2.145 7.231 0.728 1.00 0.00 C ATOM 310 CD GLU A 310 -2.002 8.614 0.123 1.00 0.00 C ATOM 311 OE1 GLU A 310 -2.998 9.368 0.123 1.00 0.00 O ATOM 312 OE2 GLU A 310 -0.894 8.945 -0.348 1.00 0.00 O ATOM 0 H GLU A 310 -3.550 4.622 -2.279 1.00 0.00 H new ATOM 0 HA GLU A 310 -2.261 7.272 -1.959 1.00 0.00 H new ATOM 0 HB2 GLU A 310 -3.960 6.543 -0.172 1.00 0.00 H new ATOM 0 HB3 GLU A 310 -2.834 5.265 0.240 1.00 0.00 H new ATOM 0 HG2 GLU A 310 -2.661 7.309 1.685 1.00 0.00 H new ATOM 0 HG3 GLU A 310 -1.155 6.824 0.933 1.00 0.00 H new ATOM 319 N MET A 311 -0.024 6.144 -1.158 1.00 0.00 N ATOM 320 CA MET A 311 1.310 5.553 -1.167 1.00 0.00 C ATOM 321 C MET A 311 1.605 4.835 0.146 1.00 0.00 C ATOM 322 O MET A 311 1.882 5.472 1.163 1.00 0.00 O ATOM 323 CB MET A 311 2.367 6.632 -1.415 1.00 0.00 C ATOM 324 CG MET A 311 2.422 7.109 -2.858 1.00 0.00 C ATOM 325 SD MET A 311 4.099 7.131 -3.522 1.00 0.00 S ATOM 326 CE MET A 311 4.537 5.400 -3.387 1.00 0.00 C ATOM 0 H MET A 311 -0.076 7.061 -0.715 1.00 0.00 H new ATOM 0 HA MET A 311 1.345 4.821 -1.974 1.00 0.00 H new ATOM 0 HB2 MET A 311 2.163 7.484 -0.767 1.00 0.00 H new ATOM 0 HB3 MET A 311 3.345 6.243 -1.132 1.00 0.00 H new ATOM 0 HG2 MET A 311 1.800 6.460 -3.475 1.00 0.00 H new ATOM 0 HG3 MET A 311 1.998 8.111 -2.921 1.00 0.00 H new ATOM 0 HE1 MET A 311 5.017 5.073 -4.309 1.00 0.00 H new ATOM 0 HE2 MET A 311 5.224 5.263 -2.552 1.00 0.00 H new ATOM 0 HE3 MET A 311 3.637 4.809 -3.217 1.00 0.00 H new ATOM 336 N ASN A 312 1.546 3.507 0.119 1.00 0.00 N ATOM 337 CA ASN A 312 1.810 2.709 1.311 1.00 0.00 C ATOM 338 C ASN A 312 3.069 1.863 1.142 1.00 0.00 C ATOM 339 O ASN A 312 3.373 1.401 0.042 1.00 0.00 O ATOM 340 CB ASN A 312 0.618 1.806 1.621 1.00 0.00 C ATOM 341 CG ASN A 312 -0.355 2.453 2.582 1.00 0.00 C ATOM 342 OD1 ASN A 312 -0.265 2.269 3.797 1.00 0.00 O ATOM 343 ND2 ASN A 312 -1.295 3.216 2.041 1.00 0.00 N ATOM 0 H ASN A 312 1.318 2.962 -0.713 1.00 0.00 H new ATOM 0 HA ASN A 312 1.967 3.396 2.143 1.00 0.00 H new ATOM 0 HB2 ASN A 312 0.101 1.559 0.694 1.00 0.00 H new ATOM 0 HB3 ASN A 312 0.976 0.868 2.046 1.00 0.00 H new ATOM 0 HD21 ASN A 312 -1.982 3.679 2.637 1.00 0.00 H new ATOM 0 HD22 ASN A 312 -1.331 3.340 1.029 1.00 0.00 H new ATOM 350 N PRO A 313 3.821 1.647 2.236 1.00 0.00 N ATOM 351 CA PRO A 313 5.050 0.850 2.204 1.00 0.00 C ATOM 352 C PRO A 313 4.775 -0.628 1.941 1.00 0.00 C ATOM 353 O PRO A 313 3.733 -1.154 2.336 1.00 0.00 O ATOM 354 CB PRO A 313 5.640 1.043 3.604 1.00 0.00 C ATOM 355 CG PRO A 313 4.473 1.385 4.463 1.00 0.00 C ATOM 356 CD PRO A 313 3.530 2.161 3.587 1.00 0.00 C ATOM 0 HA PRO A 313 5.717 1.164 1.401 1.00 0.00 H new ATOM 0 HB2 PRO A 313 6.136 0.137 3.953 1.00 0.00 H new ATOM 0 HB3 PRO A 313 6.385 1.839 3.613 1.00 0.00 H new ATOM 0 HG2 PRO A 313 3.995 0.485 4.850 1.00 0.00 H new ATOM 0 HG3 PRO A 313 4.782 1.977 5.325 1.00 0.00 H new ATOM 0 HD2 PRO A 313 2.490 1.992 3.866 1.00 0.00 H new ATOM 0 HD3 PRO A 313 3.708 3.234 3.656 1.00 0.00 H new ATOM 364 N PRO A 314 5.709 -1.322 1.266 1.00 0.00 N ATOM 365 CA PRO A 314 5.560 -2.746 0.951 1.00 0.00 C ATOM 366 C PRO A 314 5.127 -3.569 2.161 1.00 0.00 C ATOM 367 O PRO A 314 4.404 -4.556 2.026 1.00 0.00 O ATOM 368 CB PRO A 314 6.963 -3.154 0.503 1.00 0.00 C ATOM 369 CG PRO A 314 7.560 -1.906 -0.050 1.00 0.00 C ATOM 370 CD PRO A 314 6.982 -0.773 0.757 1.00 0.00 C ATOM 0 HA PRO A 314 4.788 -2.919 0.201 1.00 0.00 H new ATOM 0 HB2 PRO A 314 7.550 -3.538 1.338 1.00 0.00 H new ATOM 0 HB3 PRO A 314 6.925 -3.942 -0.249 1.00 0.00 H new ATOM 0 HG2 PRO A 314 8.647 -1.926 0.029 1.00 0.00 H new ATOM 0 HG3 PRO A 314 7.319 -1.794 -1.107 1.00 0.00 H new ATOM 0 HD2 PRO A 314 7.646 -0.481 1.570 1.00 0.00 H new ATOM 0 HD3 PRO A 314 6.820 0.114 0.144 1.00 0.00 H new ATOM 378 N LEU A 315 5.573 -3.155 3.342 1.00 0.00 N ATOM 379 CA LEU A 315 5.232 -3.854 4.576 1.00 0.00 C ATOM 380 C LEU A 315 4.886 -2.858 5.686 1.00 0.00 C ATOM 381 O LEU A 315 5.715 -2.028 6.057 1.00 0.00 O ATOM 382 CB LEU A 315 6.396 -4.742 5.020 1.00 0.00 C ATOM 383 CG LEU A 315 6.028 -5.841 6.016 1.00 0.00 C ATOM 384 CD1 LEU A 315 5.302 -6.978 5.313 1.00 0.00 C ATOM 385 CD2 LEU A 315 7.273 -6.358 6.721 1.00 0.00 C ATOM 0 H LEU A 315 6.171 -2.339 3.471 1.00 0.00 H new ATOM 0 HA LEU A 315 4.359 -4.478 4.384 1.00 0.00 H new ATOM 0 HB2 LEU A 315 6.837 -5.205 4.137 1.00 0.00 H new ATOM 0 HB3 LEU A 315 7.165 -4.111 5.466 1.00 0.00 H new ATOM 0 HG LEU A 315 5.358 -5.417 6.765 1.00 0.00 H new ATOM 0 HD11 LEU A 315 5.048 -7.751 6.038 1.00 0.00 H new ATOM 0 HD12 LEU A 315 4.390 -6.598 4.853 1.00 0.00 H new ATOM 0 HD13 LEU A 315 5.947 -7.401 4.543 1.00 0.00 H new ATOM 0 HD21 LEU A 315 6.993 -7.140 7.427 1.00 0.00 H new ATOM 0 HD22 LEU A 315 7.966 -6.765 5.984 1.00 0.00 H new ATOM 0 HD23 LEU A 315 7.753 -5.540 7.258 1.00 0.00 H new ATOM 397 N PRO A 316 3.655 -2.920 6.235 1.00 0.00 N ATOM 398 CA PRO A 316 2.627 -3.888 5.832 1.00 0.00 C ATOM 399 C PRO A 316 2.074 -3.596 4.441 1.00 0.00 C ATOM 400 O PRO A 316 2.215 -2.487 3.927 1.00 0.00 O ATOM 401 CB PRO A 316 1.522 -3.720 6.889 1.00 0.00 C ATOM 402 CG PRO A 316 2.125 -2.885 7.970 1.00 0.00 C ATOM 403 CD PRO A 316 3.170 -2.041 7.303 1.00 0.00 C ATOM 0 HA PRO A 316 3.029 -4.900 5.780 1.00 0.00 H new ATOM 0 HB2 PRO A 316 0.643 -3.236 6.464 1.00 0.00 H new ATOM 0 HB3 PRO A 316 1.198 -4.687 7.275 1.00 0.00 H new ATOM 0 HG2 PRO A 316 1.370 -2.264 8.451 1.00 0.00 H new ATOM 0 HG3 PRO A 316 2.565 -3.510 8.747 1.00 0.00 H new ATOM 0 HD2 PRO A 316 2.752 -1.115 6.908 1.00 0.00 H new ATOM 0 HD3 PRO A 316 3.967 -1.762 7.992 1.00 0.00 H new ATOM 411 N SER A 317 1.445 -4.599 3.837 1.00 0.00 N ATOM 412 CA SER A 317 0.869 -4.449 2.505 1.00 0.00 C ATOM 413 C SER A 317 -0.595 -4.023 2.584 1.00 0.00 C ATOM 414 O SER A 317 -1.422 -4.463 1.785 1.00 0.00 O ATOM 415 CB SER A 317 0.990 -5.759 1.725 1.00 0.00 C ATOM 416 OG SER A 317 0.527 -6.855 2.493 1.00 0.00 O ATOM 0 H SER A 317 1.321 -5.524 4.248 1.00 0.00 H new ATOM 0 HA SER A 317 1.425 -3.669 1.984 1.00 0.00 H new ATOM 0 HB2 SER A 317 0.416 -5.690 0.801 1.00 0.00 H new ATOM 0 HB3 SER A 317 2.030 -5.923 1.442 1.00 0.00 H new ATOM 0 HG SER A 317 0.614 -7.680 1.971 1.00 0.00 H new ATOM 422 N HIS A 318 -0.908 -3.162 3.548 1.00 0.00 N ATOM 423 CA HIS A 318 -2.272 -2.675 3.725 1.00 0.00 C ATOM 424 C HIS A 318 -2.282 -1.166 3.945 1.00 0.00 C ATOM 425 O HIS A 318 -1.423 -0.624 4.639 1.00 0.00 O ATOM 426 CB HIS A 318 -2.943 -3.387 4.904 1.00 0.00 C ATOM 427 CG HIS A 318 -2.385 -3.002 6.240 1.00 0.00 C ATOM 428 ND1 HIS A 318 -1.537 -3.814 6.965 1.00 0.00 N ATOM 429 CD2 HIS A 318 -2.559 -1.885 6.984 1.00 0.00 C ATOM 430 CE1 HIS A 318 -1.215 -3.212 8.096 1.00 0.00 C ATOM 431 NE2 HIS A 318 -1.821 -2.041 8.132 1.00 0.00 N ATOM 0 H HIS A 318 -0.236 -2.788 4.218 1.00 0.00 H new ATOM 0 HA HIS A 318 -2.834 -2.894 2.817 1.00 0.00 H new ATOM 0 HB2 HIS A 318 -4.010 -3.167 4.889 1.00 0.00 H new ATOM 0 HB3 HIS A 318 -2.838 -4.464 4.773 1.00 0.00 H new ATOM 0 HD2 HIS A 318 -3.165 -1.030 6.724 1.00 0.00 H new ATOM 0 HE1 HIS A 318 -0.566 -3.611 8.861 1.00 0.00 H new ATOM 0 HE2 HIS A 318 -1.753 -1.361 8.890 1.00 0.00 H new ATOM 440 N CYS A 319 -3.258 -0.492 3.345 1.00 0.00 N ATOM 441 CA CYS A 319 -3.373 0.956 3.472 1.00 0.00 C ATOM 442 C CYS A 319 -3.543 1.372 4.928 1.00 0.00 C ATOM 443 O CYS A 319 -4.533 1.031 5.572 1.00 0.00 O ATOM 444 CB CYS A 319 -4.551 1.472 2.647 1.00 0.00 C ATOM 445 SG CYS A 319 -4.496 3.251 2.333 1.00 0.00 S ATOM 0 H CYS A 319 -3.979 -0.924 2.767 1.00 0.00 H new ATOM 0 HA CYS A 319 -2.450 1.395 3.095 1.00 0.00 H new ATOM 0 HB2 CYS A 319 -4.574 0.944 1.693 1.00 0.00 H new ATOM 0 HB3 CYS A 319 -5.479 1.232 3.166 1.00 0.00 H new ATOM 0 HG CYS A 319 -5.310 3.546 1.363 1.00 0.00 H new ATOM 450 N ASN A 320 -2.573 2.119 5.442 1.00 0.00 N ATOM 451 CA ASN A 320 -2.622 2.587 6.822 1.00 0.00 C ATOM 452 C ASN A 320 -3.742 3.608 7.024 1.00 0.00 C ATOM 453 O ASN A 320 -4.060 3.973 8.156 1.00 0.00 O ATOM 454 CB ASN A 320 -1.280 3.203 7.219 1.00 0.00 C ATOM 455 CG ASN A 320 -0.103 2.327 6.833 1.00 0.00 C ATOM 456 OD1 ASN A 320 0.895 2.807 6.297 1.00 0.00 O ATOM 457 ND2 ASN A 320 -0.216 1.032 7.106 1.00 0.00 N ATOM 0 H ASN A 320 -1.744 2.413 4.925 1.00 0.00 H new ATOM 0 HA ASN A 320 -2.827 1.726 7.459 1.00 0.00 H new ATOM 0 HB2 ASN A 320 -1.176 4.177 6.742 1.00 0.00 H new ATOM 0 HB3 ASN A 320 -1.266 3.372 8.296 1.00 0.00 H new ATOM 0 HD21 ASN A 320 0.543 0.393 6.870 1.00 0.00 H new ATOM 0 HD22 ASN A 320 -1.062 0.677 7.552 1.00 0.00 H new ATOM 464 N ARG A 321 -4.335 4.074 5.925 1.00 0.00 N ATOM 465 CA ARG A 321 -5.409 5.058 5.999 1.00 0.00 C ATOM 466 C ARG A 321 -6.783 4.400 5.870 1.00 0.00 C ATOM 467 O ARG A 321 -7.545 4.347 6.835 1.00 0.00 O ATOM 468 CB ARG A 321 -5.232 6.114 4.905 1.00 0.00 C ATOM 469 CG ARG A 321 -5.444 7.537 5.395 1.00 0.00 C ATOM 470 CD ARG A 321 -6.845 8.034 5.075 1.00 0.00 C ATOM 471 NE ARG A 321 -7.203 9.208 5.868 1.00 0.00 N ATOM 472 CZ ARG A 321 -8.273 9.964 5.633 1.00 0.00 C ATOM 473 NH1 ARG A 321 -9.092 9.673 4.630 1.00 0.00 N ATOM 474 NH2 ARG A 321 -8.525 11.013 6.404 1.00 0.00 N ATOM 0 H ARG A 321 -4.090 3.786 4.978 1.00 0.00 H new ATOM 0 HA ARG A 321 -5.355 5.536 6.977 1.00 0.00 H new ATOM 0 HB2 ARG A 321 -4.229 6.028 4.487 1.00 0.00 H new ATOM 0 HB3 ARG A 321 -5.933 5.909 4.096 1.00 0.00 H new ATOM 0 HG2 ARG A 321 -5.278 7.581 6.471 1.00 0.00 H new ATOM 0 HG3 ARG A 321 -4.709 8.195 4.932 1.00 0.00 H new ATOM 0 HD2 ARG A 321 -6.910 8.279 4.015 1.00 0.00 H new ATOM 0 HD3 ARG A 321 -7.564 7.237 5.262 1.00 0.00 H new ATOM 0 HE ARG A 321 -6.597 9.463 6.648 1.00 0.00 H new ATOM 0 HH11 ARG A 321 -8.903 8.867 4.035 1.00 0.00 H new ATOM 0 HH12 ARG A 321 -9.911 10.256 4.454 1.00 0.00 H new ATOM 0 HH21 ARG A 321 -7.899 11.240 7.177 1.00 0.00 H new ATOM 0 HH22 ARG A 321 -9.345 11.593 6.224 1.00 0.00 H new ATOM 488 N CYS A 322 -7.100 3.916 4.672 1.00 0.00 N ATOM 489 CA CYS A 322 -8.393 3.283 4.422 1.00 0.00 C ATOM 490 C CYS A 322 -8.372 1.790 4.758 1.00 0.00 C ATOM 491 O CYS A 322 -9.422 1.154 4.843 1.00 0.00 O ATOM 492 CB CYS A 322 -8.819 3.503 2.963 1.00 0.00 C ATOM 493 SG CYS A 322 -8.181 2.281 1.785 1.00 0.00 S ATOM 0 H CYS A 322 -6.482 3.949 3.861 1.00 0.00 H new ATOM 0 HA CYS A 322 -9.124 3.753 5.080 1.00 0.00 H new ATOM 0 HB2 CYS A 322 -9.908 3.499 2.914 1.00 0.00 H new ATOM 0 HB3 CYS A 322 -8.490 4.494 2.650 1.00 0.00 H new ATOM 0 HG CYS A 322 -6.888 2.390 1.705 1.00 0.00 H new ATOM 498 N TRP A 323 -7.178 1.230 4.944 1.00 0.00 N ATOM 499 CA TRP A 323 -7.044 -0.188 5.265 1.00 0.00 C ATOM 500 C TRP A 323 -7.505 -1.058 4.100 1.00 0.00 C ATOM 501 O TRP A 323 -8.584 -1.649 4.141 1.00 0.00 O ATOM 502 CB TRP A 323 -7.845 -0.528 6.526 1.00 0.00 C ATOM 503 CG TRP A 323 -6.985 -0.725 7.737 1.00 0.00 C ATOM 504 CD1 TRP A 323 -6.301 0.238 8.423 1.00 0.00 C ATOM 505 CD2 TRP A 323 -6.713 -1.963 8.404 1.00 0.00 C ATOM 506 NE1 TRP A 323 -5.623 -0.325 9.476 1.00 0.00 N ATOM 507 CE2 TRP A 323 -5.859 -1.674 9.486 1.00 0.00 C ATOM 508 CE3 TRP A 323 -7.109 -3.286 8.193 1.00 0.00 C ATOM 509 CZ2 TRP A 323 -5.396 -2.661 10.353 1.00 0.00 C ATOM 510 CZ3 TRP A 323 -6.648 -4.265 9.054 1.00 0.00 C ATOM 511 CH2 TRP A 323 -5.800 -3.948 10.122 1.00 0.00 C ATOM 0 H TRP A 323 -6.294 1.734 4.878 1.00 0.00 H new ATOM 0 HA TRP A 323 -5.990 -0.394 5.450 1.00 0.00 H new ATOM 0 HB2 TRP A 323 -8.559 0.272 6.722 1.00 0.00 H new ATOM 0 HB3 TRP A 323 -8.423 -1.435 6.348 1.00 0.00 H new ATOM 0 HD1 TRP A 323 -6.294 1.289 8.174 1.00 0.00 H new ATOM 0 HE1 TRP A 323 -5.039 0.180 10.142 1.00 0.00 H new ATOM 0 HE3 TRP A 323 -7.763 -3.540 7.372 1.00 0.00 H new ATOM 0 HZ2 TRP A 323 -4.742 -2.419 11.178 1.00 0.00 H new ATOM 0 HZ3 TRP A 323 -6.947 -5.291 8.900 1.00 0.00 H new ATOM 0 HH2 TRP A 323 -5.458 -4.735 10.777 1.00 0.00 H new ATOM 522 N ALA A 324 -6.677 -1.132 3.062 1.00 0.00 N ATOM 523 CA ALA A 324 -6.996 -1.931 1.886 1.00 0.00 C ATOM 524 C ALA A 324 -5.777 -2.713 1.409 1.00 0.00 C ATOM 525 O ALA A 324 -4.930 -2.183 0.690 1.00 0.00 O ATOM 526 CB ALA A 324 -7.527 -1.042 0.772 1.00 0.00 C ATOM 0 H ALA A 324 -5.781 -0.648 3.013 1.00 0.00 H new ATOM 0 HA ALA A 324 -7.770 -2.648 2.161 1.00 0.00 H new ATOM 0 HB1 ALA A 324 -7.761 -1.652 -0.100 1.00 0.00 H new ATOM 0 HB2 ALA A 324 -8.429 -0.533 1.111 1.00 0.00 H new ATOM 0 HB3 ALA A 324 -6.772 -0.303 0.505 1.00 0.00 H new ATOM 532 N LEU A 325 -5.695 -3.977 1.814 1.00 0.00 N ATOM 533 CA LEU A 325 -4.577 -4.833 1.429 1.00 0.00 C ATOM 534 C LEU A 325 -4.446 -4.911 -0.089 1.00 0.00 C ATOM 535 O LEU A 325 -5.441 -4.853 -0.813 1.00 0.00 O ATOM 536 CB LEU A 325 -4.758 -6.236 2.014 1.00 0.00 C ATOM 537 CG LEU A 325 -3.896 -6.540 3.240 1.00 0.00 C ATOM 538 CD1 LEU A 325 -4.629 -6.157 4.516 1.00 0.00 C ATOM 539 CD2 LEU A 325 -3.507 -8.012 3.268 1.00 0.00 C ATOM 0 H LEU A 325 -6.389 -4.431 2.408 1.00 0.00 H new ATOM 0 HA LEU A 325 -3.662 -4.396 1.829 1.00 0.00 H new ATOM 0 HB2 LEU A 325 -5.806 -6.369 2.283 1.00 0.00 H new ATOM 0 HB3 LEU A 325 -4.532 -6.969 1.239 1.00 0.00 H new ATOM 0 HG LEU A 325 -2.985 -5.945 3.176 1.00 0.00 H new ATOM 0 HD11 LEU A 325 -4.000 -6.381 5.378 1.00 0.00 H new ATOM 0 HD12 LEU A 325 -4.856 -5.091 4.499 1.00 0.00 H new ATOM 0 HD13 LEU A 325 -5.557 -6.725 4.587 1.00 0.00 H new ATOM 0 HD21 LEU A 325 -2.894 -8.210 4.147 1.00 0.00 H new ATOM 0 HD22 LEU A 325 -4.407 -8.625 3.308 1.00 0.00 H new ATOM 0 HD23 LEU A 325 -2.941 -8.256 2.369 1.00 0.00 H new