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 60:sc= 0.189 USER MOD Set 1.2: A 308 CYS SG : rot -70:sc= -0.218 USER MOD Set 1.3: A 312 ASN : amide:sc= -1.44 K(o=-2.3,f=-3.8!) USER MOD Set 1.4: A 319 CYS SG : rot 169:sc= 0.746 USER MOD Set 1.5: A 322 CYS SG : rot -103:sc= -1.56! USER MOD Single : A 302 TYR OH : rot 180:sc= -0.0682 USER MOD Single : A 304 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 306 THR OG1 : rot 180:sc= 0.0338 USER MOD Single : A 307 SER OG : rot 180:sc= 0 USER MOD Single : A 309 ASN : amide:sc= 0 K(o=0,f=-0.59) USER MOD Single : A 311 MET CE :methyl -123:sc= -1.47 (180deg=-2.33) USER MOD Single : A 317 SER OG : rot -31:sc= 0.781 USER MOD Single : A 318 HIS : no HD1:sc= -5.6! C(o=-5.6!,f=-3.9!) USER MOD Single : A 320 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 135 N LEU A 299 11.362 3.789 -0.252 1.00 0.00 N ATOM 136 CA LEU A 299 10.036 4.359 -0.463 1.00 0.00 C ATOM 137 C LEU A 299 9.532 4.070 -1.875 1.00 0.00 C ATOM 138 O LEU A 299 8.326 4.071 -2.126 1.00 0.00 O ATOM 139 CB LEU A 299 10.063 5.869 -0.217 1.00 0.00 C ATOM 140 CG LEU A 299 8.903 6.407 0.627 1.00 0.00 C ATOM 141 CD1 LEU A 299 9.415 6.977 1.941 1.00 0.00 C ATOM 142 CD2 LEU A 299 8.123 7.462 -0.144 1.00 0.00 C ATOM 0 HA LEU A 299 9.352 3.893 0.247 1.00 0.00 H new ATOM 0 HB2 LEU A 299 11.001 6.125 0.276 1.00 0.00 H new ATOM 0 HB3 LEU A 299 10.059 6.379 -1.180 1.00 0.00 H new ATOM 0 HG LEU A 299 8.231 5.578 0.851 1.00 0.00 H new ATOM 0 HD11 LEU A 299 8.576 7.354 2.526 1.00 0.00 H new ATOM 0 HD12 LEU A 299 9.926 6.195 2.502 1.00 0.00 H new ATOM 0 HD13 LEU A 299 10.110 7.791 1.738 1.00 0.00 H new ATOM 0 HD21 LEU A 299 7.304 7.832 0.472 1.00 0.00 H new ATOM 0 HD22 LEU A 299 8.785 8.289 -0.401 1.00 0.00 H new ATOM 0 HD23 LEU A 299 7.721 7.022 -1.057 1.00 0.00 H new ATOM 154 N ALA A 300 10.460 3.826 -2.791 1.00 0.00 N ATOM 155 CA ALA A 300 10.114 3.540 -4.178 1.00 0.00 C ATOM 156 C ALA A 300 9.317 2.245 -4.299 1.00 0.00 C ATOM 157 O ALA A 300 8.500 2.092 -5.207 1.00 0.00 O ATOM 158 CB ALA A 300 11.374 3.465 -5.029 1.00 0.00 C ATOM 0 H ALA A 300 11.462 3.820 -2.598 1.00 0.00 H new ATOM 0 HA ALA A 300 9.485 4.353 -4.541 1.00 0.00 H new ATOM 0 HB1 ALA A 300 11.103 3.251 -6.063 1.00 0.00 H new ATOM 0 HB2 ALA A 300 11.902 4.417 -4.982 1.00 0.00 H new ATOM 0 HB3 ALA A 300 12.021 2.673 -4.652 1.00 0.00 H new ATOM 164 N ASP A 301 9.561 1.315 -3.383 1.00 0.00 N ATOM 165 CA ASP A 301 8.867 0.032 -3.392 1.00 0.00 C ATOM 166 C ASP A 301 7.404 0.182 -2.978 1.00 0.00 C ATOM 167 O ASP A 301 6.614 -0.752 -3.118 1.00 0.00 O ATOM 168 CB ASP A 301 9.571 -0.955 -2.459 1.00 0.00 C ATOM 169 CG ASP A 301 10.974 -1.291 -2.924 1.00 0.00 C ATOM 170 OD1 ASP A 301 11.120 -2.204 -3.763 1.00 0.00 O ATOM 171 OD2 ASP A 301 11.928 -0.639 -2.450 1.00 0.00 O ATOM 0 H ASP A 301 10.234 1.425 -2.625 1.00 0.00 H new ATOM 0 HA ASP A 301 8.892 -0.351 -4.412 1.00 0.00 H new ATOM 0 HB2 ASP A 301 9.615 -0.533 -1.455 1.00 0.00 H new ATOM 0 HB3 ASP A 301 8.984 -1.871 -2.394 1.00 0.00 H new ATOM 176 N TYR A 302 7.043 1.356 -2.462 1.00 0.00 N ATOM 177 CA TYR A 302 5.678 1.614 -2.025 1.00 0.00 C ATOM 178 C TYR A 302 4.662 1.225 -3.095 1.00 0.00 C ATOM 179 O TYR A 302 5.002 1.090 -4.269 1.00 0.00 O ATOM 180 CB TYR A 302 5.517 3.087 -1.662 1.00 0.00 C ATOM 181 CG TYR A 302 5.978 3.388 -0.259 1.00 0.00 C ATOM 182 CD1 TYR A 302 7.126 2.795 0.239 1.00 0.00 C ATOM 183 CD2 TYR A 302 5.265 4.243 0.569 1.00 0.00 C ATOM 184 CE1 TYR A 302 7.556 3.042 1.519 1.00 0.00 C ATOM 185 CE2 TYR A 302 5.692 4.501 1.857 1.00 0.00 C ATOM 186 CZ TYR A 302 6.840 3.897 2.329 1.00 0.00 C ATOM 187 OH TYR A 302 7.269 4.147 3.612 1.00 0.00 O ATOM 0 H TYR A 302 7.680 2.143 -2.338 1.00 0.00 H new ATOM 0 HA TYR A 302 5.487 0.999 -1.145 1.00 0.00 H new ATOM 0 HB2 TYR A 302 6.084 3.696 -2.366 1.00 0.00 H new ATOM 0 HB3 TYR A 302 4.470 3.371 -1.766 1.00 0.00 H new ATOM 0 HD1 TYR A 302 7.693 2.126 -0.391 1.00 0.00 H new ATOM 0 HD2 TYR A 302 4.365 4.713 0.202 1.00 0.00 H new ATOM 0 HE1 TYR A 302 8.453 2.568 1.890 1.00 0.00 H new ATOM 0 HE2 TYR A 302 5.131 5.171 2.491 1.00 0.00 H new ATOM 0 HH TYR A 302 6.652 4.772 4.047 1.00 0.00 H new ATOM 197 N TRP A 303 3.411 1.046 -2.678 1.00 0.00 N ATOM 198 CA TRP A 303 2.346 0.672 -3.601 1.00 0.00 C ATOM 199 C TRP A 303 1.166 1.634 -3.485 1.00 0.00 C ATOM 200 O TRP A 303 0.914 2.199 -2.421 1.00 0.00 O ATOM 201 CB TRP A 303 1.884 -0.759 -3.326 1.00 0.00 C ATOM 202 CG TRP A 303 1.467 -0.989 -1.906 1.00 0.00 C ATOM 203 CD1 TRP A 303 2.284 -1.223 -0.838 1.00 0.00 C ATOM 204 CD2 TRP A 303 0.128 -1.006 -1.400 1.00 0.00 C ATOM 205 NE1 TRP A 303 1.535 -1.384 0.303 1.00 0.00 N ATOM 206 CE2 TRP A 303 0.208 -1.254 -0.016 1.00 0.00 C ATOM 207 CE3 TRP A 303 -1.132 -0.833 -1.981 1.00 0.00 C ATOM 208 CZ2 TRP A 303 -0.923 -1.335 0.792 1.00 0.00 C ATOM 209 CZ3 TRP A 303 -2.253 -0.913 -1.177 1.00 0.00 C ATOM 210 CH2 TRP A 303 -2.142 -1.162 0.197 1.00 0.00 C ATOM 0 H TRP A 303 3.112 1.154 -1.709 1.00 0.00 H new ATOM 0 HA TRP A 303 2.740 0.729 -4.616 1.00 0.00 H new ATOM 0 HB2 TRP A 303 1.048 -0.996 -3.985 1.00 0.00 H new ATOM 0 HB3 TRP A 303 2.691 -1.447 -3.575 1.00 0.00 H new ATOM 0 HD1 TRP A 303 3.362 -1.274 -0.883 1.00 0.00 H new ATOM 0 HE1 TRP A 303 1.906 -1.570 1.235 1.00 0.00 H new ATOM 0 HE3 TRP A 303 -1.227 -0.640 -3.039 1.00 0.00 H new ATOM 0 HZ2 TRP A 303 -0.840 -1.528 1.851 1.00 0.00 H new ATOM 0 HZ3 TRP A 303 -3.231 -0.781 -1.615 1.00 0.00 H new ATOM 0 HH2 TRP A 303 -3.037 -1.218 0.799 1.00 0.00 H new ATOM 221 N LYS A 304 0.450 1.819 -4.590 1.00 0.00 N ATOM 222 CA LYS A 304 -0.701 2.714 -4.616 1.00 0.00 C ATOM 223 C LYS A 304 -1.994 1.951 -4.344 1.00 0.00 C ATOM 224 O LYS A 304 -2.260 0.923 -4.964 1.00 0.00 O ATOM 225 CB LYS A 304 -0.790 3.423 -5.970 1.00 0.00 C ATOM 226 CG LYS A 304 -1.639 4.684 -5.942 1.00 0.00 C ATOM 227 CD LYS A 304 -0.970 5.790 -5.142 1.00 0.00 C ATOM 228 CE LYS A 304 -0.282 6.798 -6.048 1.00 0.00 C ATOM 229 NZ LYS A 304 -0.962 8.123 -6.022 1.00 0.00 N ATOM 0 H LYS A 304 0.647 1.360 -5.480 1.00 0.00 H new ATOM 0 HA LYS A 304 -0.568 3.457 -3.830 1.00 0.00 H new ATOM 0 HB2 LYS A 304 0.216 3.679 -6.303 1.00 0.00 H new ATOM 0 HB3 LYS A 304 -1.203 2.733 -6.706 1.00 0.00 H new ATOM 0 HG2 LYS A 304 -1.816 5.027 -6.961 1.00 0.00 H new ATOM 0 HG3 LYS A 304 -2.613 4.458 -5.508 1.00 0.00 H new ATOM 0 HD2 LYS A 304 -1.715 6.299 -4.530 1.00 0.00 H new ATOM 0 HD3 LYS A 304 -0.240 5.355 -4.459 1.00 0.00 H new ATOM 0 HE2 LYS A 304 0.756 6.916 -5.737 1.00 0.00 H new ATOM 0 HE3 LYS A 304 -0.267 6.417 -7.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 304 -0.462 8.782 -6.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 304 -1.945 8.015 -6.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 304 -0.954 8.498 -5.052 1.00 0.00 H new ATOM 243 N CYS A 305 -2.796 2.463 -3.414 1.00 0.00 N ATOM 244 CA CYS A 305 -4.061 1.826 -3.066 1.00 0.00 C ATOM 245 C CYS A 305 -5.017 1.833 -4.256 1.00 0.00 C ATOM 246 O CYS A 305 -5.261 2.876 -4.863 1.00 0.00 O ATOM 247 CB CYS A 305 -4.702 2.529 -1.870 1.00 0.00 C ATOM 248 SG CYS A 305 -5.860 1.493 -0.950 1.00 0.00 S ATOM 0 H CYS A 305 -2.593 3.314 -2.890 1.00 0.00 H new ATOM 0 HA CYS A 305 -3.856 0.790 -2.795 1.00 0.00 H new ATOM 0 HB2 CYS A 305 -3.916 2.867 -1.195 1.00 0.00 H new ATOM 0 HB3 CYS A 305 -5.225 3.419 -2.221 1.00 0.00 H new ATOM 0 HG CYS A 305 -5.239 0.445 -0.496 1.00 0.00 H new ATOM 254 N THR A 306 -5.544 0.660 -4.588 1.00 0.00 N ATOM 255 CA THR A 306 -6.459 0.517 -5.718 1.00 0.00 C ATOM 256 C THR A 306 -7.848 1.088 -5.425 1.00 0.00 C ATOM 257 O THR A 306 -8.729 1.039 -6.283 1.00 0.00 O ATOM 258 CB THR A 306 -6.581 -0.956 -6.110 1.00 0.00 C ATOM 259 OG1 THR A 306 -6.667 -1.776 -4.958 1.00 0.00 O ATOM 260 CG2 THR A 306 -5.419 -1.453 -6.942 1.00 0.00 C ATOM 0 H THR A 306 -5.353 -0.209 -4.090 1.00 0.00 H new ATOM 0 HA THR A 306 -6.038 1.091 -6.544 1.00 0.00 H new ATOM 0 HB THR A 306 -7.489 -1.021 -6.710 1.00 0.00 H new ATOM 0 HG1 THR A 306 -6.746 -2.714 -5.230 1.00 0.00 H new ATOM 0 HG21 THR A 306 -5.569 -2.505 -7.185 1.00 0.00 H new ATOM 0 HG22 THR A 306 -5.356 -0.873 -7.863 1.00 0.00 H new ATOM 0 HG23 THR A 306 -4.493 -1.340 -6.378 1.00 0.00 H new ATOM 268 N SER A 307 -8.051 1.626 -4.226 1.00 0.00 N ATOM 269 CA SER A 307 -9.346 2.190 -3.869 1.00 0.00 C ATOM 270 C SER A 307 -9.227 3.674 -3.562 1.00 0.00 C ATOM 271 O SER A 307 -9.912 4.503 -4.161 1.00 0.00 O ATOM 272 CB SER A 307 -9.933 1.454 -2.663 1.00 0.00 C ATOM 273 OG SER A 307 -10.613 0.278 -3.064 1.00 0.00 O ATOM 0 H SER A 307 -7.343 1.683 -3.493 1.00 0.00 H new ATOM 0 HA SER A 307 -10.014 2.066 -4.722 1.00 0.00 H new ATOM 0 HB2 SER A 307 -9.135 1.197 -1.967 1.00 0.00 H new ATOM 0 HB3 SER A 307 -10.620 2.112 -2.131 1.00 0.00 H new ATOM 0 HG SER A 307 -10.977 -0.175 -2.275 1.00 0.00 H new ATOM 279 N CYS A 308 -8.362 3.999 -2.616 1.00 0.00 N ATOM 280 CA CYS A 308 -8.156 5.382 -2.210 1.00 0.00 C ATOM 281 C CYS A 308 -6.953 6.018 -2.915 1.00 0.00 C ATOM 282 O CYS A 308 -6.770 7.234 -2.859 1.00 0.00 O ATOM 283 CB CYS A 308 -7.987 5.447 -0.692 1.00 0.00 C ATOM 284 SG CYS A 308 -6.374 4.896 -0.093 1.00 0.00 S ATOM 0 H CYS A 308 -7.789 3.322 -2.112 1.00 0.00 H new ATOM 0 HA CYS A 308 -9.034 5.956 -2.506 1.00 0.00 H new ATOM 0 HB2 CYS A 308 -8.151 6.474 -0.365 1.00 0.00 H new ATOM 0 HB3 CYS A 308 -8.761 4.837 -0.227 1.00 0.00 H new ATOM 0 HG CYS A 308 -6.265 3.611 -0.259 1.00 0.00 H new ATOM 290 N ASN A 309 -6.137 5.200 -3.578 1.00 0.00 N ATOM 291 CA ASN A 309 -4.964 5.707 -4.286 1.00 0.00 C ATOM 292 C ASN A 309 -4.019 6.444 -3.335 1.00 0.00 C ATOM 293 O ASN A 309 -3.782 7.643 -3.483 1.00 0.00 O ATOM 294 CB ASN A 309 -5.395 6.638 -5.423 1.00 0.00 C ATOM 295 CG ASN A 309 -5.449 5.928 -6.762 1.00 0.00 C ATOM 296 OD1 ASN A 309 -4.419 5.690 -7.394 1.00 0.00 O ATOM 297 ND2 ASN A 309 -6.654 5.586 -7.203 1.00 0.00 N ATOM 0 H ASN A 309 -6.266 4.190 -3.639 1.00 0.00 H new ATOM 0 HA ASN A 309 -4.428 4.855 -4.704 1.00 0.00 H new ATOM 0 HB2 ASN A 309 -6.376 7.055 -5.196 1.00 0.00 H new ATOM 0 HB3 ASN A 309 -4.700 7.475 -5.487 1.00 0.00 H new ATOM 0 HD21 ASN A 309 -6.752 5.107 -8.098 1.00 0.00 H new ATOM 0 HD22 ASN A 309 -7.481 5.803 -6.647 1.00 0.00 H new ATOM 304 N GLU A 310 -3.476 5.715 -2.364 1.00 0.00 N ATOM 305 CA GLU A 310 -2.552 6.296 -1.396 1.00 0.00 C ATOM 306 C GLU A 310 -1.201 5.590 -1.449 1.00 0.00 C ATOM 307 O GLU A 310 -1.086 4.491 -1.992 1.00 0.00 O ATOM 308 CB GLU A 310 -3.128 6.197 0.016 1.00 0.00 C ATOM 309 CG GLU A 310 -2.579 7.237 0.980 1.00 0.00 C ATOM 310 CD GLU A 310 -3.665 8.115 1.573 1.00 0.00 C ATOM 311 OE1 GLU A 310 -4.672 8.364 0.878 1.00 0.00 O ATOM 312 OE2 GLU A 310 -3.508 8.551 2.733 1.00 0.00 O ATOM 0 H GLU A 310 -3.660 4.721 -2.227 1.00 0.00 H new ATOM 0 HA GLU A 310 -2.411 7.346 -1.652 1.00 0.00 H new ATOM 0 HB2 GLU A 310 -4.212 6.301 -0.036 1.00 0.00 H new ATOM 0 HB3 GLU A 310 -2.922 5.203 0.413 1.00 0.00 H new ATOM 0 HG2 GLU A 310 -2.044 6.734 1.785 1.00 0.00 H new ATOM 0 HG3 GLU A 310 -1.855 7.863 0.459 1.00 0.00 H new ATOM 319 N MET A 311 -0.184 6.226 -0.881 1.00 0.00 N ATOM 320 CA MET A 311 1.158 5.658 -0.859 1.00 0.00 C ATOM 321 C MET A 311 1.378 4.849 0.414 1.00 0.00 C ATOM 322 O MET A 311 1.388 5.397 1.516 1.00 0.00 O ATOM 323 CB MET A 311 2.207 6.768 -0.962 1.00 0.00 C ATOM 324 CG MET A 311 2.336 7.354 -2.359 1.00 0.00 C ATOM 325 SD MET A 311 4.052 7.549 -2.878 1.00 0.00 S ATOM 326 CE MET A 311 4.553 5.836 -3.042 1.00 0.00 C ATOM 0 H MET A 311 -0.263 7.137 -0.429 1.00 0.00 H new ATOM 0 HA MET A 311 1.262 4.993 -1.716 1.00 0.00 H new ATOM 0 HB2 MET A 311 1.950 7.565 -0.265 1.00 0.00 H new ATOM 0 HB3 MET A 311 3.174 6.373 -0.652 1.00 0.00 H new ATOM 0 HG2 MET A 311 1.818 6.709 -3.068 1.00 0.00 H new ATOM 0 HG3 MET A 311 1.840 8.324 -2.389 1.00 0.00 H new ATOM 0 HE1 MET A 311 5.417 5.647 -2.405 1.00 0.00 H new ATOM 0 HE2 MET A 311 3.731 5.186 -2.741 1.00 0.00 H new ATOM 0 HE3 MET A 311 4.816 5.632 -4.080 1.00 0.00 H new ATOM 336 N ASN A 312 1.547 3.540 0.255 1.00 0.00 N ATOM 337 CA ASN A 312 1.758 2.656 1.396 1.00 0.00 C ATOM 338 C ASN A 312 3.056 1.865 1.248 1.00 0.00 C ATOM 339 O ASN A 312 3.409 1.436 0.150 1.00 0.00 O ATOM 340 CB ASN A 312 0.580 1.693 1.538 1.00 0.00 C ATOM 341 CG ASN A 312 -0.728 2.414 1.793 1.00 0.00 C ATOM 342 OD1 ASN A 312 -0.958 2.943 2.881 1.00 0.00 O ATOM 343 ND2 ASN A 312 -1.594 2.440 0.787 1.00 0.00 N ATOM 0 H ASN A 312 1.542 3.069 -0.650 1.00 0.00 H new ATOM 0 HA ASN A 312 1.833 3.273 2.291 1.00 0.00 H new ATOM 0 HB2 ASN A 312 0.491 1.095 0.631 1.00 0.00 H new ATOM 0 HB3 ASN A 312 0.776 1.001 2.357 1.00 0.00 H new ATOM 0 HD21 ASN A 312 -2.491 2.912 0.899 1.00 0.00 H new ATOM 0 HD22 ASN A 312 -1.362 1.988 -0.098 1.00 0.00 H new ATOM 350 N PRO A 313 3.785 1.656 2.359 1.00 0.00 N ATOM 351 CA PRO A 313 5.046 0.907 2.345 1.00 0.00 C ATOM 352 C PRO A 313 4.827 -0.579 2.075 1.00 0.00 C ATOM 353 O PRO A 313 3.788 -1.135 2.429 1.00 0.00 O ATOM 354 CB PRO A 313 5.602 1.116 3.754 1.00 0.00 C ATOM 355 CG PRO A 313 4.406 1.392 4.598 1.00 0.00 C ATOM 356 CD PRO A 313 3.439 2.128 3.713 1.00 0.00 C ATOM 0 HA PRO A 313 5.716 1.249 1.556 1.00 0.00 H new ATOM 0 HB2 PRO A 313 6.137 0.233 4.103 1.00 0.00 H new ATOM 0 HB3 PRO A 313 6.306 1.947 3.782 1.00 0.00 H new ATOM 0 HG2 PRO A 313 3.968 0.466 4.970 1.00 0.00 H new ATOM 0 HG3 PRO A 313 4.672 1.991 5.469 1.00 0.00 H new ATOM 0 HD2 PRO A 313 2.405 1.895 3.967 1.00 0.00 H new ATOM 0 HD3 PRO A 313 3.554 3.208 3.803 1.00 0.00 H new ATOM 364 N PRO A 314 5.808 -1.246 1.443 1.00 0.00 N ATOM 365 CA PRO A 314 5.712 -2.676 1.132 1.00 0.00 C ATOM 366 C PRO A 314 5.411 -3.512 2.372 1.00 0.00 C ATOM 367 O PRO A 314 4.831 -4.593 2.279 1.00 0.00 O ATOM 368 CB PRO A 314 7.097 -3.019 0.577 1.00 0.00 C ATOM 369 CG PRO A 314 7.638 -1.725 0.074 1.00 0.00 C ATOM 370 CD PRO A 314 7.083 -0.664 0.983 1.00 0.00 C ATOM 0 HA PRO A 314 4.900 -2.889 0.436 1.00 0.00 H new ATOM 0 HB2 PRO A 314 7.739 -3.442 1.350 1.00 0.00 H new ATOM 0 HB3 PRO A 314 7.031 -3.757 -0.222 1.00 0.00 H new ATOM 0 HG2 PRO A 314 8.728 -1.724 0.093 1.00 0.00 H new ATOM 0 HG3 PRO A 314 7.337 -1.551 -0.959 1.00 0.00 H new ATOM 0 HD2 PRO A 314 7.754 -0.456 1.816 1.00 0.00 H new ATOM 0 HD3 PRO A 314 6.929 0.277 0.456 1.00 0.00 H new ATOM 378 N LEU A 315 5.809 -3.000 3.533 1.00 0.00 N ATOM 379 CA LEU A 315 5.581 -3.695 4.795 1.00 0.00 C ATOM 380 C LEU A 315 5.041 -2.729 5.853 1.00 0.00 C ATOM 381 O LEU A 315 5.754 -1.826 6.292 1.00 0.00 O ATOM 382 CB LEU A 315 6.880 -4.338 5.286 1.00 0.00 C ATOM 383 CG LEU A 315 6.813 -5.849 5.504 1.00 0.00 C ATOM 384 CD1 LEU A 315 6.774 -6.580 4.169 1.00 0.00 C ATOM 385 CD2 LEU A 315 7.996 -6.320 6.337 1.00 0.00 C ATOM 0 H LEU A 315 6.291 -2.106 3.626 1.00 0.00 H new ATOM 0 HA LEU A 315 4.839 -4.476 4.628 1.00 0.00 H new ATOM 0 HB2 LEU A 315 7.668 -4.125 4.564 1.00 0.00 H new ATOM 0 HB3 LEU A 315 7.170 -3.864 6.223 1.00 0.00 H new ATOM 0 HG LEU A 315 5.897 -6.078 6.048 1.00 0.00 H new ATOM 0 HD11 LEU A 315 6.726 -7.655 4.344 1.00 0.00 H new ATOM 0 HD12 LEU A 315 5.895 -6.265 3.607 1.00 0.00 H new ATOM 0 HD13 LEU A 315 7.673 -6.345 3.599 1.00 0.00 H new ATOM 0 HD21 LEU A 315 7.932 -7.398 6.482 1.00 0.00 H new ATOM 0 HD22 LEU A 315 8.924 -6.078 5.820 1.00 0.00 H new ATOM 0 HD23 LEU A 315 7.980 -5.822 7.306 1.00 0.00 H new ATOM 397 N PRO A 316 3.773 -2.899 6.284 1.00 0.00 N ATOM 398 CA PRO A 316 2.884 -3.953 5.798 1.00 0.00 C ATOM 399 C PRO A 316 2.218 -3.578 4.480 1.00 0.00 C ATOM 400 O PRO A 316 2.163 -2.403 4.116 1.00 0.00 O ATOM 401 CB PRO A 316 1.847 -4.066 6.910 1.00 0.00 C ATOM 402 CG PRO A 316 1.758 -2.692 7.483 1.00 0.00 C ATOM 403 CD PRO A 316 3.111 -2.052 7.293 1.00 0.00 C ATOM 0 HA PRO A 316 3.414 -4.883 5.593 1.00 0.00 H new ATOM 0 HB2 PRO A 316 0.884 -4.397 6.522 1.00 0.00 H new ATOM 0 HB3 PRO A 316 2.152 -4.791 7.664 1.00 0.00 H new ATOM 0 HG2 PRO A 316 0.983 -2.113 6.981 1.00 0.00 H new ATOM 0 HG3 PRO A 316 1.493 -2.730 8.540 1.00 0.00 H new ATOM 0 HD2 PRO A 316 3.019 -1.021 6.950 1.00 0.00 H new ATOM 0 HD3 PRO A 316 3.675 -2.029 8.225 1.00 0.00 H new ATOM 411 N SER A 317 1.715 -4.579 3.769 1.00 0.00 N ATOM 412 CA SER A 317 1.056 -4.346 2.490 1.00 0.00 C ATOM 413 C SER A 317 -0.424 -4.017 2.681 1.00 0.00 C ATOM 414 O SER A 317 -1.287 -4.598 2.024 1.00 0.00 O ATOM 415 CB SER A 317 1.206 -5.571 1.585 1.00 0.00 C ATOM 416 OG SER A 317 2.503 -6.131 1.694 1.00 0.00 O ATOM 0 H SER A 317 1.750 -5.557 4.055 1.00 0.00 H new ATOM 0 HA SER A 317 1.537 -3.490 2.017 1.00 0.00 H new ATOM 0 HB2 SER A 317 0.460 -6.319 1.854 1.00 0.00 H new ATOM 0 HB3 SER A 317 1.015 -5.288 0.550 1.00 0.00 H new ATOM 0 HG SER A 317 3.151 -5.421 1.882 1.00 0.00 H new ATOM 422 N HIS A 318 -0.714 -3.077 3.578 1.00 0.00 N ATOM 423 CA HIS A 318 -2.092 -2.677 3.837 1.00 0.00 C ATOM 424 C HIS A 318 -2.194 -1.167 4.046 1.00 0.00 C ATOM 425 O HIS A 318 -1.372 -0.569 4.740 1.00 0.00 O ATOM 426 CB HIS A 318 -2.654 -3.427 5.051 1.00 0.00 C ATOM 427 CG HIS A 318 -2.165 -2.911 6.370 1.00 0.00 C ATOM 428 ND1 HIS A 318 -1.350 -3.640 7.209 1.00 0.00 N ATOM 429 CD2 HIS A 318 -2.389 -1.732 6.997 1.00 0.00 C ATOM 430 CE1 HIS A 318 -1.093 -2.932 8.295 1.00 0.00 C ATOM 431 NE2 HIS A 318 -1.711 -1.771 8.191 1.00 0.00 N ATOM 0 H HIS A 318 -0.017 -2.582 4.134 1.00 0.00 H new ATOM 0 HA HIS A 318 -2.688 -2.939 2.963 1.00 0.00 H new ATOM 0 HB2 HIS A 318 -3.742 -3.366 5.030 1.00 0.00 H new ATOM 0 HB3 HIS A 318 -2.392 -4.482 4.966 1.00 0.00 H new ATOM 0 HD2 HIS A 318 -2.989 -0.914 6.627 1.00 0.00 H new ATOM 0 HE1 HIS A 318 -0.481 -3.250 9.126 1.00 0.00 H new ATOM 0 HE2 HIS A 318 -1.689 -1.024 8.885 1.00 0.00 H new ATOM 440 N CYS A 319 -3.208 -0.559 3.438 1.00 0.00 N ATOM 441 CA CYS A 319 -3.417 0.880 3.553 1.00 0.00 C ATOM 442 C CYS A 319 -3.843 1.259 4.967 1.00 0.00 C ATOM 443 O CYS A 319 -4.890 0.827 5.449 1.00 0.00 O ATOM 444 CB CYS A 319 -4.472 1.345 2.549 1.00 0.00 C ATOM 445 SG CYS A 319 -4.624 3.141 2.425 1.00 0.00 S ATOM 0 H CYS A 319 -3.898 -1.040 2.861 1.00 0.00 H new ATOM 0 HA CYS A 319 -2.472 1.376 3.333 1.00 0.00 H new ATOM 0 HB2 CYS A 319 -4.226 0.942 1.566 1.00 0.00 H new ATOM 0 HB3 CYS A 319 -5.438 0.927 2.832 1.00 0.00 H new ATOM 0 HG CYS A 319 -5.368 3.444 1.403 1.00 0.00 H new ATOM 450 N ASN A 320 -3.024 2.071 5.628 1.00 0.00 N ATOM 451 CA ASN A 320 -3.312 2.507 6.990 1.00 0.00 C ATOM 452 C ASN A 320 -4.480 3.493 7.032 1.00 0.00 C ATOM 453 O ASN A 320 -4.955 3.855 8.109 1.00 0.00 O ATOM 454 CB ASN A 320 -2.070 3.148 7.613 1.00 0.00 C ATOM 455 CG ASN A 320 -1.232 2.152 8.390 1.00 0.00 C ATOM 456 OD1 ASN A 320 -1.400 1.991 9.598 1.00 0.00 O ATOM 457 ND2 ASN A 320 -0.322 1.475 7.697 1.00 0.00 N ATOM 0 H ASN A 320 -2.155 2.441 5.242 1.00 0.00 H new ATOM 0 HA ASN A 320 -3.595 1.625 7.565 1.00 0.00 H new ATOM 0 HB2 ASN A 320 -1.462 3.594 6.826 1.00 0.00 H new ATOM 0 HB3 ASN A 320 -2.376 3.957 8.277 1.00 0.00 H new ATOM 0 HD21 ASN A 320 0.271 0.790 8.166 1.00 0.00 H new ATOM 0 HD22 ASN A 320 -0.216 1.640 6.696 1.00 0.00 H new ATOM 464 N ARG A 321 -4.936 3.932 5.862 1.00 0.00 N ATOM 465 CA ARG A 321 -6.041 4.879 5.783 1.00 0.00 C ATOM 466 C ARG A 321 -7.377 4.160 5.613 1.00 0.00 C ATOM 467 O ARG A 321 -8.248 4.237 6.479 1.00 0.00 O ATOM 468 CB ARG A 321 -5.821 5.849 4.621 1.00 0.00 C ATOM 469 CG ARG A 321 -6.919 6.892 4.482 1.00 0.00 C ATOM 470 CD ARG A 321 -7.379 7.031 3.040 1.00 0.00 C ATOM 471 NE ARG A 321 -7.649 8.422 2.683 1.00 0.00 N ATOM 472 CZ ARG A 321 -8.642 9.141 3.202 1.00 0.00 C ATOM 473 NH1 ARG A 321 -9.459 8.605 4.101 1.00 0.00 N ATOM 474 NH2 ARG A 321 -8.818 10.399 2.822 1.00 0.00 N ATOM 0 H ARG A 321 -4.558 3.647 4.959 1.00 0.00 H new ATOM 0 HA ARG A 321 -6.072 5.437 6.719 1.00 0.00 H new ATOM 0 HB2 ARG A 321 -4.866 6.356 4.758 1.00 0.00 H new ATOM 0 HB3 ARG A 321 -5.751 5.281 3.693 1.00 0.00 H new ATOM 0 HG2 ARG A 321 -7.766 6.615 5.110 1.00 0.00 H new ATOM 0 HG3 ARG A 321 -6.556 7.854 4.843 1.00 0.00 H new ATOM 0 HD2 ARG A 321 -6.615 6.628 2.375 1.00 0.00 H new ATOM 0 HD3 ARG A 321 -8.280 6.436 2.888 1.00 0.00 H new ATOM 0 HE ARG A 321 -7.041 8.868 1.996 1.00 0.00 H new ATOM 0 HH11 ARG A 321 -9.327 7.638 4.397 1.00 0.00 H new ATOM 0 HH12 ARG A 321 -10.218 9.160 4.495 1.00 0.00 H new ATOM 0 HH21 ARG A 321 -8.193 10.816 2.132 1.00 0.00 H new ATOM 0 HH22 ARG A 321 -9.579 10.950 3.219 1.00 0.00 H new ATOM 488 N CYS A 322 -7.537 3.475 4.486 1.00 0.00 N ATOM 489 CA CYS A 322 -8.773 2.758 4.196 1.00 0.00 C ATOM 490 C CYS A 322 -8.660 1.270 4.533 1.00 0.00 C ATOM 491 O CYS A 322 -9.669 0.600 4.757 1.00 0.00 O ATOM 492 CB CYS A 322 -9.155 2.941 2.721 1.00 0.00 C ATOM 493 SG CYS A 322 -8.292 1.835 1.575 1.00 0.00 S ATOM 0 H CYS A 322 -6.826 3.401 3.758 1.00 0.00 H new ATOM 0 HA CYS A 322 -9.556 3.179 4.827 1.00 0.00 H new ATOM 0 HB2 CYS A 322 -10.229 2.786 2.616 1.00 0.00 H new ATOM 0 HB3 CYS A 322 -8.952 3.972 2.432 1.00 0.00 H new ATOM 0 HG CYS A 322 -7.357 2.494 0.957 1.00 0.00 H new ATOM 498 N TRP A 323 -7.434 0.750 4.557 1.00 0.00 N ATOM 499 CA TRP A 323 -7.213 -0.661 4.857 1.00 0.00 C ATOM 500 C TRP A 323 -7.815 -1.543 3.763 1.00 0.00 C ATOM 501 O TRP A 323 -8.667 -2.391 4.029 1.00 0.00 O ATOM 502 CB TRP A 323 -7.812 -1.016 6.223 1.00 0.00 C ATOM 503 CG TRP A 323 -6.791 -1.482 7.215 1.00 0.00 C ATOM 504 CD1 TRP A 323 -5.965 -0.699 7.968 1.00 0.00 C ATOM 505 CD2 TRP A 323 -6.487 -2.839 7.560 1.00 0.00 C ATOM 506 NE1 TRP A 323 -5.165 -1.485 8.763 1.00 0.00 N ATOM 507 CE2 TRP A 323 -5.467 -2.802 8.530 1.00 0.00 C ATOM 508 CE3 TRP A 323 -6.979 -4.080 7.146 1.00 0.00 C ATOM 509 CZ2 TRP A 323 -4.930 -3.959 9.090 1.00 0.00 C ATOM 510 CZ3 TRP A 323 -6.445 -5.227 7.702 1.00 0.00 C ATOM 511 CH2 TRP A 323 -5.431 -5.160 8.665 1.00 0.00 C ATOM 0 H TRP A 323 -6.584 1.282 4.373 1.00 0.00 H new ATOM 0 HA TRP A 323 -6.139 -0.843 4.892 1.00 0.00 H new ATOM 0 HB2 TRP A 323 -8.326 -0.143 6.624 1.00 0.00 H new ATOM 0 HB3 TRP A 323 -8.563 -1.795 6.091 1.00 0.00 H new ATOM 0 HD1 TRP A 323 -5.943 0.380 7.943 1.00 0.00 H new ATOM 0 HE1 TRP A 323 -4.462 -1.144 9.419 1.00 0.00 H new ATOM 0 HE3 TRP A 323 -7.762 -4.141 6.405 1.00 0.00 H new ATOM 0 HZ2 TRP A 323 -4.147 -3.910 9.832 1.00 0.00 H new ATOM 0 HZ3 TRP A 323 -6.816 -6.191 7.388 1.00 0.00 H new ATOM 0 HH2 TRP A 323 -5.036 -6.075 9.081 1.00 0.00 H new ATOM 522 N ALA A 324 -7.366 -1.331 2.530 1.00 0.00 N ATOM 523 CA ALA A 324 -7.856 -2.100 1.391 1.00 0.00 C ATOM 524 C ALA A 324 -6.961 -3.302 1.107 1.00 0.00 C ATOM 525 O ALA A 324 -7.394 -4.280 0.496 1.00 0.00 O ATOM 526 CB ALA A 324 -7.956 -1.210 0.159 1.00 0.00 C ATOM 0 H ALA A 324 -6.662 -0.632 2.294 1.00 0.00 H new ATOM 0 HA ALA A 324 -8.849 -2.475 1.639 1.00 0.00 H new ATOM 0 HB1 ALA A 324 -8.323 -1.796 -0.684 1.00 0.00 H new ATOM 0 HB2 ALA A 324 -8.645 -0.389 0.358 1.00 0.00 H new ATOM 0 HB3 ALA A 324 -6.972 -0.807 -0.080 1.00 0.00 H new ATOM 532 N LEU A 325 -5.709 -3.225 1.551 1.00 0.00 N ATOM 533 CA LEU A 325 -4.752 -4.306 1.341 1.00 0.00 C ATOM 534 C LEU A 325 -4.408 -4.449 -0.139 1.00 0.00 C ATOM 535 O LEU A 325 -5.278 -4.333 -1.003 1.00 0.00 O ATOM 536 CB LEU A 325 -5.308 -5.628 1.883 1.00 0.00 C ATOM 537 CG LEU A 325 -4.609 -6.156 3.139 1.00 0.00 C ATOM 538 CD1 LEU A 325 -5.377 -5.750 4.386 1.00 0.00 C ATOM 539 CD2 LEU A 325 -4.458 -7.668 3.070 1.00 0.00 C ATOM 0 H LEU A 325 -5.334 -2.424 2.059 1.00 0.00 H new ATOM 0 HA LEU A 325 -3.840 -4.059 1.884 1.00 0.00 H new ATOM 0 HB2 LEU A 325 -6.367 -5.497 2.103 1.00 0.00 H new ATOM 0 HB3 LEU A 325 -5.236 -6.383 1.100 1.00 0.00 H new ATOM 0 HG LEU A 325 -3.614 -5.715 3.191 1.00 0.00 H new ATOM 0 HD11 LEU A 325 -4.866 -6.134 5.269 1.00 0.00 H new ATOM 0 HD12 LEU A 325 -5.431 -4.663 4.442 1.00 0.00 H new ATOM 0 HD13 LEU A 325 -6.385 -6.162 4.343 1.00 0.00 H new ATOM 0 HD21 LEU A 325 -3.959 -8.025 3.971 1.00 0.00 H new ATOM 0 HD22 LEU A 325 -5.443 -8.129 2.993 1.00 0.00 H new ATOM 0 HD23 LEU A 325 -3.864 -7.935 2.196 1.00 0.00 H new