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 -170:sc= -1.98! USER MOD Set 1.2: A 308 CYS SG : rot 152:sc= -1.46 USER MOD Set 1.3: A 312 ASN : amide:sc= -1.83! C(o=-3.7!,f=-8.2!) USER MOD Set 1.4: A 319 CYS SG : rot 163:sc= 1.15 USER MOD Set 1.5: A 322 CYS SG : rot 180:sc= 0.398 USER MOD Single : A 302 TYR OH : rot 180:sc= -0.0559 USER MOD Single : A 304 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 306 THR OG1 : rot -22:sc= 0.833 USER MOD Single : A 307 SER OG : rot 180:sc= 0 USER MOD Single : A 309 ASN : amide:sc= -0.0792 K(o=-0.079,f=-0.66) USER MOD Single : A 311 MET CE :methyl -134:sc= -0.603 (180deg=-1.74) USER MOD Single : A 317 SER OG : rot 180:sc= 0.093 USER MOD Single : A 318 HIS : no HD1:sc= -6.79 K(o=-6.8,f=-5.1!) USER MOD Single : A 320 ASN : amide:sc= -0.107 X(o=-0.11,f=-0.6) USER MOD ----------------------------------------------------------------- ATOM 135 N LEU A 299 11.372 4.079 -0.233 1.00 0.00 N ATOM 136 CA LEU A 299 9.983 4.491 -0.404 1.00 0.00 C ATOM 137 C LEU A 299 9.488 4.204 -1.820 1.00 0.00 C ATOM 138 O LEU A 299 8.284 4.161 -2.071 1.00 0.00 O ATOM 139 CB LEU A 299 9.832 5.982 -0.094 1.00 0.00 C ATOM 140 CG LEU A 299 8.387 6.473 0.041 1.00 0.00 C ATOM 141 CD1 LEU A 299 8.024 6.674 1.504 1.00 0.00 C ATOM 142 CD2 LEU A 299 8.186 7.764 -0.741 1.00 0.00 C ATOM 0 HA LEU A 299 9.376 3.913 0.293 1.00 0.00 H new ATOM 0 HB2 LEU A 299 10.362 6.200 0.833 1.00 0.00 H new ATOM 0 HB3 LEU A 299 10.321 6.553 -0.883 1.00 0.00 H new ATOM 0 HG LEU A 299 7.727 5.712 -0.375 1.00 0.00 H new ATOM 0 HD11 LEU A 299 6.994 7.023 1.579 1.00 0.00 H new ATOM 0 HD12 LEU A 299 8.127 5.729 2.037 1.00 0.00 H new ATOM 0 HD13 LEU A 299 8.691 7.414 1.946 1.00 0.00 H new ATOM 0 HD21 LEU A 299 7.154 8.098 -0.633 1.00 0.00 H new ATOM 0 HD22 LEU A 299 8.857 8.531 -0.355 1.00 0.00 H new ATOM 0 HD23 LEU A 299 8.403 7.589 -1.795 1.00 0.00 H new ATOM 154 N ALA A 300 10.424 4.013 -2.743 1.00 0.00 N ATOM 155 CA ALA A 300 10.085 3.736 -4.135 1.00 0.00 C ATOM 156 C ALA A 300 9.323 2.422 -4.273 1.00 0.00 C ATOM 157 O ALA A 300 8.467 2.279 -5.145 1.00 0.00 O ATOM 158 CB ALA A 300 11.345 3.708 -4.986 1.00 0.00 C ATOM 0 H ALA A 300 11.426 4.045 -2.552 1.00 0.00 H new ATOM 0 HA ALA A 300 9.434 4.536 -4.487 1.00 0.00 H new ATOM 0 HB1 ALA A 300 11.079 3.500 -6.023 1.00 0.00 H new ATOM 0 HB2 ALA A 300 11.846 4.674 -4.926 1.00 0.00 H new ATOM 0 HB3 ALA A 300 12.014 2.929 -4.620 1.00 0.00 H new ATOM 164 N ASP A 301 9.642 1.465 -3.410 1.00 0.00 N ATOM 165 CA ASP A 301 8.989 0.160 -3.439 1.00 0.00 C ATOM 166 C ASP A 301 7.518 0.262 -3.036 1.00 0.00 C ATOM 167 O ASP A 301 6.753 -0.687 -3.214 1.00 0.00 O ATOM 168 CB ASP A 301 9.717 -0.815 -2.511 1.00 0.00 C ATOM 169 CG ASP A 301 9.904 -2.182 -3.139 1.00 0.00 C ATOM 170 OD1 ASP A 301 10.459 -2.251 -4.256 1.00 0.00 O ATOM 171 OD2 ASP A 301 9.494 -3.183 -2.515 1.00 0.00 O ATOM 0 H ASP A 301 10.348 1.567 -2.681 1.00 0.00 H new ATOM 0 HA ASP A 301 9.034 -0.212 -4.462 1.00 0.00 H new ATOM 0 HB2 ASP A 301 10.691 -0.403 -2.248 1.00 0.00 H new ATOM 0 HB3 ASP A 301 9.154 -0.918 -1.584 1.00 0.00 H new ATOM 176 N TYR A 302 7.126 1.410 -2.486 1.00 0.00 N ATOM 177 CA TYR A 302 5.752 1.625 -2.053 1.00 0.00 C ATOM 178 C TYR A 302 4.747 1.219 -3.128 1.00 0.00 C ATOM 179 O TYR A 302 5.115 0.973 -4.277 1.00 0.00 O ATOM 180 CB TYR A 302 5.549 3.091 -1.681 1.00 0.00 C ATOM 181 CG TYR A 302 5.998 3.400 -0.277 1.00 0.00 C ATOM 182 CD1 TYR A 302 7.135 2.801 0.242 1.00 0.00 C ATOM 183 CD2 TYR A 302 5.289 4.276 0.532 1.00 0.00 C ATOM 184 CE1 TYR A 302 7.557 3.062 1.523 1.00 0.00 C ATOM 185 CE2 TYR A 302 5.704 4.546 1.821 1.00 0.00 C ATOM 186 CZ TYR A 302 6.840 3.936 2.314 1.00 0.00 C ATOM 187 OH TYR A 302 7.259 4.201 3.598 1.00 0.00 O ATOM 0 H TYR A 302 7.745 2.206 -2.331 1.00 0.00 H new ATOM 0 HA TYR A 302 5.577 0.995 -1.181 1.00 0.00 H new ATOM 0 HB2 TYR A 302 6.100 3.719 -2.381 1.00 0.00 H new ATOM 0 HB3 TYR A 302 4.494 3.346 -1.786 1.00 0.00 H new ATOM 0 HD1 TYR A 302 7.700 2.116 -0.373 1.00 0.00 H new ATOM 0 HD2 TYR A 302 4.400 4.754 0.148 1.00 0.00 H new ATOM 0 HE1 TYR A 302 8.446 2.585 1.909 1.00 0.00 H new ATOM 0 HE2 TYR A 302 5.143 5.231 2.440 1.00 0.00 H new ATOM 0 HH TYR A 302 6.644 4.838 4.018 1.00 0.00 H new ATOM 197 N TRP A 303 3.477 1.155 -2.742 1.00 0.00 N ATOM 198 CA TRP A 303 2.413 0.784 -3.667 1.00 0.00 C ATOM 199 C TRP A 303 1.222 1.728 -3.524 1.00 0.00 C ATOM 200 O TRP A 303 1.031 2.347 -2.475 1.00 0.00 O ATOM 201 CB TRP A 303 1.970 -0.660 -3.420 1.00 0.00 C ATOM 202 CG TRP A 303 1.625 -0.941 -1.990 1.00 0.00 C ATOM 203 CD1 TRP A 303 2.495 -1.222 -0.975 1.00 0.00 C ATOM 204 CD2 TRP A 303 0.314 -0.971 -1.414 1.00 0.00 C ATOM 205 NE1 TRP A 303 1.805 -1.424 0.196 1.00 0.00 N ATOM 206 CE2 TRP A 303 0.465 -1.276 -0.049 1.00 0.00 C ATOM 207 CE3 TRP A 303 -0.972 -0.769 -1.922 1.00 0.00 C ATOM 208 CZ2 TRP A 303 -0.623 -1.383 0.815 1.00 0.00 C ATOM 209 CZ3 TRP A 303 -2.051 -0.877 -1.065 1.00 0.00 C ATOM 210 CH2 TRP A 303 -1.871 -1.180 0.290 1.00 0.00 C ATOM 0 H TRP A 303 3.160 1.356 -1.794 1.00 0.00 H new ATOM 0 HA TRP A 303 2.801 0.865 -4.682 1.00 0.00 H new ATOM 0 HB2 TRP A 303 1.104 -0.878 -4.044 1.00 0.00 H new ATOM 0 HB3 TRP A 303 2.767 -1.335 -3.733 1.00 0.00 H new ATOM 0 HD1 TRP A 303 3.569 -1.277 -1.078 1.00 0.00 H new ATOM 0 HE1 TRP A 303 2.222 -1.648 1.100 1.00 0.00 H new ATOM 0 HE3 TRP A 303 -1.120 -0.533 -2.965 1.00 0.00 H new ATOM 0 HZ2 TRP A 303 -0.487 -1.617 1.860 1.00 0.00 H new ATOM 0 HZ3 TRP A 303 -3.050 -0.725 -1.447 1.00 0.00 H new ATOM 0 HH2 TRP A 303 -2.734 -1.255 0.934 1.00 0.00 H new ATOM 221 N LYS A 304 0.426 1.836 -4.584 1.00 0.00 N ATOM 222 CA LYS A 304 -0.742 2.708 -4.576 1.00 0.00 C ATOM 223 C LYS A 304 -2.017 1.920 -4.296 1.00 0.00 C ATOM 224 O LYS A 304 -2.288 0.909 -4.945 1.00 0.00 O ATOM 225 CB LYS A 304 -0.867 3.443 -5.911 1.00 0.00 C ATOM 226 CG LYS A 304 -1.370 4.871 -5.773 1.00 0.00 C ATOM 227 CD LYS A 304 -1.417 5.581 -7.116 1.00 0.00 C ATOM 228 CE LYS A 304 -0.858 6.992 -7.021 1.00 0.00 C ATOM 229 NZ LYS A 304 -0.511 7.543 -8.360 1.00 0.00 N ATOM 0 H LYS A 304 0.569 1.331 -5.458 1.00 0.00 H new ATOM 0 HA LYS A 304 -0.608 3.437 -3.777 1.00 0.00 H new ATOM 0 HB2 LYS A 304 0.106 3.455 -6.402 1.00 0.00 H new ATOM 0 HB3 LYS A 304 -1.545 2.889 -6.560 1.00 0.00 H new ATOM 0 HG2 LYS A 304 -2.365 4.865 -5.329 1.00 0.00 H new ATOM 0 HG3 LYS A 304 -0.721 5.422 -5.092 1.00 0.00 H new ATOM 0 HD2 LYS A 304 -0.847 5.011 -7.850 1.00 0.00 H new ATOM 0 HD3 LYS A 304 -2.446 5.620 -7.472 1.00 0.00 H new ATOM 0 HE2 LYS A 304 -1.590 7.641 -6.540 1.00 0.00 H new ATOM 0 HE3 LYS A 304 0.030 6.989 -6.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 304 -0.134 8.506 -8.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 304 0.206 6.938 -8.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 304 -1.363 7.570 -8.956 1.00 0.00 H new ATOM 243 N CYS A 305 -2.802 2.391 -3.328 1.00 0.00 N ATOM 244 CA CYS A 305 -4.051 1.725 -2.972 1.00 0.00 C ATOM 245 C CYS A 305 -5.009 1.705 -4.158 1.00 0.00 C ATOM 246 O CYS A 305 -5.229 2.724 -4.810 1.00 0.00 O ATOM 247 CB CYS A 305 -4.707 2.418 -1.776 1.00 0.00 C ATOM 248 SG CYS A 305 -5.961 1.415 -0.947 1.00 0.00 S ATOM 0 H CYS A 305 -2.596 3.226 -2.780 1.00 0.00 H new ATOM 0 HA CYS A 305 -3.820 0.696 -2.696 1.00 0.00 H new ATOM 0 HB2 CYS A 305 -3.935 2.686 -1.055 1.00 0.00 H new ATOM 0 HB3 CYS A 305 -5.164 3.348 -2.113 1.00 0.00 H new ATOM 0 HG CYS A 305 -6.612 2.151 -0.096 1.00 0.00 H new ATOM 254 N THR A 306 -5.565 0.531 -4.440 1.00 0.00 N ATOM 255 CA THR A 306 -6.487 0.360 -5.561 1.00 0.00 C ATOM 256 C THR A 306 -7.851 1.003 -5.304 1.00 0.00 C ATOM 257 O THR A 306 -8.733 0.938 -6.161 1.00 0.00 O ATOM 258 CB THR A 306 -6.668 -1.128 -5.865 1.00 0.00 C ATOM 259 OG1 THR A 306 -7.586 -1.312 -6.928 1.00 0.00 O ATOM 260 CG2 THR A 306 -7.171 -1.924 -4.680 1.00 0.00 C ATOM 0 H THR A 306 -5.393 -0.321 -3.906 1.00 0.00 H new ATOM 0 HA THR A 306 -6.045 0.867 -6.419 1.00 0.00 H new ATOM 0 HB THR A 306 -5.676 -1.493 -6.131 1.00 0.00 H new ATOM 0 HG1 THR A 306 -8.158 -0.520 -7.007 1.00 0.00 H new ATOM 0 HG21 THR A 306 -7.277 -2.971 -4.964 1.00 0.00 H new ATOM 0 HG22 THR A 306 -6.460 -1.841 -3.858 1.00 0.00 H new ATOM 0 HG23 THR A 306 -8.138 -1.534 -4.364 1.00 0.00 H new ATOM 268 N SER A 307 -8.035 1.618 -4.139 1.00 0.00 N ATOM 269 CA SER A 307 -9.308 2.252 -3.820 1.00 0.00 C ATOM 270 C SER A 307 -9.133 3.744 -3.583 1.00 0.00 C ATOM 271 O SER A 307 -9.795 4.569 -4.213 1.00 0.00 O ATOM 272 CB SER A 307 -9.931 1.599 -2.585 1.00 0.00 C ATOM 273 OG SER A 307 -10.791 0.532 -2.950 1.00 0.00 O ATOM 0 H SER A 307 -7.327 1.690 -3.408 1.00 0.00 H new ATOM 0 HA SER A 307 -9.974 2.116 -4.672 1.00 0.00 H new ATOM 0 HB2 SER A 307 -9.143 1.227 -1.930 1.00 0.00 H new ATOM 0 HB3 SER A 307 -10.491 2.344 -2.019 1.00 0.00 H new ATOM 0 HG SER A 307 -11.175 0.130 -2.143 1.00 0.00 H new ATOM 279 N CYS A 308 -8.245 4.081 -2.661 1.00 0.00 N ATOM 280 CA CYS A 308 -7.984 5.472 -2.319 1.00 0.00 C ATOM 281 C CYS A 308 -6.769 6.026 -3.067 1.00 0.00 C ATOM 282 O CYS A 308 -6.579 7.240 -3.137 1.00 0.00 O ATOM 283 CB CYS A 308 -7.787 5.597 -0.809 1.00 0.00 C ATOM 284 SG CYS A 308 -6.197 4.982 -0.212 1.00 0.00 S ATOM 0 H CYS A 308 -7.690 3.407 -2.133 1.00 0.00 H new ATOM 0 HA CYS A 308 -8.846 6.065 -2.626 1.00 0.00 H new ATOM 0 HB2 CYS A 308 -7.887 6.645 -0.527 1.00 0.00 H new ATOM 0 HB3 CYS A 308 -8.586 5.054 -0.304 1.00 0.00 H new ATOM 0 HG CYS A 308 -5.863 5.622 0.869 1.00 0.00 H new ATOM 290 N ASN A 309 -5.950 5.137 -3.625 1.00 0.00 N ATOM 291 CA ASN A 309 -4.762 5.555 -4.362 1.00 0.00 C ATOM 292 C ASN A 309 -3.768 6.282 -3.456 1.00 0.00 C ATOM 293 O ASN A 309 -3.285 7.364 -3.788 1.00 0.00 O ATOM 294 CB ASN A 309 -5.160 6.452 -5.537 1.00 0.00 C ATOM 295 CG ASN A 309 -5.253 5.687 -6.842 1.00 0.00 C ATOM 296 OD1 ASN A 309 -4.818 6.167 -7.889 1.00 0.00 O ATOM 297 ND2 ASN A 309 -5.823 4.489 -6.788 1.00 0.00 N ATOM 0 H ASN A 309 -6.087 4.127 -3.581 1.00 0.00 H new ATOM 0 HA ASN A 309 -4.272 4.659 -4.744 1.00 0.00 H new ATOM 0 HB2 ASN A 309 -6.121 6.920 -5.324 1.00 0.00 H new ATOM 0 HB3 ASN A 309 -4.430 7.255 -5.641 1.00 0.00 H new ATOM 0 HD21 ASN A 309 -5.914 3.929 -7.635 1.00 0.00 H new ATOM 0 HD22 ASN A 309 -6.170 4.129 -5.899 1.00 0.00 H new ATOM 304 N GLU A 310 -3.454 5.675 -2.312 1.00 0.00 N ATOM 305 CA GLU A 310 -2.506 6.266 -1.372 1.00 0.00 C ATOM 306 C GLU A 310 -1.160 5.557 -1.459 1.00 0.00 C ATOM 307 O GLU A 310 -1.053 4.482 -2.047 1.00 0.00 O ATOM 308 CB GLU A 310 -3.039 6.194 0.060 1.00 0.00 C ATOM 309 CG GLU A 310 -2.304 7.102 1.035 1.00 0.00 C ATOM 310 CD GLU A 310 -2.170 8.524 0.524 1.00 0.00 C ATOM 311 OE1 GLU A 310 -1.248 8.782 -0.278 1.00 0.00 O ATOM 312 OE2 GLU A 310 -2.987 9.379 0.926 1.00 0.00 O ATOM 0 H GLU A 310 -3.841 4.779 -2.016 1.00 0.00 H new ATOM 0 HA GLU A 310 -2.375 7.314 -1.641 1.00 0.00 H new ATOM 0 HB2 GLU A 310 -4.096 6.459 0.058 1.00 0.00 H new ATOM 0 HB3 GLU A 310 -2.969 5.165 0.413 1.00 0.00 H new ATOM 0 HG2 GLU A 310 -2.835 7.111 1.987 1.00 0.00 H new ATOM 0 HG3 GLU A 310 -1.312 6.694 1.227 1.00 0.00 H new ATOM 319 N MET A 311 -0.137 6.167 -0.877 1.00 0.00 N ATOM 320 CA MET A 311 1.206 5.596 -0.899 1.00 0.00 C ATOM 321 C MET A 311 1.523 4.855 0.397 1.00 0.00 C ATOM 322 O MET A 311 1.835 5.472 1.415 1.00 0.00 O ATOM 323 CB MET A 311 2.244 6.695 -1.132 1.00 0.00 C ATOM 324 CG MET A 311 2.321 7.162 -2.577 1.00 0.00 C ATOM 325 SD MET A 311 4.012 7.497 -3.109 1.00 0.00 S ATOM 326 CE MET A 311 4.617 5.835 -3.378 1.00 0.00 C ATOM 0 H MET A 311 -0.209 7.057 -0.384 1.00 0.00 H new ATOM 0 HA MET A 311 1.245 4.878 -1.718 1.00 0.00 H new ATOM 0 HB2 MET A 311 2.008 7.548 -0.495 1.00 0.00 H new ATOM 0 HB3 MET A 311 3.224 6.329 -0.824 1.00 0.00 H new ATOM 0 HG2 MET A 311 1.884 6.402 -3.224 1.00 0.00 H new ATOM 0 HG3 MET A 311 1.721 8.064 -2.696 1.00 0.00 H new ATOM 0 HE1 MET A 311 5.602 5.728 -2.924 1.00 0.00 H new ATOM 0 HE2 MET A 311 3.930 5.120 -2.926 1.00 0.00 H new ATOM 0 HE3 MET A 311 4.688 5.643 -4.449 1.00 0.00 H new ATOM 336 N ASN A 312 1.450 3.528 0.350 1.00 0.00 N ATOM 337 CA ASN A 312 1.739 2.705 1.520 1.00 0.00 C ATOM 338 C ASN A 312 3.011 1.886 1.310 1.00 0.00 C ATOM 339 O ASN A 312 3.297 1.443 0.198 1.00 0.00 O ATOM 340 CB ASN A 312 0.569 1.770 1.817 1.00 0.00 C ATOM 341 CG ASN A 312 -0.412 2.371 2.799 1.00 0.00 C ATOM 342 OD1 ASN A 312 -0.284 2.197 4.011 1.00 0.00 O ATOM 343 ND2 ASN A 312 -1.400 3.085 2.279 1.00 0.00 N ATOM 0 H ASN A 312 1.194 3.000 -0.484 1.00 0.00 H new ATOM 0 HA ASN A 312 1.889 3.372 2.369 1.00 0.00 H new ATOM 0 HB2 ASN A 312 0.051 1.534 0.888 1.00 0.00 H new ATOM 0 HB3 ASN A 312 0.950 0.830 2.217 1.00 0.00 H new ATOM 0 HD21 ASN A 312 -2.094 3.517 2.890 1.00 0.00 H new ATOM 0 HD22 ASN A 312 -1.467 3.203 1.268 1.00 0.00 H new ATOM 350 N PRO A 313 3.793 1.671 2.383 1.00 0.00 N ATOM 351 CA PRO A 313 5.035 0.895 2.308 1.00 0.00 C ATOM 352 C PRO A 313 4.774 -0.582 2.034 1.00 0.00 C ATOM 353 O PRO A 313 3.640 -1.051 2.136 1.00 0.00 O ATOM 354 CB PRO A 313 5.657 1.080 3.695 1.00 0.00 C ATOM 355 CG PRO A 313 4.508 1.392 4.589 1.00 0.00 C ATOM 356 CD PRO A 313 3.526 2.158 3.748 1.00 0.00 C ATOM 0 HA PRO A 313 5.677 1.229 1.493 1.00 0.00 H new ATOM 0 HB2 PRO A 313 6.177 0.178 4.019 1.00 0.00 H new ATOM 0 HB3 PRO A 313 6.389 1.887 3.696 1.00 0.00 H new ATOM 0 HG2 PRO A 313 4.058 0.479 4.980 1.00 0.00 H new ATOM 0 HG3 PRO A 313 4.830 1.982 5.447 1.00 0.00 H new ATOM 0 HD2 PRO A 313 2.498 1.961 4.051 1.00 0.00 H new ATOM 0 HD3 PRO A 313 3.681 3.234 3.828 1.00 0.00 H new ATOM 364 N PRO A 314 5.825 -1.342 1.682 1.00 0.00 N ATOM 365 CA PRO A 314 5.703 -2.774 1.394 1.00 0.00 C ATOM 366 C PRO A 314 5.111 -3.548 2.567 1.00 0.00 C ATOM 367 O PRO A 314 4.408 -4.540 2.379 1.00 0.00 O ATOM 368 CB PRO A 314 7.147 -3.222 1.126 1.00 0.00 C ATOM 369 CG PRO A 314 8.006 -2.135 1.678 1.00 0.00 C ATOM 370 CD PRO A 314 7.211 -0.870 1.539 1.00 0.00 C ATOM 0 HA PRO A 314 5.031 -2.962 0.557 1.00 0.00 H new ATOM 0 HB2 PRO A 314 7.359 -4.175 1.610 1.00 0.00 H new ATOM 0 HB3 PRO A 314 7.324 -3.360 0.059 1.00 0.00 H new ATOM 0 HG2 PRO A 314 8.255 -2.327 2.722 1.00 0.00 H new ATOM 0 HG3 PRO A 314 8.947 -2.066 1.133 1.00 0.00 H new ATOM 0 HD2 PRO A 314 7.472 -0.141 2.307 1.00 0.00 H new ATOM 0 HD3 PRO A 314 7.378 -0.391 0.574 1.00 0.00 H new ATOM 378 N LEU A 315 5.398 -3.082 3.779 1.00 0.00 N ATOM 379 CA LEU A 315 4.891 -3.726 4.985 1.00 0.00 C ATOM 380 C LEU A 315 4.275 -2.691 5.930 1.00 0.00 C ATOM 381 O LEU A 315 4.926 -1.709 6.287 1.00 0.00 O ATOM 382 CB LEU A 315 6.017 -4.479 5.697 1.00 0.00 C ATOM 383 CG LEU A 315 6.123 -5.965 5.349 1.00 0.00 C ATOM 384 CD1 LEU A 315 7.516 -6.488 5.663 1.00 0.00 C ATOM 385 CD2 LEU A 315 5.070 -6.763 6.101 1.00 0.00 C ATOM 0 H LEU A 315 5.979 -2.261 3.951 1.00 0.00 H new ATOM 0 HA LEU A 315 4.117 -4.437 4.695 1.00 0.00 H new ATOM 0 HB2 LEU A 315 6.965 -3.997 5.457 1.00 0.00 H new ATOM 0 HB3 LEU A 315 5.874 -4.383 6.773 1.00 0.00 H new ATOM 0 HG LEU A 315 5.946 -6.083 4.280 1.00 0.00 H new ATOM 0 HD11 LEU A 315 7.573 -7.547 5.409 1.00 0.00 H new ATOM 0 HD12 LEU A 315 8.252 -5.935 5.080 1.00 0.00 H new ATOM 0 HD13 LEU A 315 7.723 -6.358 6.725 1.00 0.00 H new ATOM 0 HD21 LEU A 315 5.159 -7.818 5.842 1.00 0.00 H new ATOM 0 HD22 LEU A 315 5.217 -6.639 7.174 1.00 0.00 H new ATOM 0 HD23 LEU A 315 4.078 -6.405 5.827 1.00 0.00 H new ATOM 397 N PRO A 316 3.009 -2.889 6.351 1.00 0.00 N ATOM 398 CA PRO A 316 2.192 -4.040 5.956 1.00 0.00 C ATOM 399 C PRO A 316 1.605 -3.877 4.561 1.00 0.00 C ATOM 400 O PRO A 316 1.536 -2.767 4.033 1.00 0.00 O ATOM 401 CB PRO A 316 1.083 -4.054 7.004 1.00 0.00 C ATOM 402 CG PRO A 316 0.918 -2.625 7.393 1.00 0.00 C ATOM 403 CD PRO A 316 2.276 -1.986 7.259 1.00 0.00 C ATOM 0 HA PRO A 316 2.772 -4.962 5.914 1.00 0.00 H new ATOM 0 HB2 PRO A 316 0.158 -4.464 6.598 1.00 0.00 H new ATOM 0 HB3 PRO A 316 1.355 -4.670 7.861 1.00 0.00 H new ATOM 0 HG2 PRO A 316 0.191 -2.129 6.750 1.00 0.00 H new ATOM 0 HG3 PRO A 316 0.549 -2.541 8.415 1.00 0.00 H new ATOM 0 HD2 PRO A 316 2.204 -0.979 6.848 1.00 0.00 H new ATOM 0 HD3 PRO A 316 2.774 -1.901 8.225 1.00 0.00 H new ATOM 411 N SER A 317 1.182 -4.986 3.967 1.00 0.00 N ATOM 412 CA SER A 317 0.599 -4.961 2.630 1.00 0.00 C ATOM 413 C SER A 317 -0.866 -4.529 2.673 1.00 0.00 C ATOM 414 O SER A 317 -1.731 -5.171 2.076 1.00 0.00 O ATOM 415 CB SER A 317 0.721 -6.340 1.977 1.00 0.00 C ATOM 416 OG SER A 317 0.783 -7.365 2.954 1.00 0.00 O ATOM 0 H SER A 317 1.231 -5.913 4.389 1.00 0.00 H new ATOM 0 HA SER A 317 1.149 -4.232 2.035 1.00 0.00 H new ATOM 0 HB2 SER A 317 -0.132 -6.511 1.320 1.00 0.00 H new ATOM 0 HB3 SER A 317 1.615 -6.373 1.354 1.00 0.00 H new ATOM 0 HG SER A 317 0.859 -8.236 2.510 1.00 0.00 H new ATOM 422 N HIS A 318 -1.143 -3.433 3.378 1.00 0.00 N ATOM 423 CA HIS A 318 -2.502 -2.919 3.488 1.00 0.00 C ATOM 424 C HIS A 318 -2.494 -1.418 3.766 1.00 0.00 C ATOM 425 O HIS A 318 -1.686 -0.928 4.556 1.00 0.00 O ATOM 426 CB HIS A 318 -3.266 -3.657 4.591 1.00 0.00 C ATOM 427 CG HIS A 318 -2.762 -3.370 5.972 1.00 0.00 C ATOM 428 ND1 HIS A 318 -2.144 -4.317 6.762 1.00 0.00 N ATOM 429 CD2 HIS A 318 -2.787 -2.230 6.705 1.00 0.00 C ATOM 430 CE1 HIS A 318 -1.814 -3.775 7.921 1.00 0.00 C ATOM 431 NE2 HIS A 318 -2.191 -2.510 7.911 1.00 0.00 N ATOM 0 H HIS A 318 -0.443 -2.886 3.880 1.00 0.00 H new ATOM 0 HA HIS A 318 -3.007 -3.090 2.537 1.00 0.00 H new ATOM 0 HB2 HIS A 318 -4.320 -3.384 4.535 1.00 0.00 H new ATOM 0 HB3 HIS A 318 -3.204 -4.730 4.407 1.00 0.00 H new ATOM 0 HD2 HIS A 318 -3.198 -1.280 6.398 1.00 0.00 H new ATOM 0 HE1 HIS A 318 -1.320 -4.281 8.737 1.00 0.00 H new ATOM 0 HE2 HIS A 318 -2.061 -1.847 8.675 1.00 0.00 H new ATOM 440 N CYS A 319 -3.396 -0.694 3.112 1.00 0.00 N ATOM 441 CA CYS A 319 -3.487 0.751 3.289 1.00 0.00 C ATOM 442 C CYS A 319 -3.806 1.105 4.737 1.00 0.00 C ATOM 443 O CYS A 319 -4.870 0.766 5.250 1.00 0.00 O ATOM 444 CB CYS A 319 -4.553 1.337 2.363 1.00 0.00 C ATOM 445 SG CYS A 319 -4.579 3.143 2.328 1.00 0.00 S ATOM 0 H CYS A 319 -4.073 -1.083 2.456 1.00 0.00 H new ATOM 0 HA CYS A 319 -2.519 1.181 3.033 1.00 0.00 H new ATOM 0 HB2 CYS A 319 -4.386 0.966 1.352 1.00 0.00 H new ATOM 0 HB3 CYS A 319 -5.532 0.975 2.677 1.00 0.00 H new ATOM 0 HG CYS A 319 -5.241 3.547 1.285 1.00 0.00 H new ATOM 450 N ASN A 320 -2.876 1.790 5.393 1.00 0.00 N ATOM 451 CA ASN A 320 -3.060 2.190 6.783 1.00 0.00 C ATOM 452 C ASN A 320 -4.151 3.252 6.922 1.00 0.00 C ATOM 453 O ASN A 320 -4.577 3.570 8.033 1.00 0.00 O ATOM 454 CB ASN A 320 -1.743 2.716 7.359 1.00 0.00 C ATOM 455 CG ASN A 320 -1.005 1.667 8.168 1.00 0.00 C ATOM 456 OD1 ASN A 320 -1.611 0.922 8.939 1.00 0.00 O ATOM 457 ND2 ASN A 320 0.310 1.605 7.997 1.00 0.00 N ATOM 0 H ASN A 320 -1.987 2.080 4.985 1.00 0.00 H new ATOM 0 HA ASN A 320 -3.375 1.310 7.343 1.00 0.00 H new ATOM 0 HB2 ASN A 320 -1.105 3.058 6.545 1.00 0.00 H new ATOM 0 HB3 ASN A 320 -1.946 3.581 7.990 1.00 0.00 H new ATOM 0 HD21 ASN A 320 0.860 0.920 8.515 1.00 0.00 H new ATOM 0 HD22 ASN A 320 0.770 2.242 7.347 1.00 0.00 H new ATOM 464 N ARG A 321 -4.596 3.805 5.796 1.00 0.00 N ATOM 465 CA ARG A 321 -5.629 4.833 5.809 1.00 0.00 C ATOM 466 C ARG A 321 -7.024 4.226 5.663 1.00 0.00 C ATOM 467 O ARG A 321 -7.789 4.168 6.624 1.00 0.00 O ATOM 468 CB ARG A 321 -5.379 5.848 4.689 1.00 0.00 C ATOM 469 CG ARG A 321 -5.332 7.288 5.173 1.00 0.00 C ATOM 470 CD ARG A 321 -6.673 7.735 5.732 1.00 0.00 C ATOM 471 NE ARG A 321 -6.540 8.346 7.052 1.00 0.00 N ATOM 472 CZ ARG A 321 -6.134 9.599 7.252 1.00 0.00 C ATOM 473 NH1 ARG A 321 -5.816 10.372 6.221 1.00 0.00 N ATOM 474 NH2 ARG A 321 -6.042 10.077 8.485 1.00 0.00 N ATOM 0 H ARG A 321 -4.257 3.558 4.866 1.00 0.00 H new ATOM 0 HA ARG A 321 -5.582 5.340 6.773 1.00 0.00 H new ATOM 0 HB2 ARG A 321 -4.437 5.608 4.196 1.00 0.00 H new ATOM 0 HB3 ARG A 321 -6.165 5.751 3.940 1.00 0.00 H new ATOM 0 HG2 ARG A 321 -4.565 7.389 5.941 1.00 0.00 H new ATOM 0 HG3 ARG A 321 -5.045 7.940 4.348 1.00 0.00 H new ATOM 0 HD2 ARG A 321 -7.132 8.448 5.047 1.00 0.00 H new ATOM 0 HD3 ARG A 321 -7.343 6.878 5.795 1.00 0.00 H new ATOM 0 HE ARG A 321 -6.772 7.780 7.868 1.00 0.00 H new ATOM 0 HH11 ARG A 321 -5.882 10.007 5.271 1.00 0.00 H new ATOM 0 HH12 ARG A 321 -5.506 11.331 6.379 1.00 0.00 H new ATOM 0 HH21 ARG A 321 -6.282 9.485 9.281 1.00 0.00 H new ATOM 0 HH22 ARG A 321 -5.731 11.036 8.638 1.00 0.00 H new ATOM 488 N CYS A 322 -7.352 3.789 4.450 1.00 0.00 N ATOM 489 CA CYS A 322 -8.662 3.203 4.177 1.00 0.00 C ATOM 490 C CYS A 322 -8.712 1.717 4.543 1.00 0.00 C ATOM 491 O CYS A 322 -9.779 1.103 4.512 1.00 0.00 O ATOM 492 CB CYS A 322 -9.031 3.399 2.699 1.00 0.00 C ATOM 493 SG CYS A 322 -8.342 2.159 1.573 1.00 0.00 S ATOM 0 H CYS A 322 -6.731 3.829 3.642 1.00 0.00 H new ATOM 0 HA CYS A 322 -9.390 3.719 4.803 1.00 0.00 H new ATOM 0 HB2 CYS A 322 -10.117 3.390 2.606 1.00 0.00 H new ATOM 0 HB3 CYS A 322 -8.692 4.385 2.382 1.00 0.00 H new ATOM 0 HG CYS A 322 -8.718 2.421 0.356 1.00 0.00 H new ATOM 498 N TRP A 323 -7.562 1.139 4.884 1.00 0.00 N ATOM 499 CA TRP A 323 -7.502 -0.275 5.244 1.00 0.00 C ATOM 500 C TRP A 323 -7.813 -1.153 4.035 1.00 0.00 C ATOM 501 O TRP A 323 -8.892 -1.738 3.937 1.00 0.00 O ATOM 502 CB TRP A 323 -8.479 -0.579 6.385 1.00 0.00 C ATOM 503 CG TRP A 323 -7.860 -1.362 7.503 1.00 0.00 C ATOM 504 CD1 TRP A 323 -7.415 -0.873 8.698 1.00 0.00 C ATOM 505 CD2 TRP A 323 -7.617 -2.773 7.531 1.00 0.00 C ATOM 506 NE1 TRP A 323 -6.910 -1.894 9.467 1.00 0.00 N ATOM 507 CE2 TRP A 323 -7.023 -3.070 8.772 1.00 0.00 C ATOM 508 CE3 TRP A 323 -7.845 -3.814 6.627 1.00 0.00 C ATOM 509 CZ2 TRP A 323 -6.654 -4.364 9.131 1.00 0.00 C ATOM 510 CZ3 TRP A 323 -7.478 -5.099 6.984 1.00 0.00 C ATOM 511 CH2 TRP A 323 -6.889 -5.363 8.226 1.00 0.00 C ATOM 0 H TRP A 323 -6.665 1.624 4.918 1.00 0.00 H new ATOM 0 HA TRP A 323 -6.490 -0.498 5.581 1.00 0.00 H new ATOM 0 HB2 TRP A 323 -8.869 0.359 6.780 1.00 0.00 H new ATOM 0 HB3 TRP A 323 -9.328 -1.135 5.988 1.00 0.00 H new ATOM 0 HD1 TRP A 323 -7.454 0.165 8.995 1.00 0.00 H new ATOM 0 HE1 TRP A 323 -6.516 -1.793 10.402 1.00 0.00 H new ATOM 0 HE3 TRP A 323 -8.300 -3.619 5.667 1.00 0.00 H new ATOM 0 HZ2 TRP A 323 -6.199 -4.571 10.088 1.00 0.00 H new ATOM 0 HZ3 TRP A 323 -7.649 -5.912 6.293 1.00 0.00 H new ATOM 0 HH2 TRP A 323 -6.614 -6.377 8.475 1.00 0.00 H new ATOM 522 N ALA A 324 -6.861 -1.235 3.109 1.00 0.00 N ATOM 523 CA ALA A 324 -7.036 -2.038 1.904 1.00 0.00 C ATOM 524 C ALA A 324 -5.771 -2.822 1.575 1.00 0.00 C ATOM 525 O ALA A 324 -4.701 -2.243 1.387 1.00 0.00 O ATOM 526 CB ALA A 324 -7.427 -1.150 0.732 1.00 0.00 C ATOM 0 H ALA A 324 -5.963 -0.756 3.171 1.00 0.00 H new ATOM 0 HA ALA A 324 -7.837 -2.754 2.089 1.00 0.00 H new ATOM 0 HB1 ALA A 324 -7.555 -1.762 -0.161 1.00 0.00 H new ATOM 0 HB2 ALA A 324 -8.363 -0.639 0.959 1.00 0.00 H new ATOM 0 HB3 ALA A 324 -6.644 -0.412 0.558 1.00 0.00 H new ATOM 532 N LEU A 325 -5.901 -4.143 1.505 1.00 0.00 N ATOM 533 CA LEU A 325 -4.767 -5.007 1.196 1.00 0.00 C ATOM 534 C LEU A 325 -4.426 -4.944 -0.290 1.00 0.00 C ATOM 535 O LEU A 325 -5.305 -4.761 -1.132 1.00 0.00 O ATOM 536 CB LEU A 325 -5.072 -6.450 1.604 1.00 0.00 C ATOM 537 CG LEU A 325 -4.516 -6.867 2.967 1.00 0.00 C ATOM 538 CD1 LEU A 325 -5.226 -6.120 4.084 1.00 0.00 C ATOM 539 CD2 LEU A 325 -4.644 -8.372 3.159 1.00 0.00 C ATOM 0 H LEU A 325 -6.779 -4.638 1.658 1.00 0.00 H new ATOM 0 HA LEU A 325 -3.906 -4.653 1.763 1.00 0.00 H new ATOM 0 HB2 LEU A 325 -6.153 -6.589 1.611 1.00 0.00 H new ATOM 0 HB3 LEU A 325 -4.670 -7.120 0.844 1.00 0.00 H new ATOM 0 HG LEU A 325 -3.458 -6.607 3.001 1.00 0.00 H new ATOM 0 HD11 LEU A 325 -4.817 -6.430 5.046 1.00 0.00 H new ATOM 0 HD12 LEU A 325 -5.079 -5.048 3.955 1.00 0.00 H new ATOM 0 HD13 LEU A 325 -6.292 -6.346 4.053 1.00 0.00 H new ATOM 0 HD21 LEU A 325 -4.243 -8.650 4.134 1.00 0.00 H new ATOM 0 HD22 LEU A 325 -5.694 -8.658 3.103 1.00 0.00 H new ATOM 0 HD23 LEU A 325 -4.086 -8.887 2.377 1.00 0.00 H new