USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 187 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 415 CYS SG : rot 20:sc= -1.03 USER MOD Set 1.2: A 418 CYS SG : rot -45:sc= 0.224 USER MOD Set 1.3: A 431 HIS : no HE2:sc= -1.34 K(o=-3,f=-4.8) USER MOD Set 1.4: A 436 HIS : no HD1:sc= -0.842 K(o=-3,f=-7.5!) USER MOD Single : A 413 TYR OH : rot 180:sc= 0 USER MOD Single : A 416 GLN : amide:sc= 0.0273 X(o=0.027,f=0) USER MOD Single : A 417 SER OG : rot 180:sc= 0 USER MOD Single : A 420 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 423 SER OG : rot 180:sc= 0 USER MOD Single : A 427 HIS : no HD1:sc= -3.4! C(o=-3.4!,f=-3.9!) USER MOD Single : A 429 ASN : amide:sc= -3.8! C(o=-3.8!,f=-6.1!) USER MOD Single : A 433 LYS NZ :NH3+ 155:sc= -0.93 (180deg=-2.03!) USER MOD Single : A 434 GLN : amide:sc= -0.0623 X(o=-0.062,f=-0.25) USER MOD ----------------------------------------------------------------- ATOM 122 N PRO A 412 7.964 1.193 -11.644 1.00 0.00 N ATOM 123 CA PRO A 412 7.441 2.214 -12.556 1.00 0.00 C ATOM 124 C PRO A 412 5.997 2.589 -12.241 1.00 0.00 C ATOM 125 O PRO A 412 5.654 3.769 -12.167 1.00 0.00 O ATOM 126 CB PRO A 412 7.532 1.544 -13.929 1.00 0.00 C ATOM 127 CG PRO A 412 7.481 0.083 -13.642 1.00 0.00 C ATOM 128 CD PRO A 412 8.165 -0.102 -12.316 1.00 0.00 C ATOM 0 HA PRO A 412 7.999 3.148 -12.484 1.00 0.00 H new ATOM 0 HB2 PRO A 412 6.708 1.850 -14.574 1.00 0.00 H new ATOM 0 HB3 PRO A 412 8.455 1.815 -14.441 1.00 0.00 H new ATOM 0 HG2 PRO A 412 6.451 -0.271 -13.603 1.00 0.00 H new ATOM 0 HG3 PRO A 412 7.984 -0.486 -14.424 1.00 0.00 H new ATOM 0 HD2 PRO A 412 7.725 -0.922 -11.748 1.00 0.00 H new ATOM 0 HD3 PRO A 412 9.224 -0.331 -12.439 1.00 0.00 H new ATOM 136 N TYR A 413 5.156 1.578 -12.055 1.00 0.00 N ATOM 137 CA TYR A 413 3.748 1.801 -11.749 1.00 0.00 C ATOM 138 C TYR A 413 3.589 2.540 -10.424 1.00 0.00 C ATOM 139 O TYR A 413 3.632 1.932 -9.353 1.00 0.00 O ATOM 140 CB TYR A 413 2.998 0.469 -11.697 1.00 0.00 C ATOM 141 CG TYR A 413 2.956 -0.255 -13.023 1.00 0.00 C ATOM 142 CD1 TYR A 413 3.641 0.237 -14.128 1.00 0.00 C ATOM 143 CD2 TYR A 413 2.232 -1.431 -13.172 1.00 0.00 C ATOM 144 CE1 TYR A 413 3.604 -0.421 -15.342 1.00 0.00 C ATOM 145 CE2 TYR A 413 2.191 -2.097 -14.382 1.00 0.00 C ATOM 146 CZ TYR A 413 2.878 -1.587 -15.464 1.00 0.00 C ATOM 147 OH TYR A 413 2.840 -2.246 -16.672 1.00 0.00 O ATOM 0 H TYR A 413 5.425 0.596 -12.111 1.00 0.00 H new ATOM 0 HA TYR A 413 3.324 2.418 -12.541 1.00 0.00 H new ATOM 0 HB2 TYR A 413 3.470 -0.175 -10.956 1.00 0.00 H new ATOM 0 HB3 TYR A 413 1.978 0.649 -11.359 1.00 0.00 H new ATOM 0 HD1 TYR A 413 4.212 1.149 -14.036 1.00 0.00 H new ATOM 0 HD2 TYR A 413 1.692 -1.832 -12.327 1.00 0.00 H new ATOM 0 HE1 TYR A 413 4.141 -0.024 -16.191 1.00 0.00 H new ATOM 0 HE2 TYR A 413 1.625 -3.011 -14.480 1.00 0.00 H new ATOM 0 HH TYR A 413 2.286 -3.050 -16.589 1.00 0.00 H new ATOM 157 N ILE A 414 3.405 3.853 -10.504 1.00 0.00 N ATOM 158 CA ILE A 414 3.238 4.675 -9.312 1.00 0.00 C ATOM 159 C ILE A 414 1.797 5.154 -9.173 1.00 0.00 C ATOM 160 O ILE A 414 1.210 5.677 -10.120 1.00 0.00 O ATOM 161 CB ILE A 414 4.173 5.898 -9.336 1.00 0.00 C ATOM 162 CG1 ILE A 414 5.633 5.449 -9.423 1.00 0.00 C ATOM 163 CG2 ILE A 414 3.950 6.760 -8.102 1.00 0.00 C ATOM 164 CD1 ILE A 414 5.986 4.348 -8.448 1.00 0.00 C ATOM 0 H ILE A 414 3.368 4.371 -11.382 1.00 0.00 H new ATOM 0 HA ILE A 414 3.495 4.048 -8.458 1.00 0.00 H new ATOM 0 HB ILE A 414 3.943 6.496 -10.218 1.00 0.00 H new ATOM 0 HG12 ILE A 414 5.839 5.105 -10.437 1.00 0.00 H new ATOM 0 HG13 ILE A 414 6.280 6.307 -9.240 1.00 0.00 H new ATOM 0 HG21 ILE A 414 4.618 7.620 -8.134 1.00 0.00 H new ATOM 0 HG22 ILE A 414 2.916 7.104 -8.081 1.00 0.00 H new ATOM 0 HG23 ILE A 414 4.156 6.174 -7.207 1.00 0.00 H new ATOM 0 HD11 ILE A 414 7.036 4.080 -8.566 1.00 0.00 H new ATOM 0 HD12 ILE A 414 5.812 4.695 -7.429 1.00 0.00 H new ATOM 0 HD13 ILE A 414 5.365 3.474 -8.645 1.00 0.00 H new ATOM 176 N CYS A 415 1.232 4.972 -7.984 1.00 0.00 N ATOM 177 CA CYS A 415 -0.141 5.386 -7.718 1.00 0.00 C ATOM 178 C CYS A 415 -0.330 6.870 -8.023 1.00 0.00 C ATOM 179 O CYS A 415 0.372 7.720 -7.477 1.00 0.00 O ATOM 180 CB CYS A 415 -0.507 5.104 -6.259 1.00 0.00 C ATOM 181 SG CYS A 415 -2.291 5.209 -5.907 1.00 0.00 S ATOM 0 H CYS A 415 1.704 4.541 -7.189 1.00 0.00 H new ATOM 0 HA CYS A 415 -0.800 4.812 -8.369 1.00 0.00 H new ATOM 0 HB2 CYS A 415 -0.153 4.108 -5.993 1.00 0.00 H new ATOM 0 HB3 CYS A 415 0.021 5.812 -5.620 1.00 0.00 H new ATOM 0 HG CYS A 415 -2.960 5.090 -7.015 1.00 0.00 H new ATOM 186 N GLN A 416 -1.284 7.171 -8.898 1.00 0.00 N ATOM 187 CA GLN A 416 -1.565 8.550 -9.276 1.00 0.00 C ATOM 188 C GLN A 416 -2.541 9.195 -8.297 1.00 0.00 C ATOM 189 O GLN A 416 -3.187 10.193 -8.616 1.00 0.00 O ATOM 190 CB GLN A 416 -2.136 8.607 -10.694 1.00 0.00 C ATOM 191 CG GLN A 416 -1.302 7.851 -11.716 1.00 0.00 C ATOM 192 CD GLN A 416 -0.195 8.701 -12.310 1.00 0.00 C ATOM 193 OE1 GLN A 416 -0.445 9.573 -13.143 1.00 0.00 O ATOM 194 NE2 GLN A 416 1.037 8.452 -11.883 1.00 0.00 N ATOM 0 H GLN A 416 -1.875 6.478 -9.358 1.00 0.00 H new ATOM 0 HA GLN A 416 -0.628 9.106 -9.247 1.00 0.00 H new ATOM 0 HB2 GLN A 416 -3.146 8.197 -10.687 1.00 0.00 H new ATOM 0 HB3 GLN A 416 -2.217 9.649 -11.003 1.00 0.00 H new ATOM 0 HG2 GLN A 416 -0.865 6.971 -11.244 1.00 0.00 H new ATOM 0 HG3 GLN A 416 -1.950 7.495 -12.516 1.00 0.00 H new ATOM 0 HE21 GLN A 416 1.199 7.720 -11.191 1.00 0.00 H new ATOM 0 HE22 GLN A 416 1.822 8.993 -12.246 1.00 0.00 H new ATOM 203 N SER A 417 -2.642 8.618 -7.104 1.00 0.00 N ATOM 204 CA SER A 417 -3.542 9.134 -6.079 1.00 0.00 C ATOM 205 C SER A 417 -2.761 9.598 -4.854 1.00 0.00 C ATOM 206 O SER A 417 -2.998 10.686 -4.327 1.00 0.00 O ATOM 207 CB SER A 417 -4.557 8.062 -5.675 1.00 0.00 C ATOM 208 OG SER A 417 -5.722 8.135 -6.479 1.00 0.00 O ATOM 0 H SER A 417 -2.112 7.793 -6.823 1.00 0.00 H new ATOM 0 HA SER A 417 -4.074 9.990 -6.495 1.00 0.00 H new ATOM 0 HB2 SER A 417 -4.106 7.074 -5.772 1.00 0.00 H new ATOM 0 HB3 SER A 417 -4.826 8.188 -4.626 1.00 0.00 H new ATOM 0 HG SER A 417 -6.354 7.439 -6.203 1.00 0.00 H new ATOM 214 N CYS A 418 -1.827 8.766 -4.405 1.00 0.00 N ATOM 215 CA CYS A 418 -1.010 9.089 -3.242 1.00 0.00 C ATOM 216 C CYS A 418 0.460 9.224 -3.630 1.00 0.00 C ATOM 217 O CYS A 418 1.132 10.175 -3.235 1.00 0.00 O ATOM 218 CB CYS A 418 -1.168 8.012 -2.167 1.00 0.00 C ATOM 219 SG CYS A 418 -0.731 6.334 -2.726 1.00 0.00 S ATOM 0 H CYS A 418 -1.617 7.863 -4.830 1.00 0.00 H new ATOM 0 HA CYS A 418 -1.352 10.044 -2.843 1.00 0.00 H new ATOM 0 HB2 CYS A 418 -0.544 8.273 -1.312 1.00 0.00 H new ATOM 0 HB3 CYS A 418 -2.201 8.010 -1.819 1.00 0.00 H new ATOM 0 HG CYS A 418 -1.260 6.114 -3.893 1.00 0.00 H new ATOM 224 N GLY A 419 0.951 8.264 -4.408 1.00 0.00 N ATOM 225 CA GLY A 419 2.337 8.294 -4.837 1.00 0.00 C ATOM 226 C GLY A 419 3.047 6.976 -4.596 1.00 0.00 C ATOM 227 O GLY A 419 4.270 6.889 -4.718 1.00 0.00 O ATOM 0 H GLY A 419 0.414 7.467 -4.749 1.00 0.00 H new ATOM 0 HA2 GLY A 419 2.380 8.538 -5.898 1.00 0.00 H new ATOM 0 HA3 GLY A 419 2.862 9.088 -4.306 1.00 0.00 H new ATOM 231 N LYS A 420 2.281 5.947 -4.250 1.00 0.00 N ATOM 232 CA LYS A 420 2.843 4.627 -3.991 1.00 0.00 C ATOM 233 C LYS A 420 3.470 4.045 -5.253 1.00 0.00 C ATOM 234 O LYS A 420 3.462 4.675 -6.310 1.00 0.00 O ATOM 235 CB LYS A 420 1.759 3.683 -3.465 1.00 0.00 C ATOM 236 CG LYS A 420 1.624 3.696 -1.952 1.00 0.00 C ATOM 237 CD LYS A 420 0.956 2.430 -1.442 1.00 0.00 C ATOM 238 CE LYS A 420 0.769 2.468 0.068 1.00 0.00 C ATOM 239 NZ LYS A 420 0.774 1.102 0.662 1.00 0.00 N ATOM 0 H LYS A 420 1.268 6.002 -4.142 1.00 0.00 H new ATOM 0 HA LYS A 420 3.622 4.733 -3.236 1.00 0.00 H new ATOM 0 HB2 LYS A 420 0.802 3.958 -3.909 1.00 0.00 H new ATOM 0 HB3 LYS A 420 1.983 2.668 -3.793 1.00 0.00 H new ATOM 0 HG2 LYS A 420 2.610 3.796 -1.498 1.00 0.00 H new ATOM 0 HG3 LYS A 420 1.042 4.565 -1.645 1.00 0.00 H new ATOM 0 HD2 LYS A 420 -0.013 2.308 -1.927 1.00 0.00 H new ATOM 0 HD3 LYS A 420 1.560 1.564 -1.713 1.00 0.00 H new ATOM 0 HE2 LYS A 420 1.564 3.062 0.518 1.00 0.00 H new ATOM 0 HE3 LYS A 420 -0.172 2.964 0.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 420 0.644 1.171 1.692 1.00 0.00 H new ATOM 0 HZ2 LYS A 420 -0.001 0.542 0.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 420 1.682 0.638 0.458 1.00 0.00 H new ATOM 253 N GLY A 421 4.012 2.836 -5.136 1.00 0.00 N ATOM 254 CA GLY A 421 4.635 2.189 -6.276 1.00 0.00 C ATOM 255 C GLY A 421 4.455 0.684 -6.258 1.00 0.00 C ATOM 256 O GLY A 421 4.489 0.060 -5.196 1.00 0.00 O ATOM 0 H GLY A 421 4.031 2.294 -4.272 1.00 0.00 H new ATOM 0 HA2 GLY A 421 4.210 2.592 -7.195 1.00 0.00 H new ATOM 0 HA3 GLY A 421 5.699 2.424 -6.287 1.00 0.00 H new ATOM 260 N PHE A 422 4.262 0.098 -7.435 1.00 0.00 N ATOM 261 CA PHE A 422 4.074 -1.344 -7.549 1.00 0.00 C ATOM 262 C PHE A 422 4.832 -1.897 -8.752 1.00 0.00 C ATOM 263 O PHE A 422 5.213 -1.153 -9.656 1.00 0.00 O ATOM 264 CB PHE A 422 2.586 -1.677 -7.673 1.00 0.00 C ATOM 265 CG PHE A 422 1.778 -1.263 -6.476 1.00 0.00 C ATOM 266 CD1 PHE A 422 1.564 0.077 -6.198 1.00 0.00 C ATOM 267 CD2 PHE A 422 1.232 -2.215 -5.630 1.00 0.00 C ATOM 268 CE1 PHE A 422 0.821 0.460 -5.097 1.00 0.00 C ATOM 269 CE2 PHE A 422 0.488 -1.838 -4.527 1.00 0.00 C ATOM 270 CZ PHE A 422 0.282 -0.499 -4.261 1.00 0.00 C ATOM 0 H PHE A 422 4.232 0.599 -8.323 1.00 0.00 H new ATOM 0 HA PHE A 422 4.470 -1.810 -6.646 1.00 0.00 H new ATOM 0 HB2 PHE A 422 2.185 -1.187 -8.560 1.00 0.00 H new ATOM 0 HB3 PHE A 422 2.473 -2.751 -7.824 1.00 0.00 H new ATOM 0 HD1 PHE A 422 1.982 0.831 -6.849 1.00 0.00 H new ATOM 0 HD2 PHE A 422 1.389 -3.264 -5.834 1.00 0.00 H new ATOM 0 HE1 PHE A 422 0.662 1.508 -4.890 1.00 0.00 H new ATOM 0 HE2 PHE A 422 0.069 -2.590 -3.875 1.00 0.00 H new ATOM 0 HZ PHE A 422 -0.300 -0.202 -3.401 1.00 0.00 H new ATOM 280 N SER A 423 5.048 -3.209 -8.756 1.00 0.00 N ATOM 281 CA SER A 423 5.764 -3.863 -9.845 1.00 0.00 C ATOM 282 C SER A 423 4.793 -4.378 -10.902 1.00 0.00 C ATOM 283 O SER A 423 5.112 -4.412 -12.090 1.00 0.00 O ATOM 284 CB SER A 423 6.610 -5.018 -9.306 1.00 0.00 C ATOM 285 OG SER A 423 7.856 -4.553 -8.817 1.00 0.00 O ATOM 0 H SER A 423 4.737 -3.840 -8.017 1.00 0.00 H new ATOM 0 HA SER A 423 6.421 -3.127 -10.309 1.00 0.00 H new ATOM 0 HB2 SER A 423 6.070 -5.527 -8.508 1.00 0.00 H new ATOM 0 HB3 SER A 423 6.776 -5.751 -10.096 1.00 0.00 H new ATOM 0 HG SER A 423 8.377 -5.310 -8.477 1.00 0.00 H new ATOM 291 N ARG A 424 3.605 -4.779 -10.460 1.00 0.00 N ATOM 292 CA ARG A 424 2.586 -5.294 -11.366 1.00 0.00 C ATOM 293 C ARG A 424 1.398 -4.341 -11.447 1.00 0.00 C ATOM 294 O ARG A 424 1.132 -3.562 -10.531 1.00 0.00 O ATOM 295 CB ARG A 424 2.116 -6.675 -10.907 1.00 0.00 C ATOM 296 CG ARG A 424 3.169 -7.760 -11.061 1.00 0.00 C ATOM 297 CD ARG A 424 2.536 -9.119 -11.318 1.00 0.00 C ATOM 298 NE ARG A 424 1.414 -9.379 -10.420 1.00 0.00 N ATOM 299 CZ ARG A 424 0.568 -10.391 -10.575 1.00 0.00 C ATOM 300 NH1 ARG A 424 0.715 -11.233 -11.589 1.00 0.00 N ATOM 301 NH2 ARG A 424 -0.428 -10.562 -9.716 1.00 0.00 N ATOM 0 H ARG A 424 3.325 -4.757 -9.479 1.00 0.00 H new ATOM 0 HA ARG A 424 3.028 -5.380 -12.358 1.00 0.00 H new ATOM 0 HB2 ARG A 424 1.816 -6.618 -9.861 1.00 0.00 H new ATOM 0 HB3 ARG A 424 1.231 -6.956 -11.478 1.00 0.00 H new ATOM 0 HG2 ARG A 424 3.836 -7.507 -11.885 1.00 0.00 H new ATOM 0 HG3 ARG A 424 3.780 -7.807 -10.159 1.00 0.00 H new ATOM 0 HD2 ARG A 424 2.192 -9.169 -12.351 1.00 0.00 H new ATOM 0 HD3 ARG A 424 3.288 -9.898 -11.194 1.00 0.00 H new ATOM 0 HE ARG A 424 1.272 -8.749 -9.631 1.00 0.00 H new ATOM 0 HH11 ARG A 424 1.479 -11.104 -12.252 1.00 0.00 H new ATOM 0 HH12 ARG A 424 0.064 -12.009 -11.706 1.00 0.00 H new ATOM 0 HH21 ARG A 424 -0.545 -9.916 -8.935 1.00 0.00 H new ATOM 0 HH22 ARG A 424 -1.077 -11.340 -9.836 1.00 0.00 H new ATOM 315 N PRO A 425 0.665 -4.401 -12.569 1.00 0.00 N ATOM 316 CA PRO A 425 -0.507 -3.551 -12.796 1.00 0.00 C ATOM 317 C PRO A 425 -1.678 -3.924 -11.894 1.00 0.00 C ATOM 318 O PRO A 425 -2.360 -3.054 -11.353 1.00 0.00 O ATOM 319 CB PRO A 425 -0.857 -3.813 -14.263 1.00 0.00 C ATOM 320 CG PRO A 425 -0.314 -5.171 -14.545 1.00 0.00 C ATOM 321 CD PRO A 425 0.924 -5.306 -13.702 1.00 0.00 C ATOM 0 HA PRO A 425 -0.300 -2.504 -12.573 1.00 0.00 H new ATOM 0 HB2 PRO A 425 -1.934 -3.776 -14.426 1.00 0.00 H new ATOM 0 HB3 PRO A 425 -0.410 -3.064 -14.917 1.00 0.00 H new ATOM 0 HG2 PRO A 425 -1.042 -5.942 -14.295 1.00 0.00 H new ATOM 0 HG3 PRO A 425 -0.080 -5.285 -15.603 1.00 0.00 H new ATOM 0 HD2 PRO A 425 1.074 -6.333 -13.370 1.00 0.00 H new ATOM 0 HD3 PRO A 425 1.819 -5.015 -14.252 1.00 0.00 H new ATOM 329 N ASP A 426 -1.906 -5.224 -11.736 1.00 0.00 N ATOM 330 CA ASP A 426 -2.994 -5.713 -10.898 1.00 0.00 C ATOM 331 C ASP A 426 -2.736 -5.392 -9.429 1.00 0.00 C ATOM 332 O ASP A 426 -3.655 -5.042 -8.688 1.00 0.00 O ATOM 333 CB ASP A 426 -3.169 -7.221 -11.080 1.00 0.00 C ATOM 334 CG ASP A 426 -3.602 -7.588 -12.486 1.00 0.00 C ATOM 335 OD1 ASP A 426 -2.774 -7.464 -13.413 1.00 0.00 O ATOM 336 OD2 ASP A 426 -4.767 -8.001 -12.658 1.00 0.00 O ATOM 0 H ASP A 426 -1.351 -5.957 -12.178 1.00 0.00 H new ATOM 0 HA ASP A 426 -3.910 -5.209 -11.206 1.00 0.00 H new ATOM 0 HB2 ASP A 426 -2.229 -7.723 -10.850 1.00 0.00 H new ATOM 0 HB3 ASP A 426 -3.909 -7.587 -10.368 1.00 0.00 H new ATOM 341 N HIS A 427 -1.478 -5.514 -9.014 1.00 0.00 N ATOM 342 CA HIS A 427 -1.099 -5.237 -7.634 1.00 0.00 C ATOM 343 C HIS A 427 -1.459 -3.805 -7.248 1.00 0.00 C ATOM 344 O HIS A 427 -2.072 -3.568 -6.207 1.00 0.00 O ATOM 345 CB HIS A 427 0.400 -5.469 -7.439 1.00 0.00 C ATOM 346 CG HIS A 427 0.783 -6.916 -7.408 1.00 0.00 C ATOM 347 ND1 HIS A 427 2.063 -7.361 -7.663 1.00 0.00 N ATOM 348 CD2 HIS A 427 0.047 -8.022 -7.148 1.00 0.00 C ATOM 349 CE1 HIS A 427 2.097 -8.678 -7.564 1.00 0.00 C ATOM 350 NE2 HIS A 427 0.886 -9.104 -7.252 1.00 0.00 N ATOM 0 H HIS A 427 -0.705 -5.803 -9.614 1.00 0.00 H new ATOM 0 HA HIS A 427 -1.652 -5.918 -6.987 1.00 0.00 H new ATOM 0 HB2 HIS A 427 0.944 -4.975 -8.244 1.00 0.00 H new ATOM 0 HB3 HIS A 427 0.714 -4.999 -6.507 1.00 0.00 H new ATOM 0 HD2 HIS A 427 -1.005 -8.048 -6.904 1.00 0.00 H new ATOM 0 HE1 HIS A 427 2.967 -9.301 -7.713 1.00 0.00 H new ATOM 0 HE2 HIS A 427 0.618 -10.078 -7.111 1.00 0.00 H new ATOM 358 N LEU A 428 -1.072 -2.855 -8.092 1.00 0.00 N ATOM 359 CA LEU A 428 -1.353 -1.446 -7.839 1.00 0.00 C ATOM 360 C LEU A 428 -2.856 -1.188 -7.810 1.00 0.00 C ATOM 361 O LEU A 428 -3.362 -0.506 -6.919 1.00 0.00 O ATOM 362 CB LEU A 428 -0.695 -0.574 -8.910 1.00 0.00 C ATOM 363 CG LEU A 428 -1.353 0.781 -9.169 1.00 0.00 C ATOM 364 CD1 LEU A 428 -1.294 1.650 -7.922 1.00 0.00 C ATOM 365 CD2 LEU A 428 -0.685 1.483 -10.342 1.00 0.00 C ATOM 0 H LEU A 428 -0.563 -3.035 -8.957 1.00 0.00 H new ATOM 0 HA LEU A 428 -0.939 -1.187 -6.864 1.00 0.00 H new ATOM 0 HB2 LEU A 428 0.343 -0.403 -8.624 1.00 0.00 H new ATOM 0 HB3 LEU A 428 -0.679 -1.133 -9.846 1.00 0.00 H new ATOM 0 HG LEU A 428 -2.400 0.613 -9.421 1.00 0.00 H new ATOM 0 HD11 LEU A 428 -1.767 2.611 -8.125 1.00 0.00 H new ATOM 0 HD12 LEU A 428 -1.819 1.152 -7.107 1.00 0.00 H new ATOM 0 HD13 LEU A 428 -0.254 1.811 -7.639 1.00 0.00 H new ATOM 0 HD21 LEU A 428 -1.167 2.446 -10.512 1.00 0.00 H new ATOM 0 HD22 LEU A 428 0.370 1.639 -10.119 1.00 0.00 H new ATOM 0 HD23 LEU A 428 -0.780 0.867 -11.236 1.00 0.00 H new ATOM 377 N ASN A 429 -3.566 -1.739 -8.789 1.00 0.00 N ATOM 378 CA ASN A 429 -5.012 -1.570 -8.875 1.00 0.00 C ATOM 379 C ASN A 429 -5.677 -1.893 -7.540 1.00 0.00 C ATOM 380 O ASN A 429 -6.408 -1.073 -6.984 1.00 0.00 O ATOM 381 CB ASN A 429 -5.587 -2.465 -9.974 1.00 0.00 C ATOM 382 CG ASN A 429 -4.899 -2.256 -11.309 1.00 0.00 C ATOM 383 OD1 ASN A 429 -4.692 -3.202 -12.068 1.00 0.00 O ATOM 384 ND2 ASN A 429 -4.539 -1.011 -11.601 1.00 0.00 N ATOM 0 H ASN A 429 -3.163 -2.307 -9.534 1.00 0.00 H new ATOM 0 HA ASN A 429 -5.217 -0.528 -9.121 1.00 0.00 H new ATOM 0 HB2 ASN A 429 -5.488 -3.509 -9.677 1.00 0.00 H new ATOM 0 HB3 ASN A 429 -6.653 -2.264 -10.082 1.00 0.00 H new ATOM 0 HD21 ASN A 429 -4.071 -0.809 -12.485 1.00 0.00 H new ATOM 0 HD22 ASN A 429 -4.731 -0.257 -10.942 1.00 0.00 H new ATOM 391 N GLY A 430 -5.418 -3.093 -7.031 1.00 0.00 N ATOM 392 CA GLY A 430 -5.999 -3.504 -5.766 1.00 0.00 C ATOM 393 C GLY A 430 -5.857 -2.444 -4.692 1.00 0.00 C ATOM 394 O GLY A 430 -6.773 -2.227 -3.898 1.00 0.00 O ATOM 0 H GLY A 430 -4.816 -3.788 -7.472 1.00 0.00 H new ATOM 0 HA2 GLY A 430 -7.055 -3.731 -5.911 1.00 0.00 H new ATOM 0 HA3 GLY A 430 -5.519 -4.423 -5.431 1.00 0.00 H new ATOM 398 N HIS A 431 -4.704 -1.782 -4.664 1.00 0.00 N ATOM 399 CA HIS A 431 -4.445 -0.739 -3.678 1.00 0.00 C ATOM 400 C HIS A 431 -5.358 0.462 -3.905 1.00 0.00 C ATOM 401 O HIS A 431 -5.879 1.046 -2.954 1.00 0.00 O ATOM 402 CB HIS A 431 -2.981 -0.301 -3.741 1.00 0.00 C ATOM 403 CG HIS A 431 -2.757 1.108 -3.286 1.00 0.00 C ATOM 404 ND1 HIS A 431 -2.655 1.462 -1.957 1.00 0.00 N ATOM 405 CD2 HIS A 431 -2.615 2.255 -3.991 1.00 0.00 C ATOM 406 CE1 HIS A 431 -2.461 2.766 -1.864 1.00 0.00 C ATOM 407 NE2 HIS A 431 -2.432 3.270 -3.085 1.00 0.00 N ATOM 0 H HIS A 431 -3.935 -1.950 -5.313 1.00 0.00 H new ATOM 0 HA HIS A 431 -4.652 -1.148 -2.689 1.00 0.00 H new ATOM 0 HB2 HIS A 431 -2.383 -0.972 -3.125 1.00 0.00 H new ATOM 0 HB3 HIS A 431 -2.623 -0.404 -4.765 1.00 0.00 H new ATOM 0 HD1 HIS A 431 -2.719 0.818 -1.169 1.00 0.00 H new ATOM 0 HD2 HIS A 431 -2.641 2.353 -5.066 1.00 0.00 H new ATOM 0 HE1 HIS A 431 -2.346 3.324 -0.947 1.00 0.00 H new ATOM 415 N ILE A 432 -5.545 0.827 -5.169 1.00 0.00 N ATOM 416 CA ILE A 432 -6.395 1.958 -5.519 1.00 0.00 C ATOM 417 C ILE A 432 -7.871 1.608 -5.357 1.00 0.00 C ATOM 418 O ILE A 432 -8.729 2.489 -5.322 1.00 0.00 O ATOM 419 CB ILE A 432 -6.145 2.423 -6.966 1.00 0.00 C ATOM 420 CG1 ILE A 432 -4.644 2.490 -7.251 1.00 0.00 C ATOM 421 CG2 ILE A 432 -6.797 3.776 -7.207 1.00 0.00 C ATOM 422 CD1 ILE A 432 -4.316 2.858 -8.681 1.00 0.00 C ATOM 0 H ILE A 432 -5.119 0.356 -5.967 1.00 0.00 H new ATOM 0 HA ILE A 432 -6.139 2.768 -4.836 1.00 0.00 H new ATOM 0 HB ILE A 432 -6.593 1.699 -7.647 1.00 0.00 H new ATOM 0 HG12 ILE A 432 -4.188 3.220 -6.583 1.00 0.00 H new ATOM 0 HG13 ILE A 432 -4.195 1.524 -7.021 1.00 0.00 H new ATOM 0 HG21 ILE A 432 -6.612 4.091 -8.234 1.00 0.00 H new ATOM 0 HG22 ILE A 432 -7.871 3.697 -7.040 1.00 0.00 H new ATOM 0 HG23 ILE A 432 -6.376 4.510 -6.520 1.00 0.00 H new ATOM 0 HD11 ILE A 432 -3.234 2.887 -8.810 1.00 0.00 H new ATOM 0 HD12 ILE A 432 -4.742 2.115 -9.355 1.00 0.00 H new ATOM 0 HD13 ILE A 432 -4.735 3.838 -8.910 1.00 0.00 H new ATOM 434 N LYS A 433 -8.159 0.314 -5.257 1.00 0.00 N ATOM 435 CA LYS A 433 -9.530 -0.154 -5.096 1.00 0.00 C ATOM 436 C LYS A 433 -9.745 -0.736 -3.702 1.00 0.00 C ATOM 437 O LYS A 433 -10.837 -1.200 -3.376 1.00 0.00 O ATOM 438 CB LYS A 433 -9.859 -1.207 -6.156 1.00 0.00 C ATOM 439 CG LYS A 433 -11.152 -1.958 -5.888 1.00 0.00 C ATOM 440 CD LYS A 433 -11.581 -2.779 -7.092 1.00 0.00 C ATOM 441 CE LYS A 433 -12.454 -1.968 -8.037 1.00 0.00 C ATOM 442 NZ LYS A 433 -11.668 -0.937 -8.771 1.00 0.00 N ATOM 0 H LYS A 433 -7.461 -0.429 -5.285 1.00 0.00 H new ATOM 0 HA LYS A 433 -10.196 0.699 -5.222 1.00 0.00 H new ATOM 0 HB2 LYS A 433 -9.926 -0.721 -7.130 1.00 0.00 H new ATOM 0 HB3 LYS A 433 -9.038 -1.922 -6.212 1.00 0.00 H new ATOM 0 HG2 LYS A 433 -11.021 -2.614 -5.027 1.00 0.00 H new ATOM 0 HG3 LYS A 433 -11.939 -1.249 -5.631 1.00 0.00 H new ATOM 0 HD2 LYS A 433 -10.699 -3.134 -7.625 1.00 0.00 H new ATOM 0 HD3 LYS A 433 -12.127 -3.661 -6.757 1.00 0.00 H new ATOM 0 HE2 LYS A 433 -12.933 -2.636 -8.752 1.00 0.00 H new ATOM 0 HE3 LYS A 433 -13.249 -1.483 -7.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 433 -12.148 -0.706 -9.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 433 -11.590 -0.080 -8.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 433 -10.717 -1.305 -8.974 1.00 0.00 H new ATOM 456 N GLN A 434 -8.697 -0.707 -2.885 1.00 0.00 N ATOM 457 CA GLN A 434 -8.773 -1.231 -1.527 1.00 0.00 C ATOM 458 C GLN A 434 -8.492 -0.136 -0.504 1.00 0.00 C ATOM 459 O GLN A 434 -8.942 -0.209 0.639 1.00 0.00 O ATOM 460 CB GLN A 434 -7.782 -2.382 -1.345 1.00 0.00 C ATOM 461 CG GLN A 434 -7.777 -2.965 0.059 1.00 0.00 C ATOM 462 CD GLN A 434 -9.147 -3.441 0.498 1.00 0.00 C ATOM 463 OE1 GLN A 434 -9.893 -4.030 -0.285 1.00 0.00 O ATOM 464 NE2 GLN A 434 -9.487 -3.189 1.756 1.00 0.00 N ATOM 0 H GLN A 434 -7.786 -0.326 -3.140 1.00 0.00 H new ATOM 0 HA GLN A 434 -9.785 -1.603 -1.365 1.00 0.00 H new ATOM 0 HB2 GLN A 434 -8.021 -3.172 -2.057 1.00 0.00 H new ATOM 0 HB3 GLN A 434 -6.779 -2.029 -1.586 1.00 0.00 H new ATOM 0 HG2 GLN A 434 -7.077 -3.799 0.099 1.00 0.00 H new ATOM 0 HG3 GLN A 434 -7.416 -2.212 0.760 1.00 0.00 H new ATOM 0 HE21 GLN A 434 -8.838 -2.698 2.371 1.00 0.00 H new ATOM 0 HE22 GLN A 434 -10.397 -3.486 2.108 1.00 0.00 H new ATOM 473 N VAL A 435 -7.743 0.880 -0.923 1.00 0.00 N ATOM 474 CA VAL A 435 -7.402 1.991 -0.043 1.00 0.00 C ATOM 475 C VAL A 435 -7.989 3.300 -0.559 1.00 0.00 C ATOM 476 O VAL A 435 -8.513 4.105 0.212 1.00 0.00 O ATOM 477 CB VAL A 435 -5.877 2.146 0.100 1.00 0.00 C ATOM 478 CG1 VAL A 435 -5.542 3.213 1.131 1.00 0.00 C ATOM 479 CG2 VAL A 435 -5.239 0.816 0.471 1.00 0.00 C ATOM 0 H VAL A 435 -7.361 0.956 -1.866 1.00 0.00 H new ATOM 0 HA VAL A 435 -7.829 1.764 0.934 1.00 0.00 H new ATOM 0 HB VAL A 435 -5.470 2.463 -0.860 1.00 0.00 H new ATOM 0 HG11 VAL A 435 -4.460 3.308 1.218 1.00 0.00 H new ATOM 0 HG12 VAL A 435 -5.966 4.167 0.818 1.00 0.00 H new ATOM 0 HG13 VAL A 435 -5.960 2.930 2.097 1.00 0.00 H new ATOM 0 HG21 VAL A 435 -4.161 0.944 0.568 1.00 0.00 H new ATOM 0 HG22 VAL A 435 -5.650 0.467 1.419 1.00 0.00 H new ATOM 0 HG23 VAL A 435 -5.449 0.082 -0.307 1.00 0.00 H new ATOM 489 N HIS A 436 -7.898 3.508 -1.869 1.00 0.00 N ATOM 490 CA HIS A 436 -8.421 4.720 -2.489 1.00 0.00 C ATOM 491 C HIS A 436 -9.883 4.538 -2.888 1.00 0.00 C ATOM 492 O HIS A 436 -10.601 5.512 -3.116 1.00 0.00 O ATOM 493 CB HIS A 436 -7.588 5.091 -3.716 1.00 0.00 C ATOM 494 CG HIS A 436 -6.219 5.599 -3.379 1.00 0.00 C ATOM 495 ND1 HIS A 436 -6.002 6.705 -2.585 1.00 0.00 N ATOM 496 CD2 HIS A 436 -4.994 5.144 -3.731 1.00 0.00 C ATOM 497 CE1 HIS A 436 -4.702 6.910 -2.466 1.00 0.00 C ATOM 498 NE2 HIS A 436 -4.068 5.975 -3.151 1.00 0.00 N ATOM 0 H HIS A 436 -7.467 2.853 -2.521 1.00 0.00 H new ATOM 0 HA HIS A 436 -8.359 5.528 -1.760 1.00 0.00 H new ATOM 0 HB2 HIS A 436 -7.494 4.216 -4.359 1.00 0.00 H new ATOM 0 HB3 HIS A 436 -8.118 5.852 -4.289 1.00 0.00 H new ATOM 0 HD2 HIS A 436 -4.784 4.286 -4.353 1.00 0.00 H new ATOM 0 HE1 HIS A 436 -4.237 7.707 -1.904 1.00 0.00 H new ATOM 0 HE2 HIS A 436 -3.055 5.885 -3.235 1.00 0.00 H new