USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=8 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 -144:sc= -1.82 USER MOD Set 1.2: A 418 CYS SG : rot -98:sc= 0.416 USER MOD Set 1.3: A 431 HIS : no HE2:sc= -0.855 K(o=-5.3,f=-7.4) USER MOD Set 1.4: A 436 HIS : no HE2:sc= -3.05! C(o=-5.3!,f=-11!) USER MOD Single : A 413 TYR OH : rot 180:sc= 0 USER MOD Single : A 416 GLN : amide:sc= 0.57 K(o=0.57,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= -2.12! C(o=-2.1!,f=-2.9!) USER MOD Single : A 429 ASN : amide:sc= -3.41 K(o=-3.4,f=-6.5!) USER MOD Single : A 433 LYS NZ :NH3+ 138:sc= -0.178 (180deg=-0.996) USER MOD Single : A 434 GLN : amide:sc= -0.144 K(o=-0.14,f=-1.8) USER MOD ----------------------------------------------------------------- ATOM 122 N PRO A 412 8.069 1.239 -11.398 1.00 0.00 N ATOM 123 CA PRO A 412 7.538 2.239 -12.330 1.00 0.00 C ATOM 124 C PRO A 412 6.076 2.571 -12.053 1.00 0.00 C ATOM 125 O PRO A 412 5.698 3.740 -11.975 1.00 0.00 O ATOM 126 CB PRO A 412 7.684 1.563 -13.696 1.00 0.00 C ATOM 127 CG PRO A 412 7.670 0.103 -13.400 1.00 0.00 C ATOM 128 CD PRO A 412 8.326 -0.053 -12.056 1.00 0.00 C ATOM 0 HA PRO A 412 8.065 3.190 -12.251 1.00 0.00 H new ATOM 0 HB2 PRO A 412 6.868 1.839 -14.364 1.00 0.00 H new ATOM 0 HB3 PRO A 412 8.611 1.859 -14.187 1.00 0.00 H new ATOM 0 HG2 PRO A 412 6.650 -0.282 -13.384 1.00 0.00 H new ATOM 0 HG3 PRO A 412 8.210 -0.456 -14.165 1.00 0.00 H new ATOM 0 HD2 PRO A 412 7.897 -0.882 -11.494 1.00 0.00 H new ATOM 0 HD3 PRO A 412 9.394 -0.250 -12.151 1.00 0.00 H new ATOM 136 N TYR A 413 5.257 1.535 -11.905 1.00 0.00 N ATOM 137 CA TYR A 413 3.835 1.717 -11.638 1.00 0.00 C ATOM 138 C TYR A 413 3.618 2.479 -10.334 1.00 0.00 C ATOM 139 O TYR A 413 3.523 1.882 -9.262 1.00 0.00 O ATOM 140 CB TYR A 413 3.130 0.361 -11.572 1.00 0.00 C ATOM 141 CG TYR A 413 3.096 -0.369 -12.896 1.00 0.00 C ATOM 142 CD1 TYR A 413 3.806 0.106 -13.992 1.00 0.00 C ATOM 143 CD2 TYR A 413 2.355 -1.534 -13.050 1.00 0.00 C ATOM 144 CE1 TYR A 413 3.777 -0.557 -15.203 1.00 0.00 C ATOM 145 CE2 TYR A 413 2.322 -2.205 -14.257 1.00 0.00 C ATOM 146 CZ TYR A 413 3.034 -1.712 -15.331 1.00 0.00 C ATOM 147 OH TYR A 413 3.004 -2.377 -16.535 1.00 0.00 O ATOM 0 H TYR A 413 5.554 0.561 -11.965 1.00 0.00 H new ATOM 0 HA TYR A 413 3.410 2.301 -12.454 1.00 0.00 H new ATOM 0 HB2 TYR A 413 3.632 -0.265 -10.834 1.00 0.00 H new ATOM 0 HB3 TYR A 413 2.108 0.509 -11.222 1.00 0.00 H new ATOM 0 HD1 TYR A 413 4.390 1.009 -13.895 1.00 0.00 H new ATOM 0 HD2 TYR A 413 1.795 -1.922 -12.212 1.00 0.00 H new ATOM 0 HE1 TYR A 413 4.333 -0.173 -16.045 1.00 0.00 H new ATOM 0 HE2 TYR A 413 1.742 -3.110 -14.359 1.00 0.00 H new ATOM 0 HH TYR A 413 2.436 -3.171 -16.456 1.00 0.00 H new ATOM 157 N ILE A 414 3.542 3.802 -10.436 1.00 0.00 N ATOM 158 CA ILE A 414 3.335 4.647 -9.267 1.00 0.00 C ATOM 159 C ILE A 414 1.885 5.108 -9.172 1.00 0.00 C ATOM 160 O ILE A 414 1.333 5.659 -10.125 1.00 0.00 O ATOM 161 CB ILE A 414 4.254 5.882 -9.294 1.00 0.00 C ATOM 162 CG1 ILE A 414 5.723 5.453 -9.274 1.00 0.00 C ATOM 163 CG2 ILE A 414 3.948 6.797 -8.118 1.00 0.00 C ATOM 164 CD1 ILE A 414 6.027 4.390 -8.241 1.00 0.00 C ATOM 0 H ILE A 414 3.621 4.311 -11.316 1.00 0.00 H new ATOM 0 HA ILE A 414 3.580 4.042 -8.394 1.00 0.00 H new ATOM 0 HB ILE A 414 4.068 6.434 -10.216 1.00 0.00 H new ATOM 0 HG12 ILE A 414 5.998 5.079 -10.260 1.00 0.00 H new ATOM 0 HG13 ILE A 414 6.346 6.326 -9.079 1.00 0.00 H new ATOM 0 HG21 ILE A 414 4.606 7.665 -8.152 1.00 0.00 H new ATOM 0 HG22 ILE A 414 2.910 7.126 -8.173 1.00 0.00 H new ATOM 0 HG23 ILE A 414 4.108 6.256 -7.185 1.00 0.00 H new ATOM 0 HD11 ILE A 414 7.086 4.134 -8.283 1.00 0.00 H new ATOM 0 HD12 ILE A 414 5.784 4.768 -7.248 1.00 0.00 H new ATOM 0 HD13 ILE A 414 5.431 3.501 -8.447 1.00 0.00 H new ATOM 176 N CYS A 415 1.272 4.882 -8.014 1.00 0.00 N ATOM 177 CA CYS A 415 -0.114 5.275 -7.793 1.00 0.00 C ATOM 178 C CYS A 415 -0.320 6.751 -8.122 1.00 0.00 C ATOM 179 O CYS A 415 0.402 7.614 -7.626 1.00 0.00 O ATOM 180 CB CYS A 415 -0.517 5.004 -6.342 1.00 0.00 C ATOM 181 SG CYS A 415 -2.317 5.006 -6.057 1.00 0.00 S ATOM 0 H CYS A 415 1.714 4.429 -7.214 1.00 0.00 H new ATOM 0 HA CYS A 415 -0.744 4.682 -8.456 1.00 0.00 H new ATOM 0 HB2 CYS A 415 -0.113 4.038 -6.038 1.00 0.00 H new ATOM 0 HB3 CYS A 415 -0.058 5.757 -5.702 1.00 0.00 H new ATOM 0 HG CYS A 415 -2.571 5.521 -4.891 1.00 0.00 H new ATOM 186 N GLN A 416 -1.311 7.031 -8.963 1.00 0.00 N ATOM 187 CA GLN A 416 -1.612 8.401 -9.359 1.00 0.00 C ATOM 188 C GLN A 416 -2.592 9.047 -8.385 1.00 0.00 C ATOM 189 O GLN A 416 -3.222 10.056 -8.701 1.00 0.00 O ATOM 190 CB GLN A 416 -2.188 8.431 -10.776 1.00 0.00 C ATOM 191 CG GLN A 416 -1.295 7.765 -11.810 1.00 0.00 C ATOM 192 CD GLN A 416 -0.087 8.608 -12.167 1.00 0.00 C ATOM 193 OE1 GLN A 416 -0.216 9.674 -12.771 1.00 0.00 O ATOM 194 NE2 GLN A 416 1.097 8.135 -11.794 1.00 0.00 N ATOM 0 H GLN A 416 -1.918 6.327 -9.383 1.00 0.00 H new ATOM 0 HA GLN A 416 -0.682 8.970 -9.341 1.00 0.00 H new ATOM 0 HB2 GLN A 416 -3.159 7.937 -10.775 1.00 0.00 H new ATOM 0 HB3 GLN A 416 -2.358 9.467 -11.068 1.00 0.00 H new ATOM 0 HG2 GLN A 416 -0.960 6.800 -11.428 1.00 0.00 H new ATOM 0 HG3 GLN A 416 -1.875 7.567 -12.712 1.00 0.00 H new ATOM 0 HE21 GLN A 416 1.157 7.247 -11.295 1.00 0.00 H new ATOM 0 HE22 GLN A 416 1.946 8.660 -12.006 1.00 0.00 H new ATOM 203 N SER A 417 -2.715 8.458 -7.200 1.00 0.00 N ATOM 204 CA SER A 417 -3.622 8.974 -6.181 1.00 0.00 C ATOM 205 C SER A 417 -2.844 9.500 -4.978 1.00 0.00 C ATOM 206 O SER A 417 -3.158 10.561 -4.437 1.00 0.00 O ATOM 207 CB SER A 417 -4.596 7.881 -5.735 1.00 0.00 C ATOM 208 OG SER A 417 -5.747 7.856 -6.561 1.00 0.00 O ATOM 0 H SER A 417 -2.198 7.624 -6.922 1.00 0.00 H new ATOM 0 HA SER A 417 -4.187 9.799 -6.616 1.00 0.00 H new ATOM 0 HB2 SER A 417 -4.099 6.911 -5.768 1.00 0.00 H new ATOM 0 HB3 SER A 417 -4.891 8.053 -4.700 1.00 0.00 H new ATOM 0 HG SER A 417 -6.353 7.148 -6.257 1.00 0.00 H new ATOM 214 N CYS A 418 -1.828 8.751 -4.565 1.00 0.00 N ATOM 215 CA CYS A 418 -1.004 9.139 -3.426 1.00 0.00 C ATOM 216 C CYS A 418 0.462 9.260 -3.832 1.00 0.00 C ATOM 217 O CYS A 418 1.117 10.261 -3.541 1.00 0.00 O ATOM 218 CB CYS A 418 -1.150 8.121 -2.294 1.00 0.00 C ATOM 219 SG CYS A 418 -0.835 6.399 -2.798 1.00 0.00 S ATOM 0 H CYS A 418 -1.555 7.871 -5.002 1.00 0.00 H new ATOM 0 HA CYS A 418 -1.347 10.112 -3.075 1.00 0.00 H new ATOM 0 HB2 CYS A 418 -0.462 8.385 -1.491 1.00 0.00 H new ATOM 0 HB3 CYS A 418 -2.158 8.190 -1.885 1.00 0.00 H new ATOM 0 HG CYS A 418 -1.966 5.799 -3.023 1.00 0.00 H new ATOM 224 N GLY A 419 0.971 8.233 -4.505 1.00 0.00 N ATOM 225 CA GLY A 419 2.355 8.244 -4.940 1.00 0.00 C ATOM 226 C GLY A 419 3.035 6.903 -4.745 1.00 0.00 C ATOM 227 O GLY A 419 4.208 6.738 -5.080 1.00 0.00 O ATOM 0 H GLY A 419 0.449 7.393 -4.757 1.00 0.00 H new ATOM 0 HA2 GLY A 419 2.399 8.521 -5.993 1.00 0.00 H new ATOM 0 HA3 GLY A 419 2.900 9.008 -4.387 1.00 0.00 H new ATOM 231 N LYS A 420 2.297 5.942 -4.199 1.00 0.00 N ATOM 232 CA LYS A 420 2.834 4.608 -3.958 1.00 0.00 C ATOM 233 C LYS A 420 3.453 4.033 -5.229 1.00 0.00 C ATOM 234 O LYS A 420 3.453 4.677 -6.277 1.00 0.00 O ATOM 235 CB LYS A 420 1.732 3.676 -3.449 1.00 0.00 C ATOM 236 CG LYS A 420 1.593 3.669 -1.936 1.00 0.00 C ATOM 237 CD LYS A 420 1.021 2.354 -1.435 1.00 0.00 C ATOM 238 CE LYS A 420 0.760 2.395 0.063 1.00 0.00 C ATOM 239 NZ LYS A 420 0.465 1.042 0.612 1.00 0.00 N ATOM 0 H LYS A 420 1.325 6.062 -3.915 1.00 0.00 H new ATOM 0 HA LYS A 420 3.612 4.689 -3.199 1.00 0.00 H new ATOM 0 HB2 LYS A 420 0.782 3.975 -3.892 1.00 0.00 H new ATOM 0 HB3 LYS A 420 1.938 2.662 -3.791 1.00 0.00 H new ATOM 0 HG2 LYS A 420 2.568 3.840 -1.479 1.00 0.00 H new ATOM 0 HG3 LYS A 420 0.947 4.490 -1.625 1.00 0.00 H new ATOM 0 HD2 LYS A 420 0.092 2.136 -1.962 1.00 0.00 H new ATOM 0 HD3 LYS A 420 1.714 1.544 -1.663 1.00 0.00 H new ATOM 0 HE2 LYS A 420 1.629 2.812 0.572 1.00 0.00 H new ATOM 0 HE3 LYS A 420 -0.079 3.061 0.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 420 0.293 1.113 1.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 420 -0.379 0.654 0.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 420 1.275 0.413 0.440 1.00 0.00 H new ATOM 253 N GLY A 421 3.979 2.816 -5.127 1.00 0.00 N ATOM 254 CA GLY A 421 4.593 2.175 -6.275 1.00 0.00 C ATOM 255 C GLY A 421 4.450 0.666 -6.242 1.00 0.00 C ATOM 256 O GLY A 421 4.488 0.055 -5.174 1.00 0.00 O ATOM 0 H GLY A 421 3.991 2.263 -4.270 1.00 0.00 H new ATOM 0 HA2 GLY A 421 4.139 2.560 -7.188 1.00 0.00 H new ATOM 0 HA3 GLY A 421 5.651 2.436 -6.310 1.00 0.00 H new ATOM 260 N PHE A 422 4.285 0.063 -7.415 1.00 0.00 N ATOM 261 CA PHE A 422 4.133 -1.384 -7.515 1.00 0.00 C ATOM 262 C PHE A 422 4.896 -1.928 -8.720 1.00 0.00 C ATOM 263 O PHE A 422 5.297 -1.174 -9.606 1.00 0.00 O ATOM 264 CB PHE A 422 2.653 -1.757 -7.623 1.00 0.00 C ATOM 265 CG PHE A 422 1.840 -1.331 -6.434 1.00 0.00 C ATOM 266 CD1 PHE A 422 1.587 0.010 -6.195 1.00 0.00 C ATOM 267 CD2 PHE A 422 1.327 -2.272 -5.556 1.00 0.00 C ATOM 268 CE1 PHE A 422 0.840 0.404 -5.102 1.00 0.00 C ATOM 269 CE2 PHE A 422 0.579 -1.884 -4.461 1.00 0.00 C ATOM 270 CZ PHE A 422 0.334 -0.544 -4.234 1.00 0.00 C ATOM 0 H PHE A 422 4.253 0.554 -8.309 1.00 0.00 H new ATOM 0 HA PHE A 422 4.548 -1.831 -6.612 1.00 0.00 H new ATOM 0 HB2 PHE A 422 2.236 -1.301 -8.521 1.00 0.00 H new ATOM 0 HB3 PHE A 422 2.566 -2.837 -7.745 1.00 0.00 H new ATOM 0 HD1 PHE A 422 1.978 0.756 -6.871 1.00 0.00 H new ATOM 0 HD2 PHE A 422 1.514 -3.321 -5.730 1.00 0.00 H new ATOM 0 HE1 PHE A 422 0.652 1.453 -4.926 1.00 0.00 H new ATOM 0 HE2 PHE A 422 0.186 -2.628 -3.783 1.00 0.00 H new ATOM 0 HZ PHE A 422 -0.252 -0.238 -3.380 1.00 0.00 H new ATOM 280 N SER A 423 5.091 -3.242 -8.745 1.00 0.00 N ATOM 281 CA SER A 423 5.809 -3.888 -9.837 1.00 0.00 C ATOM 282 C SER A 423 4.838 -4.403 -10.896 1.00 0.00 C ATOM 283 O SER A 423 5.147 -4.408 -12.087 1.00 0.00 O ATOM 284 CB SER A 423 6.660 -5.043 -9.305 1.00 0.00 C ATOM 285 OG SER A 423 7.431 -4.635 -8.188 1.00 0.00 O ATOM 0 H SER A 423 4.762 -3.881 -8.021 1.00 0.00 H new ATOM 0 HA SER A 423 6.463 -3.147 -10.297 1.00 0.00 H new ATOM 0 HB2 SER A 423 6.014 -5.874 -9.021 1.00 0.00 H new ATOM 0 HB3 SER A 423 7.320 -5.406 -10.093 1.00 0.00 H new ATOM 0 HG SER A 423 7.965 -5.391 -7.865 1.00 0.00 H new ATOM 291 N ARG A 424 3.662 -4.835 -10.451 1.00 0.00 N ATOM 292 CA ARG A 424 2.646 -5.354 -11.358 1.00 0.00 C ATOM 293 C ARG A 424 1.472 -4.385 -11.470 1.00 0.00 C ATOM 294 O ARG A 424 1.209 -3.583 -10.573 1.00 0.00 O ATOM 295 CB ARG A 424 2.150 -6.719 -10.877 1.00 0.00 C ATOM 296 CG ARG A 424 3.185 -7.824 -11.012 1.00 0.00 C ATOM 297 CD ARG A 424 2.529 -9.194 -11.093 1.00 0.00 C ATOM 298 NE ARG A 424 1.735 -9.350 -12.309 1.00 0.00 N ATOM 299 CZ ARG A 424 1.449 -10.527 -12.853 1.00 0.00 C ATOM 300 NH1 ARG A 424 1.888 -11.645 -12.293 1.00 0.00 N ATOM 301 NH2 ARG A 424 0.721 -10.587 -13.961 1.00 0.00 N ATOM 0 H ARG A 424 3.390 -4.836 -9.468 1.00 0.00 H new ATOM 0 HA ARG A 424 3.098 -5.467 -12.343 1.00 0.00 H new ATOM 0 HB2 ARG A 424 1.849 -6.640 -9.832 1.00 0.00 H new ATOM 0 HB3 ARG A 424 1.261 -6.994 -11.444 1.00 0.00 H new ATOM 0 HG2 ARG A 424 3.786 -7.654 -11.905 1.00 0.00 H new ATOM 0 HG3 ARG A 424 3.864 -7.794 -10.160 1.00 0.00 H new ATOM 0 HD2 ARG A 424 3.297 -9.966 -11.060 1.00 0.00 H new ATOM 0 HD3 ARG A 424 1.891 -9.342 -10.222 1.00 0.00 H new ATOM 0 HE ARG A 424 1.381 -8.509 -12.765 1.00 0.00 H new ATOM 0 HH11 ARG A 424 2.448 -11.603 -11.441 1.00 0.00 H new ATOM 0 HH12 ARG A 424 1.666 -12.547 -12.714 1.00 0.00 H new ATOM 0 HH21 ARG A 424 0.381 -9.729 -14.395 1.00 0.00 H new ATOM 0 HH22 ARG A 424 0.501 -11.491 -14.379 1.00 0.00 H new ATOM 315 N PRO A 425 0.748 -4.459 -12.597 1.00 0.00 N ATOM 316 CA PRO A 425 -0.409 -3.596 -12.853 1.00 0.00 C ATOM 317 C PRO A 425 -1.594 -3.934 -11.954 1.00 0.00 C ATOM 318 O PRO A 425 -2.239 -3.044 -11.401 1.00 0.00 O ATOM 319 CB PRO A 425 -0.749 -3.885 -14.317 1.00 0.00 C ATOM 320 CG PRO A 425 -0.224 -5.256 -14.565 1.00 0.00 C ATOM 321 CD PRO A 425 1.004 -5.391 -13.708 1.00 0.00 C ATOM 0 HA PRO A 425 -0.189 -2.548 -12.651 1.00 0.00 H new ATOM 0 HB2 PRO A 425 -1.824 -3.835 -14.491 1.00 0.00 H new ATOM 0 HB3 PRO A 425 -0.285 -3.157 -14.982 1.00 0.00 H new ATOM 0 HG2 PRO A 425 -0.966 -6.011 -14.305 1.00 0.00 H new ATOM 0 HG3 PRO A 425 0.018 -5.396 -15.618 1.00 0.00 H new ATOM 0 HD2 PRO A 425 1.136 -6.413 -13.353 1.00 0.00 H new ATOM 0 HD3 PRO A 425 1.908 -5.125 -14.256 1.00 0.00 H new ATOM 329 N ASP A 426 -1.874 -5.225 -11.813 1.00 0.00 N ATOM 330 CA ASP A 426 -2.981 -5.680 -10.980 1.00 0.00 C ATOM 331 C ASP A 426 -2.728 -5.349 -9.512 1.00 0.00 C ATOM 332 O ASP A 426 -3.639 -4.942 -8.791 1.00 0.00 O ATOM 333 CB ASP A 426 -3.187 -7.187 -11.147 1.00 0.00 C ATOM 334 CG ASP A 426 -3.009 -7.639 -12.583 1.00 0.00 C ATOM 335 OD1 ASP A 426 -3.946 -7.450 -13.385 1.00 0.00 O ATOM 336 OD2 ASP A 426 -1.932 -8.184 -12.904 1.00 0.00 O ATOM 0 H ASP A 426 -1.350 -5.975 -12.265 1.00 0.00 H new ATOM 0 HA ASP A 426 -3.883 -5.160 -11.301 1.00 0.00 H new ATOM 0 HB2 ASP A 426 -2.480 -7.720 -10.511 1.00 0.00 H new ATOM 0 HB3 ASP A 426 -4.187 -7.454 -10.806 1.00 0.00 H new ATOM 341 N HIS A 427 -1.485 -5.528 -9.076 1.00 0.00 N ATOM 342 CA HIS A 427 -1.113 -5.248 -7.694 1.00 0.00 C ATOM 343 C HIS A 427 -1.473 -3.816 -7.313 1.00 0.00 C ATOM 344 O HIS A 427 -2.122 -3.577 -6.293 1.00 0.00 O ATOM 345 CB HIS A 427 0.385 -5.482 -7.490 1.00 0.00 C ATOM 346 CG HIS A 427 0.768 -6.929 -7.466 1.00 0.00 C ATOM 347 ND1 HIS A 427 2.060 -7.369 -7.663 1.00 0.00 N ATOM 348 CD2 HIS A 427 0.020 -8.040 -7.265 1.00 0.00 C ATOM 349 CE1 HIS A 427 2.090 -8.688 -7.586 1.00 0.00 C ATOM 350 NE2 HIS A 427 0.865 -9.119 -7.345 1.00 0.00 N ATOM 0 H HIS A 427 -0.719 -5.865 -9.659 1.00 0.00 H new ATOM 0 HA HIS A 427 -1.671 -5.927 -7.049 1.00 0.00 H new ATOM 0 HB2 HIS A 427 0.934 -4.983 -8.288 1.00 0.00 H new ATOM 0 HB3 HIS A 427 0.692 -5.018 -6.553 1.00 0.00 H new ATOM 0 HD2 HIS A 427 -1.043 -8.071 -7.077 1.00 0.00 H new ATOM 0 HE1 HIS A 427 2.967 -9.308 -7.701 1.00 0.00 H new ATOM 0 HE2 HIS A 427 0.591 -10.095 -7.236 1.00 0.00 H new ATOM 358 N LEU A 428 -1.047 -2.865 -8.137 1.00 0.00 N ATOM 359 CA LEU A 428 -1.324 -1.455 -7.887 1.00 0.00 C ATOM 360 C LEU A 428 -2.826 -1.184 -7.898 1.00 0.00 C ATOM 361 O LEU A 428 -3.351 -0.507 -7.015 1.00 0.00 O ATOM 362 CB LEU A 428 -0.631 -0.584 -8.936 1.00 0.00 C ATOM 363 CG LEU A 428 -1.202 0.821 -9.127 1.00 0.00 C ATOM 364 CD1 LEU A 428 -1.106 1.616 -7.834 1.00 0.00 C ATOM 365 CD2 LEU A 428 -0.478 1.543 -10.254 1.00 0.00 C ATOM 0 H LEU A 428 -0.508 -3.045 -8.984 1.00 0.00 H new ATOM 0 HA LEU A 428 -0.935 -1.204 -6.900 1.00 0.00 H new ATOM 0 HB2 LEU A 428 0.421 -0.493 -8.666 1.00 0.00 H new ATOM 0 HB3 LEU A 428 -0.670 -1.103 -9.893 1.00 0.00 H new ATOM 0 HG LEU A 428 -2.254 0.731 -9.397 1.00 0.00 H new ATOM 0 HD11 LEU A 428 -1.517 2.614 -7.989 1.00 0.00 H new ATOM 0 HD12 LEU A 428 -1.670 1.108 -7.052 1.00 0.00 H new ATOM 0 HD13 LEU A 428 -0.061 1.697 -7.533 1.00 0.00 H new ATOM 0 HD21 LEU A 428 -0.898 2.541 -10.375 1.00 0.00 H new ATOM 0 HD22 LEU A 428 0.582 1.622 -10.014 1.00 0.00 H new ATOM 0 HD23 LEU A 428 -0.599 0.983 -11.181 1.00 0.00 H new ATOM 377 N ASN A 429 -3.511 -1.720 -8.902 1.00 0.00 N ATOM 378 CA ASN A 429 -4.953 -1.538 -9.027 1.00 0.00 C ATOM 379 C ASN A 429 -5.656 -1.848 -7.709 1.00 0.00 C ATOM 380 O ASN A 429 -6.410 -1.027 -7.188 1.00 0.00 O ATOM 381 CB ASN A 429 -5.507 -2.434 -10.137 1.00 0.00 C ATOM 382 CG ASN A 429 -4.823 -2.195 -11.469 1.00 0.00 C ATOM 383 OD1 ASN A 429 -4.538 -3.135 -12.211 1.00 0.00 O ATOM 384 ND2 ASN A 429 -4.556 -0.931 -11.778 1.00 0.00 N ATOM 0 H ASN A 429 -3.091 -2.284 -9.641 1.00 0.00 H new ATOM 0 HA ASN A 429 -5.142 -0.495 -9.283 1.00 0.00 H new ATOM 0 HB2 ASN A 429 -5.385 -3.479 -9.851 1.00 0.00 H new ATOM 0 HB3 ASN A 429 -6.577 -2.256 -10.244 1.00 0.00 H new ATOM 0 HD21 ASN A 429 -4.097 -0.708 -12.661 1.00 0.00 H new ATOM 0 HD22 ASN A 429 -4.810 -0.183 -11.132 1.00 0.00 H new ATOM 391 N GLY A 430 -5.403 -3.039 -7.175 1.00 0.00 N ATOM 392 CA GLY A 430 -6.019 -3.436 -5.922 1.00 0.00 C ATOM 393 C GLY A 430 -5.884 -2.375 -4.848 1.00 0.00 C ATOM 394 O GLY A 430 -6.817 -2.135 -4.081 1.00 0.00 O ATOM 0 H GLY A 430 -4.783 -3.736 -7.587 1.00 0.00 H new ATOM 0 HA2 GLY A 430 -7.075 -3.646 -6.090 1.00 0.00 H new ATOM 0 HA3 GLY A 430 -5.562 -4.362 -5.573 1.00 0.00 H new ATOM 398 N HIS A 431 -4.718 -1.739 -4.790 1.00 0.00 N ATOM 399 CA HIS A 431 -4.463 -0.698 -3.800 1.00 0.00 C ATOM 400 C HIS A 431 -5.364 0.510 -4.038 1.00 0.00 C ATOM 401 O HIS A 431 -5.859 1.123 -3.092 1.00 0.00 O ATOM 402 CB HIS A 431 -2.996 -0.272 -3.843 1.00 0.00 C ATOM 403 CG HIS A 431 -2.768 1.138 -3.390 1.00 0.00 C ATOM 404 ND1 HIS A 431 -2.633 1.489 -2.063 1.00 0.00 N ATOM 405 CD2 HIS A 431 -2.650 2.286 -4.096 1.00 0.00 C ATOM 406 CE1 HIS A 431 -2.444 2.793 -1.973 1.00 0.00 C ATOM 407 NE2 HIS A 431 -2.449 3.301 -3.192 1.00 0.00 N ATOM 0 H HIS A 431 -3.935 -1.926 -5.416 1.00 0.00 H new ATOM 0 HA HIS A 431 -4.685 -1.106 -2.814 1.00 0.00 H new ATOM 0 HB2 HIS A 431 -2.412 -0.945 -3.216 1.00 0.00 H new ATOM 0 HB3 HIS A 431 -2.624 -0.382 -4.862 1.00 0.00 H new ATOM 0 HD1 HIS A 431 -2.673 0.843 -1.275 1.00 0.00 H new ATOM 0 HD2 HIS A 431 -2.704 2.386 -5.170 1.00 0.00 H new ATOM 0 HE1 HIS A 431 -2.308 3.350 -1.058 1.00 0.00 H new ATOM 415 N ILE A 432 -5.571 0.847 -5.306 1.00 0.00 N ATOM 416 CA ILE A 432 -6.412 1.981 -5.668 1.00 0.00 C ATOM 417 C ILE A 432 -7.889 1.647 -5.495 1.00 0.00 C ATOM 418 O ILE A 432 -8.735 2.539 -5.424 1.00 0.00 O ATOM 419 CB ILE A 432 -6.164 2.425 -7.122 1.00 0.00 C ATOM 420 CG1 ILE A 432 -4.663 2.467 -7.416 1.00 0.00 C ATOM 421 CG2 ILE A 432 -6.797 3.785 -7.375 1.00 0.00 C ATOM 422 CD1 ILE A 432 -4.338 2.821 -8.851 1.00 0.00 C ATOM 0 H ILE A 432 -5.168 0.351 -6.101 1.00 0.00 H new ATOM 0 HA ILE A 432 -6.146 2.798 -4.997 1.00 0.00 H new ATOM 0 HB ILE A 432 -6.626 1.700 -7.792 1.00 0.00 H new ATOM 0 HG12 ILE A 432 -4.192 3.194 -6.755 1.00 0.00 H new ATOM 0 HG13 ILE A 432 -4.228 1.495 -7.182 1.00 0.00 H new ATOM 0 HG21 ILE A 432 -6.613 4.086 -8.407 1.00 0.00 H new ATOM 0 HG22 ILE A 432 -7.871 3.724 -7.200 1.00 0.00 H new ATOM 0 HG23 ILE A 432 -6.361 4.521 -6.700 1.00 0.00 H new ATOM 0 HD11 ILE A 432 -3.257 2.832 -8.987 1.00 0.00 H new ATOM 0 HD12 ILE A 432 -4.780 2.080 -9.518 1.00 0.00 H new ATOM 0 HD13 ILE A 432 -4.743 3.806 -9.084 1.00 0.00 H new ATOM 434 N LYS A 433 -8.194 0.356 -5.426 1.00 0.00 N ATOM 435 CA LYS A 433 -9.570 -0.099 -5.259 1.00 0.00 C ATOM 436 C LYS A 433 -9.797 -0.634 -3.849 1.00 0.00 C ATOM 437 O LYS A 433 -10.908 -1.032 -3.499 1.00 0.00 O ATOM 438 CB LYS A 433 -9.899 -1.183 -6.287 1.00 0.00 C ATOM 439 CG LYS A 433 -11.117 -2.015 -5.925 1.00 0.00 C ATOM 440 CD LYS A 433 -11.688 -2.727 -7.140 1.00 0.00 C ATOM 441 CE LYS A 433 -12.730 -1.874 -7.847 1.00 0.00 C ATOM 442 NZ LYS A 433 -12.109 -0.922 -8.809 1.00 0.00 N ATOM 0 H LYS A 433 -7.506 -0.395 -5.483 1.00 0.00 H new ATOM 0 HA LYS A 433 -10.231 0.754 -5.416 1.00 0.00 H new ATOM 0 HB2 LYS A 433 -10.065 -0.714 -7.257 1.00 0.00 H new ATOM 0 HB3 LYS A 433 -9.038 -1.843 -6.395 1.00 0.00 H new ATOM 0 HG2 LYS A 433 -10.845 -2.749 -5.167 1.00 0.00 H new ATOM 0 HG3 LYS A 433 -11.881 -1.372 -5.487 1.00 0.00 H new ATOM 0 HD2 LYS A 433 -10.882 -2.968 -7.833 1.00 0.00 H new ATOM 0 HD3 LYS A 433 -12.137 -3.671 -6.832 1.00 0.00 H new ATOM 0 HE2 LYS A 433 -13.430 -2.521 -8.377 1.00 0.00 H new ATOM 0 HE3 LYS A 433 -13.307 -1.318 -7.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 433 -12.670 -0.897 -9.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 433 -12.082 0.029 -8.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 433 -11.141 -1.232 -9.028 1.00 0.00 H new ATOM 456 N GLN A 434 -8.739 -0.640 -3.045 1.00 0.00 N ATOM 457 CA GLN A 434 -8.826 -1.126 -1.673 1.00 0.00 C ATOM 458 C GLN A 434 -8.540 -0.005 -0.679 1.00 0.00 C ATOM 459 O GLN A 434 -9.016 -0.032 0.456 1.00 0.00 O ATOM 460 CB GLN A 434 -7.845 -2.280 -1.455 1.00 0.00 C ATOM 461 CG GLN A 434 -7.824 -2.799 -0.027 1.00 0.00 C ATOM 462 CD GLN A 434 -9.149 -3.405 0.393 1.00 0.00 C ATOM 463 OE1 GLN A 434 -10.013 -3.676 -0.441 1.00 0.00 O ATOM 464 NE2 GLN A 434 -9.316 -3.620 1.693 1.00 0.00 N ATOM 0 H GLN A 434 -7.812 -0.314 -3.320 1.00 0.00 H new ATOM 0 HA GLN A 434 -9.841 -1.485 -1.505 1.00 0.00 H new ATOM 0 HB2 GLN A 434 -8.105 -3.098 -2.126 1.00 0.00 H new ATOM 0 HB3 GLN A 434 -6.843 -1.950 -1.728 1.00 0.00 H new ATOM 0 HG2 GLN A 434 -7.039 -3.548 0.072 1.00 0.00 H new ATOM 0 HG3 GLN A 434 -7.572 -1.982 0.649 1.00 0.00 H new ATOM 0 HE21 GLN A 434 -8.573 -3.380 2.349 1.00 0.00 H new ATOM 0 HE22 GLN A 434 -10.187 -4.025 2.035 1.00 0.00 H new ATOM 473 N VAL A 435 -7.759 0.979 -1.113 1.00 0.00 N ATOM 474 CA VAL A 435 -7.410 2.110 -0.261 1.00 0.00 C ATOM 475 C VAL A 435 -7.991 3.409 -0.807 1.00 0.00 C ATOM 476 O VAL A 435 -8.478 4.250 -0.051 1.00 0.00 O ATOM 477 CB VAL A 435 -5.883 2.260 -0.127 1.00 0.00 C ATOM 478 CG1 VAL A 435 -5.540 3.346 0.882 1.00 0.00 C ATOM 479 CG2 VAL A 435 -5.250 0.935 0.269 1.00 0.00 C ATOM 0 H VAL A 435 -7.356 1.016 -2.049 1.00 0.00 H new ATOM 0 HA VAL A 435 -7.836 1.910 0.722 1.00 0.00 H new ATOM 0 HB VAL A 435 -5.478 2.555 -1.095 1.00 0.00 H new ATOM 0 HG11 VAL A 435 -4.457 3.438 0.964 1.00 0.00 H new ATOM 0 HG12 VAL A 435 -5.961 4.296 0.552 1.00 0.00 H new ATOM 0 HG13 VAL A 435 -5.956 3.084 1.855 1.00 0.00 H new ATOM 0 HG21 VAL A 435 -4.171 1.060 0.359 1.00 0.00 H new ATOM 0 HG22 VAL A 435 -5.659 0.608 1.225 1.00 0.00 H new ATOM 0 HG23 VAL A 435 -5.466 0.186 -0.493 1.00 0.00 H new ATOM 489 N HIS A 436 -7.938 3.566 -2.126 1.00 0.00 N ATOM 490 CA HIS A 436 -8.461 4.764 -2.775 1.00 0.00 C ATOM 491 C HIS A 436 -9.908 4.556 -3.212 1.00 0.00 C ATOM 492 O HIS A 436 -10.445 5.331 -4.004 1.00 0.00 O ATOM 493 CB HIS A 436 -7.599 5.133 -3.982 1.00 0.00 C ATOM 494 CG HIS A 436 -6.239 5.642 -3.614 1.00 0.00 C ATOM 495 ND1 HIS A 436 -6.041 6.740 -2.804 1.00 0.00 N ATOM 496 CD2 HIS A 436 -5.006 5.197 -3.950 1.00 0.00 C ATOM 497 CE1 HIS A 436 -4.745 6.949 -2.658 1.00 0.00 C ATOM 498 NE2 HIS A 436 -4.094 6.025 -3.343 1.00 0.00 N ATOM 0 H HIS A 436 -7.539 2.880 -2.766 1.00 0.00 H new ATOM 0 HA HIS A 436 -8.431 5.581 -2.054 1.00 0.00 H new ATOM 0 HB2 HIS A 436 -7.489 4.257 -4.621 1.00 0.00 H new ATOM 0 HB3 HIS A 436 -8.116 5.893 -4.568 1.00 0.00 H new ATOM 0 HD1 HIS A 436 -6.780 7.303 -2.383 1.00 0.00 H new ATOM 0 HD2 HIS A 436 -4.781 4.348 -4.579 1.00 0.00 H new ATOM 0 HE1 HIS A 436 -4.294 7.740 -2.078 1.00 0.00 H new