USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=5 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 -10:sc= -2.61 USER MOD Set 1.2: A 418 CYS SG : rot -38:sc= 1.25 USER MOD Set 1.3: A 431 HIS : no HD1:sc= -0.226 K(o=-4.4,f=-7.9) USER MOD Set 1.4: A 436 HIS : no HD1:sc= -2.83! C(o=-4.4!,f=-10!) USER MOD Single : A 413 TYR OH : rot 180:sc= 0 USER MOD Single : A 416 GLN : amide:sc= 0 K(o=0,f=-0.85) 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= -1.9! C(o=-1.9!,f=-2.9!) USER MOD Single : A 429 ASN : amide:sc= -3.93! C(o=-3.9!,f=-7.1!) USER MOD Single : A 433 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 434 GLN : amide:sc= -0.113 X(o=-0.11,f=-0.27) USER MOD ----------------------------------------------------------------- ATOM 122 N PRO A 412 8.023 0.915 -11.040 1.00 0.00 N ATOM 123 CA PRO A 412 7.657 1.978 -11.981 1.00 0.00 C ATOM 124 C PRO A 412 6.202 2.411 -11.828 1.00 0.00 C ATOM 125 O PRO A 412 5.905 3.603 -11.749 1.00 0.00 O ATOM 126 CB PRO A 412 7.881 1.332 -13.350 1.00 0.00 C ATOM 127 CG PRO A 412 7.734 -0.131 -13.108 1.00 0.00 C ATOM 128 CD PRO A 412 8.247 -0.374 -11.715 1.00 0.00 C ATOM 0 HA PRO A 412 8.242 2.884 -11.821 1.00 0.00 H new ATOM 0 HB2 PRO A 412 7.153 1.688 -14.079 1.00 0.00 H new ATOM 0 HB3 PRO A 412 8.869 1.571 -13.743 1.00 0.00 H new ATOM 0 HG2 PRO A 412 6.692 -0.439 -13.200 1.00 0.00 H new ATOM 0 HG3 PRO A 412 8.302 -0.706 -13.839 1.00 0.00 H new ATOM 0 HD2 PRO A 412 7.708 -1.184 -11.224 1.00 0.00 H new ATOM 0 HD3 PRO A 412 9.302 -0.649 -11.717 1.00 0.00 H new ATOM 136 N TYR A 413 5.301 1.436 -11.787 1.00 0.00 N ATOM 137 CA TYR A 413 3.877 1.717 -11.646 1.00 0.00 C ATOM 138 C TYR A 413 3.601 2.500 -10.366 1.00 0.00 C ATOM 139 O TYR A 413 3.409 1.918 -9.298 1.00 0.00 O ATOM 140 CB TYR A 413 3.077 0.414 -11.643 1.00 0.00 C ATOM 141 CG TYR A 413 3.116 -0.324 -12.961 1.00 0.00 C ATOM 142 CD1 TYR A 413 3.933 0.109 -13.999 1.00 0.00 C ATOM 143 CD2 TYR A 413 2.338 -1.456 -13.170 1.00 0.00 C ATOM 144 CE1 TYR A 413 3.971 -0.562 -15.205 1.00 0.00 C ATOM 145 CE2 TYR A 413 2.371 -2.135 -14.373 1.00 0.00 C ATOM 146 CZ TYR A 413 3.189 -1.684 -15.388 1.00 0.00 C ATOM 147 OH TYR A 413 3.226 -2.356 -16.588 1.00 0.00 O ATOM 0 H TYR A 413 5.531 0.444 -11.849 1.00 0.00 H new ATOM 0 HA TYR A 413 3.566 2.324 -12.496 1.00 0.00 H new ATOM 0 HB2 TYR A 413 3.464 -0.238 -10.860 1.00 0.00 H new ATOM 0 HB3 TYR A 413 2.040 0.635 -11.391 1.00 0.00 H new ATOM 0 HD1 TYR A 413 4.549 0.985 -13.860 1.00 0.00 H new ATOM 0 HD2 TYR A 413 1.696 -1.812 -12.378 1.00 0.00 H new ATOM 0 HE1 TYR A 413 4.610 -0.210 -16.002 1.00 0.00 H new ATOM 0 HE2 TYR A 413 1.760 -3.014 -14.518 1.00 0.00 H new ATOM 0 HH TYR A 413 2.618 -3.124 -16.552 1.00 0.00 H new ATOM 157 N ILE A 414 3.582 3.824 -10.483 1.00 0.00 N ATOM 158 CA ILE A 414 3.327 4.688 -9.337 1.00 0.00 C ATOM 159 C ILE A 414 1.857 5.085 -9.264 1.00 0.00 C ATOM 160 O ILE A 414 1.258 5.477 -10.265 1.00 0.00 O ATOM 161 CB ILE A 414 4.190 5.962 -9.390 1.00 0.00 C ATOM 162 CG1 ILE A 414 5.674 5.605 -9.282 1.00 0.00 C ATOM 163 CG2 ILE A 414 3.788 6.920 -8.278 1.00 0.00 C ATOM 164 CD1 ILE A 414 5.978 4.609 -8.184 1.00 0.00 C ATOM 0 H ILE A 414 3.740 4.321 -11.359 1.00 0.00 H new ATOM 0 HA ILE A 414 3.591 4.117 -8.447 1.00 0.00 H new ATOM 0 HB ILE A 414 4.024 6.456 -10.347 1.00 0.00 H new ATOM 0 HG12 ILE A 414 6.012 5.197 -10.235 1.00 0.00 H new ATOM 0 HG13 ILE A 414 6.246 6.515 -9.104 1.00 0.00 H new ATOM 0 HG21 ILE A 414 4.407 7.816 -8.328 1.00 0.00 H new ATOM 0 HG22 ILE A 414 2.740 7.196 -8.396 1.00 0.00 H new ATOM 0 HG23 ILE A 414 3.929 6.436 -7.312 1.00 0.00 H new ATOM 0 HD11 ILE A 414 7.048 4.403 -8.166 1.00 0.00 H new ATOM 0 HD12 ILE A 414 5.672 5.022 -7.223 1.00 0.00 H new ATOM 0 HD13 ILE A 414 5.433 3.684 -8.371 1.00 0.00 H new ATOM 176 N CYS A 415 1.281 4.984 -8.070 1.00 0.00 N ATOM 177 CA CYS A 415 -0.119 5.334 -7.864 1.00 0.00 C ATOM 178 C CYS A 415 -0.369 6.800 -8.206 1.00 0.00 C ATOM 179 O CYS A 415 0.280 7.693 -7.664 1.00 0.00 O ATOM 180 CB CYS A 415 -0.527 5.060 -6.416 1.00 0.00 C ATOM 181 SG CYS A 415 -2.328 5.034 -6.143 1.00 0.00 S ATOM 0 H CYS A 415 1.763 4.662 -7.231 1.00 0.00 H new ATOM 0 HA CYS A 415 -0.724 4.716 -8.528 1.00 0.00 H new ATOM 0 HB2 CYS A 415 -0.110 4.102 -6.107 1.00 0.00 H new ATOM 0 HB3 CYS A 415 -0.084 5.822 -5.775 1.00 0.00 H new ATOM 0 HG CYS A 415 -2.935 5.468 -7.208 1.00 0.00 H new ATOM 186 N GLN A 416 -1.315 7.038 -9.109 1.00 0.00 N ATOM 187 CA GLN A 416 -1.651 8.395 -9.523 1.00 0.00 C ATOM 188 C GLN A 416 -2.654 9.025 -8.563 1.00 0.00 C ATOM 189 O GLN A 416 -3.290 10.028 -8.884 1.00 0.00 O ATOM 190 CB GLN A 416 -2.220 8.392 -10.943 1.00 0.00 C ATOM 191 CG GLN A 416 -1.345 7.658 -11.947 1.00 0.00 C ATOM 192 CD GLN A 416 -0.061 8.403 -12.256 1.00 0.00 C ATOM 193 OE1 GLN A 416 -0.031 9.633 -12.266 1.00 0.00 O ATOM 194 NE2 GLN A 416 1.009 7.658 -12.510 1.00 0.00 N ATOM 0 H GLN A 416 -1.862 6.309 -9.567 1.00 0.00 H new ATOM 0 HA GLN A 416 -0.737 8.989 -9.506 1.00 0.00 H new ATOM 0 HB2 GLN A 416 -3.208 7.931 -10.929 1.00 0.00 H new ATOM 0 HB3 GLN A 416 -2.354 9.422 -11.274 1.00 0.00 H new ATOM 0 HG2 GLN A 416 -1.102 6.669 -11.557 1.00 0.00 H new ATOM 0 HG3 GLN A 416 -1.905 7.508 -12.870 1.00 0.00 H new ATOM 0 HE21 GLN A 416 0.938 6.641 -12.491 1.00 0.00 H new ATOM 0 HE22 GLN A 416 1.901 8.103 -12.724 1.00 0.00 H new ATOM 203 N SER A 417 -2.789 8.430 -7.382 1.00 0.00 N ATOM 204 CA SER A 417 -3.718 8.931 -6.375 1.00 0.00 C ATOM 205 C SER A 417 -2.966 9.479 -5.167 1.00 0.00 C ATOM 206 O SER A 417 -3.283 10.555 -4.658 1.00 0.00 O ATOM 207 CB SER A 417 -4.673 7.820 -5.935 1.00 0.00 C ATOM 208 OG SER A 417 -5.824 7.779 -6.761 1.00 0.00 O ATOM 0 H SER A 417 -2.267 7.601 -7.099 1.00 0.00 H new ATOM 0 HA SER A 417 -4.295 9.742 -6.820 1.00 0.00 H new ATOM 0 HB2 SER A 417 -4.160 6.859 -5.973 1.00 0.00 H new ATOM 0 HB3 SER A 417 -4.971 7.981 -4.899 1.00 0.00 H new ATOM 0 HG SER A 417 -6.417 7.059 -6.460 1.00 0.00 H new ATOM 214 N CYS A 418 -1.966 8.731 -4.711 1.00 0.00 N ATOM 215 CA CYS A 418 -1.167 9.140 -3.562 1.00 0.00 C ATOM 216 C CYS A 418 0.304 9.280 -3.945 1.00 0.00 C ATOM 217 O CYS A 418 0.948 10.277 -3.621 1.00 0.00 O ATOM 218 CB CYS A 418 -1.315 8.127 -2.425 1.00 0.00 C ATOM 219 SG CYS A 418 -0.976 6.405 -2.915 1.00 0.00 S ATOM 0 H CYS A 418 -1.690 7.838 -5.120 1.00 0.00 H new ATOM 0 HA CYS A 418 -1.531 10.111 -3.225 1.00 0.00 H new ATOM 0 HB2 CYS A 418 -0.639 8.403 -1.616 1.00 0.00 H new ATOM 0 HB3 CYS A 418 -2.328 8.188 -2.028 1.00 0.00 H new ATOM 0 HG CYS A 418 -1.433 6.197 -4.114 1.00 0.00 H new ATOM 224 N GLY A 419 0.828 8.274 -4.637 1.00 0.00 N ATOM 225 CA GLY A 419 2.218 8.304 -5.052 1.00 0.00 C ATOM 226 C GLY A 419 2.916 6.975 -4.840 1.00 0.00 C ATOM 227 O GLY A 419 4.078 6.809 -5.211 1.00 0.00 O ATOM 0 H GLY A 419 0.315 7.438 -4.918 1.00 0.00 H new ATOM 0 HA2 GLY A 419 2.273 8.576 -6.106 1.00 0.00 H new ATOM 0 HA3 GLY A 419 2.743 9.080 -4.495 1.00 0.00 H new ATOM 231 N LYS A 420 2.206 6.025 -4.241 1.00 0.00 N ATOM 232 CA LYS A 420 2.763 4.703 -3.979 1.00 0.00 C ATOM 233 C LYS A 420 3.393 4.119 -5.240 1.00 0.00 C ATOM 234 O LYS A 420 3.312 4.708 -6.317 1.00 0.00 O ATOM 235 CB LYS A 420 1.675 3.763 -3.457 1.00 0.00 C ATOM 236 CG LYS A 420 1.531 3.779 -1.945 1.00 0.00 C ATOM 237 CD LYS A 420 0.916 2.489 -1.430 1.00 0.00 C ATOM 238 CE LYS A 420 0.591 2.579 0.053 1.00 0.00 C ATOM 239 NZ LYS A 420 0.458 1.233 0.676 1.00 0.00 N ATOM 0 H LYS A 420 1.243 6.146 -3.928 1.00 0.00 H new ATOM 0 HA LYS A 420 3.539 4.806 -3.221 1.00 0.00 H new ATOM 0 HB2 LYS A 420 0.722 4.039 -3.907 1.00 0.00 H new ATOM 0 HB3 LYS A 420 1.898 2.747 -3.782 1.00 0.00 H new ATOM 0 HG2 LYS A 420 2.509 3.925 -1.487 1.00 0.00 H new ATOM 0 HG3 LYS A 420 0.910 4.624 -1.647 1.00 0.00 H new ATOM 0 HD2 LYS A 420 0.007 2.269 -1.990 1.00 0.00 H new ATOM 0 HD3 LYS A 420 1.605 1.662 -1.603 1.00 0.00 H new ATOM 0 HE2 LYS A 420 1.375 3.139 0.563 1.00 0.00 H new ATOM 0 HE3 LYS A 420 -0.337 3.135 0.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 420 0.236 1.339 1.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 420 -0.307 0.707 0.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 420 1.352 0.712 0.570 1.00 0.00 H new ATOM 253 N GLY A 421 4.021 2.955 -5.098 1.00 0.00 N ATOM 254 CA GLY A 421 4.654 2.310 -6.233 1.00 0.00 C ATOM 255 C GLY A 421 4.519 0.801 -6.193 1.00 0.00 C ATOM 256 O GLY A 421 4.603 0.192 -5.126 1.00 0.00 O ATOM 0 H GLY A 421 4.102 2.448 -4.217 1.00 0.00 H new ATOM 0 HA2 GLY A 421 4.211 2.687 -7.155 1.00 0.00 H new ATOM 0 HA3 GLY A 421 5.711 2.577 -6.255 1.00 0.00 H new ATOM 260 N PHE A 422 4.306 0.196 -7.357 1.00 0.00 N ATOM 261 CA PHE A 422 4.156 -1.251 -7.450 1.00 0.00 C ATOM 262 C PHE A 422 4.951 -1.806 -8.628 1.00 0.00 C ATOM 263 O PHE A 422 5.426 -1.054 -9.479 1.00 0.00 O ATOM 264 CB PHE A 422 2.679 -1.623 -7.596 1.00 0.00 C ATOM 265 CG PHE A 422 1.839 -1.218 -6.419 1.00 0.00 C ATOM 266 CD1 PHE A 422 1.598 0.120 -6.150 1.00 0.00 C ATOM 267 CD2 PHE A 422 1.289 -2.175 -5.581 1.00 0.00 C ATOM 268 CE1 PHE A 422 0.826 0.495 -5.067 1.00 0.00 C ATOM 269 CE2 PHE A 422 0.516 -1.806 -4.496 1.00 0.00 C ATOM 270 CZ PHE A 422 0.284 -0.469 -4.240 1.00 0.00 C ATOM 0 H PHE A 422 4.233 0.686 -8.249 1.00 0.00 H new ATOM 0 HA PHE A 422 4.546 -1.691 -6.532 1.00 0.00 H new ATOM 0 HB2 PHE A 422 2.281 -1.152 -8.495 1.00 0.00 H new ATOM 0 HB3 PHE A 422 2.596 -2.701 -7.737 1.00 0.00 H new ATOM 0 HD1 PHE A 422 2.018 0.878 -6.794 1.00 0.00 H new ATOM 0 HD2 PHE A 422 1.466 -3.222 -5.778 1.00 0.00 H new ATOM 0 HE1 PHE A 422 0.647 1.541 -4.868 1.00 0.00 H new ATOM 0 HE2 PHE A 422 0.094 -2.562 -3.850 1.00 0.00 H new ATOM 0 HZ PHE A 422 -0.321 -0.178 -3.394 1.00 0.00 H new ATOM 280 N SER A 423 5.092 -3.127 -8.669 1.00 0.00 N ATOM 281 CA SER A 423 5.833 -3.783 -9.740 1.00 0.00 C ATOM 282 C SER A 423 4.885 -4.319 -10.808 1.00 0.00 C ATOM 283 O SER A 423 5.233 -4.383 -11.987 1.00 0.00 O ATOM 284 CB SER A 423 6.682 -4.925 -9.176 1.00 0.00 C ATOM 285 OG SER A 423 7.774 -4.425 -8.424 1.00 0.00 O ATOM 0 H SER A 423 4.703 -3.764 -7.973 1.00 0.00 H new ATOM 0 HA SER A 423 6.489 -3.044 -10.200 1.00 0.00 H new ATOM 0 HB2 SER A 423 6.064 -5.564 -8.545 1.00 0.00 H new ATOM 0 HB3 SER A 423 7.052 -5.545 -9.993 1.00 0.00 H new ATOM 0 HG SER A 423 8.300 -5.174 -8.073 1.00 0.00 H new ATOM 291 N ARG A 424 3.685 -4.704 -10.385 1.00 0.00 N ATOM 292 CA ARG A 424 2.686 -5.236 -11.304 1.00 0.00 C ATOM 293 C ARG A 424 1.496 -4.287 -11.422 1.00 0.00 C ATOM 294 O ARG A 424 1.211 -3.494 -10.524 1.00 0.00 O ATOM 295 CB ARG A 424 2.210 -6.612 -10.834 1.00 0.00 C ATOM 296 CG ARG A 424 3.265 -7.698 -10.967 1.00 0.00 C ATOM 297 CD ARG A 424 2.633 -9.079 -11.057 1.00 0.00 C ATOM 298 NE ARG A 424 3.547 -10.129 -10.615 1.00 0.00 N ATOM 299 CZ ARG A 424 3.145 -11.308 -10.155 1.00 0.00 C ATOM 300 NH1 ARG A 424 1.851 -11.586 -10.077 1.00 0.00 N ATOM 301 NH2 ARG A 424 4.038 -12.212 -9.772 1.00 0.00 N ATOM 0 H ARG A 424 3.381 -4.657 -9.412 1.00 0.00 H new ATOM 0 HA ARG A 424 3.149 -5.335 -12.286 1.00 0.00 H new ATOM 0 HB2 ARG A 424 1.900 -6.544 -9.791 1.00 0.00 H new ATOM 0 HB3 ARG A 424 1.330 -6.899 -11.410 1.00 0.00 H new ATOM 0 HG2 ARG A 424 3.869 -7.514 -11.856 1.00 0.00 H new ATOM 0 HG3 ARG A 424 3.939 -7.660 -10.111 1.00 0.00 H new ATOM 0 HD2 ARG A 424 1.730 -9.105 -10.448 1.00 0.00 H new ATOM 0 HD3 ARG A 424 2.329 -9.272 -12.086 1.00 0.00 H new ATOM 0 HE ARG A 424 4.549 -9.947 -10.662 1.00 0.00 H new ATOM 0 HH11 ARG A 424 1.162 -10.894 -10.371 1.00 0.00 H new ATOM 0 HH12 ARG A 424 1.544 -12.492 -9.723 1.00 0.00 H new ATOM 0 HH21 ARG A 424 5.034 -12.001 -9.831 1.00 0.00 H new ATOM 0 HH22 ARG A 424 3.728 -13.117 -9.419 1.00 0.00 H new ATOM 315 N PRO A 425 0.783 -4.369 -12.555 1.00 0.00 N ATOM 316 CA PRO A 425 -0.387 -3.526 -12.817 1.00 0.00 C ATOM 317 C PRO A 425 -1.573 -3.889 -11.930 1.00 0.00 C ATOM 318 O PRO A 425 -2.229 -3.013 -11.365 1.00 0.00 O ATOM 319 CB PRO A 425 -0.710 -3.814 -14.286 1.00 0.00 C ATOM 320 CG PRO A 425 -0.158 -5.175 -14.535 1.00 0.00 C ATOM 321 CD PRO A 425 1.065 -5.292 -13.668 1.00 0.00 C ATOM 0 HA PRO A 425 -0.187 -2.475 -12.608 1.00 0.00 H new ATOM 0 HB2 PRO A 425 -1.784 -3.783 -14.469 1.00 0.00 H new ATOM 0 HB3 PRO A 425 -0.253 -3.075 -14.944 1.00 0.00 H new ATOM 0 HG2 PRO A 425 -0.889 -5.944 -14.285 1.00 0.00 H new ATOM 0 HG3 PRO A 425 0.096 -5.307 -15.587 1.00 0.00 H new ATOM 0 HD2 PRO A 425 1.212 -6.313 -13.316 1.00 0.00 H new ATOM 0 HD3 PRO A 425 1.969 -5.007 -14.207 1.00 0.00 H new ATOM 329 N ASP A 426 -1.843 -5.184 -11.811 1.00 0.00 N ATOM 330 CA ASP A 426 -2.949 -5.663 -10.991 1.00 0.00 C ATOM 331 C ASP A 426 -2.710 -5.346 -9.518 1.00 0.00 C ATOM 332 O ASP A 426 -3.644 -5.028 -8.781 1.00 0.00 O ATOM 333 CB ASP A 426 -3.137 -7.169 -11.178 1.00 0.00 C ATOM 334 CG ASP A 426 -4.123 -7.757 -10.188 1.00 0.00 C ATOM 335 OD1 ASP A 426 -3.721 -8.017 -9.034 1.00 0.00 O ATOM 336 OD2 ASP A 426 -5.296 -7.959 -10.566 1.00 0.00 O ATOM 0 H ASP A 426 -1.310 -5.921 -12.273 1.00 0.00 H new ATOM 0 HA ASP A 426 -3.855 -5.150 -11.312 1.00 0.00 H new ATOM 0 HB2 ASP A 426 -3.484 -7.366 -12.192 1.00 0.00 H new ATOM 0 HB3 ASP A 426 -2.175 -7.669 -11.068 1.00 0.00 H new ATOM 341 N HIS A 427 -1.453 -5.437 -9.095 1.00 0.00 N ATOM 342 CA HIS A 427 -1.091 -5.161 -7.709 1.00 0.00 C ATOM 343 C HIS A 427 -1.468 -3.734 -7.323 1.00 0.00 C ATOM 344 O HIS A 427 -2.130 -3.507 -6.309 1.00 0.00 O ATOM 345 CB HIS A 427 0.407 -5.380 -7.498 1.00 0.00 C ATOM 346 CG HIS A 427 0.798 -6.825 -7.437 1.00 0.00 C ATOM 347 ND1 HIS A 427 2.094 -7.261 -7.611 1.00 0.00 N ATOM 348 CD2 HIS A 427 0.055 -7.935 -7.218 1.00 0.00 C ATOM 349 CE1 HIS A 427 2.132 -8.577 -7.504 1.00 0.00 C ATOM 350 NE2 HIS A 427 0.907 -9.011 -7.265 1.00 0.00 N ATOM 0 H HIS A 427 -0.668 -5.700 -9.692 1.00 0.00 H new ATOM 0 HA HIS A 427 -1.645 -5.850 -7.071 1.00 0.00 H new ATOM 0 HB2 HIS A 427 0.954 -4.898 -8.308 1.00 0.00 H new ATOM 0 HB3 HIS A 427 0.711 -4.890 -6.573 1.00 0.00 H new ATOM 0 HD2 HIS A 427 -1.010 -7.968 -7.040 1.00 0.00 H new ATOM 0 HE1 HIS A 427 3.014 -9.193 -7.596 1.00 0.00 H new ATOM 0 HE2 HIS A 427 0.638 -9.986 -7.136 1.00 0.00 H new ATOM 358 N LEU A 428 -1.042 -2.774 -8.137 1.00 0.00 N ATOM 359 CA LEU A 428 -1.334 -1.368 -7.881 1.00 0.00 C ATOM 360 C LEU A 428 -2.836 -1.107 -7.924 1.00 0.00 C ATOM 361 O LEU A 428 -3.384 -0.434 -7.052 1.00 0.00 O ATOM 362 CB LEU A 428 -0.622 -0.484 -8.906 1.00 0.00 C ATOM 363 CG LEU A 428 -1.158 0.941 -9.052 1.00 0.00 C ATOM 364 CD1 LEU A 428 -1.039 1.693 -7.735 1.00 0.00 C ATOM 365 CD2 LEU A 428 -0.419 1.679 -10.158 1.00 0.00 C ATOM 0 H LEU A 428 -0.493 -2.944 -8.980 1.00 0.00 H new ATOM 0 HA LEU A 428 -0.970 -1.123 -6.883 1.00 0.00 H new ATOM 0 HB2 LEU A 428 0.433 -0.428 -8.637 1.00 0.00 H new ATOM 0 HB3 LEU A 428 -0.678 -0.973 -9.879 1.00 0.00 H new ATOM 0 HG LEU A 428 -2.213 0.886 -9.322 1.00 0.00 H new ATOM 0 HD11 LEU A 428 -1.425 2.705 -7.858 1.00 0.00 H new ATOM 0 HD12 LEU A 428 -1.614 1.176 -6.967 1.00 0.00 H new ATOM 0 HD13 LEU A 428 0.008 1.738 -7.435 1.00 0.00 H new ATOM 0 HD21 LEU A 428 -0.814 2.691 -10.247 1.00 0.00 H new ATOM 0 HD22 LEU A 428 0.643 1.724 -9.919 1.00 0.00 H new ATOM 0 HD23 LEU A 428 -0.556 1.152 -11.102 1.00 0.00 H new ATOM 377 N ASN A 429 -3.497 -1.647 -8.943 1.00 0.00 N ATOM 378 CA ASN A 429 -4.937 -1.474 -9.098 1.00 0.00 C ATOM 379 C ASN A 429 -5.664 -1.772 -7.791 1.00 0.00 C ATOM 380 O ASN A 429 -6.437 -0.952 -7.297 1.00 0.00 O ATOM 381 CB ASN A 429 -5.464 -2.385 -10.208 1.00 0.00 C ATOM 382 CG ASN A 429 -4.747 -2.166 -11.526 1.00 0.00 C ATOM 383 OD1 ASN A 429 -4.456 -3.116 -12.253 1.00 0.00 O ATOM 384 ND2 ASN A 429 -4.458 -0.908 -11.840 1.00 0.00 N ATOM 0 H ASN A 429 -3.059 -2.208 -9.673 1.00 0.00 H new ATOM 0 HA ASN A 429 -5.127 -0.435 -9.369 1.00 0.00 H new ATOM 0 HB2 ASN A 429 -5.350 -3.426 -9.904 1.00 0.00 H new ATOM 0 HB3 ASN A 429 -6.531 -2.207 -10.344 1.00 0.00 H new ATOM 0 HD21 ASN A 429 -3.976 -0.698 -12.714 1.00 0.00 H new ATOM 0 HD22 ASN A 429 -4.718 -0.152 -11.207 1.00 0.00 H new ATOM 391 N GLY A 430 -5.412 -2.953 -7.235 1.00 0.00 N ATOM 392 CA GLY A 430 -6.050 -3.339 -5.990 1.00 0.00 C ATOM 393 C GLY A 430 -5.949 -2.262 -4.929 1.00 0.00 C ATOM 394 O GLY A 430 -6.914 -1.993 -4.213 1.00 0.00 O ATOM 0 H GLY A 430 -4.777 -3.650 -7.625 1.00 0.00 H new ATOM 0 HA2 GLY A 430 -7.100 -3.563 -6.178 1.00 0.00 H new ATOM 0 HA3 GLY A 430 -5.590 -4.255 -5.619 1.00 0.00 H new ATOM 398 N HIS A 431 -4.777 -1.643 -4.825 1.00 0.00 N ATOM 399 CA HIS A 431 -4.553 -0.589 -3.841 1.00 0.00 C ATOM 400 C HIS A 431 -5.443 0.617 -4.126 1.00 0.00 C ATOM 401 O HIS A 431 -5.979 1.235 -3.206 1.00 0.00 O ATOM 402 CB HIS A 431 -3.084 -0.166 -3.842 1.00 0.00 C ATOM 403 CG HIS A 431 -2.866 1.242 -3.378 1.00 0.00 C ATOM 404 ND1 HIS A 431 -2.861 1.603 -2.048 1.00 0.00 N ATOM 405 CD2 HIS A 431 -2.643 2.380 -4.077 1.00 0.00 C ATOM 406 CE1 HIS A 431 -2.646 2.903 -1.947 1.00 0.00 C ATOM 407 NE2 HIS A 431 -2.510 3.398 -3.165 1.00 0.00 N ATOM 0 H HIS A 431 -3.968 -1.853 -5.410 1.00 0.00 H new ATOM 0 HA HIS A 431 -4.809 -0.983 -2.857 1.00 0.00 H new ATOM 0 HB2 HIS A 431 -2.519 -0.843 -3.201 1.00 0.00 H new ATOM 0 HB3 HIS A 431 -2.684 -0.274 -4.850 1.00 0.00 H new ATOM 0 HD2 HIS A 431 -2.581 2.470 -5.151 1.00 0.00 H new ATOM 0 HE1 HIS A 431 -2.591 3.465 -1.026 1.00 0.00 H new ATOM 0 HE2 HIS A 431 -2.335 4.377 -3.391 1.00 0.00 H new ATOM 415 N ILE A 432 -5.594 0.946 -5.405 1.00 0.00 N ATOM 416 CA ILE A 432 -6.418 2.078 -5.809 1.00 0.00 C ATOM 417 C ILE A 432 -7.902 1.744 -5.701 1.00 0.00 C ATOM 418 O ILE A 432 -8.750 2.636 -5.659 1.00 0.00 O ATOM 419 CB ILE A 432 -6.106 2.515 -7.253 1.00 0.00 C ATOM 420 CG1 ILE A 432 -4.593 2.564 -7.478 1.00 0.00 C ATOM 421 CG2 ILE A 432 -6.734 3.869 -7.544 1.00 0.00 C ATOM 422 CD1 ILE A 432 -4.204 2.831 -8.915 1.00 0.00 C ATOM 0 H ILE A 432 -5.157 0.445 -6.178 1.00 0.00 H new ATOM 0 HA ILE A 432 -6.182 2.898 -5.131 1.00 0.00 H new ATOM 0 HB ILE A 432 -6.533 1.783 -7.939 1.00 0.00 H new ATOM 0 HG12 ILE A 432 -4.165 3.340 -6.844 1.00 0.00 H new ATOM 0 HG13 ILE A 432 -4.156 1.617 -7.162 1.00 0.00 H new ATOM 0 HG21 ILE A 432 -6.505 4.164 -8.568 1.00 0.00 H new ATOM 0 HG22 ILE A 432 -7.815 3.803 -7.419 1.00 0.00 H new ATOM 0 HG23 ILE A 432 -6.333 4.612 -6.854 1.00 0.00 H new ATOM 0 HD11 ILE A 432 -3.118 2.852 -9.000 1.00 0.00 H new ATOM 0 HD12 ILE A 432 -4.603 2.042 -9.552 1.00 0.00 H new ATOM 0 HD13 ILE A 432 -4.611 3.792 -9.230 1.00 0.00 H new ATOM 434 N LYS A 433 -8.210 0.452 -5.655 1.00 0.00 N ATOM 435 CA LYS A 433 -9.591 -0.002 -5.548 1.00 0.00 C ATOM 436 C LYS A 433 -9.871 -0.571 -4.161 1.00 0.00 C ATOM 437 O LYS A 433 -10.990 -0.991 -3.867 1.00 0.00 O ATOM 438 CB LYS A 433 -9.885 -1.061 -6.613 1.00 0.00 C ATOM 439 CG LYS A 433 -11.170 -1.833 -6.366 1.00 0.00 C ATOM 440 CD LYS A 433 -11.664 -2.513 -7.632 1.00 0.00 C ATOM 441 CE LYS A 433 -13.118 -2.941 -7.502 1.00 0.00 C ATOM 442 NZ LYS A 433 -13.775 -3.083 -8.831 1.00 0.00 N ATOM 0 H LYS A 433 -7.521 -0.299 -5.690 1.00 0.00 H new ATOM 0 HA LYS A 433 -10.243 0.857 -5.708 1.00 0.00 H new ATOM 0 HB2 LYS A 433 -9.944 -0.577 -7.588 1.00 0.00 H new ATOM 0 HB3 LYS A 433 -9.052 -1.763 -6.655 1.00 0.00 H new ATOM 0 HG2 LYS A 433 -11.003 -2.581 -5.591 1.00 0.00 H new ATOM 0 HG3 LYS A 433 -11.937 -1.154 -5.993 1.00 0.00 H new ATOM 0 HD2 LYS A 433 -11.558 -1.833 -8.477 1.00 0.00 H new ATOM 0 HD3 LYS A 433 -11.044 -3.384 -7.844 1.00 0.00 H new ATOM 0 HE2 LYS A 433 -13.171 -3.889 -6.967 1.00 0.00 H new ATOM 0 HE3 LYS A 433 -13.660 -2.208 -6.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 433 -14.764 -3.376 -8.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 433 -13.747 -2.172 -9.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 433 -13.273 -3.801 -9.391 1.00 0.00 H new ATOM 456 N GLN A 434 -8.849 -0.578 -3.312 1.00 0.00 N ATOM 457 CA GLN A 434 -8.987 -1.093 -1.955 1.00 0.00 C ATOM 458 C GLN A 434 -8.728 0.003 -0.927 1.00 0.00 C ATOM 459 O GLN A 434 -9.243 -0.045 0.190 1.00 0.00 O ATOM 460 CB GLN A 434 -8.023 -2.259 -1.729 1.00 0.00 C ATOM 461 CG GLN A 434 -8.068 -2.822 -0.317 1.00 0.00 C ATOM 462 CD GLN A 434 -9.400 -3.466 0.012 1.00 0.00 C ATOM 463 OE1 GLN A 434 -10.401 -2.779 0.216 1.00 0.00 O ATOM 464 NE2 GLN A 434 -9.419 -4.793 0.065 1.00 0.00 N ATOM 0 H GLN A 434 -7.916 -0.233 -3.540 1.00 0.00 H new ATOM 0 HA GLN A 434 -10.010 -1.447 -1.831 1.00 0.00 H new ATOM 0 HB2 GLN A 434 -8.257 -3.055 -2.436 1.00 0.00 H new ATOM 0 HB3 GLN A 434 -7.008 -1.927 -1.947 1.00 0.00 H new ATOM 0 HG2 GLN A 434 -7.273 -3.559 -0.198 1.00 0.00 H new ATOM 0 HG3 GLN A 434 -7.870 -2.022 0.396 1.00 0.00 H new ATOM 0 HE21 GLN A 434 -8.565 -5.323 -0.111 1.00 0.00 H new ATOM 0 HE22 GLN A 434 -10.287 -5.282 0.282 1.00 0.00 H new ATOM 473 N VAL A 435 -7.925 0.990 -1.311 1.00 0.00 N ATOM 474 CA VAL A 435 -7.598 2.099 -0.423 1.00 0.00 C ATOM 475 C VAL A 435 -8.150 3.415 -0.960 1.00 0.00 C ATOM 476 O VAL A 435 -8.597 4.271 -0.196 1.00 0.00 O ATOM 477 CB VAL A 435 -6.075 2.234 -0.232 1.00 0.00 C ATOM 478 CG1 VAL A 435 -5.761 3.288 0.819 1.00 0.00 C ATOM 479 CG2 VAL A 435 -5.465 0.893 0.147 1.00 0.00 C ATOM 0 H VAL A 435 -7.489 1.044 -2.231 1.00 0.00 H new ATOM 0 HA VAL A 435 -8.060 1.881 0.540 1.00 0.00 H new ATOM 0 HB VAL A 435 -5.634 2.554 -1.176 1.00 0.00 H new ATOM 0 HG11 VAL A 435 -4.681 3.370 0.941 1.00 0.00 H new ATOM 0 HG12 VAL A 435 -6.164 4.250 0.502 1.00 0.00 H new ATOM 0 HG13 VAL A 435 -6.212 3.001 1.769 1.00 0.00 H new ATOM 0 HG21 VAL A 435 -4.389 1.007 0.278 1.00 0.00 H new ATOM 0 HG22 VAL A 435 -5.909 0.542 1.079 1.00 0.00 H new ATOM 0 HG23 VAL A 435 -5.660 0.168 -0.644 1.00 0.00 H new ATOM 489 N HIS A 436 -8.117 3.569 -2.280 1.00 0.00 N ATOM 490 CA HIS A 436 -8.616 4.781 -2.921 1.00 0.00 C ATOM 491 C HIS A 436 -10.062 4.600 -3.374 1.00 0.00 C ATOM 492 O HIS A 436 -10.622 5.459 -4.057 1.00 0.00 O ATOM 493 CB HIS A 436 -7.737 5.151 -4.116 1.00 0.00 C ATOM 494 CG HIS A 436 -6.386 5.667 -3.728 1.00 0.00 C ATOM 495 ND1 HIS A 436 -6.205 6.778 -2.931 1.00 0.00 N ATOM 496 CD2 HIS A 436 -5.145 5.218 -4.031 1.00 0.00 C ATOM 497 CE1 HIS A 436 -4.912 6.990 -2.762 1.00 0.00 C ATOM 498 NE2 HIS A 436 -4.247 6.057 -3.419 1.00 0.00 N ATOM 0 H HIS A 436 -7.750 2.870 -2.926 1.00 0.00 H new ATOM 0 HA HIS A 436 -8.581 5.589 -2.191 1.00 0.00 H new ATOM 0 HB2 HIS A 436 -7.613 4.274 -4.751 1.00 0.00 H new ATOM 0 HB3 HIS A 436 -8.248 5.907 -4.712 1.00 0.00 H new ATOM 0 HD2 HIS A 436 -4.906 4.359 -4.641 1.00 0.00 H new ATOM 0 HE1 HIS A 436 -4.473 7.790 -2.185 1.00 0.00 H new ATOM 0 HE2 HIS A 436 -3.231 5.973 -3.464 1.00 0.00 H new