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 -138:sc= -2.66 USER MOD Set 1.2: A 418 CYS SG : rot -93:sc= 0.534 USER MOD Set 1.3: A 431 HIS : no HE2:sc= -0.539 K(o=-6,f=-9.3) USER MOD Set 1.4: A 436 HIS : no HE2:sc= -3.36! C(o=-6!,f=-12!) USER MOD Single : A 413 TYR OH : rot 180:sc= 0 USER MOD Single : A 416 GLN : amide:sc= 0.603 K(o=0.6,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= -4.6! C(o=-4.6!,f=-4.4!) USER MOD Single : A 429 ASN : amide:sc= -3.81 K(o=-3.8,f=-7.1!) USER MOD Single : A 433 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 434 GLN : amide:sc= -0.139 X(o=-0.14,f=-0.061) USER MOD ----------------------------------------------------------------- ATOM 122 N PRO A 412 8.044 1.203 -11.295 1.00 0.00 N ATOM 123 CA PRO A 412 7.545 2.206 -12.240 1.00 0.00 C ATOM 124 C PRO A 412 6.079 2.551 -11.999 1.00 0.00 C ATOM 125 O PRO A 412 5.713 3.724 -11.915 1.00 0.00 O ATOM 126 CB PRO A 412 7.717 1.527 -13.601 1.00 0.00 C ATOM 127 CG PRO A 412 7.683 0.067 -13.303 1.00 0.00 C ATOM 128 CD PRO A 412 8.305 -0.092 -11.944 1.00 0.00 C ATOM 0 HA PRO A 412 8.078 3.152 -12.149 1.00 0.00 H new ATOM 0 HB2 PRO A 412 6.919 1.810 -14.288 1.00 0.00 H new ATOM 0 HB3 PRO A 412 8.658 1.813 -14.070 1.00 0.00 H new ATOM 0 HG2 PRO A 412 6.660 -0.309 -13.311 1.00 0.00 H new ATOM 0 HG3 PRO A 412 8.236 -0.498 -14.054 1.00 0.00 H new ATOM 0 HD2 PRO A 412 7.856 -0.916 -11.391 1.00 0.00 H new ATOM 0 HD3 PRO A 412 9.373 -0.299 -12.013 1.00 0.00 H new ATOM 136 N TYR A 413 5.245 1.524 -11.889 1.00 0.00 N ATOM 137 CA TYR A 413 3.818 1.719 -11.659 1.00 0.00 C ATOM 138 C TYR A 413 3.576 2.503 -10.373 1.00 0.00 C ATOM 139 O TYR A 413 3.441 1.922 -9.295 1.00 0.00 O ATOM 140 CB TYR A 413 3.102 0.369 -11.590 1.00 0.00 C ATOM 141 CG TYR A 413 3.080 -0.374 -12.906 1.00 0.00 C ATOM 142 CD1 TYR A 413 3.820 0.077 -13.993 1.00 0.00 C ATOM 143 CD2 TYR A 413 2.321 -1.527 -13.064 1.00 0.00 C ATOM 144 CE1 TYR A 413 3.802 -0.598 -15.198 1.00 0.00 C ATOM 145 CE2 TYR A 413 2.298 -2.209 -14.265 1.00 0.00 C ATOM 146 CZ TYR A 413 3.040 -1.740 -15.329 1.00 0.00 C ATOM 147 OH TYR A 413 3.020 -2.416 -16.527 1.00 0.00 O ATOM 0 H TYR A 413 5.532 0.547 -11.955 1.00 0.00 H new ATOM 0 HA TYR A 413 3.416 2.293 -12.494 1.00 0.00 H new ATOM 0 HB2 TYR A 413 3.590 -0.253 -10.840 1.00 0.00 H new ATOM 0 HB3 TYR A 413 2.077 0.528 -11.255 1.00 0.00 H new ATOM 0 HD1 TYR A 413 4.419 0.970 -13.894 1.00 0.00 H new ATOM 0 HD2 TYR A 413 1.739 -1.897 -12.233 1.00 0.00 H new ATOM 0 HE1 TYR A 413 4.382 -0.233 -16.033 1.00 0.00 H new ATOM 0 HE2 TYR A 413 1.703 -3.104 -14.370 1.00 0.00 H new ATOM 0 HH TYR A 413 2.435 -3.199 -16.451 1.00 0.00 H new ATOM 157 N ILE A 414 3.520 3.825 -10.495 1.00 0.00 N ATOM 158 CA ILE A 414 3.292 4.689 -9.344 1.00 0.00 C ATOM 159 C ILE A 414 1.828 5.106 -9.251 1.00 0.00 C ATOM 160 O ILE A 414 1.248 5.594 -10.221 1.00 0.00 O ATOM 161 CB ILE A 414 4.171 5.952 -9.406 1.00 0.00 C ATOM 162 CG1 ILE A 414 5.651 5.575 -9.314 1.00 0.00 C ATOM 163 CG2 ILE A 414 3.794 6.915 -8.289 1.00 0.00 C ATOM 164 CD1 ILE A 414 5.942 4.518 -8.272 1.00 0.00 C ATOM 0 H ILE A 414 3.629 4.321 -11.380 1.00 0.00 H new ATOM 0 HA ILE A 414 3.560 4.113 -8.458 1.00 0.00 H new ATOM 0 HB ILE A 414 4.001 6.449 -10.361 1.00 0.00 H new ATOM 0 HG12 ILE A 414 5.987 5.217 -10.287 1.00 0.00 H new ATOM 0 HG13 ILE A 414 6.232 6.469 -9.085 1.00 0.00 H new ATOM 0 HG21 ILE A 414 4.424 7.803 -8.346 1.00 0.00 H new ATOM 0 HG22 ILE A 414 2.749 7.204 -8.396 1.00 0.00 H new ATOM 0 HG23 ILE A 414 3.939 6.428 -7.325 1.00 0.00 H new ATOM 0 HD11 ILE A 414 7.010 4.301 -8.263 1.00 0.00 H new ATOM 0 HD12 ILE A 414 5.637 4.881 -7.291 1.00 0.00 H new ATOM 0 HD13 ILE A 414 5.389 3.610 -8.511 1.00 0.00 H new ATOM 176 N CYS A 415 1.237 4.912 -8.077 1.00 0.00 N ATOM 177 CA CYS A 415 -0.159 5.269 -7.855 1.00 0.00 C ATOM 178 C CYS A 415 -0.399 6.744 -8.161 1.00 0.00 C ATOM 179 O CYS A 415 0.321 7.614 -7.672 1.00 0.00 O ATOM 180 CB CYS A 415 -0.561 4.964 -6.411 1.00 0.00 C ATOM 181 SG CYS A 415 -2.361 4.942 -6.129 1.00 0.00 S ATOM 0 H CYS A 415 1.703 4.509 -7.264 1.00 0.00 H new ATOM 0 HA CYS A 415 -0.773 4.672 -8.530 1.00 0.00 H new ATOM 0 HB2 CYS A 415 -0.148 3.996 -6.127 1.00 0.00 H new ATOM 0 HB3 CYS A 415 -0.110 5.708 -5.755 1.00 0.00 H new ATOM 0 HG CYS A 415 -2.631 5.535 -5.004 1.00 0.00 H new ATOM 186 N GLN A 416 -1.415 7.017 -8.973 1.00 0.00 N ATOM 187 CA GLN A 416 -1.749 8.387 -9.345 1.00 0.00 C ATOM 188 C GLN A 416 -2.718 9.002 -8.341 1.00 0.00 C ATOM 189 O GLN A 416 -3.406 9.977 -8.645 1.00 0.00 O ATOM 190 CB GLN A 416 -2.358 8.423 -10.748 1.00 0.00 C ATOM 191 CG GLN A 416 -1.490 7.759 -11.805 1.00 0.00 C ATOM 192 CD GLN A 416 -0.259 8.575 -12.147 1.00 0.00 C ATOM 193 OE1 GLN A 416 -0.330 9.536 -12.913 1.00 0.00 O ATOM 194 NE2 GLN A 416 0.879 8.195 -11.578 1.00 0.00 N ATOM 0 H GLN A 416 -2.021 6.308 -9.386 1.00 0.00 H new ATOM 0 HA GLN A 416 -0.830 8.973 -9.341 1.00 0.00 H new ATOM 0 HB2 GLN A 416 -3.330 7.930 -10.726 1.00 0.00 H new ATOM 0 HB3 GLN A 416 -2.533 9.461 -11.033 1.00 0.00 H new ATOM 0 HG2 GLN A 416 -1.182 6.775 -11.451 1.00 0.00 H new ATOM 0 HG3 GLN A 416 -2.080 7.603 -12.708 1.00 0.00 H new ATOM 0 HE21 GLN A 416 0.892 7.392 -10.949 1.00 0.00 H new ATOM 0 HE22 GLN A 416 1.741 8.706 -11.770 1.00 0.00 H new ATOM 203 N SER A 417 -2.769 8.425 -7.145 1.00 0.00 N ATOM 204 CA SER A 417 -3.657 8.914 -6.097 1.00 0.00 C ATOM 205 C SER A 417 -2.858 9.440 -4.908 1.00 0.00 C ATOM 206 O SER A 417 -3.154 10.507 -4.369 1.00 0.00 O ATOM 207 CB SER A 417 -4.602 7.801 -5.639 1.00 0.00 C ATOM 208 OG SER A 417 -5.792 7.794 -6.408 1.00 0.00 O ATOM 0 H SER A 417 -2.206 7.618 -6.877 1.00 0.00 H new ATOM 0 HA SER A 417 -4.245 9.734 -6.508 1.00 0.00 H new ATOM 0 HB2 SER A 417 -4.102 6.836 -5.727 1.00 0.00 H new ATOM 0 HB3 SER A 417 -4.847 7.938 -4.586 1.00 0.00 H new ATOM 0 HG SER A 417 -6.378 7.073 -6.097 1.00 0.00 H new ATOM 214 N CYS A 418 -1.843 8.683 -4.504 1.00 0.00 N ATOM 215 CA CYS A 418 -1.000 9.069 -3.380 1.00 0.00 C ATOM 216 C CYS A 418 0.460 9.181 -3.808 1.00 0.00 C ATOM 217 O CYS A 418 1.142 10.151 -3.480 1.00 0.00 O ATOM 218 CB CYS A 418 -1.134 8.054 -2.243 1.00 0.00 C ATOM 219 SG CYS A 418 -0.839 6.329 -2.748 1.00 0.00 S ATOM 0 H CYS A 418 -1.585 7.798 -4.940 1.00 0.00 H new ATOM 0 HA CYS A 418 -1.332 10.045 -3.027 1.00 0.00 H new ATOM 0 HB2 CYS A 418 -0.431 8.315 -1.452 1.00 0.00 H new ATOM 0 HB3 CYS A 418 -2.135 8.131 -1.818 1.00 0.00 H new ATOM 0 HG CYS A 418 -1.970 5.769 -3.061 1.00 0.00 H new ATOM 224 N GLY A 419 0.934 8.180 -4.543 1.00 0.00 N ATOM 225 CA GLY A 419 2.310 8.184 -5.004 1.00 0.00 C ATOM 226 C GLY A 419 2.978 6.833 -4.848 1.00 0.00 C ATOM 227 O GLY A 419 4.094 6.625 -5.325 1.00 0.00 O ATOM 0 H GLY A 419 0.389 7.366 -4.828 1.00 0.00 H new ATOM 0 HA2 GLY A 419 2.338 8.480 -6.053 1.00 0.00 H new ATOM 0 HA3 GLY A 419 2.874 8.931 -4.446 1.00 0.00 H new ATOM 231 N LYS A 420 2.296 5.911 -4.177 1.00 0.00 N ATOM 232 CA LYS A 420 2.830 4.572 -3.958 1.00 0.00 C ATOM 233 C LYS A 420 3.409 4.000 -5.247 1.00 0.00 C ATOM 234 O LYS A 420 3.242 4.573 -6.323 1.00 0.00 O ATOM 235 CB LYS A 420 1.736 3.646 -3.423 1.00 0.00 C ATOM 236 CG LYS A 420 1.643 3.627 -1.907 1.00 0.00 C ATOM 237 CD LYS A 420 1.059 2.318 -1.400 1.00 0.00 C ATOM 238 CE LYS A 420 0.822 2.358 0.101 1.00 0.00 C ATOM 239 NZ LYS A 420 0.863 0.997 0.706 1.00 0.00 N ATOM 0 H LYS A 420 1.372 6.067 -3.775 1.00 0.00 H new ATOM 0 HA LYS A 420 3.630 4.643 -3.221 1.00 0.00 H new ATOM 0 HB2 LYS A 420 0.775 3.957 -3.834 1.00 0.00 H new ATOM 0 HB3 LYS A 420 1.922 2.633 -3.780 1.00 0.00 H new ATOM 0 HG2 LYS A 420 2.635 3.774 -1.479 1.00 0.00 H new ATOM 0 HG3 LYS A 420 1.024 4.458 -1.569 1.00 0.00 H new ATOM 0 HD2 LYS A 420 0.119 2.115 -1.913 1.00 0.00 H new ATOM 0 HD3 LYS A 420 1.736 1.499 -1.641 1.00 0.00 H new ATOM 0 HE2 LYS A 420 1.578 2.987 0.571 1.00 0.00 H new ATOM 0 HE3 LYS A 420 -0.146 2.816 0.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 420 0.697 1.067 1.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 420 0.125 0.403 0.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 420 1.795 0.569 0.535 1.00 0.00 H new ATOM 253 N GLY A 421 4.091 2.864 -5.132 1.00 0.00 N ATOM 254 CA GLY A 421 4.683 2.232 -6.297 1.00 0.00 C ATOM 255 C GLY A 421 4.561 0.722 -6.262 1.00 0.00 C ATOM 256 O GLY A 421 4.646 0.109 -5.198 1.00 0.00 O ATOM 0 H GLY A 421 4.244 2.370 -4.253 1.00 0.00 H new ATOM 0 HA2 GLY A 421 4.200 2.612 -7.197 1.00 0.00 H new ATOM 0 HA3 GLY A 421 5.736 2.507 -6.360 1.00 0.00 H new ATOM 260 N PHE A 422 4.358 0.119 -7.429 1.00 0.00 N ATOM 261 CA PHE A 422 4.221 -1.329 -7.528 1.00 0.00 C ATOM 262 C PHE A 422 4.982 -1.866 -8.737 1.00 0.00 C ATOM 263 O PHE A 422 5.455 -1.100 -9.577 1.00 0.00 O ATOM 264 CB PHE A 422 2.744 -1.717 -7.627 1.00 0.00 C ATOM 265 CG PHE A 422 1.937 -1.316 -6.426 1.00 0.00 C ATOM 266 CD1 PHE A 422 1.673 0.019 -6.167 1.00 0.00 C ATOM 267 CD2 PHE A 422 1.442 -2.274 -5.556 1.00 0.00 C ATOM 268 CE1 PHE A 422 0.931 0.391 -5.061 1.00 0.00 C ATOM 269 CE2 PHE A 422 0.699 -1.908 -4.449 1.00 0.00 C ATOM 270 CZ PHE A 422 0.443 -0.574 -4.202 1.00 0.00 C ATOM 0 H PHE A 422 4.285 0.611 -8.319 1.00 0.00 H new ATOM 0 HA PHE A 422 4.646 -1.772 -6.627 1.00 0.00 H new ATOM 0 HB2 PHE A 422 2.314 -1.254 -8.515 1.00 0.00 H new ATOM 0 HB3 PHE A 422 2.668 -2.796 -7.762 1.00 0.00 H new ATOM 0 HD1 PHE A 422 2.051 0.778 -6.836 1.00 0.00 H new ATOM 0 HD2 PHE A 422 1.639 -3.319 -5.745 1.00 0.00 H new ATOM 0 HE1 PHE A 422 0.733 1.435 -4.869 1.00 0.00 H new ATOM 0 HE2 PHE A 422 0.319 -2.665 -3.778 1.00 0.00 H new ATOM 0 HZ PHE A 422 -0.138 -0.286 -3.338 1.00 0.00 H new ATOM 280 N SER A 423 5.095 -3.188 -8.818 1.00 0.00 N ATOM 281 CA SER A 423 5.802 -3.828 -9.921 1.00 0.00 C ATOM 282 C SER A 423 4.820 -4.351 -10.965 1.00 0.00 C ATOM 283 O SER A 423 5.107 -4.344 -12.162 1.00 0.00 O ATOM 284 CB SER A 423 6.670 -4.976 -9.401 1.00 0.00 C ATOM 285 OG SER A 423 7.799 -4.485 -8.700 1.00 0.00 O ATOM 0 H SER A 423 4.706 -3.836 -8.133 1.00 0.00 H new ATOM 0 HA SER A 423 6.442 -3.082 -10.391 1.00 0.00 H new ATOM 0 HB2 SER A 423 6.079 -5.614 -8.744 1.00 0.00 H new ATOM 0 HB3 SER A 423 6.998 -5.595 -10.236 1.00 0.00 H new ATOM 0 HG SER A 423 8.336 -5.238 -8.377 1.00 0.00 H new ATOM 291 N ARG A 424 3.659 -4.804 -10.502 1.00 0.00 N ATOM 292 CA ARG A 424 2.634 -5.332 -11.394 1.00 0.00 C ATOM 293 C ARG A 424 1.459 -4.365 -11.504 1.00 0.00 C ATOM 294 O ARG A 424 1.201 -3.559 -10.610 1.00 0.00 O ATOM 295 CB ARG A 424 2.145 -6.693 -10.895 1.00 0.00 C ATOM 296 CG ARG A 424 3.189 -7.792 -11.002 1.00 0.00 C ATOM 297 CD ARG A 424 2.561 -9.171 -10.879 1.00 0.00 C ATOM 298 NE ARG A 424 3.544 -10.238 -11.047 1.00 0.00 N ATOM 299 CZ ARG A 424 4.024 -10.615 -12.227 1.00 0.00 C ATOM 300 NH1 ARG A 424 3.614 -10.016 -13.336 1.00 0.00 N ATOM 301 NH2 ARG A 424 4.917 -11.594 -12.298 1.00 0.00 N ATOM 0 H ARG A 424 3.405 -4.816 -9.514 1.00 0.00 H new ATOM 0 HA ARG A 424 3.076 -5.453 -12.383 1.00 0.00 H new ATOM 0 HB2 ARG A 424 1.834 -6.599 -9.854 1.00 0.00 H new ATOM 0 HB3 ARG A 424 1.263 -6.984 -11.466 1.00 0.00 H new ATOM 0 HG2 ARG A 424 3.707 -7.711 -11.957 1.00 0.00 H new ATOM 0 HG3 ARG A 424 3.938 -7.661 -10.221 1.00 0.00 H new ATOM 0 HD2 ARG A 424 2.086 -9.267 -9.903 1.00 0.00 H new ATOM 0 HD3 ARG A 424 1.776 -9.280 -11.628 1.00 0.00 H new ATOM 0 HE ARG A 424 3.880 -10.720 -10.213 1.00 0.00 H new ATOM 0 HH11 ARG A 424 2.928 -9.263 -13.285 1.00 0.00 H new ATOM 0 HH12 ARG A 424 3.985 -10.308 -14.240 1.00 0.00 H new ATOM 0 HH21 ARG A 424 5.235 -12.057 -11.447 1.00 0.00 H new ATOM 0 HH22 ARG A 424 5.285 -11.883 -13.204 1.00 0.00 H new ATOM 315 N PRO A 425 0.728 -4.447 -12.625 1.00 0.00 N ATOM 316 CA PRO A 425 -0.432 -3.587 -12.879 1.00 0.00 C ATOM 317 C PRO A 425 -1.610 -3.921 -11.970 1.00 0.00 C ATOM 318 O PRO A 425 -2.235 -3.030 -11.395 1.00 0.00 O ATOM 319 CB PRO A 425 -0.781 -3.884 -14.339 1.00 0.00 C ATOM 320 CG PRO A 425 -0.256 -5.256 -14.583 1.00 0.00 C ATOM 321 CD PRO A 425 0.978 -5.384 -13.733 1.00 0.00 C ATOM 0 HA PRO A 425 -0.212 -2.537 -12.685 1.00 0.00 H new ATOM 0 HB2 PRO A 425 -1.857 -3.836 -14.506 1.00 0.00 H new ATOM 0 HB3 PRO A 425 -0.322 -3.159 -15.011 1.00 0.00 H new ATOM 0 HG2 PRO A 425 -0.995 -6.010 -14.314 1.00 0.00 H new ATOM 0 HG3 PRO A 425 -0.021 -5.402 -15.637 1.00 0.00 H new ATOM 0 HD2 PRO A 425 1.114 -6.404 -13.374 1.00 0.00 H new ATOM 0 HD3 PRO A 425 1.878 -5.119 -14.288 1.00 0.00 H new ATOM 329 N ASP A 426 -1.909 -5.209 -11.846 1.00 0.00 N ATOM 330 CA ASP A 426 -3.012 -5.661 -11.006 1.00 0.00 C ATOM 331 C ASP A 426 -2.735 -5.359 -9.537 1.00 0.00 C ATOM 332 O ASP A 426 -3.646 -5.025 -8.779 1.00 0.00 O ATOM 333 CB ASP A 426 -3.245 -7.161 -11.197 1.00 0.00 C ATOM 334 CG ASP A 426 -1.968 -7.967 -11.059 1.00 0.00 C ATOM 335 OD1 ASP A 426 -1.078 -7.819 -11.922 1.00 0.00 O ATOM 336 OD2 ASP A 426 -1.860 -8.746 -10.089 1.00 0.00 O ATOM 0 H ASP A 426 -1.403 -5.959 -12.317 1.00 0.00 H new ATOM 0 HA ASP A 426 -3.910 -5.121 -11.306 1.00 0.00 H new ATOM 0 HB2 ASP A 426 -3.972 -7.509 -10.463 1.00 0.00 H new ATOM 0 HB3 ASP A 426 -3.677 -7.336 -12.182 1.00 0.00 H new ATOM 341 N HIS A 427 -1.472 -5.480 -9.141 1.00 0.00 N ATOM 342 CA HIS A 427 -1.075 -5.220 -7.762 1.00 0.00 C ATOM 343 C HIS A 427 -1.431 -3.794 -7.353 1.00 0.00 C ATOM 344 O HIS A 427 -2.072 -3.573 -6.324 1.00 0.00 O ATOM 345 CB HIS A 427 0.426 -5.453 -7.588 1.00 0.00 C ATOM 346 CG HIS A 427 0.809 -6.900 -7.560 1.00 0.00 C ATOM 347 ND1 HIS A 427 2.109 -7.338 -7.693 1.00 0.00 N ATOM 348 CD2 HIS A 427 0.052 -8.013 -7.410 1.00 0.00 C ATOM 349 CE1 HIS A 427 2.137 -8.657 -7.629 1.00 0.00 C ATOM 350 NE2 HIS A 427 0.901 -9.092 -7.457 1.00 0.00 N ATOM 0 H HIS A 427 -0.706 -5.756 -9.755 1.00 0.00 H new ATOM 0 HA HIS A 427 -1.619 -5.910 -7.118 1.00 0.00 H new ATOM 0 HB2 HIS A 427 0.958 -4.961 -8.402 1.00 0.00 H new ATOM 0 HB3 HIS A 427 0.753 -4.981 -6.662 1.00 0.00 H new ATOM 0 HD2 HIS A 427 -1.019 -8.046 -7.278 1.00 0.00 H new ATOM 0 HE1 HIS A 427 3.020 -9.275 -7.704 1.00 0.00 H new ATOM 0 HE2 HIS A 427 0.623 -10.070 -7.373 1.00 0.00 H new ATOM 358 N LEU A 428 -1.012 -2.829 -8.164 1.00 0.00 N ATOM 359 CA LEU A 428 -1.286 -1.424 -7.887 1.00 0.00 C ATOM 360 C LEU A 428 -2.787 -1.152 -7.883 1.00 0.00 C ATOM 361 O LEU A 428 -3.301 -0.461 -7.004 1.00 0.00 O ATOM 362 CB LEU A 428 -0.598 -0.535 -8.925 1.00 0.00 C ATOM 363 CG LEU A 428 -1.187 0.864 -9.107 1.00 0.00 C ATOM 364 CD1 LEU A 428 -1.085 1.658 -7.813 1.00 0.00 C ATOM 365 CD2 LEU A 428 -0.484 1.596 -10.241 1.00 0.00 C ATOM 0 H LEU A 428 -0.481 -2.994 -9.019 1.00 0.00 H new ATOM 0 HA LEU A 428 -0.890 -1.191 -6.898 1.00 0.00 H new ATOM 0 HB2 LEU A 428 0.451 -0.432 -8.648 1.00 0.00 H new ATOM 0 HB3 LEU A 428 -0.625 -1.047 -9.887 1.00 0.00 H new ATOM 0 HG LEU A 428 -2.241 0.763 -9.366 1.00 0.00 H new ATOM 0 HD11 LEU A 428 -1.509 2.651 -7.961 1.00 0.00 H new ATOM 0 HD12 LEU A 428 -1.635 1.142 -7.026 1.00 0.00 H new ATOM 0 HD13 LEU A 428 -0.038 1.750 -7.524 1.00 0.00 H new ATOM 0 HD21 LEU A 428 -0.917 2.590 -10.356 1.00 0.00 H new ATOM 0 HD22 LEU A 428 0.578 1.687 -10.012 1.00 0.00 H new ATOM 0 HD23 LEU A 428 -0.609 1.037 -11.168 1.00 0.00 H new ATOM 377 N ASN A 429 -3.485 -1.702 -8.871 1.00 0.00 N ATOM 378 CA ASN A 429 -4.928 -1.521 -8.981 1.00 0.00 C ATOM 379 C ASN A 429 -5.620 -1.849 -7.661 1.00 0.00 C ATOM 380 O ASN A 429 -6.380 -1.041 -7.129 1.00 0.00 O ATOM 381 CB ASN A 429 -5.491 -2.403 -10.097 1.00 0.00 C ATOM 382 CG ASN A 429 -4.794 -2.172 -11.424 1.00 0.00 C ATOM 383 OD1 ASN A 429 -4.522 -3.114 -12.167 1.00 0.00 O ATOM 384 ND2 ASN A 429 -4.501 -0.912 -11.726 1.00 0.00 N ATOM 0 H ASN A 429 -3.075 -2.277 -9.607 1.00 0.00 H new ATOM 0 HA ASN A 429 -5.120 -0.475 -9.222 1.00 0.00 H new ATOM 0 HB2 ASN A 429 -5.390 -3.451 -9.814 1.00 0.00 H new ATOM 0 HB3 ASN A 429 -6.557 -2.205 -10.210 1.00 0.00 H new ATOM 0 HD21 ASN A 429 -4.031 -0.694 -12.605 1.00 0.00 H new ATOM 0 HD22 ASN A 429 -4.746 -0.162 -11.079 1.00 0.00 H new ATOM 391 N GLY A 430 -5.349 -3.040 -7.137 1.00 0.00 N ATOM 392 CA GLY A 430 -5.952 -3.454 -5.884 1.00 0.00 C ATOM 393 C GLY A 430 -5.834 -2.395 -4.806 1.00 0.00 C ATOM 394 O GLY A 430 -6.777 -2.162 -4.049 1.00 0.00 O ATOM 0 H GLY A 430 -4.722 -3.726 -7.558 1.00 0.00 H new ATOM 0 HA2 GLY A 430 -7.005 -3.684 -6.049 1.00 0.00 H new ATOM 0 HA3 GLY A 430 -5.475 -4.372 -5.541 1.00 0.00 H new ATOM 398 N HIS A 431 -4.674 -1.751 -4.735 1.00 0.00 N ATOM 399 CA HIS A 431 -4.436 -0.711 -3.740 1.00 0.00 C ATOM 400 C HIS A 431 -5.360 0.482 -3.970 1.00 0.00 C ATOM 401 O HIS A 431 -5.890 1.061 -3.022 1.00 0.00 O ATOM 402 CB HIS A 431 -2.977 -0.256 -3.785 1.00 0.00 C ATOM 403 CG HIS A 431 -2.774 1.155 -3.325 1.00 0.00 C ATOM 404 ND1 HIS A 431 -2.641 1.501 -1.997 1.00 0.00 N ATOM 405 CD2 HIS A 431 -2.681 2.309 -4.025 1.00 0.00 C ATOM 406 CE1 HIS A 431 -2.476 2.809 -1.900 1.00 0.00 C ATOM 407 NE2 HIS A 431 -2.496 3.322 -3.117 1.00 0.00 N ATOM 0 H HIS A 431 -3.884 -1.931 -5.354 1.00 0.00 H new ATOM 0 HA HIS A 431 -4.648 -1.129 -2.756 1.00 0.00 H new ATOM 0 HB2 HIS A 431 -2.378 -0.922 -3.163 1.00 0.00 H new ATOM 0 HB3 HIS A 431 -2.606 -0.354 -4.805 1.00 0.00 H new ATOM 0 HD1 HIS A 431 -2.666 0.850 -1.212 1.00 0.00 H new ATOM 0 HD2 HIS A 431 -2.741 2.414 -5.098 1.00 0.00 H new ATOM 0 HE1 HIS A 431 -2.347 3.364 -0.982 1.00 0.00 H new ATOM 415 N ILE A 432 -5.547 0.843 -5.235 1.00 0.00 N ATOM 416 CA ILE A 432 -6.407 1.966 -5.589 1.00 0.00 C ATOM 417 C ILE A 432 -7.879 1.607 -5.416 1.00 0.00 C ATOM 418 O ILE A 432 -8.740 2.485 -5.358 1.00 0.00 O ATOM 419 CB ILE A 432 -6.168 2.422 -7.041 1.00 0.00 C ATOM 420 CG1 ILE A 432 -4.669 2.504 -7.333 1.00 0.00 C ATOM 421 CG2 ILE A 432 -6.837 3.766 -7.290 1.00 0.00 C ATOM 422 CD1 ILE A 432 -4.351 2.996 -8.727 1.00 0.00 C ATOM 0 H ILE A 432 -5.115 0.375 -6.031 1.00 0.00 H new ATOM 0 HA ILE A 432 -6.153 2.783 -4.914 1.00 0.00 H new ATOM 0 HB ILE A 432 -6.610 1.688 -7.715 1.00 0.00 H new ATOM 0 HG12 ILE A 432 -4.201 3.169 -6.606 1.00 0.00 H new ATOM 0 HG13 ILE A 432 -4.226 1.518 -7.195 1.00 0.00 H new ATOM 0 HG21 ILE A 432 -6.660 4.075 -8.320 1.00 0.00 H new ATOM 0 HG22 ILE A 432 -7.910 3.676 -7.118 1.00 0.00 H new ATOM 0 HG23 ILE A 432 -6.422 4.511 -6.611 1.00 0.00 H new ATOM 0 HD11 ILE A 432 -3.270 3.029 -8.864 1.00 0.00 H new ATOM 0 HD12 ILE A 432 -4.789 2.319 -9.460 1.00 0.00 H new ATOM 0 HD13 ILE A 432 -4.764 3.995 -8.863 1.00 0.00 H new ATOM 434 N LYS A 433 -8.160 0.312 -5.332 1.00 0.00 N ATOM 435 CA LYS A 433 -9.528 -0.165 -5.162 1.00 0.00 C ATOM 436 C LYS A 433 -9.745 -0.701 -3.751 1.00 0.00 C ATOM 437 O LYS A 433 -10.846 -1.129 -3.403 1.00 0.00 O ATOM 438 CB LYS A 433 -9.840 -1.257 -6.188 1.00 0.00 C ATOM 439 CG LYS A 433 -11.066 -2.084 -5.841 1.00 0.00 C ATOM 440 CD LYS A 433 -11.543 -2.899 -7.032 1.00 0.00 C ATOM 441 CE LYS A 433 -12.866 -3.591 -6.739 1.00 0.00 C ATOM 442 NZ LYS A 433 -13.190 -4.624 -7.762 1.00 0.00 N ATOM 0 H LYS A 433 -7.459 -0.427 -5.379 1.00 0.00 H new ATOM 0 HA LYS A 433 -10.203 0.676 -5.320 1.00 0.00 H new ATOM 0 HB2 LYS A 433 -9.988 -0.795 -7.164 1.00 0.00 H new ATOM 0 HB3 LYS A 433 -8.978 -1.919 -6.275 1.00 0.00 H new ATOM 0 HG2 LYS A 433 -10.833 -2.752 -5.012 1.00 0.00 H new ATOM 0 HG3 LYS A 433 -11.867 -1.426 -5.505 1.00 0.00 H new ATOM 0 HD2 LYS A 433 -11.656 -2.247 -7.899 1.00 0.00 H new ATOM 0 HD3 LYS A 433 -10.790 -3.644 -7.289 1.00 0.00 H new ATOM 0 HE2 LYS A 433 -12.822 -4.056 -5.754 1.00 0.00 H new ATOM 0 HE3 LYS A 433 -13.664 -2.850 -6.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 433 -14.098 -5.072 -7.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 433 -13.257 -4.176 -8.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 433 -12.441 -5.346 -7.776 1.00 0.00 H new ATOM 456 N GLN A 434 -8.690 -0.674 -2.943 1.00 0.00 N ATOM 457 CA GLN A 434 -8.768 -1.157 -1.569 1.00 0.00 C ATOM 458 C GLN A 434 -8.480 -0.033 -0.580 1.00 0.00 C ATOM 459 O GLN A 434 -8.930 -0.069 0.565 1.00 0.00 O ATOM 460 CB GLN A 434 -7.782 -2.307 -1.354 1.00 0.00 C ATOM 461 CG GLN A 434 -7.767 -2.837 0.071 1.00 0.00 C ATOM 462 CD GLN A 434 -9.135 -3.295 0.538 1.00 0.00 C ATOM 463 OE1 GLN A 434 -9.717 -4.222 -0.026 1.00 0.00 O ATOM 464 NE2 GLN A 434 -9.655 -2.646 1.573 1.00 0.00 N ATOM 0 H GLN A 434 -7.772 -0.323 -3.216 1.00 0.00 H new ATOM 0 HA GLN A 434 -9.781 -1.519 -1.394 1.00 0.00 H new ATOM 0 HB2 GLN A 434 -8.033 -3.122 -2.033 1.00 0.00 H new ATOM 0 HB3 GLN A 434 -6.780 -1.969 -1.618 1.00 0.00 H new ATOM 0 HG2 GLN A 434 -7.067 -3.670 0.137 1.00 0.00 H new ATOM 0 HG3 GLN A 434 -7.401 -2.059 0.740 1.00 0.00 H new ATOM 0 HE21 GLN A 434 -9.137 -1.884 2.010 1.00 0.00 H new ATOM 0 HE22 GLN A 434 -10.573 -2.910 1.932 1.00 0.00 H new ATOM 473 N VAL A 435 -7.725 0.965 -1.029 1.00 0.00 N ATOM 474 CA VAL A 435 -7.377 2.101 -0.184 1.00 0.00 C ATOM 475 C VAL A 435 -7.968 3.395 -0.732 1.00 0.00 C ATOM 476 O VAL A 435 -8.435 4.246 0.026 1.00 0.00 O ATOM 477 CB VAL A 435 -5.850 2.260 -0.058 1.00 0.00 C ATOM 478 CG1 VAL A 435 -5.507 3.312 0.985 1.00 0.00 C ATOM 479 CG2 VAL A 435 -5.203 0.926 0.286 1.00 0.00 C ATOM 0 H VAL A 435 -7.343 1.010 -1.974 1.00 0.00 H new ATOM 0 HA VAL A 435 -7.797 1.902 0.802 1.00 0.00 H new ATOM 0 HB VAL A 435 -5.456 2.593 -1.018 1.00 0.00 H new ATOM 0 HG11 VAL A 435 -4.424 3.410 1.060 1.00 0.00 H new ATOM 0 HG12 VAL A 435 -5.939 4.269 0.692 1.00 0.00 H new ATOM 0 HG13 VAL A 435 -5.912 3.012 1.951 1.00 0.00 H new ATOM 0 HG21 VAL A 435 -4.124 1.056 0.371 1.00 0.00 H new ATOM 0 HG22 VAL A 435 -5.601 0.562 1.233 1.00 0.00 H new ATOM 0 HG23 VAL A 435 -5.420 0.203 -0.500 1.00 0.00 H new ATOM 489 N HIS A 436 -7.945 3.537 -2.053 1.00 0.00 N ATOM 490 CA HIS A 436 -8.479 4.728 -2.703 1.00 0.00 C ATOM 491 C HIS A 436 -9.920 4.502 -3.152 1.00 0.00 C ATOM 492 O HIS A 436 -10.463 5.272 -3.945 1.00 0.00 O ATOM 493 CB HIS A 436 -7.614 5.112 -3.904 1.00 0.00 C ATOM 494 CG HIS A 436 -6.250 5.602 -3.526 1.00 0.00 C ATOM 495 ND1 HIS A 436 -6.041 6.660 -2.667 1.00 0.00 N ATOM 496 CD2 HIS A 436 -5.021 5.171 -3.895 1.00 0.00 C ATOM 497 CE1 HIS A 436 -4.743 6.860 -2.525 1.00 0.00 C ATOM 498 NE2 HIS A 436 -4.102 5.969 -3.260 1.00 0.00 N ATOM 0 H HIS A 436 -7.562 2.842 -2.694 1.00 0.00 H new ATOM 0 HA HIS A 436 -8.465 5.543 -1.979 1.00 0.00 H new ATOM 0 HB2 HIS A 436 -7.512 4.247 -4.559 1.00 0.00 H new ATOM 0 HB3 HIS A 436 -8.124 5.887 -4.476 1.00 0.00 H new ATOM 0 HD1 HIS A 436 -6.774 7.204 -2.212 1.00 0.00 H new ATOM 0 HD2 HIS A 436 -4.804 4.352 -4.564 1.00 0.00 H new ATOM 0 HE1 HIS A 436 -4.284 7.622 -1.912 1.00 0.00 H new