USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=10 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 -147:sc= -1.41 USER MOD Set 1.2: A 418 CYS SG : rot -100:sc= -0.257 USER MOD Set 1.3: A 431 HIS : no HE2:sc= -1.24 X(o=-5,f=-5) USER MOD Set 1.4: A 436 HIS : no HE2:sc= -2.08! C(o=-5!,f=-11!) USER MOD Single : A 413 TYR OH : rot 180:sc= 0 USER MOD Single : A 416 GLN : amide:sc= 1.13 K(o=1.1,f=0) USER MOD Single : A 417 SER OG : rot 180:sc= 0 USER MOD Single : A 420 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0664) USER MOD Single : A 423 SER OG : rot 180:sc= 0 USER MOD Single : A 427 HIS : no HD1:sc= -3.18 X(o=-3.2,f=-3.3!) USER MOD Single : A 429 ASN :FLIP amide:sc=-0.000745 F(o=-0.8,f=-0.00074) USER MOD Single : A 433 LYS NZ :NH3+ 149:sc= -1.41 (180deg=-3.16!) USER MOD Single : A 434 GLN : amide:sc= -0.0217 X(o=-0.022,f=0.21) USER MOD ----------------------------------------------------------------- ATOM 122 N PRO A 412 7.953 0.984 -11.288 1.00 0.00 N ATOM 123 CA PRO A 412 7.538 2.043 -12.212 1.00 0.00 C ATOM 124 C PRO A 412 6.096 2.482 -11.982 1.00 0.00 C ATOM 125 O PRO A 412 5.807 3.676 -11.891 1.00 0.00 O ATOM 126 CB PRO A 412 7.684 1.390 -13.589 1.00 0.00 C ATOM 127 CG PRO A 412 7.546 -0.071 -13.332 1.00 0.00 C ATOM 128 CD PRO A 412 8.134 -0.309 -11.969 1.00 0.00 C ATOM 0 HA PRO A 412 8.134 2.947 -12.088 1.00 0.00 H new ATOM 0 HB2 PRO A 412 6.918 1.745 -14.279 1.00 0.00 H new ATOM 0 HB3 PRO A 412 8.650 1.624 -14.038 1.00 0.00 H new ATOM 0 HG2 PRO A 412 6.500 -0.376 -13.364 1.00 0.00 H new ATOM 0 HG3 PRO A 412 8.071 -0.652 -14.090 1.00 0.00 H new ATOM 0 HD2 PRO A 412 7.620 -1.115 -11.445 1.00 0.00 H new ATOM 0 HD3 PRO A 412 9.186 -0.588 -12.028 1.00 0.00 H new ATOM 136 N TYR A 413 5.195 1.511 -11.887 1.00 0.00 N ATOM 137 CA TYR A 413 3.782 1.798 -11.669 1.00 0.00 C ATOM 138 C TYR A 413 3.576 2.555 -10.360 1.00 0.00 C ATOM 139 O TYR A 413 3.411 1.951 -9.300 1.00 0.00 O ATOM 140 CB TYR A 413 2.973 0.500 -11.652 1.00 0.00 C ATOM 141 CG TYR A 413 2.934 -0.206 -12.989 1.00 0.00 C ATOM 142 CD1 TYR A 413 3.714 0.232 -14.052 1.00 0.00 C ATOM 143 CD2 TYR A 413 2.117 -1.313 -13.188 1.00 0.00 C ATOM 144 CE1 TYR A 413 3.681 -0.409 -15.275 1.00 0.00 C ATOM 145 CE2 TYR A 413 2.079 -1.962 -14.407 1.00 0.00 C ATOM 146 CZ TYR A 413 2.862 -1.506 -15.447 1.00 0.00 C ATOM 147 OH TYR A 413 2.827 -2.149 -16.664 1.00 0.00 O ATOM 0 H TYR A 413 5.418 0.518 -11.957 1.00 0.00 H new ATOM 0 HA TYR A 413 3.434 2.425 -12.490 1.00 0.00 H new ATOM 0 HB2 TYR A 413 3.397 -0.173 -10.907 1.00 0.00 H new ATOM 0 HB3 TYR A 413 1.953 0.721 -11.337 1.00 0.00 H new ATOM 0 HD1 TYR A 413 4.358 1.089 -13.920 1.00 0.00 H new ATOM 0 HD2 TYR A 413 1.502 -1.672 -12.376 1.00 0.00 H new ATOM 0 HE1 TYR A 413 4.292 -0.054 -16.091 1.00 0.00 H new ATOM 0 HE2 TYR A 413 1.440 -2.822 -14.545 1.00 0.00 H new ATOM 0 HH TYR A 413 2.201 -2.902 -16.618 1.00 0.00 H new ATOM 157 N ILE A 414 3.586 3.881 -10.444 1.00 0.00 N ATOM 158 CA ILE A 414 3.398 4.722 -9.268 1.00 0.00 C ATOM 159 C ILE A 414 1.955 5.202 -9.160 1.00 0.00 C ATOM 160 O ILE A 414 1.417 5.803 -10.091 1.00 0.00 O ATOM 161 CB ILE A 414 4.333 5.945 -9.296 1.00 0.00 C ATOM 162 CG1 ILE A 414 5.796 5.498 -9.269 1.00 0.00 C ATOM 163 CG2 ILE A 414 4.034 6.868 -8.124 1.00 0.00 C ATOM 164 CD1 ILE A 414 6.084 4.438 -8.229 1.00 0.00 C ATOM 0 H ILE A 414 3.722 4.396 -11.314 1.00 0.00 H new ATOM 0 HA ILE A 414 3.640 4.109 -8.400 1.00 0.00 H new ATOM 0 HB ILE A 414 4.158 6.495 -10.221 1.00 0.00 H new ATOM 0 HG12 ILE A 414 6.069 5.115 -10.252 1.00 0.00 H new ATOM 0 HG13 ILE A 414 6.429 6.365 -9.078 1.00 0.00 H new ATOM 0 HG21 ILE A 414 4.703 7.728 -8.158 1.00 0.00 H new ATOM 0 HG22 ILE A 414 3.001 7.210 -8.185 1.00 0.00 H new ATOM 0 HG23 ILE A 414 4.183 6.329 -7.189 1.00 0.00 H new ATOM 0 HD11 ILE A 414 7.140 4.169 -8.266 1.00 0.00 H new ATOM 0 HD12 ILE A 414 5.843 4.825 -7.239 1.00 0.00 H new ATOM 0 HD13 ILE A 414 5.477 3.555 -8.431 1.00 0.00 H new ATOM 176 N CYS A 415 1.332 4.933 -8.018 1.00 0.00 N ATOM 177 CA CYS A 415 -0.049 5.337 -7.786 1.00 0.00 C ATOM 178 C CYS A 415 -0.248 6.812 -8.125 1.00 0.00 C ATOM 179 O CYS A 415 0.484 7.674 -7.640 1.00 0.00 O ATOM 180 CB CYS A 415 -0.440 5.081 -6.329 1.00 0.00 C ATOM 181 SG CYS A 415 -2.231 5.175 -6.012 1.00 0.00 S ATOM 0 H CYS A 415 1.762 4.436 -7.238 1.00 0.00 H new ATOM 0 HA CYS A 415 -0.689 4.742 -8.437 1.00 0.00 H new ATOM 0 HB2 CYS A 415 -0.081 4.094 -6.036 1.00 0.00 H new ATOM 0 HB3 CYS A 415 0.069 5.807 -5.695 1.00 0.00 H new ATOM 0 HG CYS A 415 -2.436 5.635 -4.814 1.00 0.00 H new ATOM 186 N GLN A 416 -1.244 7.092 -8.959 1.00 0.00 N ATOM 187 CA GLN A 416 -1.539 8.462 -9.363 1.00 0.00 C ATOM 188 C GLN A 416 -2.520 9.115 -8.396 1.00 0.00 C ATOM 189 O GLN A 416 -3.187 10.092 -8.738 1.00 0.00 O ATOM 190 CB GLN A 416 -2.110 8.485 -10.782 1.00 0.00 C ATOM 191 CG GLN A 416 -1.236 7.773 -11.802 1.00 0.00 C ATOM 192 CD GLN A 416 0.014 8.557 -12.148 1.00 0.00 C ATOM 193 OE1 GLN A 416 -0.059 9.643 -12.724 1.00 0.00 O ATOM 194 NE2 GLN A 416 1.172 8.010 -11.797 1.00 0.00 N ATOM 0 H GLN A 416 -1.860 6.389 -9.368 1.00 0.00 H new ATOM 0 HA GLN A 416 -0.608 9.029 -9.344 1.00 0.00 H new ATOM 0 HB2 GLN A 416 -3.097 8.022 -10.775 1.00 0.00 H new ATOM 0 HB3 GLN A 416 -2.246 9.521 -11.093 1.00 0.00 H new ATOM 0 HG2 GLN A 416 -0.951 6.796 -11.412 1.00 0.00 H new ATOM 0 HG3 GLN A 416 -1.813 7.598 -12.710 1.00 0.00 H new ATOM 0 HE21 GLN A 416 1.186 7.108 -11.321 1.00 0.00 H new ATOM 0 HE22 GLN A 416 2.047 8.492 -12.003 1.00 0.00 H new ATOM 203 N SER A 417 -2.605 8.569 -7.187 1.00 0.00 N ATOM 204 CA SER A 417 -3.508 9.097 -6.172 1.00 0.00 C ATOM 205 C SER A 417 -2.728 9.618 -4.968 1.00 0.00 C ATOM 206 O SER A 417 -3.003 10.704 -4.458 1.00 0.00 O ATOM 207 CB SER A 417 -4.495 8.016 -5.725 1.00 0.00 C ATOM 208 OG SER A 417 -5.663 8.029 -6.527 1.00 0.00 O ATOM 0 H SER A 417 -2.059 7.761 -6.887 1.00 0.00 H new ATOM 0 HA SER A 417 -4.062 9.927 -6.611 1.00 0.00 H new ATOM 0 HB2 SER A 417 -4.019 7.037 -5.786 1.00 0.00 H new ATOM 0 HB3 SER A 417 -4.765 8.175 -4.681 1.00 0.00 H new ATOM 0 HG SER A 417 -6.277 7.328 -6.222 1.00 0.00 H new ATOM 214 N CYS A 418 -1.753 8.834 -4.519 1.00 0.00 N ATOM 215 CA CYS A 418 -0.932 9.214 -3.376 1.00 0.00 C ATOM 216 C CYS A 418 0.540 9.297 -3.768 1.00 0.00 C ATOM 217 O CYS A 418 1.230 10.258 -3.430 1.00 0.00 O ATOM 218 CB CYS A 418 -1.112 8.210 -2.236 1.00 0.00 C ATOM 219 SG CYS A 418 -0.793 6.480 -2.712 1.00 0.00 S ATOM 0 H CYS A 418 -1.513 7.932 -4.930 1.00 0.00 H new ATOM 0 HA CYS A 418 -1.256 10.198 -3.038 1.00 0.00 H new ATOM 0 HB2 CYS A 418 -0.443 8.480 -1.419 1.00 0.00 H new ATOM 0 HB3 CYS A 418 -2.130 8.289 -1.854 1.00 0.00 H new ATOM 0 HG CYS A 418 -1.923 5.872 -2.921 1.00 0.00 H new ATOM 224 N GLY A 419 1.015 8.281 -4.483 1.00 0.00 N ATOM 225 CA GLY A 419 2.402 8.259 -4.909 1.00 0.00 C ATOM 226 C GLY A 419 3.045 6.899 -4.717 1.00 0.00 C ATOM 227 O GLY A 419 4.219 6.709 -5.036 1.00 0.00 O ATOM 0 H GLY A 419 0.464 7.474 -4.774 1.00 0.00 H new ATOM 0 HA2 GLY A 419 2.461 8.540 -5.960 1.00 0.00 H new ATOM 0 HA3 GLY A 419 2.963 9.006 -4.348 1.00 0.00 H new ATOM 231 N LYS A 420 2.276 5.951 -4.193 1.00 0.00 N ATOM 232 CA LYS A 420 2.776 4.602 -3.958 1.00 0.00 C ATOM 233 C LYS A 420 3.431 4.038 -5.215 1.00 0.00 C ATOM 234 O LYS A 420 3.423 4.673 -6.269 1.00 0.00 O ATOM 235 CB LYS A 420 1.637 3.685 -3.507 1.00 0.00 C ATOM 236 CG LYS A 420 1.409 3.691 -2.006 1.00 0.00 C ATOM 237 CD LYS A 420 0.837 2.369 -1.523 1.00 0.00 C ATOM 238 CE LYS A 420 0.420 2.442 -0.062 1.00 0.00 C ATOM 239 NZ LYS A 420 1.573 2.747 0.829 1.00 0.00 N ATOM 0 H LYS A 420 1.303 6.092 -3.923 1.00 0.00 H new ATOM 0 HA LYS A 420 3.527 4.652 -3.170 1.00 0.00 H new ATOM 0 HB2 LYS A 420 0.717 3.989 -4.007 1.00 0.00 H new ATOM 0 HB3 LYS A 420 1.853 2.666 -3.829 1.00 0.00 H new ATOM 0 HG2 LYS A 420 2.351 3.889 -1.495 1.00 0.00 H new ATOM 0 HG3 LYS A 420 0.728 4.501 -1.744 1.00 0.00 H new ATOM 0 HD2 LYS A 420 -0.024 2.099 -2.135 1.00 0.00 H new ATOM 0 HD3 LYS A 420 1.580 1.582 -1.652 1.00 0.00 H new ATOM 0 HE2 LYS A 420 -0.345 3.208 0.059 1.00 0.00 H new ATOM 0 HE3 LYS A 420 -0.028 1.494 0.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 420 1.269 2.688 1.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 420 2.335 2.060 0.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 420 1.921 3.707 0.630 1.00 0.00 H new ATOM 253 N GLY A 421 3.995 2.840 -5.096 1.00 0.00 N ATOM 254 CA GLY A 421 4.645 2.210 -6.231 1.00 0.00 C ATOM 255 C GLY A 421 4.483 0.703 -6.229 1.00 0.00 C ATOM 256 O GLY A 421 4.444 0.077 -5.169 1.00 0.00 O ATOM 0 H GLY A 421 4.014 2.294 -4.234 1.00 0.00 H new ATOM 0 HA2 GLY A 421 4.231 2.616 -7.154 1.00 0.00 H new ATOM 0 HA3 GLY A 421 5.706 2.458 -6.222 1.00 0.00 H new ATOM 260 N PHE A 422 4.386 0.118 -7.418 1.00 0.00 N ATOM 261 CA PHE A 422 4.224 -1.325 -7.549 1.00 0.00 C ATOM 262 C PHE A 422 5.007 -1.854 -8.747 1.00 0.00 C ATOM 263 O PHE A 422 5.668 -1.093 -9.455 1.00 0.00 O ATOM 264 CB PHE A 422 2.743 -1.683 -7.696 1.00 0.00 C ATOM 265 CG PHE A 422 1.901 -1.235 -6.536 1.00 0.00 C ATOM 266 CD1 PHE A 422 1.655 0.111 -6.319 1.00 0.00 C ATOM 267 CD2 PHE A 422 1.355 -2.161 -5.661 1.00 0.00 C ATOM 268 CE1 PHE A 422 0.881 0.525 -5.252 1.00 0.00 C ATOM 269 CE2 PHE A 422 0.579 -1.753 -4.592 1.00 0.00 C ATOM 270 CZ PHE A 422 0.341 -0.408 -4.388 1.00 0.00 C ATOM 0 H PHE A 422 4.417 0.621 -8.305 1.00 0.00 H new ATOM 0 HA PHE A 422 4.616 -1.792 -6.646 1.00 0.00 H new ATOM 0 HB2 PHE A 422 2.357 -1.232 -8.610 1.00 0.00 H new ATOM 0 HB3 PHE A 422 2.648 -2.763 -7.808 1.00 0.00 H new ATOM 0 HD1 PHE A 422 2.073 0.845 -6.992 1.00 0.00 H new ATOM 0 HD2 PHE A 422 1.538 -3.214 -5.816 1.00 0.00 H new ATOM 0 HE1 PHE A 422 0.698 1.578 -5.093 1.00 0.00 H new ATOM 0 HE2 PHE A 422 0.160 -2.485 -3.918 1.00 0.00 H new ATOM 0 HZ PHE A 422 -0.266 -0.086 -3.555 1.00 0.00 H new ATOM 280 N SER A 423 4.928 -3.162 -8.968 1.00 0.00 N ATOM 281 CA SER A 423 5.633 -3.794 -10.077 1.00 0.00 C ATOM 282 C SER A 423 4.650 -4.282 -11.137 1.00 0.00 C ATOM 283 O SER A 423 4.947 -4.257 -12.332 1.00 0.00 O ATOM 284 CB SER A 423 6.478 -4.965 -9.571 1.00 0.00 C ATOM 285 OG SER A 423 7.628 -4.504 -8.883 1.00 0.00 O ATOM 0 H SER A 423 4.383 -3.805 -8.394 1.00 0.00 H new ATOM 0 HA SER A 423 6.289 -3.051 -10.529 1.00 0.00 H new ATOM 0 HB2 SER A 423 5.880 -5.590 -8.908 1.00 0.00 H new ATOM 0 HB3 SER A 423 6.779 -5.590 -10.412 1.00 0.00 H new ATOM 0 HG SER A 423 8.150 -5.271 -8.568 1.00 0.00 H new ATOM 291 N ARG A 424 3.480 -4.726 -10.691 1.00 0.00 N ATOM 292 CA ARG A 424 2.453 -5.221 -11.600 1.00 0.00 C ATOM 293 C ARG A 424 1.255 -4.276 -11.634 1.00 0.00 C ATOM 294 O ARG A 424 0.989 -3.538 -10.685 1.00 0.00 O ATOM 295 CB ARG A 424 2.001 -6.620 -11.180 1.00 0.00 C ATOM 296 CG ARG A 424 3.081 -7.680 -11.331 1.00 0.00 C ATOM 297 CD ARG A 424 2.491 -9.082 -11.315 1.00 0.00 C ATOM 298 NE ARG A 424 3.495 -10.101 -11.609 1.00 0.00 N ATOM 299 CZ ARG A 424 3.918 -10.383 -12.836 1.00 0.00 C ATOM 300 NH1 ARG A 424 3.428 -9.726 -13.878 1.00 0.00 N ATOM 301 NH2 ARG A 424 4.835 -11.325 -13.023 1.00 0.00 N ATOM 0 H ARG A 424 3.219 -4.753 -9.705 1.00 0.00 H new ATOM 0 HA ARG A 424 2.883 -5.271 -12.600 1.00 0.00 H new ATOM 0 HB2 ARG A 424 1.675 -6.591 -10.140 1.00 0.00 H new ATOM 0 HB3 ARG A 424 1.136 -6.908 -11.777 1.00 0.00 H new ATOM 0 HG2 ARG A 424 3.620 -7.521 -12.265 1.00 0.00 H new ATOM 0 HG3 ARG A 424 3.806 -7.580 -10.523 1.00 0.00 H new ATOM 0 HD2 ARG A 424 2.050 -9.279 -10.338 1.00 0.00 H new ATOM 0 HD3 ARG A 424 1.685 -9.145 -12.047 1.00 0.00 H new ATOM 0 HE ARG A 424 3.893 -10.625 -10.829 1.00 0.00 H new ATOM 0 HH11 ARG A 424 2.724 -9.001 -13.739 1.00 0.00 H new ATOM 0 HH12 ARG A 424 3.755 -9.945 -14.819 1.00 0.00 H new ATOM 0 HH21 ARG A 424 5.215 -11.833 -12.224 1.00 0.00 H new ATOM 0 HH22 ARG A 424 5.159 -11.541 -13.966 1.00 0.00 H new ATOM 315 N PRO A 425 0.515 -4.299 -12.752 1.00 0.00 N ATOM 316 CA PRO A 425 -0.667 -3.451 -12.936 1.00 0.00 C ATOM 317 C PRO A 425 -1.828 -3.872 -12.041 1.00 0.00 C ATOM 318 O PRO A 425 -2.606 -3.035 -11.583 1.00 0.00 O ATOM 319 CB PRO A 425 -1.025 -3.657 -14.410 1.00 0.00 C ATOM 320 CG PRO A 425 -0.472 -4.997 -14.750 1.00 0.00 C ATOM 321 CD PRO A 425 0.774 -5.154 -13.922 1.00 0.00 C ATOM 0 HA PRO A 425 -0.468 -2.412 -12.673 1.00 0.00 H new ATOM 0 HB2 PRO A 425 -2.104 -3.623 -14.564 1.00 0.00 H new ATOM 0 HB3 PRO A 425 -0.589 -2.878 -15.036 1.00 0.00 H new ATOM 0 HG2 PRO A 425 -1.191 -5.784 -14.525 1.00 0.00 H new ATOM 0 HG3 PRO A 425 -0.245 -5.067 -15.814 1.00 0.00 H new ATOM 0 HD2 PRO A 425 0.936 -6.192 -13.633 1.00 0.00 H new ATOM 0 HD3 PRO A 425 1.662 -4.832 -14.466 1.00 0.00 H new ATOM 329 N ASP A 426 -1.937 -5.173 -11.796 1.00 0.00 N ATOM 330 CA ASP A 426 -3.003 -5.705 -10.955 1.00 0.00 C ATOM 331 C ASP A 426 -2.709 -5.451 -9.479 1.00 0.00 C ATOM 332 O ASP A 426 -3.623 -5.268 -8.676 1.00 0.00 O ATOM 333 CB ASP A 426 -3.177 -7.204 -11.202 1.00 0.00 C ATOM 334 CG ASP A 426 -1.986 -8.012 -10.725 1.00 0.00 C ATOM 335 OD1 ASP A 426 -0.840 -7.572 -10.956 1.00 0.00 O ATOM 336 OD2 ASP A 426 -2.199 -9.084 -10.121 1.00 0.00 O ATOM 0 H ASP A 426 -1.301 -5.878 -12.168 1.00 0.00 H new ATOM 0 HA ASP A 426 -3.928 -5.192 -11.216 1.00 0.00 H new ATOM 0 HB2 ASP A 426 -4.076 -7.551 -10.692 1.00 0.00 H new ATOM 0 HB3 ASP A 426 -3.327 -7.379 -12.267 1.00 0.00 H new ATOM 341 N HIS A 427 -1.426 -5.443 -9.130 1.00 0.00 N ATOM 342 CA HIS A 427 -1.011 -5.212 -7.751 1.00 0.00 C ATOM 343 C HIS A 427 -1.361 -3.795 -7.308 1.00 0.00 C ATOM 344 O HIS A 427 -1.982 -3.595 -6.263 1.00 0.00 O ATOM 345 CB HIS A 427 0.492 -5.449 -7.602 1.00 0.00 C ATOM 346 CG HIS A 427 0.880 -6.894 -7.668 1.00 0.00 C ATOM 347 ND1 HIS A 427 2.157 -7.318 -7.973 1.00 0.00 N ATOM 348 CD2 HIS A 427 0.152 -8.017 -7.463 1.00 0.00 C ATOM 349 CE1 HIS A 427 2.196 -8.638 -7.955 1.00 0.00 C ATOM 350 NE2 HIS A 427 0.992 -9.087 -7.648 1.00 0.00 N ATOM 0 H HIS A 427 -0.657 -5.594 -9.783 1.00 0.00 H new ATOM 0 HA HIS A 427 -1.547 -5.915 -7.114 1.00 0.00 H new ATOM 0 HB2 HIS A 427 1.017 -4.904 -8.387 1.00 0.00 H new ATOM 0 HB3 HIS A 427 0.824 -5.035 -6.650 1.00 0.00 H new ATOM 0 HD2 HIS A 427 -0.895 -8.063 -7.202 1.00 0.00 H new ATOM 0 HE1 HIS A 427 3.065 -9.247 -8.157 1.00 0.00 H new ATOM 0 HE2 HIS A 427 0.729 -10.069 -7.562 1.00 0.00 H new ATOM 358 N LEU A 428 -0.958 -2.814 -8.109 1.00 0.00 N ATOM 359 CA LEU A 428 -1.229 -1.414 -7.799 1.00 0.00 C ATOM 360 C LEU A 428 -2.728 -1.135 -7.807 1.00 0.00 C ATOM 361 O LEU A 428 -3.246 -0.449 -6.927 1.00 0.00 O ATOM 362 CB LEU A 428 -0.523 -0.503 -8.806 1.00 0.00 C ATOM 363 CG LEU A 428 -1.078 0.916 -8.930 1.00 0.00 C ATOM 364 CD1 LEU A 428 -0.890 1.678 -7.628 1.00 0.00 C ATOM 365 CD2 LEU A 428 -0.408 1.651 -10.082 1.00 0.00 C ATOM 0 H LEU A 428 -0.443 -2.962 -8.977 1.00 0.00 H new ATOM 0 HA LEU A 428 -0.845 -1.207 -6.800 1.00 0.00 H new ATOM 0 HB2 LEU A 428 0.530 -0.437 -8.531 1.00 0.00 H new ATOM 0 HB3 LEU A 428 -0.567 -0.976 -9.787 1.00 0.00 H new ATOM 0 HG LEU A 428 -2.146 0.852 -9.138 1.00 0.00 H new ATOM 0 HD11 LEU A 428 -1.291 2.686 -7.735 1.00 0.00 H new ATOM 0 HD12 LEU A 428 -1.416 1.162 -6.825 1.00 0.00 H new ATOM 0 HD13 LEU A 428 0.172 1.734 -7.389 1.00 0.00 H new ATOM 0 HD21 LEU A 428 -0.815 2.659 -10.156 1.00 0.00 H new ATOM 0 HD22 LEU A 428 0.666 1.705 -9.903 1.00 0.00 H new ATOM 0 HD23 LEU A 428 -0.594 1.115 -11.013 1.00 0.00 H new ATOM 377 N ASN A 429 -3.420 -1.672 -8.806 1.00 0.00 N ATOM 378 CA ASN A 429 -4.861 -1.482 -8.927 1.00 0.00 C ATOM 379 C ASN A 429 -5.569 -1.845 -7.626 1.00 0.00 C ATOM 380 O ASN A 429 -6.374 -1.072 -7.109 1.00 0.00 O ATOM 381 CB ASN A 429 -5.413 -2.330 -10.075 1.00 0.00 C ATOM 382 CG ASN A 429 -5.388 -1.594 -11.401 1.00 0.00 C ATOM 383 OD1 ASN A 429 -4.417 -0.703 -11.565 1.00 0.00 O flip ATOM 384 ND2 ASN A 429 -6.231 -1.825 -12.268 1.00 0.00 N flip ATOM 0 H ASN A 429 -3.006 -2.242 -9.544 1.00 0.00 H new ATOM 0 HA ASN A 429 -5.047 -0.429 -9.139 1.00 0.00 H new ATOM 0 HB2 ASN A 429 -4.829 -3.246 -10.160 1.00 0.00 H new ATOM 0 HB3 ASN A 429 -6.437 -2.625 -9.846 1.00 0.00 H new ATOM 0 HD21 ASN A 429 -6.960 -2.518 -12.099 1.00 0.00 H new ATOM 0 HD22 ASN A 429 -6.201 -1.323 -13.155 1.00 0.00 H new ATOM 391 N GLY A 430 -5.261 -3.027 -7.101 1.00 0.00 N ATOM 392 CA GLY A 430 -5.876 -3.472 -5.864 1.00 0.00 C ATOM 393 C GLY A 430 -5.760 -2.444 -4.756 1.00 0.00 C ATOM 394 O GLY A 430 -6.698 -2.244 -3.984 1.00 0.00 O ATOM 0 H GLY A 430 -4.597 -3.684 -7.510 1.00 0.00 H new ATOM 0 HA2 GLY A 430 -6.929 -3.691 -6.043 1.00 0.00 H new ATOM 0 HA3 GLY A 430 -5.407 -4.402 -5.543 1.00 0.00 H new ATOM 398 N HIS A 431 -4.605 -1.792 -4.675 1.00 0.00 N ATOM 399 CA HIS A 431 -4.369 -0.779 -3.652 1.00 0.00 C ATOM 400 C HIS A 431 -5.281 0.426 -3.859 1.00 0.00 C ATOM 401 O HIS A 431 -5.814 0.985 -2.900 1.00 0.00 O ATOM 402 CB HIS A 431 -2.906 -0.335 -3.673 1.00 0.00 C ATOM 403 CG HIS A 431 -2.700 1.071 -3.199 1.00 0.00 C ATOM 404 ND1 HIS A 431 -2.624 1.413 -1.865 1.00 0.00 N ATOM 405 CD2 HIS A 431 -2.553 2.226 -3.890 1.00 0.00 C ATOM 406 CE1 HIS A 431 -2.441 2.716 -1.757 1.00 0.00 C ATOM 407 NE2 HIS A 431 -2.393 3.233 -2.971 1.00 0.00 N ATOM 0 H HIS A 431 -3.818 -1.947 -5.305 1.00 0.00 H new ATOM 0 HA HIS A 431 -4.594 -1.220 -2.681 1.00 0.00 H new ATOM 0 HB2 HIS A 431 -2.321 -1.010 -3.048 1.00 0.00 H new ATOM 0 HB3 HIS A 431 -2.521 -0.427 -4.689 1.00 0.00 H new ATOM 0 HD1 HIS A 431 -2.698 0.761 -1.084 1.00 0.00 H new ATOM 0 HD2 HIS A 431 -2.560 2.335 -4.964 1.00 0.00 H new ATOM 0 HE1 HIS A 431 -2.347 3.266 -0.832 1.00 0.00 H new ATOM 415 N ILE A 432 -5.457 0.820 -5.116 1.00 0.00 N ATOM 416 CA ILE A 432 -6.305 1.958 -5.448 1.00 0.00 C ATOM 417 C ILE A 432 -7.779 1.623 -5.243 1.00 0.00 C ATOM 418 O ILE A 432 -8.611 2.513 -5.066 1.00 0.00 O ATOM 419 CB ILE A 432 -6.091 2.414 -6.903 1.00 0.00 C ATOM 420 CG1 ILE A 432 -4.597 2.537 -7.207 1.00 0.00 C ATOM 421 CG2 ILE A 432 -6.798 3.738 -7.152 1.00 0.00 C ATOM 422 CD1 ILE A 432 -4.304 3.143 -8.562 1.00 0.00 C ATOM 0 H ILE A 432 -5.024 0.368 -5.921 1.00 0.00 H new ATOM 0 HA ILE A 432 -6.022 2.769 -4.777 1.00 0.00 H new ATOM 0 HB ILE A 432 -6.518 1.665 -7.570 1.00 0.00 H new ATOM 0 HG12 ILE A 432 -4.127 3.147 -6.436 1.00 0.00 H new ATOM 0 HG13 ILE A 432 -4.141 1.548 -7.154 1.00 0.00 H new ATOM 0 HG21 ILE A 432 -6.638 4.048 -8.185 1.00 0.00 H new ATOM 0 HG22 ILE A 432 -7.866 3.620 -6.970 1.00 0.00 H new ATOM 0 HG23 ILE A 432 -6.397 4.497 -6.480 1.00 0.00 H new ATOM 0 HD11 ILE A 432 -3.226 3.200 -8.710 1.00 0.00 H new ATOM 0 HD12 ILE A 432 -4.745 2.522 -9.341 1.00 0.00 H new ATOM 0 HD13 ILE A 432 -4.730 4.145 -8.612 1.00 0.00 H new ATOM 434 N LYS A 433 -8.095 0.333 -5.268 1.00 0.00 N ATOM 435 CA LYS A 433 -9.468 -0.123 -5.082 1.00 0.00 C ATOM 436 C LYS A 433 -9.693 -0.606 -3.653 1.00 0.00 C ATOM 437 O LYS A 433 -10.797 -1.013 -3.293 1.00 0.00 O ATOM 438 CB LYS A 433 -9.792 -1.247 -6.069 1.00 0.00 C ATOM 439 CG LYS A 433 -11.046 -2.027 -5.712 1.00 0.00 C ATOM 440 CD LYS A 433 -11.542 -2.852 -6.887 1.00 0.00 C ATOM 441 CE LYS A 433 -12.368 -2.012 -7.850 1.00 0.00 C ATOM 442 NZ LYS A 433 -11.509 -1.161 -8.719 1.00 0.00 N ATOM 0 H LYS A 433 -7.419 -0.416 -5.415 1.00 0.00 H new ATOM 0 HA LYS A 433 -10.133 0.720 -5.270 1.00 0.00 H new ATOM 0 HB2 LYS A 433 -9.910 -0.821 -7.065 1.00 0.00 H new ATOM 0 HB3 LYS A 433 -8.947 -1.934 -6.114 1.00 0.00 H new ATOM 0 HG2 LYS A 433 -10.839 -2.683 -4.867 1.00 0.00 H new ATOM 0 HG3 LYS A 433 -11.828 -1.336 -5.395 1.00 0.00 H new ATOM 0 HD2 LYS A 433 -10.691 -3.282 -7.416 1.00 0.00 H new ATOM 0 HD3 LYS A 433 -12.143 -3.684 -6.521 1.00 0.00 H new ATOM 0 HE2 LYS A 433 -12.978 -2.667 -8.472 1.00 0.00 H new ATOM 0 HE3 LYS A 433 -13.053 -1.380 -7.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 433 -11.973 -1.026 -9.640 1.00 0.00 H new ATOM 0 HZ2 LYS A 433 -11.364 -0.236 -8.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 433 -10.589 -1.625 -8.859 1.00 0.00 H new ATOM 456 N GLN A 434 -8.639 -0.557 -2.845 1.00 0.00 N ATOM 457 CA GLN A 434 -8.723 -0.990 -1.455 1.00 0.00 C ATOM 458 C GLN A 434 -8.481 0.179 -0.505 1.00 0.00 C ATOM 459 O GLN A 434 -9.028 0.220 0.597 1.00 0.00 O ATOM 460 CB GLN A 434 -7.709 -2.102 -1.183 1.00 0.00 C ATOM 461 CG GLN A 434 -7.704 -2.582 0.260 1.00 0.00 C ATOM 462 CD GLN A 434 -9.031 -3.184 0.679 1.00 0.00 C ATOM 463 OE1 GLN A 434 -9.845 -2.529 1.329 1.00 0.00 O ATOM 464 NE2 GLN A 434 -9.255 -4.439 0.307 1.00 0.00 N ATOM 0 H GLN A 434 -7.718 -0.222 -3.128 1.00 0.00 H new ATOM 0 HA GLN A 434 -9.728 -1.374 -1.281 1.00 0.00 H new ATOM 0 HB2 GLN A 434 -7.924 -2.947 -1.837 1.00 0.00 H new ATOM 0 HB3 GLN A 434 -6.712 -1.745 -1.442 1.00 0.00 H new ATOM 0 HG2 GLN A 434 -6.916 -3.324 0.390 1.00 0.00 H new ATOM 0 HG3 GLN A 434 -7.465 -1.745 0.917 1.00 0.00 H new ATOM 0 HE21 GLN A 434 -8.552 -4.945 -0.232 1.00 0.00 H new ATOM 0 HE22 GLN A 434 -10.130 -4.897 0.560 1.00 0.00 H new ATOM 473 N VAL A 435 -7.657 1.127 -0.940 1.00 0.00 N ATOM 474 CA VAL A 435 -7.343 2.297 -0.129 1.00 0.00 C ATOM 475 C VAL A 435 -7.926 3.565 -0.744 1.00 0.00 C ATOM 476 O VAL A 435 -8.406 4.448 -0.033 1.00 0.00 O ATOM 477 CB VAL A 435 -5.821 2.474 0.036 1.00 0.00 C ATOM 478 CG1 VAL A 435 -5.517 3.569 1.047 1.00 0.00 C ATOM 479 CG2 VAL A 435 -5.175 1.160 0.450 1.00 0.00 C ATOM 0 H VAL A 435 -7.195 1.108 -1.849 1.00 0.00 H new ATOM 0 HA VAL A 435 -7.791 2.132 0.851 1.00 0.00 H new ATOM 0 HB VAL A 435 -5.401 2.773 -0.924 1.00 0.00 H new ATOM 0 HG11 VAL A 435 -4.438 3.679 1.150 1.00 0.00 H new ATOM 0 HG12 VAL A 435 -5.947 4.510 0.704 1.00 0.00 H new ATOM 0 HG13 VAL A 435 -5.948 3.303 2.012 1.00 0.00 H new ATOM 0 HG21 VAL A 435 -4.100 1.302 0.562 1.00 0.00 H new ATOM 0 HG22 VAL A 435 -5.598 0.829 1.399 1.00 0.00 H new ATOM 0 HG23 VAL A 435 -5.363 0.405 -0.314 1.00 0.00 H new ATOM 489 N HIS A 436 -7.882 3.647 -2.070 1.00 0.00 N ATOM 490 CA HIS A 436 -8.408 4.807 -2.781 1.00 0.00 C ATOM 491 C HIS A 436 -9.838 4.555 -3.249 1.00 0.00 C ATOM 492 O HIS A 436 -10.377 5.302 -4.067 1.00 0.00 O ATOM 493 CB HIS A 436 -7.519 5.143 -3.979 1.00 0.00 C ATOM 494 CG HIS A 436 -6.174 5.677 -3.595 1.00 0.00 C ATOM 495 ND1 HIS A 436 -6.005 6.787 -2.795 1.00 0.00 N ATOM 496 CD2 HIS A 436 -4.929 5.246 -3.905 1.00 0.00 C ATOM 497 CE1 HIS A 436 -4.714 7.017 -2.631 1.00 0.00 C ATOM 498 NE2 HIS A 436 -4.040 6.095 -3.294 1.00 0.00 N ATOM 0 H HIS A 436 -7.488 2.925 -2.673 1.00 0.00 H new ATOM 0 HA HIS A 436 -8.413 5.652 -2.093 1.00 0.00 H new ATOM 0 HB2 HIS A 436 -7.386 4.247 -4.585 1.00 0.00 H new ATOM 0 HB3 HIS A 436 -8.028 5.877 -4.604 1.00 0.00 H new ATOM 0 HD1 HIS A 436 -6.759 7.344 -2.392 1.00 0.00 H new ATOM 0 HD2 HIS A 436 -4.681 4.393 -4.519 1.00 0.00 H new ATOM 0 HE1 HIS A 436 -4.284 7.822 -2.053 1.00 0.00 H new