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 -149:sc= -1.39 USER MOD Set 1.2: A 418 CYS SG : rot -96:sc= -0.0481 USER MOD Set 1.3: A 431 HIS : no HE2:sc= -0.105 K(o=-3.7,f=-6) USER MOD Set 1.4: A 436 HIS : no HE2:sc= -2.11! C(o=-3.7!,f=-9.4!) USER MOD Single : A 413 TYR OH : rot 180:sc= 0 USER MOD Single : A 416 GLN :FLIP amide:sc= -0.121 F(o=-1,f=-0.12) 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= -3.29! C(o=-3.3!,f=-3.7!) USER MOD Single : A 429 ASN :FLIP amide:sc= 0 F(o=-1.2,f=0) USER MOD Single : A 433 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00932) USER MOD Single : A 434 GLN : amide:sc=-0.00692 X(o=-0.0069,f=-0.0095) USER MOD ----------------------------------------------------------------- ATOM 122 N PRO A 412 7.987 1.225 -11.418 1.00 0.00 N ATOM 123 CA PRO A 412 7.482 2.233 -12.355 1.00 0.00 C ATOM 124 C PRO A 412 6.022 2.586 -12.096 1.00 0.00 C ATOM 125 O PRO A 412 5.659 3.761 -12.029 1.00 0.00 O ATOM 126 CB PRO A 412 7.635 1.557 -13.720 1.00 0.00 C ATOM 127 CG PRO A 412 7.596 0.097 -13.425 1.00 0.00 C ATOM 128 CD PRO A 412 8.234 -0.070 -12.073 1.00 0.00 C ATOM 0 HA PRO A 412 8.021 3.176 -12.268 1.00 0.00 H new ATOM 0 HB2 PRO A 412 6.831 1.846 -14.397 1.00 0.00 H new ATOM 0 HB3 PRO A 412 8.572 1.839 -14.199 1.00 0.00 H new ATOM 0 HG2 PRO A 412 6.571 -0.273 -13.421 1.00 0.00 H new ATOM 0 HG3 PRO A 412 8.136 -0.469 -14.184 1.00 0.00 H new ATOM 0 HD2 PRO A 412 7.787 -0.894 -11.516 1.00 0.00 H new ATOM 0 HD3 PRO A 412 9.300 -0.282 -12.155 1.00 0.00 H new ATOM 136 N TYR A 413 5.188 1.562 -11.951 1.00 0.00 N ATOM 137 CA TYR A 413 3.765 1.765 -11.701 1.00 0.00 C ATOM 138 C TYR A 413 3.544 2.529 -10.399 1.00 0.00 C ATOM 139 O TYR A 413 3.414 1.931 -9.330 1.00 0.00 O ATOM 140 CB TYR A 413 3.040 0.420 -11.645 1.00 0.00 C ATOM 141 CG TYR A 413 3.042 -0.325 -12.961 1.00 0.00 C ATOM 142 CD1 TYR A 413 3.758 0.154 -14.052 1.00 0.00 C ATOM 143 CD2 TYR A 413 2.329 -1.508 -13.114 1.00 0.00 C ATOM 144 CE1 TYR A 413 3.763 -0.522 -15.256 1.00 0.00 C ATOM 145 CE2 TYR A 413 2.329 -2.191 -14.315 1.00 0.00 C ATOM 146 CZ TYR A 413 3.047 -1.695 -15.383 1.00 0.00 C ATOM 147 OH TYR A 413 3.050 -2.372 -16.580 1.00 0.00 O ATOM 0 H TYR A 413 5.472 0.584 -12.002 1.00 0.00 H new ATOM 0 HA TYR A 413 3.358 2.356 -12.521 1.00 0.00 H new ATOM 0 HB2 TYR A 413 3.508 -0.204 -10.883 1.00 0.00 H new ATOM 0 HB3 TYR A 413 2.009 0.585 -11.332 1.00 0.00 H new ATOM 0 HD1 TYR A 413 4.320 1.071 -13.956 1.00 0.00 H new ATOM 0 HD2 TYR A 413 1.766 -1.900 -12.280 1.00 0.00 H new ATOM 0 HE1 TYR A 413 4.324 -0.135 -16.094 1.00 0.00 H new ATOM 0 HE2 TYR A 413 1.769 -3.109 -14.417 1.00 0.00 H new ATOM 0 HH TYR A 413 2.498 -3.178 -16.501 1.00 0.00 H new ATOM 157 N ILE A 414 3.504 3.853 -10.498 1.00 0.00 N ATOM 158 CA ILE A 414 3.297 4.700 -9.329 1.00 0.00 C ATOM 159 C ILE A 414 1.850 5.173 -9.243 1.00 0.00 C ATOM 160 O ILE A 414 1.311 5.736 -10.197 1.00 0.00 O ATOM 161 CB ILE A 414 4.226 5.928 -9.352 1.00 0.00 C ATOM 162 CG1 ILE A 414 5.691 5.486 -9.334 1.00 0.00 C ATOM 163 CG2 ILE A 414 3.928 6.840 -8.171 1.00 0.00 C ATOM 164 CD1 ILE A 414 5.988 4.419 -8.303 1.00 0.00 C ATOM 0 H ILE A 414 3.612 4.363 -11.375 1.00 0.00 H new ATOM 0 HA ILE A 414 3.532 4.094 -8.454 1.00 0.00 H new ATOM 0 HB ILE A 414 4.045 6.485 -10.271 1.00 0.00 H new ATOM 0 HG12 ILE A 414 5.961 5.111 -10.321 1.00 0.00 H new ATOM 0 HG13 ILE A 414 6.321 6.354 -9.139 1.00 0.00 H new ATOM 0 HG21 ILE A 414 4.593 7.703 -8.201 1.00 0.00 H new ATOM 0 HG22 ILE A 414 2.893 7.177 -8.224 1.00 0.00 H new ATOM 0 HG23 ILE A 414 4.085 6.294 -7.241 1.00 0.00 H new ATOM 0 HD11 ILE A 414 7.045 4.154 -8.347 1.00 0.00 H new ATOM 0 HD12 ILE A 414 5.750 4.797 -7.309 1.00 0.00 H new ATOM 0 HD13 ILE A 414 5.384 3.535 -8.509 1.00 0.00 H new ATOM 176 N CYS A 415 1.226 4.944 -8.093 1.00 0.00 N ATOM 177 CA CYS A 415 -0.159 5.348 -7.879 1.00 0.00 C ATOM 178 C CYS A 415 -0.344 6.833 -8.178 1.00 0.00 C ATOM 179 O CYS A 415 0.425 7.671 -7.709 1.00 0.00 O ATOM 180 CB CYS A 415 -0.583 5.049 -6.440 1.00 0.00 C ATOM 181 SG CYS A 415 -2.380 5.158 -6.157 1.00 0.00 S ATOM 0 H CYS A 415 1.658 4.480 -7.294 1.00 0.00 H new ATOM 0 HA CYS A 415 -0.788 4.777 -8.562 1.00 0.00 H new ATOM 0 HB2 CYS A 415 -0.244 4.048 -6.173 1.00 0.00 H new ATOM 0 HB3 CYS A 415 -0.078 5.746 -5.771 1.00 0.00 H new ATOM 0 HG CYS A 415 -2.604 5.540 -4.935 1.00 0.00 H new ATOM 186 N GLN A 416 -1.371 7.149 -8.961 1.00 0.00 N ATOM 187 CA GLN A 416 -1.657 8.532 -9.323 1.00 0.00 C ATOM 188 C GLN A 416 -2.631 9.164 -8.333 1.00 0.00 C ATOM 189 O GLN A 416 -3.296 10.151 -8.645 1.00 0.00 O ATOM 190 CB GLN A 416 -2.233 8.603 -10.738 1.00 0.00 C ATOM 191 CG GLN A 416 -1.368 7.914 -11.782 1.00 0.00 C ATOM 192 CD GLN A 416 -0.067 8.649 -12.039 1.00 0.00 C ATOM 193 OE1 GLN A 416 0.862 8.556 -11.094 1.00 0.00 O flip ATOM 194 NE2 GLN A 416 0.102 9.293 -13.074 1.00 0.00 N flip ATOM 0 H GLN A 416 -2.018 6.467 -9.356 1.00 0.00 H new ATOM 0 HA GLN A 416 -0.721 9.090 -9.291 1.00 0.00 H new ATOM 0 HB2 GLN A 416 -3.224 8.148 -10.741 1.00 0.00 H new ATOM 0 HB3 GLN A 416 -2.361 9.649 -11.017 1.00 0.00 H new ATOM 0 HG2 GLN A 416 -1.148 6.898 -11.453 1.00 0.00 H new ATOM 0 HG3 GLN A 416 -1.926 7.834 -12.715 1.00 0.00 H new ATOM 0 HE21 GLN A 416 -0.639 9.338 -13.774 1.00 0.00 H new ATOM 0 HE22 GLN A 416 0.983 9.782 -13.232 1.00 0.00 H new ATOM 203 N SER A 417 -2.709 8.586 -7.138 1.00 0.00 N ATOM 204 CA SER A 417 -3.605 9.090 -6.103 1.00 0.00 C ATOM 205 C SER A 417 -2.816 9.569 -4.888 1.00 0.00 C ATOM 206 O SER A 417 -3.071 10.649 -4.355 1.00 0.00 O ATOM 207 CB SER A 417 -4.597 8.003 -5.685 1.00 0.00 C ATOM 208 OG SER A 417 -5.773 8.056 -6.474 1.00 0.00 O ATOM 0 H SER A 417 -2.163 7.769 -6.863 1.00 0.00 H new ATOM 0 HA SER A 417 -4.156 9.936 -6.514 1.00 0.00 H new ATOM 0 HB2 SER A 417 -4.131 7.023 -5.786 1.00 0.00 H new ATOM 0 HB3 SER A 417 -4.855 8.126 -4.633 1.00 0.00 H new ATOM 0 HG SER A 417 -6.390 7.350 -6.189 1.00 0.00 H new ATOM 214 N CYS A 418 -1.857 8.757 -4.456 1.00 0.00 N ATOM 215 CA CYS A 418 -1.031 9.096 -3.304 1.00 0.00 C ATOM 216 C CYS A 418 0.437 9.218 -3.704 1.00 0.00 C ATOM 217 O CYS A 418 1.109 10.185 -3.350 1.00 0.00 O ATOM 218 CB CYS A 418 -1.185 8.037 -2.210 1.00 0.00 C ATOM 219 SG CYS A 418 -0.858 6.335 -2.771 1.00 0.00 S ATOM 0 H CYS A 418 -1.633 7.860 -4.886 1.00 0.00 H new ATOM 0 HA CYS A 418 -1.367 10.059 -2.919 1.00 0.00 H new ATOM 0 HB2 CYS A 418 -0.506 8.275 -1.391 1.00 0.00 H new ATOM 0 HB3 CYS A 418 -2.198 8.088 -1.810 1.00 0.00 H new ATOM 0 HG CYS A 418 -1.981 5.756 -3.078 1.00 0.00 H new ATOM 224 N GLY A 419 0.926 8.229 -4.446 1.00 0.00 N ATOM 225 CA GLY A 419 2.310 8.245 -4.883 1.00 0.00 C ATOM 226 C GLY A 419 2.994 6.906 -4.690 1.00 0.00 C ATOM 227 O GLY A 419 4.185 6.762 -4.968 1.00 0.00 O ATOM 0 H GLY A 419 0.389 7.418 -4.752 1.00 0.00 H new ATOM 0 HA2 GLY A 419 2.352 8.523 -5.936 1.00 0.00 H new ATOM 0 HA3 GLY A 419 2.854 9.011 -4.330 1.00 0.00 H new ATOM 231 N LYS A 420 2.241 5.922 -4.210 1.00 0.00 N ATOM 232 CA LYS A 420 2.781 4.588 -3.978 1.00 0.00 C ATOM 233 C LYS A 420 3.401 4.023 -5.253 1.00 0.00 C ATOM 234 O LYS A 420 3.340 4.644 -6.313 1.00 0.00 O ATOM 235 CB LYS A 420 1.681 3.651 -3.475 1.00 0.00 C ATOM 236 CG LYS A 420 1.509 3.670 -1.966 1.00 0.00 C ATOM 237 CD LYS A 420 0.989 2.340 -1.446 1.00 0.00 C ATOM 238 CE LYS A 420 0.594 2.430 0.020 1.00 0.00 C ATOM 239 NZ LYS A 420 1.775 2.325 0.920 1.00 0.00 N ATOM 0 H LYS A 420 1.254 6.024 -3.974 1.00 0.00 H new ATOM 0 HA LYS A 420 3.560 4.665 -3.219 1.00 0.00 H new ATOM 0 HB2 LYS A 420 0.737 3.928 -3.943 1.00 0.00 H new ATOM 0 HB3 LYS A 420 1.908 2.634 -3.794 1.00 0.00 H new ATOM 0 HG2 LYS A 420 2.464 3.898 -1.493 1.00 0.00 H new ATOM 0 HG3 LYS A 420 0.818 4.466 -1.688 1.00 0.00 H new ATOM 0 HD2 LYS A 420 0.128 2.029 -2.037 1.00 0.00 H new ATOM 0 HD3 LYS A 420 1.755 1.575 -1.571 1.00 0.00 H new ATOM 0 HE2 LYS A 420 0.083 3.375 0.201 1.00 0.00 H new ATOM 0 HE3 LYS A 420 -0.113 1.635 0.255 1.00 0.00 H new ATOM 0 HZ1 LYS A 420 1.464 2.391 1.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 420 2.249 1.412 0.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 420 2.439 3.099 0.714 1.00 0.00 H new ATOM 253 N GLY A 421 3.996 2.839 -5.142 1.00 0.00 N ATOM 254 CA GLY A 421 4.617 2.210 -6.293 1.00 0.00 C ATOM 255 C GLY A 421 4.482 0.700 -6.271 1.00 0.00 C ATOM 256 O GLY A 421 4.529 0.081 -5.208 1.00 0.00 O ATOM 0 H GLY A 421 4.059 2.304 -4.276 1.00 0.00 H new ATOM 0 HA2 GLY A 421 4.164 2.599 -7.205 1.00 0.00 H new ATOM 0 HA3 GLY A 421 5.673 2.477 -6.323 1.00 0.00 H new ATOM 260 N PHE A 422 4.313 0.106 -7.448 1.00 0.00 N ATOM 261 CA PHE A 422 4.169 -1.341 -7.559 1.00 0.00 C ATOM 262 C PHE A 422 4.926 -1.871 -8.773 1.00 0.00 C ATOM 263 O PHE A 422 5.383 -1.101 -9.618 1.00 0.00 O ATOM 264 CB PHE A 422 2.690 -1.721 -7.661 1.00 0.00 C ATOM 265 CG PHE A 422 1.883 -1.318 -6.460 1.00 0.00 C ATOM 266 CD1 PHE A 422 1.621 0.018 -6.201 1.00 0.00 C ATOM 267 CD2 PHE A 422 1.387 -2.275 -5.590 1.00 0.00 C ATOM 268 CE1 PHE A 422 0.880 0.391 -5.096 1.00 0.00 C ATOM 269 CE2 PHE A 422 0.645 -1.907 -4.483 1.00 0.00 C ATOM 270 CZ PHE A 422 0.390 -0.572 -4.237 1.00 0.00 C ATOM 0 H PHE A 422 4.272 0.604 -8.337 1.00 0.00 H new ATOM 0 HA PHE A 422 4.593 -1.793 -6.662 1.00 0.00 H new ATOM 0 HB2 PHE A 422 2.264 -1.254 -8.549 1.00 0.00 H new ATOM 0 HB3 PHE A 422 2.609 -2.799 -7.798 1.00 0.00 H new ATOM 0 HD1 PHE A 422 2.000 0.776 -6.870 1.00 0.00 H new ATOM 0 HD2 PHE A 422 1.582 -3.320 -5.779 1.00 0.00 H new ATOM 0 HE1 PHE A 422 0.684 1.436 -4.904 1.00 0.00 H new ATOM 0 HE2 PHE A 422 0.265 -2.663 -3.811 1.00 0.00 H new ATOM 0 HZ PHE A 422 -0.192 -0.282 -3.374 1.00 0.00 H new ATOM 280 N SER A 423 5.055 -3.191 -8.853 1.00 0.00 N ATOM 281 CA SER A 423 5.761 -3.825 -9.960 1.00 0.00 C ATOM 282 C SER A 423 4.777 -4.423 -10.961 1.00 0.00 C ATOM 283 O SER A 423 5.085 -4.561 -12.145 1.00 0.00 O ATOM 284 CB SER A 423 6.699 -4.915 -9.438 1.00 0.00 C ATOM 285 OG SER A 423 7.836 -5.053 -10.273 1.00 0.00 O ATOM 0 H SER A 423 4.680 -3.843 -8.164 1.00 0.00 H new ATOM 0 HA SER A 423 6.350 -3.061 -10.467 1.00 0.00 H new ATOM 0 HB2 SER A 423 7.016 -4.671 -8.424 1.00 0.00 H new ATOM 0 HB3 SER A 423 6.165 -5.864 -9.386 1.00 0.00 H new ATOM 0 HG SER A 423 8.420 -5.755 -9.917 1.00 0.00 H new ATOM 291 N ARG A 424 3.590 -4.775 -10.476 1.00 0.00 N ATOM 292 CA ARG A 424 2.560 -5.358 -11.327 1.00 0.00 C ATOM 293 C ARG A 424 1.381 -4.403 -11.486 1.00 0.00 C ATOM 294 O ARG A 424 1.067 -3.612 -10.596 1.00 0.00 O ATOM 295 CB ARG A 424 2.079 -6.687 -10.742 1.00 0.00 C ATOM 296 CG ARG A 424 3.206 -7.583 -10.254 1.00 0.00 C ATOM 297 CD ARG A 424 2.849 -9.054 -10.394 1.00 0.00 C ATOM 298 NE ARG A 424 4.020 -9.917 -10.261 1.00 0.00 N ATOM 299 CZ ARG A 424 4.872 -10.157 -11.251 1.00 0.00 C ATOM 300 NH1 ARG A 424 4.684 -9.603 -12.441 1.00 0.00 N ATOM 301 NH2 ARG A 424 5.914 -10.954 -11.052 1.00 0.00 N ATOM 0 H ARG A 424 3.318 -4.666 -9.499 1.00 0.00 H new ATOM 0 HA ARG A 424 2.994 -5.537 -12.311 1.00 0.00 H new ATOM 0 HB2 ARG A 424 1.402 -6.485 -9.912 1.00 0.00 H new ATOM 0 HB3 ARG A 424 1.504 -7.220 -11.499 1.00 0.00 H new ATOM 0 HG2 ARG A 424 4.112 -7.372 -10.822 1.00 0.00 H new ATOM 0 HG3 ARG A 424 3.425 -7.358 -9.210 1.00 0.00 H new ATOM 0 HD2 ARG A 424 2.113 -9.322 -9.636 1.00 0.00 H new ATOM 0 HD3 ARG A 424 2.383 -9.223 -11.365 1.00 0.00 H new ATOM 0 HE ARG A 424 4.193 -10.359 -9.358 1.00 0.00 H new ATOM 0 HH11 ARG A 424 3.883 -8.991 -12.598 1.00 0.00 H new ATOM 0 HH12 ARG A 424 5.340 -9.789 -13.200 1.00 0.00 H new ATOM 0 HH21 ARG A 424 6.061 -11.383 -10.138 1.00 0.00 H new ATOM 0 HH22 ARG A 424 6.568 -11.138 -11.813 1.00 0.00 H new ATOM 315 N PRO A 425 0.711 -4.477 -12.645 1.00 0.00 N ATOM 316 CA PRO A 425 -0.443 -3.627 -12.948 1.00 0.00 C ATOM 317 C PRO A 425 -1.664 -3.986 -12.108 1.00 0.00 C ATOM 318 O PRO A 425 -2.476 -3.122 -11.775 1.00 0.00 O ATOM 319 CB PRO A 425 -0.712 -3.908 -14.429 1.00 0.00 C ATOM 320 CG PRO A 425 -0.159 -5.271 -14.662 1.00 0.00 C ATOM 321 CD PRO A 425 1.030 -5.398 -13.750 1.00 0.00 C ATOM 0 HA PRO A 425 -0.245 -2.578 -12.728 1.00 0.00 H new ATOM 0 HB2 PRO A 425 -1.778 -3.870 -14.652 1.00 0.00 H new ATOM 0 HB3 PRO A 425 -0.226 -3.169 -15.067 1.00 0.00 H new ATOM 0 HG2 PRO A 425 -0.903 -6.037 -14.442 1.00 0.00 H new ATOM 0 HG3 PRO A 425 0.133 -5.401 -15.704 1.00 0.00 H new ATOM 0 HD2 PRO A 425 1.158 -6.421 -13.396 1.00 0.00 H new ATOM 0 HD3 PRO A 425 1.955 -5.117 -14.254 1.00 0.00 H new ATOM 329 N ASP A 426 -1.788 -5.264 -11.768 1.00 0.00 N ATOM 330 CA ASP A 426 -2.909 -5.737 -10.965 1.00 0.00 C ATOM 331 C ASP A 426 -2.694 -5.415 -9.489 1.00 0.00 C ATOM 332 O ASP A 426 -3.639 -5.094 -8.768 1.00 0.00 O ATOM 333 CB ASP A 426 -3.097 -7.243 -11.149 1.00 0.00 C ATOM 334 CG ASP A 426 -4.311 -7.770 -10.409 1.00 0.00 C ATOM 335 OD1 ASP A 426 -4.301 -7.745 -9.161 1.00 0.00 O ATOM 336 OD2 ASP A 426 -5.270 -8.209 -11.078 1.00 0.00 O ATOM 0 H ASP A 426 -1.125 -5.991 -12.036 1.00 0.00 H new ATOM 0 HA ASP A 426 -3.809 -5.223 -11.304 1.00 0.00 H new ATOM 0 HB2 ASP A 426 -3.197 -7.467 -12.211 1.00 0.00 H new ATOM 0 HB3 ASP A 426 -2.206 -7.763 -10.797 1.00 0.00 H new ATOM 341 N HIS A 427 -1.444 -5.505 -9.045 1.00 0.00 N ATOM 342 CA HIS A 427 -1.105 -5.224 -7.654 1.00 0.00 C ATOM 343 C HIS A 427 -1.489 -3.796 -7.279 1.00 0.00 C ATOM 344 O HIS A 427 -2.197 -3.571 -6.296 1.00 0.00 O ATOM 345 CB HIS A 427 0.390 -5.441 -7.419 1.00 0.00 C ATOM 346 CG HIS A 427 0.778 -6.884 -7.318 1.00 0.00 C ATOM 347 ND1 HIS A 427 2.088 -7.315 -7.332 1.00 0.00 N ATOM 348 CD2 HIS A 427 0.019 -7.999 -7.199 1.00 0.00 C ATOM 349 CE1 HIS A 427 2.118 -8.631 -7.228 1.00 0.00 C ATOM 350 NE2 HIS A 427 0.875 -9.071 -7.146 1.00 0.00 N ATOM 0 H HIS A 427 -0.650 -5.770 -9.628 1.00 0.00 H new ATOM 0 HA HIS A 427 -1.668 -5.910 -7.022 1.00 0.00 H new ATOM 0 HB2 HIS A 427 0.948 -4.980 -8.234 1.00 0.00 H new ATOM 0 HB3 HIS A 427 0.683 -4.930 -6.502 1.00 0.00 H new ATOM 0 HD2 HIS A 427 -1.059 -8.038 -7.154 1.00 0.00 H new ATOM 0 HE1 HIS A 427 3.007 -9.243 -7.213 1.00 0.00 H new ATOM 0 HE2 HIS A 427 0.597 -10.048 -7.058 1.00 0.00 H new ATOM 358 N LEU A 428 -1.018 -2.836 -8.066 1.00 0.00 N ATOM 359 CA LEU A 428 -1.312 -1.429 -7.816 1.00 0.00 C ATOM 360 C LEU A 428 -2.817 -1.178 -7.819 1.00 0.00 C ATOM 361 O LEU A 428 -3.348 -0.521 -6.925 1.00 0.00 O ATOM 362 CB LEU A 428 -0.635 -0.551 -8.871 1.00 0.00 C ATOM 363 CG LEU A 428 -1.234 0.842 -9.069 1.00 0.00 C ATOM 364 CD1 LEU A 428 -1.122 1.658 -7.791 1.00 0.00 C ATOM 365 CD2 LEU A 428 -0.548 1.558 -10.224 1.00 0.00 C ATOM 0 H LEU A 428 -0.431 -3.006 -8.883 1.00 0.00 H new ATOM 0 HA LEU A 428 -0.921 -1.171 -6.832 1.00 0.00 H new ATOM 0 HB2 LEU A 428 0.415 -0.438 -8.602 1.00 0.00 H new ATOM 0 HB3 LEU A 428 -0.664 -1.076 -9.826 1.00 0.00 H new ATOM 0 HG LEU A 428 -2.291 0.731 -9.313 1.00 0.00 H new ATOM 0 HD11 LEU A 428 -1.553 2.646 -7.951 1.00 0.00 H new ATOM 0 HD12 LEU A 428 -1.660 1.153 -6.989 1.00 0.00 H new ATOM 0 HD13 LEU A 428 -0.072 1.761 -7.516 1.00 0.00 H new ATOM 0 HD21 LEU A 428 -0.987 2.548 -10.351 1.00 0.00 H new ATOM 0 HD22 LEU A 428 0.516 1.658 -10.010 1.00 0.00 H new ATOM 0 HD23 LEU A 428 -0.681 0.982 -11.140 1.00 0.00 H new ATOM 377 N ASN A 429 -3.498 -1.708 -8.830 1.00 0.00 N ATOM 378 CA ASN A 429 -4.942 -1.543 -8.948 1.00 0.00 C ATOM 379 C ASN A 429 -5.639 -1.891 -7.636 1.00 0.00 C ATOM 380 O ASN A 429 -6.420 -1.102 -7.108 1.00 0.00 O ATOM 381 CB ASN A 429 -5.486 -2.422 -10.076 1.00 0.00 C ATOM 382 CG ASN A 429 -5.339 -1.772 -11.438 1.00 0.00 C ATOM 383 OD1 ASN A 429 -4.374 -0.868 -11.560 1.00 0.00 O flip ATOM 384 ND2 ASN A 429 -6.084 -2.080 -12.369 1.00 0.00 N flip ATOM 0 H ASN A 429 -3.073 -2.255 -9.579 1.00 0.00 H new ATOM 0 HA ASN A 429 -5.145 -0.498 -9.180 1.00 0.00 H new ATOM 0 HB2 ASN A 429 -4.961 -3.377 -10.074 1.00 0.00 H new ATOM 0 HB3 ASN A 429 -6.538 -2.636 -9.890 1.00 0.00 H new ATOM 0 HD21 ASN A 429 -6.812 -2.780 -12.229 1.00 0.00 H new ATOM 0 HD22 ASN A 429 -5.973 -1.635 -13.280 1.00 0.00 H new ATOM 391 N GLY A 430 -5.348 -3.079 -7.115 1.00 0.00 N ATOM 392 CA GLY A 430 -5.954 -3.511 -5.869 1.00 0.00 C ATOM 393 C GLY A 430 -5.850 -2.462 -4.779 1.00 0.00 C ATOM 394 O GLY A 430 -6.804 -2.232 -4.036 1.00 0.00 O ATOM 0 H GLY A 430 -4.704 -3.750 -7.533 1.00 0.00 H new ATOM 0 HA2 GLY A 430 -7.004 -3.748 -6.042 1.00 0.00 H new ATOM 0 HA3 GLY A 430 -5.471 -4.429 -5.533 1.00 0.00 H new ATOM 398 N HIS A 431 -4.687 -1.825 -4.683 1.00 0.00 N ATOM 399 CA HIS A 431 -4.462 -0.795 -3.675 1.00 0.00 C ATOM 400 C HIS A 431 -5.392 0.394 -3.895 1.00 0.00 C ATOM 401 O HIS A 431 -5.931 0.957 -2.942 1.00 0.00 O ATOM 402 CB HIS A 431 -3.005 -0.330 -3.707 1.00 0.00 C ATOM 403 CG HIS A 431 -2.819 1.088 -3.263 1.00 0.00 C ATOM 404 ND1 HIS A 431 -2.747 1.457 -1.936 1.00 0.00 N ATOM 405 CD2 HIS A 431 -2.688 2.229 -3.977 1.00 0.00 C ATOM 406 CE1 HIS A 431 -2.581 2.765 -1.854 1.00 0.00 C ATOM 407 NE2 HIS A 431 -2.542 3.258 -3.079 1.00 0.00 N ATOM 0 H HIS A 431 -3.887 -2.004 -5.290 1.00 0.00 H new ATOM 0 HA HIS A 431 -4.677 -1.226 -2.697 1.00 0.00 H new ATOM 0 HB2 HIS A 431 -2.410 -0.983 -3.069 1.00 0.00 H new ATOM 0 HB3 HIS A 431 -2.620 -0.438 -4.721 1.00 0.00 H new ATOM 0 HD1 HIS A 431 -2.812 0.820 -1.142 1.00 0.00 H new ATOM 0 HD2 HIS A 431 -2.697 2.315 -5.054 1.00 0.00 H new ATOM 0 HE1 HIS A 431 -2.492 3.335 -0.941 1.00 0.00 H new ATOM 415 N ILE A 432 -5.575 0.770 -5.156 1.00 0.00 N ATOM 416 CA ILE A 432 -6.441 1.891 -5.500 1.00 0.00 C ATOM 417 C ILE A 432 -7.909 1.534 -5.298 1.00 0.00 C ATOM 418 O ILE A 432 -8.755 2.412 -5.120 1.00 0.00 O ATOM 419 CB ILE A 432 -6.229 2.339 -6.958 1.00 0.00 C ATOM 420 CG1 ILE A 432 -4.735 2.442 -7.271 1.00 0.00 C ATOM 421 CG2 ILE A 432 -6.922 3.670 -7.210 1.00 0.00 C ATOM 422 CD1 ILE A 432 -4.443 2.936 -8.671 1.00 0.00 C ATOM 0 H ILE A 432 -5.135 0.315 -5.956 1.00 0.00 H new ATOM 0 HA ILE A 432 -6.174 2.712 -4.834 1.00 0.00 H new ATOM 0 HB ILE A 432 -6.669 1.592 -7.619 1.00 0.00 H new ATOM 0 HG12 ILE A 432 -4.267 3.115 -6.552 1.00 0.00 H new ATOM 0 HG13 ILE A 432 -4.276 1.463 -7.137 1.00 0.00 H new ATOM 0 HG21 ILE A 432 -6.763 3.973 -8.245 1.00 0.00 H new ATOM 0 HG22 ILE A 432 -7.991 3.565 -7.023 1.00 0.00 H new ATOM 0 HG23 ILE A 432 -6.510 4.427 -6.543 1.00 0.00 H new ATOM 0 HD11 ILE A 432 -3.365 2.984 -8.822 1.00 0.00 H new ATOM 0 HD12 ILE A 432 -4.881 2.251 -9.397 1.00 0.00 H new ATOM 0 HD13 ILE A 432 -4.872 3.929 -8.803 1.00 0.00 H new ATOM 434 N LYS A 433 -8.207 0.240 -5.324 1.00 0.00 N ATOM 435 CA LYS A 433 -9.573 -0.236 -5.141 1.00 0.00 C ATOM 436 C LYS A 433 -9.772 -0.788 -3.733 1.00 0.00 C ATOM 437 O LYS A 433 -10.853 -1.269 -3.393 1.00 0.00 O ATOM 438 CB LYS A 433 -9.903 -1.314 -6.175 1.00 0.00 C ATOM 439 CG LYS A 433 -11.141 -2.126 -5.834 1.00 0.00 C ATOM 440 CD LYS A 433 -11.607 -2.956 -7.018 1.00 0.00 C ATOM 441 CE LYS A 433 -12.738 -3.896 -6.629 1.00 0.00 C ATOM 442 NZ LYS A 433 -12.242 -5.071 -5.860 1.00 0.00 N ATOM 0 H LYS A 433 -7.520 -0.499 -5.470 1.00 0.00 H new ATOM 0 HA LYS A 433 -10.247 0.609 -5.280 1.00 0.00 H new ATOM 0 HB2 LYS A 433 -10.045 -0.842 -7.147 1.00 0.00 H new ATOM 0 HB3 LYS A 433 -9.051 -1.988 -6.269 1.00 0.00 H new ATOM 0 HG2 LYS A 433 -10.926 -2.782 -4.991 1.00 0.00 H new ATOM 0 HG3 LYS A 433 -11.942 -1.456 -5.520 1.00 0.00 H new ATOM 0 HD2 LYS A 433 -11.941 -2.295 -7.818 1.00 0.00 H new ATOM 0 HD3 LYS A 433 -10.770 -3.534 -7.410 1.00 0.00 H new ATOM 0 HE2 LYS A 433 -13.471 -3.354 -6.032 1.00 0.00 H new ATOM 0 HE3 LYS A 433 -13.250 -4.240 -7.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 433 -13.035 -5.713 -5.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 433 -11.523 -5.574 -6.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 433 -11.821 -4.748 -4.966 1.00 0.00 H new ATOM 456 N GLN A 434 -8.724 -0.715 -2.919 1.00 0.00 N ATOM 457 CA GLN A 434 -8.786 -1.208 -1.549 1.00 0.00 C ATOM 458 C GLN A 434 -8.510 -0.085 -0.554 1.00 0.00 C ATOM 459 O GLN A 434 -8.981 -0.119 0.583 1.00 0.00 O ATOM 460 CB GLN A 434 -7.781 -2.343 -1.347 1.00 0.00 C ATOM 461 CG GLN A 434 -7.774 -2.906 0.066 1.00 0.00 C ATOM 462 CD GLN A 434 -9.089 -3.562 0.438 1.00 0.00 C ATOM 463 OE1 GLN A 434 -9.572 -4.453 -0.261 1.00 0.00 O ATOM 464 NE2 GLN A 434 -9.676 -3.124 1.546 1.00 0.00 N ATOM 0 H GLN A 434 -7.822 -0.319 -3.185 1.00 0.00 H new ATOM 0 HA GLN A 434 -9.792 -1.588 -1.371 1.00 0.00 H new ATOM 0 HB2 GLN A 434 -8.007 -3.146 -2.048 1.00 0.00 H new ATOM 0 HB3 GLN A 434 -6.782 -1.980 -1.589 1.00 0.00 H new ATOM 0 HG2 GLN A 434 -6.969 -3.635 0.159 1.00 0.00 H new ATOM 0 HG3 GLN A 434 -7.560 -2.104 0.772 1.00 0.00 H new ATOM 0 HE21 GLN A 434 -9.240 -2.383 2.095 1.00 0.00 H new ATOM 0 HE22 GLN A 434 -10.563 -3.528 1.848 1.00 0.00 H new ATOM 473 N VAL A 435 -7.742 0.909 -0.989 1.00 0.00 N ATOM 474 CA VAL A 435 -7.403 2.042 -0.137 1.00 0.00 C ATOM 475 C VAL A 435 -8.002 3.335 -0.679 1.00 0.00 C ATOM 476 O VAL A 435 -8.528 4.153 0.077 1.00 0.00 O ATOM 477 CB VAL A 435 -5.878 2.211 -0.007 1.00 0.00 C ATOM 478 CG1 VAL A 435 -5.544 3.278 1.025 1.00 0.00 C ATOM 479 CG2 VAL A 435 -5.224 0.886 0.354 1.00 0.00 C ATOM 0 H VAL A 435 -7.343 0.952 -1.927 1.00 0.00 H new ATOM 0 HA VAL A 435 -7.823 1.834 0.847 1.00 0.00 H new ATOM 0 HB VAL A 435 -5.483 2.535 -0.970 1.00 0.00 H new ATOM 0 HG11 VAL A 435 -4.462 3.383 1.103 1.00 0.00 H new ATOM 0 HG12 VAL A 435 -5.980 4.229 0.719 1.00 0.00 H new ATOM 0 HG13 VAL A 435 -5.951 2.987 1.994 1.00 0.00 H new ATOM 0 HG21 VAL A 435 -4.146 1.024 0.442 1.00 0.00 H new ATOM 0 HG22 VAL A 435 -5.623 0.530 1.304 1.00 0.00 H new ATOM 0 HG23 VAL A 435 -5.434 0.153 -0.425 1.00 0.00 H new ATOM 489 N HIS A 436 -7.920 3.514 -1.993 1.00 0.00 N ATOM 490 CA HIS A 436 -8.456 4.708 -2.638 1.00 0.00 C ATOM 491 C HIS A 436 -9.913 4.502 -3.038 1.00 0.00 C ATOM 492 O HIS A 436 -10.565 5.416 -3.545 1.00 0.00 O ATOM 493 CB HIS A 436 -7.623 5.066 -3.869 1.00 0.00 C ATOM 494 CG HIS A 436 -6.262 5.598 -3.537 1.00 0.00 C ATOM 495 ND1 HIS A 436 -6.061 6.712 -2.750 1.00 0.00 N ATOM 496 CD2 HIS A 436 -5.031 5.162 -3.891 1.00 0.00 C ATOM 497 CE1 HIS A 436 -4.765 6.939 -2.634 1.00 0.00 C ATOM 498 NE2 HIS A 436 -4.118 6.012 -3.317 1.00 0.00 N ATOM 0 H HIS A 436 -7.487 2.848 -2.633 1.00 0.00 H new ATOM 0 HA HIS A 436 -8.407 5.530 -1.923 1.00 0.00 H new ATOM 0 HB2 HIS A 436 -7.515 4.180 -4.495 1.00 0.00 H new ATOM 0 HB3 HIS A 436 -8.161 5.809 -4.458 1.00 0.00 H new ATOM 0 HD1 HIS A 436 -6.798 7.273 -2.324 1.00 0.00 H new ATOM 0 HD2 HIS A 436 -4.808 4.305 -4.510 1.00 0.00 H new ATOM 0 HE1 HIS A 436 -4.312 7.745 -2.076 1.00 0.00 H new