USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 290 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 Single : P 231 SER OG : rot -56:sc= 0.0145 USER MOD Single : W 536 SER OG : rot 180:sc= 0 USER MOD Single : W 537 MET CE :methyl -135:sc= 0 (180deg=-0.0114) USER MOD Single : W 538 GLN : amide:sc= 0 X(o=0,f=-0.048) USER MOD Single : W 542 ASN : amide:sc= -3.61! K(o=-3.6!,f=-2.8) USER MOD Single : W 545 THR OG1 : rot 180:sc= 0.0831 USER MOD Single : W 550 HIS : no HE2:sc= -1.45 X(o=-1.4,f=-1.5) USER MOD Single : W 552 SER OG : rot 180:sc= 0 USER MOD Single : W 555 THR OG1 : rot -22:sc= -7.32! USER MOD Single : W 556 THR OG1 : rot -135:sc= -0.251 USER MOD Single : W 562 ASN : amide:sc= -0.431 X(o=-0.43,f=-0.82) USER MOD ----------------------------------------------------------------- ATOM 127 N LEU W 531 -6.167 -1.844 -0.994 1.00 0.00 N ATOM 128 CA LEU W 531 -4.939 -2.439 -1.533 1.00 0.00 C ATOM 129 C LEU W 531 -5.236 -3.657 -2.411 1.00 0.00 C ATOM 130 O LEU W 531 -6.110 -4.463 -2.093 1.00 0.00 O ATOM 131 CB LEU W 531 -4.010 -2.849 -0.386 1.00 0.00 C ATOM 132 CG LEU W 531 -4.713 -3.237 0.918 1.00 0.00 C ATOM 133 CD1 LEU W 531 -4.352 -4.656 1.322 1.00 0.00 C ATOM 134 CD2 LEU W 531 -4.357 -2.254 2.024 1.00 0.00 C ATOM 0 HA LEU W 531 -4.453 -1.686 -2.154 1.00 0.00 H new ATOM 0 HB2 LEU W 531 -3.402 -3.691 -0.716 1.00 0.00 H new ATOM 0 HB3 LEU W 531 -3.328 -2.024 -0.180 1.00 0.00 H new ATOM 0 HG LEU W 531 -5.790 -3.197 0.755 1.00 0.00 H new ATOM 0 HD11 LEU W 531 -4.862 -4.911 2.251 1.00 0.00 H new ATOM 0 HD12 LEU W 531 -4.660 -5.347 0.537 1.00 0.00 H new ATOM 0 HD13 LEU W 531 -3.274 -4.730 1.468 1.00 0.00 H new ATOM 0 HD21 LEU W 531 -4.864 -2.543 2.945 1.00 0.00 H new ATOM 0 HD22 LEU W 531 -3.279 -2.263 2.185 1.00 0.00 H new ATOM 0 HD23 LEU W 531 -4.673 -1.251 1.735 1.00 0.00 H new ATOM 146 N PRO W 532 -4.511 -3.798 -3.538 1.00 0.00 N ATOM 147 CA PRO W 532 -4.700 -4.915 -4.468 1.00 0.00 C ATOM 148 C PRO W 532 -4.693 -6.279 -3.777 1.00 0.00 C ATOM 149 O PRO W 532 -4.689 -6.369 -2.549 1.00 0.00 O ATOM 150 CB PRO W 532 -3.513 -4.790 -5.421 1.00 0.00 C ATOM 151 CG PRO W 532 -3.170 -3.344 -5.401 1.00 0.00 C ATOM 152 CD PRO W 532 -3.456 -2.872 -4.001 1.00 0.00 C ATOM 0 HA PRO W 532 -5.671 -4.864 -4.961 1.00 0.00 H new ATOM 0 HB2 PRO W 532 -2.673 -5.402 -5.091 1.00 0.00 H new ATOM 0 HB3 PRO W 532 -3.774 -5.122 -6.426 1.00 0.00 H new ATOM 0 HG2 PRO W 532 -2.123 -3.187 -5.660 1.00 0.00 H new ATOM 0 HG3 PRO W 532 -3.764 -2.791 -6.129 1.00 0.00 H new ATOM 0 HD2 PRO W 532 -2.569 -2.925 -3.370 1.00 0.00 H new ATOM 0 HD3 PRO W 532 -3.796 -1.836 -3.987 1.00 0.00 H new ATOM 160 N PRO W 533 -4.728 -7.365 -4.571 1.00 0.00 N ATOM 161 CA PRO W 533 -4.766 -8.743 -4.057 1.00 0.00 C ATOM 162 C PRO W 533 -3.492 -9.212 -3.373 1.00 0.00 C ATOM 163 O PRO W 533 -3.480 -10.265 -2.736 1.00 0.00 O ATOM 164 CB PRO W 533 -4.993 -9.590 -5.311 1.00 0.00 C ATOM 165 CG PRO W 533 -5.459 -8.637 -6.357 1.00 0.00 C ATOM 166 CD PRO W 533 -4.781 -7.341 -6.041 1.00 0.00 C ATOM 0 HA PRO W 533 -5.533 -8.823 -3.287 1.00 0.00 H new ATOM 0 HB2 PRO W 533 -4.075 -10.091 -5.618 1.00 0.00 H new ATOM 0 HB3 PRO W 533 -5.735 -10.368 -5.130 1.00 0.00 H new ATOM 0 HG2 PRO W 533 -5.193 -8.987 -7.354 1.00 0.00 H new ATOM 0 HG3 PRO W 533 -6.543 -8.529 -6.336 1.00 0.00 H new ATOM 0 HD2 PRO W 533 -3.786 -7.284 -6.483 1.00 0.00 H new ATOM 0 HD3 PRO W 533 -5.345 -6.486 -6.414 1.00 0.00 H new ATOM 174 N ARG W 534 -2.423 -8.461 -3.516 1.00 0.00 N ATOM 175 CA ARG W 534 -1.156 -8.857 -2.911 1.00 0.00 C ATOM 176 C ARG W 534 -0.385 -7.662 -2.378 1.00 0.00 C ATOM 177 O ARG W 534 0.824 -7.554 -2.578 1.00 0.00 O ATOM 178 CB ARG W 534 -0.304 -9.618 -3.926 1.00 0.00 C ATOM 179 CG ARG W 534 -0.770 -11.047 -4.163 1.00 0.00 C ATOM 180 CD ARG W 534 -0.241 -11.990 -3.095 1.00 0.00 C ATOM 181 NE ARG W 534 -0.450 -13.392 -3.449 1.00 0.00 N ATOM 182 CZ ARG W 534 0.329 -14.062 -4.290 1.00 0.00 C ATOM 183 NH1 ARG W 534 1.359 -13.460 -4.867 1.00 0.00 N ATOM 184 NH2 ARG W 534 0.080 -15.337 -4.555 1.00 0.00 N ATOM 0 H ARG W 534 -2.397 -7.584 -4.036 1.00 0.00 H new ATOM 0 HA ARG W 534 -1.384 -9.507 -2.066 1.00 0.00 H new ATOM 0 HB2 ARG W 534 -0.315 -9.079 -4.874 1.00 0.00 H new ATOM 0 HB3 ARG W 534 0.730 -9.634 -3.581 1.00 0.00 H new ATOM 0 HG2 ARG W 534 -1.860 -11.079 -4.171 1.00 0.00 H new ATOM 0 HG3 ARG W 534 -0.434 -11.382 -5.144 1.00 0.00 H new ATOM 0 HD2 ARG W 534 0.823 -11.809 -2.947 1.00 0.00 H new ATOM 0 HD3 ARG W 534 -0.736 -11.778 -2.147 1.00 0.00 H new ATOM 0 HE ARG W 534 -1.238 -13.883 -3.027 1.00 0.00 H new ATOM 0 HH11 ARG W 534 1.555 -12.480 -4.665 1.00 0.00 H new ATOM 0 HH12 ARG W 534 1.956 -13.977 -5.513 1.00 0.00 H new ATOM 0 HH21 ARG W 534 -0.711 -15.805 -4.113 1.00 0.00 H new ATOM 0 HH22 ARG W 534 0.680 -15.850 -5.201 1.00 0.00 H new ATOM 198 N TRP W 535 -1.083 -6.764 -1.700 1.00 0.00 N ATOM 199 CA TRP W 535 -0.438 -5.581 -1.145 1.00 0.00 C ATOM 200 C TRP W 535 -0.974 -5.224 0.235 1.00 0.00 C ATOM 201 O TRP W 535 -1.974 -5.778 0.693 1.00 0.00 O ATOM 202 CB TRP W 535 -0.605 -4.395 -2.085 1.00 0.00 C ATOM 203 CG TRP W 535 0.022 -4.615 -3.423 1.00 0.00 C ATOM 204 CD1 TRP W 535 -0.355 -5.525 -4.365 1.00 0.00 C ATOM 205 CD2 TRP W 535 1.142 -3.914 -3.964 1.00 0.00 C ATOM 206 NE1 TRP W 535 0.455 -5.427 -5.467 1.00 0.00 N ATOM 207 CE2 TRP W 535 1.385 -4.441 -5.246 1.00 0.00 C ATOM 208 CE3 TRP W 535 1.960 -2.884 -3.492 1.00 0.00 C ATOM 209 CZ2 TRP W 535 2.414 -3.972 -6.057 1.00 0.00 C ATOM 210 CZ3 TRP W 535 2.981 -2.420 -4.298 1.00 0.00 C ATOM 211 CH2 TRP W 535 3.199 -2.964 -5.570 1.00 0.00 C ATOM 0 H TRP W 535 -2.085 -6.829 -1.521 1.00 0.00 H new ATOM 0 HA TRP W 535 0.621 -5.817 -1.037 1.00 0.00 H new ATOM 0 HB2 TRP W 535 -1.667 -4.191 -2.217 1.00 0.00 H new ATOM 0 HB3 TRP W 535 -0.165 -3.510 -1.625 1.00 0.00 H new ATOM 0 HD1 TRP W 535 -1.173 -6.222 -4.259 1.00 0.00 H new ATOM 0 HE1 TRP W 535 0.379 -5.993 -6.312 1.00 0.00 H new ATOM 0 HE3 TRP W 535 1.796 -2.458 -2.513 1.00 0.00 H new ATOM 0 HZ2 TRP W 535 2.587 -4.390 -7.038 1.00 0.00 H new ATOM 0 HZ3 TRP W 535 3.621 -1.626 -3.942 1.00 0.00 H new ATOM 0 HH2 TRP W 535 4.004 -2.579 -6.179 1.00 0.00 H new ATOM 222 N SER W 536 -0.293 -4.286 0.889 1.00 0.00 N ATOM 223 CA SER W 536 -0.682 -3.833 2.218 1.00 0.00 C ATOM 224 C SER W 536 -0.549 -2.318 2.327 1.00 0.00 C ATOM 225 O SER W 536 -0.517 -1.613 1.318 1.00 0.00 O ATOM 226 CB SER W 536 0.183 -4.510 3.282 1.00 0.00 C ATOM 227 OG SER W 536 -0.618 -5.154 4.257 1.00 0.00 O ATOM 0 H SER W 536 0.536 -3.824 0.515 1.00 0.00 H new ATOM 0 HA SER W 536 -1.725 -4.105 2.382 1.00 0.00 H new ATOM 0 HB2 SER W 536 0.842 -5.238 2.810 1.00 0.00 H new ATOM 0 HB3 SER W 536 0.820 -3.768 3.763 1.00 0.00 H new ATOM 0 HG SER W 536 -0.041 -5.580 4.925 1.00 0.00 H new ATOM 233 N MET W 537 -0.468 -1.822 3.556 1.00 0.00 N ATOM 234 CA MET W 537 -0.334 -0.391 3.799 1.00 0.00 C ATOM 235 C MET W 537 0.449 -0.137 5.082 1.00 0.00 C ATOM 236 O MET W 537 0.048 -0.574 6.160 1.00 0.00 O ATOM 237 CB MET W 537 -1.715 0.263 3.886 1.00 0.00 C ATOM 238 CG MET W 537 -2.300 0.626 2.530 1.00 0.00 C ATOM 239 SD MET W 537 -3.872 1.499 2.662 1.00 0.00 S ATOM 240 CE MET W 537 -3.310 3.151 3.067 1.00 0.00 C ATOM 0 H MET W 537 -0.493 -2.392 4.402 1.00 0.00 H new ATOM 0 HA MET W 537 0.213 0.050 2.966 1.00 0.00 H new ATOM 0 HB2 MET W 537 -2.398 -0.415 4.398 1.00 0.00 H new ATOM 0 HB3 MET W 537 -1.644 1.164 4.495 1.00 0.00 H new ATOM 0 HG2 MET W 537 -1.588 1.247 1.986 1.00 0.00 H new ATOM 0 HG3 MET W 537 -2.442 -0.283 1.945 1.00 0.00 H new ATOM 0 HE1 MET W 537 -3.916 3.553 3.879 1.00 0.00 H new ATOM 0 HE2 MET W 537 -2.266 3.114 3.377 1.00 0.00 H new ATOM 0 HE3 MET W 537 -3.406 3.793 2.191 1.00 0.00 H new ATOM 250 N GLN W 538 1.572 0.563 4.958 1.00 0.00 N ATOM 251 CA GLN W 538 2.411 0.863 6.112 1.00 0.00 C ATOM 252 C GLN W 538 3.131 2.195 5.941 1.00 0.00 C ATOM 253 O GLN W 538 3.630 2.511 4.861 1.00 0.00 O ATOM 254 CB GLN W 538 3.432 -0.258 6.326 1.00 0.00 C ATOM 255 CG GLN W 538 4.321 -0.047 7.541 1.00 0.00 C ATOM 256 CD GLN W 538 4.080 -1.077 8.627 1.00 0.00 C ATOM 257 OE1 GLN W 538 2.941 -1.319 9.028 1.00 0.00 O ATOM 258 NE2 GLN W 538 5.155 -1.691 9.110 1.00 0.00 N ATOM 0 H GLN W 538 1.921 0.932 4.073 1.00 0.00 H new ATOM 0 HA GLN W 538 1.765 0.936 6.987 1.00 0.00 H new ATOM 0 HB2 GLN W 538 2.903 -1.205 6.433 1.00 0.00 H new ATOM 0 HB3 GLN W 538 4.058 -0.342 5.438 1.00 0.00 H new ATOM 0 HG2 GLN W 538 5.366 -0.087 7.233 1.00 0.00 H new ATOM 0 HG3 GLN W 538 4.146 0.950 7.946 1.00 0.00 H new ATOM 0 HE21 GLN W 538 6.080 -1.459 8.748 1.00 0.00 H new ATOM 0 HE22 GLN W 538 5.055 -2.394 9.842 1.00 0.00 H new ATOM 267 N VAL W 539 3.187 2.972 7.020 1.00 0.00 N ATOM 268 CA VAL W 539 3.852 4.268 6.999 1.00 0.00 C ATOM 269 C VAL W 539 5.353 4.105 7.198 1.00 0.00 C ATOM 270 O VAL W 539 5.795 3.414 8.115 1.00 0.00 O ATOM 271 CB VAL W 539 3.295 5.203 8.088 1.00 0.00 C ATOM 272 CG1 VAL W 539 3.882 6.600 7.950 1.00 0.00 C ATOM 273 CG2 VAL W 539 1.775 5.246 8.025 1.00 0.00 C ATOM 0 H VAL W 539 2.778 2.724 7.921 1.00 0.00 H new ATOM 0 HA VAL W 539 3.660 4.714 6.023 1.00 0.00 H new ATOM 0 HB VAL W 539 3.586 4.810 9.062 1.00 0.00 H new ATOM 0 HG11 VAL W 539 3.475 7.244 8.729 1.00 0.00 H new ATOM 0 HG12 VAL W 539 4.966 6.551 8.050 1.00 0.00 H new ATOM 0 HG13 VAL W 539 3.626 7.007 6.972 1.00 0.00 H new ATOM 0 HG21 VAL W 539 1.397 5.911 8.801 1.00 0.00 H new ATOM 0 HG22 VAL W 539 1.462 5.614 7.048 1.00 0.00 H new ATOM 0 HG23 VAL W 539 1.376 4.244 8.180 1.00 0.00 H new ATOM 283 N ALA W 540 6.134 4.738 6.330 1.00 0.00 N ATOM 284 CA ALA W 540 7.586 4.650 6.410 1.00 0.00 C ATOM 285 C ALA W 540 8.173 5.831 7.180 1.00 0.00 C ATOM 286 O ALA W 540 7.569 6.901 7.249 1.00 0.00 O ATOM 287 CB ALA W 540 8.187 4.576 5.015 1.00 0.00 C ATOM 0 H ALA W 540 5.787 5.316 5.565 1.00 0.00 H new ATOM 0 HA ALA W 540 7.838 3.739 6.953 1.00 0.00 H new ATOM 0 HB1 ALA W 540 9.272 4.511 5.089 1.00 0.00 H new ATOM 0 HB2 ALA W 540 7.805 3.694 4.500 1.00 0.00 H new ATOM 0 HB3 ALA W 540 7.915 5.470 4.454 1.00 0.00 H new ATOM 293 N PRO W 541 9.368 5.648 7.768 1.00 0.00 N ATOM 294 CA PRO W 541 10.042 6.703 8.532 1.00 0.00 C ATOM 295 C PRO W 541 10.405 7.900 7.658 1.00 0.00 C ATOM 296 O PRO W 541 10.609 9.007 8.155 1.00 0.00 O ATOM 297 CB PRO W 541 11.308 6.020 9.059 1.00 0.00 C ATOM 298 CG PRO W 541 11.525 4.856 8.155 1.00 0.00 C ATOM 299 CD PRO W 541 10.158 4.405 7.730 1.00 0.00 C ATOM 0 HA PRO W 541 9.406 7.104 9.321 1.00 0.00 H new ATOM 0 HB2 PRO W 541 12.160 6.699 9.039 1.00 0.00 H new ATOM 0 HB3 PRO W 541 11.181 5.698 10.093 1.00 0.00 H new ATOM 0 HG2 PRO W 541 12.129 5.138 7.293 1.00 0.00 H new ATOM 0 HG3 PRO W 541 12.058 4.056 8.669 1.00 0.00 H new ATOM 0 HD2 PRO W 541 10.171 3.966 6.732 1.00 0.00 H new ATOM 0 HD3 PRO W 541 9.755 3.650 8.405 1.00 0.00 H new ATOM 307 N ASN W 542 10.478 7.669 6.350 1.00 0.00 N ATOM 308 CA ASN W 542 10.811 8.725 5.404 1.00 0.00 C ATOM 309 C ASN W 542 9.875 9.916 5.575 1.00 0.00 C ATOM 310 O ASN W 542 10.310 11.068 5.564 1.00 0.00 O ATOM 311 CB ASN W 542 10.728 8.194 3.972 1.00 0.00 C ATOM 312 CG ASN W 542 11.070 9.249 2.939 1.00 0.00 C ATOM 313 OD1 ASN W 542 11.658 10.282 3.259 1.00 0.00 O ATOM 314 ND2 ASN W 542 10.699 8.994 1.689 1.00 0.00 N ATOM 0 H ASN W 542 10.310 6.758 5.923 1.00 0.00 H new ATOM 0 HA ASN W 542 11.830 9.056 5.602 1.00 0.00 H new ATOM 0 HB2 ASN W 542 11.408 7.349 3.862 1.00 0.00 H new ATOM 0 HB3 ASN W 542 9.721 7.820 3.785 1.00 0.00 H new ATOM 0 HD21 ASN W 542 10.900 9.668 0.950 1.00 0.00 H new ATOM 0 HD22 ASN W 542 10.213 8.124 1.468 1.00 0.00 H new ATOM 321 N GLY W 543 8.587 9.630 5.739 1.00 0.00 N ATOM 322 CA GLY W 543 7.611 10.689 5.914 1.00 0.00 C ATOM 323 C GLY W 543 6.337 10.461 5.119 1.00 0.00 C ATOM 324 O GLY W 543 5.343 11.156 5.324 1.00 0.00 O ATOM 0 H GLY W 543 8.203 8.685 5.754 1.00 0.00 H new ATOM 0 HA2 GLY W 543 7.362 10.775 6.972 1.00 0.00 H new ATOM 0 HA3 GLY W 543 8.055 11.638 5.613 1.00 0.00 H new ATOM 328 N ARG W 544 6.362 9.490 4.209 1.00 0.00 N ATOM 329 CA ARG W 544 5.194 9.189 3.388 1.00 0.00 C ATOM 330 C ARG W 544 4.847 7.708 3.441 1.00 0.00 C ATOM 331 O ARG W 544 5.730 6.854 3.505 1.00 0.00 O ATOM 332 CB ARG W 544 5.435 9.622 1.938 1.00 0.00 C ATOM 333 CG ARG W 544 6.409 8.730 1.180 1.00 0.00 C ATOM 334 CD ARG W 544 7.849 9.164 1.396 1.00 0.00 C ATOM 335 NE ARG W 544 8.577 9.290 0.137 1.00 0.00 N ATOM 336 CZ ARG W 544 8.490 10.350 -0.660 1.00 0.00 C ATOM 337 NH1 ARG W 544 7.711 11.370 -0.327 1.00 0.00 N ATOM 338 NH2 ARG W 544 9.183 10.393 -1.790 1.00 0.00 N ATOM 0 H ARG W 544 7.174 8.902 4.023 1.00 0.00 H new ATOM 0 HA ARG W 544 4.350 9.749 3.791 1.00 0.00 H new ATOM 0 HB2 ARG W 544 4.482 9.633 1.410 1.00 0.00 H new ATOM 0 HB3 ARG W 544 5.814 10.644 1.933 1.00 0.00 H new ATOM 0 HG2 ARG W 544 6.287 7.697 1.506 1.00 0.00 H new ATOM 0 HG3 ARG W 544 6.176 8.758 0.116 1.00 0.00 H new ATOM 0 HD2 ARG W 544 7.865 10.119 1.921 1.00 0.00 H new ATOM 0 HD3 ARG W 544 8.354 8.440 2.036 1.00 0.00 H new ATOM 0 HE ARG W 544 9.186 8.522 -0.147 1.00 0.00 H new ATOM 0 HH11 ARG W 544 7.177 11.342 0.542 1.00 0.00 H new ATOM 0 HH12 ARG W 544 7.645 12.183 -0.940 1.00 0.00 H new ATOM 0 HH21 ARG W 544 9.785 9.611 -2.049 1.00 0.00 H new ATOM 0 HH22 ARG W 544 9.114 11.208 -2.400 1.00 0.00 H new ATOM 352 N THR W 545 3.552 7.410 3.400 1.00 0.00 N ATOM 353 CA THR W 545 3.092 6.031 3.429 1.00 0.00 C ATOM 354 C THR W 545 3.442 5.331 2.126 1.00 0.00 C ATOM 355 O THR W 545 3.452 5.949 1.062 1.00 0.00 O ATOM 356 CB THR W 545 1.573 5.935 3.646 1.00 0.00 C ATOM 357 OG1 THR W 545 0.944 7.170 3.281 1.00 0.00 O ATOM 358 CG2 THR W 545 1.251 5.607 5.096 1.00 0.00 C ATOM 0 H THR W 545 2.807 8.104 3.347 1.00 0.00 H new ATOM 0 HA THR W 545 3.594 5.547 4.267 1.00 0.00 H new ATOM 0 HB THR W 545 1.191 5.133 3.015 1.00 0.00 H new ATOM 0 HG1 THR W 545 -0.023 7.098 3.421 1.00 0.00 H new ATOM 0 HG21 THR W 545 0.170 5.545 5.224 1.00 0.00 H new ATOM 0 HG22 THR W 545 1.704 4.652 5.362 1.00 0.00 H new ATOM 0 HG23 THR W 545 1.648 6.389 5.743 1.00 0.00 H new ATOM 366 N PHE W 546 3.737 4.044 2.216 1.00 0.00 N ATOM 367 CA PHE W 546 4.095 3.270 1.042 1.00 0.00 C ATOM 368 C PHE W 546 3.187 2.057 0.886 1.00 0.00 C ATOM 369 O PHE W 546 2.368 1.763 1.757 1.00 0.00 O ATOM 370 CB PHE W 546 5.547 2.820 1.144 1.00 0.00 C ATOM 371 CG PHE W 546 5.850 2.072 2.409 1.00 0.00 C ATOM 372 CD1 PHE W 546 6.068 2.750 3.600 1.00 0.00 C ATOM 373 CD2 PHE W 546 5.917 0.688 2.409 1.00 0.00 C ATOM 374 CE1 PHE W 546 6.347 2.056 4.765 1.00 0.00 C ATOM 375 CE2 PHE W 546 6.196 -0.008 3.569 1.00 0.00 C ATOM 376 CZ PHE W 546 6.411 0.677 4.748 1.00 0.00 C ATOM 0 H PHE W 546 3.735 3.516 3.089 1.00 0.00 H new ATOM 0 HA PHE W 546 3.970 3.904 0.164 1.00 0.00 H new ATOM 0 HB2 PHE W 546 5.784 2.186 0.290 1.00 0.00 H new ATOM 0 HB3 PHE W 546 6.196 3.694 1.083 1.00 0.00 H new ATOM 0 HD1 PHE W 546 6.020 3.829 3.618 1.00 0.00 H new ATOM 0 HD2 PHE W 546 5.749 0.146 1.490 1.00 0.00 H new ATOM 0 HE1 PHE W 546 6.515 2.593 5.687 1.00 0.00 H new ATOM 0 HE2 PHE W 546 6.246 -1.087 3.554 1.00 0.00 H new ATOM 0 HZ PHE W 546 6.629 0.135 5.656 1.00 0.00 H new ATOM 386 N PHE W 547 3.342 1.355 -0.230 1.00 0.00 N ATOM 387 CA PHE W 547 2.540 0.169 -0.503 1.00 0.00 C ATOM 388 C PHE W 547 3.412 -1.065 -0.602 1.00 0.00 C ATOM 389 O PHE W 547 4.331 -1.130 -1.417 1.00 0.00 O ATOM 390 CB PHE W 547 1.746 0.345 -1.793 1.00 0.00 C ATOM 391 CG PHE W 547 0.268 0.482 -1.569 1.00 0.00 C ATOM 392 CD1 PHE W 547 -0.273 1.682 -1.138 1.00 0.00 C ATOM 393 CD2 PHE W 547 -0.581 -0.589 -1.795 1.00 0.00 C ATOM 394 CE1 PHE W 547 -1.634 1.812 -0.935 1.00 0.00 C ATOM 395 CE2 PHE W 547 -1.941 -0.465 -1.595 1.00 0.00 C ATOM 396 CZ PHE W 547 -2.469 0.736 -1.165 1.00 0.00 C ATOM 0 H PHE W 547 4.015 1.586 -0.960 1.00 0.00 H new ATOM 0 HA PHE W 547 1.846 0.038 0.327 1.00 0.00 H new ATOM 0 HB2 PHE W 547 2.110 1.229 -2.317 1.00 0.00 H new ATOM 0 HB3 PHE W 547 1.930 -0.510 -2.444 1.00 0.00 H new ATOM 0 HD1 PHE W 547 0.376 2.526 -0.958 1.00 0.00 H new ATOM 0 HD2 PHE W 547 -0.174 -1.531 -2.131 1.00 0.00 H new ATOM 0 HE1 PHE W 547 -2.044 2.753 -0.597 1.00 0.00 H new ATOM 0 HE2 PHE W 547 -2.592 -1.308 -1.775 1.00 0.00 H new ATOM 0 HZ PHE W 547 -3.533 0.834 -1.009 1.00 0.00 H new ATOM 406 N ILE W 548 3.111 -2.042 0.236 1.00 0.00 N ATOM 407 CA ILE W 548 3.856 -3.284 0.253 1.00 0.00 C ATOM 408 C ILE W 548 3.348 -4.236 -0.821 1.00 0.00 C ATOM 409 O ILE W 548 2.150 -4.307 -1.084 1.00 0.00 O ATOM 410 CB ILE W 548 3.768 -3.953 1.638 1.00 0.00 C ATOM 411 CG1 ILE W 548 4.417 -3.048 2.686 1.00 0.00 C ATOM 412 CG2 ILE W 548 4.430 -5.326 1.629 1.00 0.00 C ATOM 413 CD1 ILE W 548 3.458 -2.575 3.757 1.00 0.00 C ATOM 0 H ILE W 548 2.352 -1.996 0.916 1.00 0.00 H new ATOM 0 HA ILE W 548 4.900 -3.051 0.043 1.00 0.00 H new ATOM 0 HB ILE W 548 2.717 -4.097 1.890 1.00 0.00 H new ATOM 0 HG12 ILE W 548 5.239 -3.585 3.158 1.00 0.00 H new ATOM 0 HG13 ILE W 548 4.848 -2.180 2.187 1.00 0.00 H new ATOM 0 HG21 ILE W 548 4.352 -5.774 2.620 1.00 0.00 H new ATOM 0 HG22 ILE W 548 3.931 -5.966 0.901 1.00 0.00 H new ATOM 0 HG23 ILE W 548 5.481 -5.221 1.359 1.00 0.00 H new ATOM 0 HD11 ILE W 548 3.988 -1.938 4.465 1.00 0.00 H new ATOM 0 HD12 ILE W 548 2.648 -2.009 3.296 1.00 0.00 H new ATOM 0 HD13 ILE W 548 3.046 -3.436 4.282 1.00 0.00 H new ATOM 425 N ASP W 549 4.270 -4.960 -1.437 1.00 0.00 N ATOM 426 CA ASP W 549 3.928 -5.913 -2.487 1.00 0.00 C ATOM 427 C ASP W 549 4.284 -7.334 -2.063 1.00 0.00 C ATOM 428 O ASP W 549 5.449 -7.649 -1.824 1.00 0.00 O ATOM 429 CB ASP W 549 4.653 -5.556 -3.786 1.00 0.00 C ATOM 430 CG ASP W 549 4.417 -6.576 -4.883 1.00 0.00 C ATOM 431 OD1 ASP W 549 3.345 -6.522 -5.523 1.00 0.00 O ATOM 432 OD2 ASP W 549 5.302 -7.429 -5.102 1.00 0.00 O ATOM 0 H ASP W 549 5.267 -4.906 -1.228 1.00 0.00 H new ATOM 0 HA ASP W 549 2.853 -5.862 -2.657 1.00 0.00 H new ATOM 0 HB2 ASP W 549 4.318 -4.576 -4.127 1.00 0.00 H new ATOM 0 HB3 ASP W 549 5.723 -5.478 -3.591 1.00 0.00 H new ATOM 437 N HIS W 550 3.271 -8.189 -1.971 1.00 0.00 N ATOM 438 CA HIS W 550 3.472 -9.577 -1.574 1.00 0.00 C ATOM 439 C HIS W 550 3.934 -10.424 -2.756 1.00 0.00 C ATOM 440 O HIS W 550 4.664 -11.401 -2.584 1.00 0.00 O ATOM 441 CB HIS W 550 2.177 -10.156 -0.997 1.00 0.00 C ATOM 442 CG HIS W 550 1.628 -9.372 0.155 1.00 0.00 C ATOM 443 ND1 HIS W 550 1.033 -9.995 1.226 1.00 0.00 N ATOM 444 CD2 HIS W 550 1.604 -8.031 0.354 1.00 0.00 C ATOM 445 CE1 HIS W 550 0.663 -9.029 2.047 1.00 0.00 C ATOM 446 NE2 HIS W 550 0.987 -7.821 1.561 1.00 0.00 N ATOM 0 H HIS W 550 2.300 -7.944 -2.167 1.00 0.00 H new ATOM 0 HA HIS W 550 4.249 -9.599 -0.809 1.00 0.00 H new ATOM 0 HB2 HIS W 550 1.426 -10.200 -1.786 1.00 0.00 H new ATOM 0 HB3 HIS W 550 2.360 -11.181 -0.673 1.00 0.00 H new ATOM 0 HD1 HIS W 550 0.904 -10.998 1.359 1.00 0.00 H new ATOM 0 HD2 HIS W 550 1.995 -7.274 -0.310 1.00 0.00 H new ATOM 0 HE1 HIS W 550 0.163 -9.191 2.990 1.00 0.00 H new ATOM 454 N ALA W 551 3.504 -10.044 -3.955 1.00 0.00 N ATOM 455 CA ALA W 551 3.873 -10.770 -5.165 1.00 0.00 C ATOM 456 C ALA W 551 5.377 -11.018 -5.224 1.00 0.00 C ATOM 457 O ALA W 551 5.823 -12.092 -5.630 1.00 0.00 O ATOM 458 CB ALA W 551 3.414 -10.005 -6.398 1.00 0.00 C ATOM 0 H ALA W 551 2.900 -9.238 -4.115 1.00 0.00 H new ATOM 0 HA ALA W 551 3.374 -11.739 -5.143 1.00 0.00 H new ATOM 0 HB1 ALA W 551 3.695 -10.557 -7.295 1.00 0.00 H new ATOM 0 HB2 ALA W 551 2.331 -9.886 -6.370 1.00 0.00 H new ATOM 0 HB3 ALA W 551 3.887 -9.023 -6.414 1.00 0.00 H new ATOM 464 N SER W 552 6.154 -10.019 -4.818 1.00 0.00 N ATOM 465 CA SER W 552 7.609 -10.131 -4.827 1.00 0.00 C ATOM 466 C SER W 552 8.220 -9.715 -3.488 1.00 0.00 C ATOM 467 O SER W 552 9.441 -9.709 -3.336 1.00 0.00 O ATOM 468 CB SER W 552 8.194 -9.268 -5.944 1.00 0.00 C ATOM 469 OG SER W 552 9.121 -10.001 -6.725 1.00 0.00 O ATOM 0 H SER W 552 5.802 -9.124 -4.479 1.00 0.00 H new ATOM 0 HA SER W 552 7.855 -11.179 -5.000 1.00 0.00 H new ATOM 0 HB2 SER W 552 7.390 -8.898 -6.581 1.00 0.00 H new ATOM 0 HB3 SER W 552 8.686 -8.396 -5.514 1.00 0.00 H new ATOM 0 HG SER W 552 9.479 -9.426 -7.433 1.00 0.00 H new ATOM 475 N ARG W 553 7.374 -9.364 -2.521 1.00 0.00 N ATOM 476 CA ARG W 553 7.851 -8.947 -1.208 1.00 0.00 C ATOM 477 C ARG W 553 8.656 -7.656 -1.302 1.00 0.00 C ATOM 478 O ARG W 553 9.812 -7.601 -0.880 1.00 0.00 O ATOM 479 CB ARG W 553 8.706 -10.044 -0.574 1.00 0.00 C ATOM 480 CG ARG W 553 7.949 -11.339 -0.328 1.00 0.00 C ATOM 481 CD ARG W 553 7.120 -11.266 0.943 1.00 0.00 C ATOM 482 NE ARG W 553 7.053 -12.555 1.626 1.00 0.00 N ATOM 483 CZ ARG W 553 6.107 -12.876 2.503 1.00 0.00 C ATOM 484 NH1 ARG W 553 5.156 -12.005 2.803 1.00 0.00 N ATOM 485 NH2 ARG W 553 6.111 -14.071 3.079 1.00 0.00 N ATOM 0 H ARG W 553 6.359 -9.361 -2.623 1.00 0.00 H new ATOM 0 HA ARG W 553 6.979 -8.767 -0.580 1.00 0.00 H new ATOM 0 HB2 ARG W 553 9.559 -10.249 -1.222 1.00 0.00 H new ATOM 0 HB3 ARG W 553 9.105 -9.681 0.373 1.00 0.00 H new ATOM 0 HG2 ARG W 553 7.298 -11.548 -1.177 1.00 0.00 H new ATOM 0 HG3 ARG W 553 8.655 -12.166 -0.256 1.00 0.00 H new ATOM 0 HD2 ARG W 553 7.549 -10.522 1.614 1.00 0.00 H new ATOM 0 HD3 ARG W 553 6.112 -10.932 0.700 1.00 0.00 H new ATOM 0 HE ARG W 553 7.772 -13.248 1.419 1.00 0.00 H new ATOM 0 HH11 ARG W 553 5.148 -11.086 2.361 1.00 0.00 H new ATOM 0 HH12 ARG W 553 4.431 -12.253 3.476 1.00 0.00 H new ATOM 0 HH21 ARG W 553 6.841 -14.745 2.849 1.00 0.00 H new ATOM 0 HH22 ARG W 553 5.384 -14.315 3.752 1.00 0.00 H new ATOM 499 N ARG W 554 8.039 -6.620 -1.858 1.00 0.00 N ATOM 500 CA ARG W 554 8.696 -5.327 -2.009 1.00 0.00 C ATOM 501 C ARG W 554 7.767 -4.198 -1.578 1.00 0.00 C ATOM 502 O ARG W 554 6.766 -4.433 -0.902 1.00 0.00 O ATOM 503 CB ARG W 554 9.133 -5.123 -3.461 1.00 0.00 C ATOM 504 CG ARG W 554 9.869 -6.316 -4.047 1.00 0.00 C ATOM 505 CD ARG W 554 10.340 -6.040 -5.466 1.00 0.00 C ATOM 506 NE ARG W 554 9.225 -5.945 -6.405 1.00 0.00 N ATOM 507 CZ ARG W 554 9.320 -5.387 -7.607 1.00 0.00 C ATOM 508 NH1 ARG W 554 10.477 -4.886 -8.018 1.00 0.00 N ATOM 509 NH2 ARG W 554 8.259 -5.331 -8.400 1.00 0.00 N ATOM 0 H ARG W 554 7.083 -6.650 -2.212 1.00 0.00 H new ATOM 0 HA ARG W 554 9.578 -5.313 -1.368 1.00 0.00 H new ATOM 0 HB2 ARG W 554 8.254 -4.914 -4.070 1.00 0.00 H new ATOM 0 HB3 ARG W 554 9.777 -4.245 -3.518 1.00 0.00 H new ATOM 0 HG2 ARG W 554 10.726 -6.560 -3.419 1.00 0.00 H new ATOM 0 HG3 ARG W 554 9.213 -7.187 -4.043 1.00 0.00 H new ATOM 0 HD2 ARG W 554 10.909 -5.111 -5.484 1.00 0.00 H new ATOM 0 HD3 ARG W 554 11.015 -6.834 -5.785 1.00 0.00 H new ATOM 0 HE ARG W 554 8.323 -6.328 -6.122 1.00 0.00 H new ATOM 0 HH11 ARG W 554 11.296 -4.929 -7.411 1.00 0.00 H new ATOM 0 HH12 ARG W 554 10.548 -4.458 -8.941 1.00 0.00 H new ATOM 0 HH21 ARG W 554 7.368 -5.717 -8.088 1.00 0.00 H new ATOM 0 HH22 ARG W 554 8.334 -4.902 -9.322 1.00 0.00 H new ATOM 523 N THR W 555 8.098 -2.973 -1.975 1.00 0.00 N ATOM 524 CA THR W 555 7.281 -1.816 -1.627 1.00 0.00 C ATOM 525 C THR W 555 7.480 -0.675 -2.616 1.00 0.00 C ATOM 526 O THR W 555 8.289 -0.768 -3.538 1.00 0.00 O ATOM 527 CB THR W 555 7.599 -1.300 -0.212 1.00 0.00 C ATOM 528 OG1 THR W 555 8.862 -0.625 -0.207 1.00 0.00 O ATOM 529 CG2 THR W 555 7.625 -2.441 0.794 1.00 0.00 C ATOM 0 H THR W 555 8.922 -2.757 -2.535 1.00 0.00 H new ATOM 0 HA THR W 555 6.245 -2.152 -1.663 1.00 0.00 H new ATOM 0 HB THR W 555 6.813 -0.603 0.077 1.00 0.00 H new ATOM 0 HG1 THR W 555 9.398 -0.929 -0.969 1.00 0.00 H new ATOM 0 HG21 THR W 555 7.852 -2.047 1.785 1.00 0.00 H new ATOM 0 HG22 THR W 555 6.652 -2.932 0.813 1.00 0.00 H new ATOM 0 HG23 THR W 555 8.390 -3.162 0.506 1.00 0.00 H new ATOM 537 N THR W 556 6.735 0.405 -2.408 1.00 0.00 N ATOM 538 CA THR W 556 6.822 1.577 -3.270 1.00 0.00 C ATOM 539 C THR W 556 6.108 2.767 -2.646 1.00 0.00 C ATOM 540 O THR W 556 5.263 2.608 -1.765 1.00 0.00 O ATOM 541 CB THR W 556 6.215 1.307 -4.658 1.00 0.00 C ATOM 542 OG1 THR W 556 5.987 2.546 -5.342 1.00 0.00 O ATOM 543 CG2 THR W 556 4.905 0.542 -4.536 1.00 0.00 C ATOM 0 H THR W 556 6.062 0.493 -1.647 1.00 0.00 H new ATOM 0 HA THR W 556 7.882 1.804 -3.384 1.00 0.00 H new ATOM 0 HB THR W 556 6.920 0.701 -5.227 1.00 0.00 H new ATOM 0 HG1 THR W 556 5.099 2.532 -5.757 1.00 0.00 H new ATOM 0 HG21 THR W 556 4.494 0.363 -5.530 1.00 0.00 H new ATOM 0 HG22 THR W 556 5.085 -0.412 -4.040 1.00 0.00 H new ATOM 0 HG23 THR W 556 4.195 1.127 -3.950 1.00 0.00 H new ATOM 551 N TRP W 557 6.451 3.962 -3.110 1.00 0.00 N ATOM 552 CA TRP W 557 5.841 5.187 -2.602 1.00 0.00 C ATOM 553 C TRP W 557 4.506 5.484 -3.286 1.00 0.00 C ATOM 554 O TRP W 557 3.947 6.568 -3.117 1.00 0.00 O ATOM 555 CB TRP W 557 6.784 6.374 -2.802 1.00 0.00 C ATOM 556 CG TRP W 557 8.047 6.275 -2.008 1.00 0.00 C ATOM 557 CD1 TRP W 557 9.324 6.419 -2.470 1.00 0.00 C ATOM 558 CD2 TRP W 557 8.153 6.010 -0.609 1.00 0.00 C ATOM 559 NE1 TRP W 557 10.219 6.261 -1.438 1.00 0.00 N ATOM 560 CE2 TRP W 557 9.523 6.009 -0.284 1.00 0.00 C ATOM 561 CE3 TRP W 557 7.220 5.776 0.399 1.00 0.00 C ATOM 562 CZ2 TRP W 557 9.979 5.781 1.011 1.00 0.00 C ATOM 563 CZ3 TRP W 557 7.673 5.550 1.685 1.00 0.00 C ATOM 564 CH2 TRP W 557 9.042 5.555 1.981 1.00 0.00 C ATOM 0 H TRP W 557 7.149 4.110 -3.838 1.00 0.00 H new ATOM 0 HA TRP W 557 5.655 5.036 -1.539 1.00 0.00 H new ATOM 0 HB2 TRP W 557 7.035 6.454 -3.860 1.00 0.00 H new ATOM 0 HB3 TRP W 557 6.263 7.291 -2.528 1.00 0.00 H new ATOM 0 HD1 TRP W 557 9.592 6.627 -3.495 1.00 0.00 H new ATOM 0 HE1 TRP W 557 11.234 6.321 -1.518 1.00 0.00 H new ATOM 0 HE3 TRP W 557 6.163 5.771 0.179 1.00 0.00 H new ATOM 0 HZ2 TRP W 557 11.034 5.783 1.241 1.00 0.00 H new ATOM 0 HZ3 TRP W 557 6.960 5.366 2.475 1.00 0.00 H new ATOM 0 HH2 TRP W 557 9.364 5.377 2.996 1.00 0.00 H new ATOM 575 N ILE W 558 3.997 4.529 -4.062 1.00 0.00 N ATOM 576 CA ILE W 558 2.736 4.720 -4.764 1.00 0.00 C ATOM 577 C ILE W 558 1.811 3.523 -4.575 1.00 0.00 C ATOM 578 O ILE W 558 2.267 2.388 -4.433 1.00 0.00 O ATOM 579 CB ILE W 558 2.973 4.955 -6.266 1.00 0.00 C ATOM 580 CG1 ILE W 558 4.094 5.984 -6.462 1.00 0.00 C ATOM 581 CG2 ILE W 558 1.685 5.405 -6.945 1.00 0.00 C ATOM 582 CD1 ILE W 558 3.653 7.421 -6.264 1.00 0.00 C ATOM 0 H ILE W 558 4.437 3.622 -4.218 1.00 0.00 H new ATOM 0 HA ILE W 558 2.259 5.602 -4.337 1.00 0.00 H new ATOM 0 HB ILE W 558 3.282 4.018 -6.730 1.00 0.00 H new ATOM 0 HG12 ILE W 558 4.902 5.763 -5.764 1.00 0.00 H new ATOM 0 HG13 ILE W 558 4.502 5.875 -7.467 1.00 0.00 H new ATOM 0 HG21 ILE W 558 1.871 5.567 -8.007 1.00 0.00 H new ATOM 0 HG22 ILE W 558 0.922 4.636 -6.823 1.00 0.00 H new ATOM 0 HG23 ILE W 558 1.340 6.334 -6.491 1.00 0.00 H new ATOM 0 HD11 ILE W 558 4.502 8.087 -6.420 1.00 0.00 H new ATOM 0 HD12 ILE W 558 2.867 7.662 -6.979 1.00 0.00 H new ATOM 0 HD13 ILE W 558 3.273 7.549 -5.250 1.00 0.00 H new ATOM 594 N ASP W 559 0.510 3.788 -4.562 1.00 0.00 N ATOM 595 CA ASP W 559 -0.485 2.739 -4.377 1.00 0.00 C ATOM 596 C ASP W 559 -0.915 2.134 -5.715 1.00 0.00 C ATOM 597 O ASP W 559 -1.562 2.801 -6.522 1.00 0.00 O ATOM 598 CB ASP W 559 -1.708 3.304 -3.651 1.00 0.00 C ATOM 599 CG ASP W 559 -1.325 4.244 -2.525 1.00 0.00 C ATOM 600 OD1 ASP W 559 -0.129 4.287 -2.168 1.00 0.00 O ATOM 601 OD2 ASP W 559 -2.221 4.937 -1.998 1.00 0.00 O ATOM 0 H ASP W 559 0.119 4.723 -4.678 1.00 0.00 H new ATOM 0 HA ASP W 559 -0.032 1.950 -3.777 1.00 0.00 H new ATOM 0 HB2 ASP W 559 -2.339 3.834 -4.365 1.00 0.00 H new ATOM 0 HB3 ASP W 559 -2.301 2.482 -3.250 1.00 0.00 H new ATOM 606 N PRO W 560 -0.571 0.855 -5.973 1.00 0.00 N ATOM 607 CA PRO W 560 -0.942 0.182 -7.219 1.00 0.00 C ATOM 608 C PRO W 560 -2.441 0.252 -7.470 1.00 0.00 C ATOM 609 O PRO W 560 -2.893 0.285 -8.614 1.00 0.00 O ATOM 610 CB PRO W 560 -0.504 -1.275 -7.010 1.00 0.00 C ATOM 611 CG PRO W 560 -0.187 -1.403 -5.557 1.00 0.00 C ATOM 612 CD PRO W 560 0.190 -0.031 -5.080 1.00 0.00 C ATOM 0 HA PRO W 560 -0.472 0.648 -8.085 1.00 0.00 H new ATOM 0 HB2 PRO W 560 -1.296 -1.966 -7.299 1.00 0.00 H new ATOM 0 HB3 PRO W 560 0.366 -1.513 -7.622 1.00 0.00 H new ATOM 0 HG2 PRO W 560 -1.046 -1.783 -5.005 1.00 0.00 H new ATOM 0 HG3 PRO W 560 0.630 -2.107 -5.399 1.00 0.00 H new ATOM 0 HD2 PRO W 560 -0.081 0.121 -4.035 1.00 0.00 H new ATOM 0 HD3 PRO W 560 1.263 0.142 -5.159 1.00 0.00 H new ATOM 620 N ARG W 561 -3.206 0.276 -6.385 1.00 0.00 N ATOM 621 CA ARG W 561 -4.660 0.346 -6.476 1.00 0.00 C ATOM 622 C ARG W 561 -5.109 1.667 -7.099 1.00 0.00 C ATOM 623 O ARG W 561 -6.231 1.778 -7.592 1.00 0.00 O ATOM 624 CB ARG W 561 -5.299 0.167 -5.096 1.00 0.00 C ATOM 625 CG ARG W 561 -4.546 0.853 -3.964 1.00 0.00 C ATOM 626 CD ARG W 561 -5.376 0.898 -2.690 1.00 0.00 C ATOM 627 NE ARG W 561 -5.234 2.168 -1.990 1.00 0.00 N ATOM 628 CZ ARG W 561 -5.505 2.338 -0.700 1.00 0.00 C ATOM 629 NH1 ARG W 561 -5.884 1.310 0.048 1.00 0.00 N ATOM 630 NH2 ARG W 561 -5.392 3.539 -0.157 1.00 0.00 N ATOM 0 H ARG W 561 -2.844 0.248 -5.432 1.00 0.00 H new ATOM 0 HA ARG W 561 -4.992 -0.467 -7.122 1.00 0.00 H new ATOM 0 HB2 ARG W 561 -6.317 0.555 -5.127 1.00 0.00 H new ATOM 0 HB3 ARG W 561 -5.370 -0.898 -4.877 1.00 0.00 H new ATOM 0 HG2 ARG W 561 -3.613 0.323 -3.773 1.00 0.00 H new ATOM 0 HG3 ARG W 561 -4.282 1.867 -4.263 1.00 0.00 H new ATOM 0 HD2 ARG W 561 -6.425 0.735 -2.935 1.00 0.00 H new ATOM 0 HD3 ARG W 561 -5.072 0.085 -2.031 1.00 0.00 H new ATOM 0 HE ARG W 561 -4.907 2.975 -2.522 1.00 0.00 H new ATOM 0 HH11 ARG W 561 -5.969 0.382 -0.366 1.00 0.00 H new ATOM 0 HH12 ARG W 561 -6.090 1.448 1.037 1.00 0.00 H new ATOM 0 HH21 ARG W 561 -5.098 4.331 -0.728 1.00 0.00 H new ATOM 0 HH22 ARG W 561 -5.599 3.673 0.833 1.00 0.00 H new ATOM 644 N ASN W 562 -4.227 2.666 -7.081 1.00 0.00 N ATOM 645 CA ASN W 562 -4.540 3.972 -7.651 1.00 0.00 C ATOM 646 C ASN W 562 -3.387 4.484 -8.509 1.00 0.00 C ATOM 647 O ASN W 562 -3.501 4.566 -9.733 1.00 0.00 O ATOM 648 CB ASN W 562 -4.849 4.981 -6.542 1.00 0.00 C ATOM 649 CG ASN W 562 -5.749 4.403 -5.470 1.00 0.00 C ATOM 650 OD1 ASN W 562 -6.769 3.782 -5.766 1.00 0.00 O ATOM 651 ND2 ASN W 562 -5.376 4.609 -4.213 1.00 0.00 N ATOM 0 H ASN W 562 -3.293 2.594 -6.678 1.00 0.00 H new ATOM 0 HA ASN W 562 -5.420 3.858 -8.284 1.00 0.00 H new ATOM 0 HB2 ASN W 562 -3.916 5.315 -6.088 1.00 0.00 H new ATOM 0 HB3 ASN W 562 -5.325 5.860 -6.977 1.00 0.00 H new ATOM 0 HD21 ASN W 562 -5.943 4.246 -3.447 1.00 0.00 H new ATOM 0 HD22 ASN W 562 -4.522 5.130 -4.013 1.00 0.00 H new ATOM 658 N GLY W 563 -2.277 4.826 -7.862 1.00 0.00 N ATOM 659 CA GLY W 563 -1.122 5.325 -8.582 1.00 0.00 C ATOM 660 C GLY W 563 -0.764 6.747 -8.195 1.00 0.00 C ATOM 661 O GLY W 563 -0.454 7.572 -9.053 1.00 0.00 O ATOM 0 H GLY W 563 -2.158 4.766 -6.851 1.00 0.00 H new ATOM 0 HA2 GLY W 563 -0.269 4.674 -8.389 1.00 0.00 H new ATOM 0 HA3 GLY W 563 -1.320 5.283 -9.653 1.00 0.00 H new ATOM 727 N GLY P 228 13.678 7.008 1.623 1.00 0.00 N ATOM 728 CA GLY P 228 14.037 5.873 2.454 1.00 0.00 C ATOM 729 C GLY P 228 12.905 4.872 2.594 1.00 0.00 C ATOM 730 O GLY P 228 12.227 4.832 3.621 1.00 0.00 O ATOM 0 HA2 GLY P 228 14.907 5.375 2.026 1.00 0.00 H new ATOM 0 HA3 GLY P 228 14.327 6.228 3.443 1.00 0.00 H new ATOM 734 N LEU P 229 12.701 4.063 1.560 1.00 0.00 N ATOM 735 CA LEU P 229 11.644 3.060 1.570 1.00 0.00 C ATOM 736 C LEU P 229 12.159 1.730 2.123 1.00 0.00 C ATOM 737 O LEU P 229 12.961 1.054 1.478 1.00 0.00 O ATOM 738 CB LEU P 229 11.098 2.853 0.155 1.00 0.00 C ATOM 739 CG LEU P 229 10.013 1.785 0.030 1.00 0.00 C ATOM 740 CD1 LEU P 229 8.889 2.045 1.022 1.00 0.00 C ATOM 741 CD2 LEU P 229 9.474 1.738 -1.392 1.00 0.00 C ATOM 0 H LEU P 229 13.255 4.083 0.704 1.00 0.00 H new ATOM 0 HA LEU P 229 10.843 3.419 2.217 1.00 0.00 H new ATOM 0 HB2 LEU P 229 10.697 3.800 -0.205 1.00 0.00 H new ATOM 0 HB3 LEU P 229 11.926 2.587 -0.502 1.00 0.00 H new ATOM 0 HG LEU P 229 10.455 0.816 0.262 1.00 0.00 H new ATOM 0 HD11 LEU P 229 8.126 1.274 0.918 1.00 0.00 H new ATOM 0 HD12 LEU P 229 9.287 2.026 2.036 1.00 0.00 H new ATOM 0 HD13 LEU P 229 8.447 3.022 0.824 1.00 0.00 H new ATOM 0 HD21 LEU P 229 8.702 0.972 -1.463 1.00 0.00 H new ATOM 0 HD22 LEU P 229 9.048 2.707 -1.652 1.00 0.00 H new ATOM 0 HD23 LEU P 229 10.285 1.501 -2.081 1.00 0.00 H new ATOM 753 N PRO P 230 11.705 1.329 3.327 1.00 0.00 N ATOM 754 CA PRO P 230 12.125 0.074 3.952 1.00 0.00 C ATOM 755 C PRO P 230 12.237 -1.069 2.948 1.00 0.00 C ATOM 756 O PRO P 230 13.099 -1.939 3.073 1.00 0.00 O ATOM 757 CB PRO P 230 11.001 -0.193 4.949 1.00 0.00 C ATOM 758 CG PRO P 230 10.557 1.165 5.372 1.00 0.00 C ATOM 759 CD PRO P 230 10.742 2.064 4.173 1.00 0.00 C ATOM 0 HA PRO P 230 13.115 0.144 4.402 1.00 0.00 H new ATOM 0 HB2 PRO P 230 10.186 -0.753 4.490 1.00 0.00 H new ATOM 0 HB3 PRO P 230 11.353 -0.779 5.798 1.00 0.00 H new ATOM 0 HG2 PRO P 230 9.515 1.152 5.691 1.00 0.00 H new ATOM 0 HG3 PRO P 230 11.145 1.520 6.219 1.00 0.00 H new ATOM 0 HD2 PRO P 230 9.800 2.234 3.652 1.00 0.00 H new ATOM 0 HD3 PRO P 230 11.128 3.042 4.462 1.00 0.00 H new ATOM 767 N SER P 231 11.359 -1.058 1.950 1.00 0.00 N ATOM 768 CA SER P 231 11.355 -2.089 0.919 1.00 0.00 C ATOM 769 C SER P 231 10.928 -3.436 1.488 1.00 0.00 C ATOM 770 O SER P 231 11.518 -4.469 1.173 1.00 0.00 O ATOM 771 CB SER P 231 12.741 -2.208 0.281 1.00 0.00 C ATOM 772 OG SER P 231 12.664 -2.818 -0.995 1.00 0.00 O ATOM 0 H SER P 231 10.640 -0.344 1.834 1.00 0.00 H new ATOM 0 HA SER P 231 10.633 -1.796 0.156 1.00 0.00 H new ATOM 0 HB2 SER P 231 13.188 -1.218 0.188 1.00 0.00 H new ATOM 0 HB3 SER P 231 13.394 -2.793 0.929 1.00 0.00 H new ATOM 0 HG SER P 231 12.221 -3.688 -0.915 1.00 0.00 H new