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 180:sc= 0.0798 USER MOD Single : W 536 SER OG : rot 180:sc= 0 USER MOD Single : W 537 MET CE :methyl 152:sc= -0.0377 (180deg=-0.347) USER MOD Single : W 538 GLN : amide:sc= -0.274 K(o=-0.27,f=-4.1!) USER MOD Single : W 542 ASN : amide:sc= -0.823 K(o=-0.82,f=-1.7) USER MOD Single : W 545 THR OG1 : rot 180:sc= 0.0762 USER MOD Single : W 550 HIS : no HE2:sc= -1.35 K(o=-1.3,f=-0.81) USER MOD Single : W 552 SER OG : rot 180:sc= 0 USER MOD Single : W 555 THR OG1 : rot -164:sc= 1.16 USER MOD Single : W 556 THR OG1 : rot 180:sc= -0.504 USER MOD Single : W 562 ASN : amide:sc= -0.712 K(o=-0.71,f=-0.16) USER MOD ----------------------------------------------------------------- ATOM 127 N LEU W 531 -6.567 -2.575 -0.515 1.00 0.00 N ATOM 128 CA LEU W 531 -5.282 -2.968 -1.081 1.00 0.00 C ATOM 129 C LEU W 531 -5.433 -4.228 -1.929 1.00 0.00 C ATOM 130 O LEU W 531 -6.152 -5.154 -1.554 1.00 0.00 O ATOM 131 CB LEU W 531 -4.266 -3.192 0.039 1.00 0.00 C ATOM 132 CG LEU W 531 -4.361 -2.188 1.186 1.00 0.00 C ATOM 133 CD1 LEU W 531 -3.726 -2.751 2.446 1.00 0.00 C ATOM 134 CD2 LEU W 531 -3.703 -0.876 0.791 1.00 0.00 C ATOM 0 HA LEU W 531 -4.922 -2.166 -1.726 1.00 0.00 H new ATOM 0 HB2 LEU W 531 -4.400 -4.197 0.440 1.00 0.00 H new ATOM 0 HB3 LEU W 531 -3.262 -3.149 -0.383 1.00 0.00 H new ATOM 0 HG LEU W 531 -5.414 -1.998 1.395 1.00 0.00 H new ATOM 0 HD11 LEU W 531 -3.804 -2.020 3.251 1.00 0.00 H new ATOM 0 HD12 LEU W 531 -4.242 -3.666 2.736 1.00 0.00 H new ATOM 0 HD13 LEU W 531 -2.675 -2.971 2.257 1.00 0.00 H new ATOM 0 HD21 LEU W 531 -3.777 -0.169 1.617 1.00 0.00 H new ATOM 0 HD22 LEU W 531 -2.653 -1.052 0.557 1.00 0.00 H new ATOM 0 HD23 LEU W 531 -4.206 -0.466 -0.085 1.00 0.00 H new ATOM 146 N PRO W 532 -4.768 -4.274 -3.096 1.00 0.00 N ATOM 147 CA PRO W 532 -4.846 -5.420 -4.006 1.00 0.00 C ATOM 148 C PRO W 532 -4.586 -6.761 -3.317 1.00 0.00 C ATOM 149 O PRO W 532 -4.485 -6.836 -2.093 1.00 0.00 O ATOM 150 CB PRO W 532 -3.766 -5.122 -5.042 1.00 0.00 C ATOM 151 CG PRO W 532 -3.667 -3.641 -5.054 1.00 0.00 C ATOM 152 CD PRO W 532 -3.900 -3.207 -3.633 1.00 0.00 C ATOM 0 HA PRO W 532 -5.845 -5.528 -4.427 1.00 0.00 H new ATOM 0 HB2 PRO W 532 -2.816 -5.582 -4.770 1.00 0.00 H new ATOM 0 HB3 PRO W 532 -4.038 -5.510 -6.023 1.00 0.00 H new ATOM 0 HG2 PRO W 532 -2.688 -3.317 -5.407 1.00 0.00 H new ATOM 0 HG3 PRO W 532 -4.408 -3.204 -5.723 1.00 0.00 H new ATOM 0 HD2 PRO W 532 -2.966 -3.129 -3.077 1.00 0.00 H new ATOM 0 HD3 PRO W 532 -4.383 -2.231 -3.583 1.00 0.00 H new ATOM 160 N PRO W 533 -4.519 -7.848 -4.109 1.00 0.00 N ATOM 161 CA PRO W 533 -4.319 -9.214 -3.600 1.00 0.00 C ATOM 162 C PRO W 533 -2.924 -9.509 -3.073 1.00 0.00 C ATOM 163 O PRO W 533 -2.674 -10.596 -2.553 1.00 0.00 O ATOM 164 CB PRO W 533 -4.577 -10.096 -4.824 1.00 0.00 C ATOM 165 CG PRO W 533 -5.228 -9.211 -5.829 1.00 0.00 C ATOM 166 CD PRO W 533 -4.682 -7.844 -5.569 1.00 0.00 C ATOM 0 HA PRO W 533 -4.975 -9.383 -2.746 1.00 0.00 H new ATOM 0 HB2 PRO W 533 -3.646 -10.510 -5.212 1.00 0.00 H new ATOM 0 HB3 PRO W 533 -5.219 -10.939 -4.570 1.00 0.00 H new ATOM 0 HG2 PRO W 533 -5.002 -9.537 -6.844 1.00 0.00 H new ATOM 0 HG3 PRO W 533 -6.313 -9.227 -5.723 1.00 0.00 H new ATOM 0 HD2 PRO W 533 -3.736 -7.679 -6.084 1.00 0.00 H new ATOM 0 HD3 PRO W 533 -5.366 -7.063 -5.900 1.00 0.00 H new ATOM 174 N ARG W 534 -2.014 -8.571 -3.215 1.00 0.00 N ATOM 175 CA ARG W 534 -0.650 -8.796 -2.751 1.00 0.00 C ATOM 176 C ARG W 534 -0.015 -7.518 -2.239 1.00 0.00 C ATOM 177 O ARG W 534 1.169 -7.272 -2.468 1.00 0.00 O ATOM 178 CB ARG W 534 0.204 -9.380 -3.879 1.00 0.00 C ATOM 179 CG ARG W 534 -0.254 -10.753 -4.343 1.00 0.00 C ATOM 180 CD ARG W 534 0.144 -11.838 -3.354 1.00 0.00 C ATOM 181 NE ARG W 534 -0.871 -12.881 -3.247 1.00 0.00 N ATOM 182 CZ ARG W 534 -1.131 -13.759 -4.210 1.00 0.00 C ATOM 183 NH1 ARG W 534 -0.444 -13.726 -5.344 1.00 0.00 N ATOM 184 NH2 ARG W 534 -2.075 -14.675 -4.039 1.00 0.00 N ATOM 0 H ARG W 534 -2.182 -7.659 -3.639 1.00 0.00 H new ATOM 0 HA ARG W 534 -0.698 -9.505 -1.925 1.00 0.00 H new ATOM 0 HB2 ARG W 534 0.188 -8.695 -4.727 1.00 0.00 H new ATOM 0 HB3 ARG W 534 1.239 -9.446 -3.543 1.00 0.00 H new ATOM 0 HG2 ARG W 534 -1.337 -10.753 -4.468 1.00 0.00 H new ATOM 0 HG3 ARG W 534 0.180 -10.972 -5.319 1.00 0.00 H new ATOM 0 HD2 ARG W 534 1.089 -12.283 -3.665 1.00 0.00 H new ATOM 0 HD3 ARG W 534 0.309 -11.391 -2.374 1.00 0.00 H new ATOM 0 HE ARG W 534 -1.412 -12.939 -2.384 1.00 0.00 H new ATOM 0 HH11 ARG W 534 0.285 -13.026 -5.478 1.00 0.00 H new ATOM 0 HH12 ARG W 534 -0.645 -14.401 -6.082 1.00 0.00 H new ATOM 0 HH21 ARG W 534 -2.603 -14.706 -3.167 1.00 0.00 H new ATOM 0 HH22 ARG W 534 -2.273 -15.348 -4.780 1.00 0.00 H new ATOM 198 N TRP W 535 -0.795 -6.699 -1.554 1.00 0.00 N ATOM 199 CA TRP W 535 -0.267 -5.447 -1.033 1.00 0.00 C ATOM 200 C TRP W 535 -0.785 -5.129 0.362 1.00 0.00 C ATOM 201 O TRP W 535 -1.711 -5.770 0.863 1.00 0.00 O ATOM 202 CB TRP W 535 -0.587 -4.304 -1.985 1.00 0.00 C ATOM 203 CG TRP W 535 -0.019 -4.514 -3.352 1.00 0.00 C ATOM 204 CD1 TRP W 535 -0.392 -5.461 -4.259 1.00 0.00 C ATOM 205 CD2 TRP W 535 1.035 -3.767 -3.960 1.00 0.00 C ATOM 206 NE1 TRP W 535 0.358 -5.345 -5.401 1.00 0.00 N ATOM 207 CE2 TRP W 535 1.244 -4.307 -5.242 1.00 0.00 C ATOM 208 CE3 TRP W 535 1.816 -2.689 -3.545 1.00 0.00 C ATOM 209 CZ2 TRP W 535 2.208 -3.802 -6.111 1.00 0.00 C ATOM 210 CZ3 TRP W 535 2.773 -2.189 -4.407 1.00 0.00 C ATOM 211 CH2 TRP W 535 2.961 -2.745 -5.678 1.00 0.00 C ATOM 0 H TRP W 535 -1.779 -6.872 -1.348 1.00 0.00 H new ATOM 0 HA TRP W 535 0.814 -5.565 -0.954 1.00 0.00 H new ATOM 0 HB2 TRP W 535 -1.669 -4.191 -2.059 1.00 0.00 H new ATOM 0 HB3 TRP W 535 -0.196 -3.374 -1.573 1.00 0.00 H new ATOM 0 HD1 TRP W 535 -1.167 -6.197 -4.101 1.00 0.00 H new ATOM 0 HE1 TRP W 535 0.272 -5.932 -6.231 1.00 0.00 H new ATOM 0 HE3 TRP W 535 1.675 -2.253 -2.567 1.00 0.00 H new ATOM 0 HZ2 TRP W 535 2.356 -4.230 -7.092 1.00 0.00 H new ATOM 0 HZ3 TRP W 535 3.386 -1.356 -4.095 1.00 0.00 H new ATOM 0 HH2 TRP W 535 3.716 -2.331 -6.330 1.00 0.00 H new ATOM 222 N SER W 536 -0.169 -4.126 0.979 1.00 0.00 N ATOM 223 CA SER W 536 -0.539 -3.694 2.318 1.00 0.00 C ATOM 224 C SER W 536 -0.287 -2.200 2.481 1.00 0.00 C ATOM 225 O SER W 536 -0.205 -1.466 1.496 1.00 0.00 O ATOM 226 CB SER W 536 0.261 -4.474 3.362 1.00 0.00 C ATOM 227 OG SER W 536 -0.595 -5.105 4.296 1.00 0.00 O ATOM 0 H SER W 536 0.597 -3.593 0.566 1.00 0.00 H new ATOM 0 HA SER W 536 -1.601 -3.889 2.465 1.00 0.00 H new ATOM 0 HB2 SER W 536 0.878 -5.223 2.866 1.00 0.00 H new ATOM 0 HB3 SER W 536 0.938 -3.798 3.884 1.00 0.00 H new ATOM 0 HG SER W 536 -0.058 -5.598 4.951 1.00 0.00 H new ATOM 233 N MET W 537 -0.163 -1.753 3.724 1.00 0.00 N ATOM 234 CA MET W 537 0.081 -0.346 4.003 1.00 0.00 C ATOM 235 C MET W 537 1.027 -0.180 5.186 1.00 0.00 C ATOM 236 O MET W 537 1.005 -0.973 6.128 1.00 0.00 O ATOM 237 CB MET W 537 -1.236 0.365 4.286 1.00 0.00 C ATOM 238 CG MET W 537 -2.108 0.538 3.057 1.00 0.00 C ATOM 239 SD MET W 537 -3.226 1.946 3.189 1.00 0.00 S ATOM 240 CE MET W 537 -4.667 1.167 3.917 1.00 0.00 C ATOM 0 H MET W 537 -0.227 -2.344 4.553 1.00 0.00 H new ATOM 0 HA MET W 537 0.550 0.100 3.126 1.00 0.00 H new ATOM 0 HB2 MET W 537 -1.789 -0.198 5.038 1.00 0.00 H new ATOM 0 HB3 MET W 537 -1.026 1.346 4.713 1.00 0.00 H new ATOM 0 HG2 MET W 537 -1.472 0.665 2.181 1.00 0.00 H new ATOM 0 HG3 MET W 537 -2.691 -0.370 2.899 1.00 0.00 H new ATOM 0 HE1 MET W 537 -5.221 1.901 4.502 1.00 0.00 H new ATOM 0 HE2 MET W 537 -5.307 0.775 3.127 1.00 0.00 H new ATOM 0 HE3 MET W 537 -4.350 0.350 4.565 1.00 0.00 H new ATOM 250 N GLN W 538 1.855 0.854 5.129 1.00 0.00 N ATOM 251 CA GLN W 538 2.811 1.128 6.192 1.00 0.00 C ATOM 252 C GLN W 538 3.440 2.505 6.011 1.00 0.00 C ATOM 253 O GLN W 538 3.877 2.858 4.915 1.00 0.00 O ATOM 254 CB GLN W 538 3.900 0.054 6.213 1.00 0.00 C ATOM 255 CG GLN W 538 5.011 0.330 7.212 1.00 0.00 C ATOM 256 CD GLN W 538 4.551 0.182 8.649 1.00 0.00 C ATOM 257 OE1 GLN W 538 3.644 0.882 9.097 1.00 0.00 O ATOM 258 NE2 GLN W 538 5.176 -0.734 9.379 1.00 0.00 N ATOM 0 H GLN W 538 1.884 1.518 4.356 1.00 0.00 H new ATOM 0 HA GLN W 538 2.278 1.113 7.143 1.00 0.00 H new ATOM 0 HB2 GLN W 538 3.444 -0.908 6.446 1.00 0.00 H new ATOM 0 HB3 GLN W 538 4.333 -0.032 5.216 1.00 0.00 H new ATOM 0 HG2 GLN W 538 5.839 -0.354 7.027 1.00 0.00 H new ATOM 0 HG3 GLN W 538 5.391 1.340 7.058 1.00 0.00 H new ATOM 0 HE21 GLN W 538 5.923 -1.292 8.966 1.00 0.00 H new ATOM 0 HE22 GLN W 538 4.909 -0.879 10.353 1.00 0.00 H new ATOM 267 N VAL W 539 3.484 3.280 7.089 1.00 0.00 N ATOM 268 CA VAL W 539 4.062 4.617 7.041 1.00 0.00 C ATOM 269 C VAL W 539 5.575 4.562 7.204 1.00 0.00 C ATOM 270 O VAL W 539 6.089 3.949 8.141 1.00 0.00 O ATOM 271 CB VAL W 539 3.473 5.530 8.133 1.00 0.00 C ATOM 272 CG1 VAL W 539 3.882 6.976 7.896 1.00 0.00 C ATOM 273 CG2 VAL W 539 1.957 5.398 8.182 1.00 0.00 C ATOM 0 H VAL W 539 3.127 3.006 8.004 1.00 0.00 H new ATOM 0 HA VAL W 539 3.815 5.032 6.064 1.00 0.00 H new ATOM 0 HB VAL W 539 3.872 5.216 9.097 1.00 0.00 H new ATOM 0 HG11 VAL W 539 3.457 7.607 8.677 1.00 0.00 H new ATOM 0 HG12 VAL W 539 4.969 7.055 7.917 1.00 0.00 H new ATOM 0 HG13 VAL W 539 3.513 7.304 6.924 1.00 0.00 H new ATOM 0 HG21 VAL W 539 1.560 6.051 8.960 1.00 0.00 H new ATOM 0 HG22 VAL W 539 1.536 5.684 7.218 1.00 0.00 H new ATOM 0 HG23 VAL W 539 1.689 4.365 8.403 1.00 0.00 H new ATOM 283 N ALA W 540 6.286 5.204 6.284 1.00 0.00 N ATOM 284 CA ALA W 540 7.741 5.226 6.321 1.00 0.00 C ATOM 285 C ALA W 540 8.253 6.433 7.100 1.00 0.00 C ATOM 286 O ALA W 540 7.606 7.480 7.134 1.00 0.00 O ATOM 287 CB ALA W 540 8.300 5.236 4.908 1.00 0.00 C ATOM 0 H ALA W 540 5.876 5.716 5.503 1.00 0.00 H new ATOM 0 HA ALA W 540 8.081 4.326 6.832 1.00 0.00 H new ATOM 0 HB1 ALA W 540 9.389 5.252 4.948 1.00 0.00 H new ATOM 0 HB2 ALA W 540 7.970 4.342 4.380 1.00 0.00 H new ATOM 0 HB3 ALA W 540 7.943 6.121 4.382 1.00 0.00 H new ATOM 293 N PRO W 541 9.432 6.308 7.732 1.00 0.00 N ATOM 294 CA PRO W 541 10.031 7.400 8.504 1.00 0.00 C ATOM 295 C PRO W 541 10.291 8.628 7.638 1.00 0.00 C ATOM 296 O PRO W 541 10.368 9.751 8.137 1.00 0.00 O ATOM 297 CB PRO W 541 11.353 6.811 9.013 1.00 0.00 C ATOM 298 CG PRO W 541 11.621 5.635 8.137 1.00 0.00 C ATOM 299 CD PRO W 541 10.276 5.102 7.736 1.00 0.00 C ATOM 0 HA PRO W 541 9.376 7.740 9.306 1.00 0.00 H new ATOM 0 HB2 PRO W 541 12.160 7.541 8.949 1.00 0.00 H new ATOM 0 HB3 PRO W 541 11.275 6.513 10.059 1.00 0.00 H new ATOM 0 HG2 PRO W 541 12.202 5.925 7.262 1.00 0.00 H new ATOM 0 HG3 PRO W 541 12.199 4.878 8.667 1.00 0.00 H new ATOM 0 HD2 PRO W 541 10.306 4.627 6.756 1.00 0.00 H new ATOM 0 HD3 PRO W 541 9.911 4.356 8.441 1.00 0.00 H new ATOM 307 N ASN W 542 10.418 8.401 6.335 1.00 0.00 N ATOM 308 CA ASN W 542 10.661 9.478 5.386 1.00 0.00 C ATOM 309 C ASN W 542 9.620 10.582 5.545 1.00 0.00 C ATOM 310 O ASN W 542 9.912 11.759 5.332 1.00 0.00 O ATOM 311 CB ASN W 542 10.632 8.928 3.960 1.00 0.00 C ATOM 312 CG ASN W 542 10.824 10.004 2.912 1.00 0.00 C ATOM 313 OD1 ASN W 542 11.332 11.088 3.202 1.00 0.00 O ATOM 314 ND2 ASN W 542 10.419 9.705 1.683 1.00 0.00 N ATOM 0 H ASN W 542 10.356 7.475 5.912 1.00 0.00 H new ATOM 0 HA ASN W 542 11.644 9.904 5.586 1.00 0.00 H new ATOM 0 HB2 ASN W 542 11.413 8.176 3.850 1.00 0.00 H new ATOM 0 HB3 ASN W 542 9.680 8.426 3.788 1.00 0.00 H new ATOM 0 HD21 ASN W 542 10.523 10.387 0.932 1.00 0.00 H new ATOM 0 HD22 ASN W 542 10.004 8.793 1.491 1.00 0.00 H new ATOM 321 N GLY W 543 8.408 10.194 5.925 1.00 0.00 N ATOM 322 CA GLY W 543 7.342 11.162 6.111 1.00 0.00 C ATOM 323 C GLY W 543 6.107 10.858 5.280 1.00 0.00 C ATOM 324 O GLY W 543 5.093 11.546 5.400 1.00 0.00 O ATOM 0 H GLY W 543 8.144 9.226 6.108 1.00 0.00 H new ATOM 0 HA2 GLY W 543 7.065 11.190 7.165 1.00 0.00 H new ATOM 0 HA3 GLY W 543 7.711 12.154 5.852 1.00 0.00 H new ATOM 328 N ARG W 544 6.185 9.834 4.434 1.00 0.00 N ATOM 329 CA ARG W 544 5.055 9.463 3.589 1.00 0.00 C ATOM 330 C ARG W 544 4.776 7.965 3.665 1.00 0.00 C ATOM 331 O ARG W 544 5.676 7.166 3.922 1.00 0.00 O ATOM 332 CB ARG W 544 5.322 9.878 2.138 1.00 0.00 C ATOM 333 CG ARG W 544 6.292 8.965 1.406 1.00 0.00 C ATOM 334 CD ARG W 544 7.349 9.756 0.658 1.00 0.00 C ATOM 335 NE ARG W 544 6.769 10.847 -0.121 1.00 0.00 N ATOM 336 CZ ARG W 544 7.424 11.492 -1.082 1.00 0.00 C ATOM 337 NH1 ARG W 544 8.674 11.160 -1.373 1.00 0.00 N ATOM 338 NH2 ARG W 544 6.829 12.471 -1.752 1.00 0.00 N ATOM 0 H ARG W 544 7.013 9.250 4.316 1.00 0.00 H new ATOM 0 HA ARG W 544 4.173 9.989 3.955 1.00 0.00 H new ATOM 0 HB2 ARG W 544 4.377 9.897 1.596 1.00 0.00 H new ATOM 0 HB3 ARG W 544 5.716 10.894 2.127 1.00 0.00 H new ATOM 0 HG2 ARG W 544 6.774 8.298 2.121 1.00 0.00 H new ATOM 0 HG3 ARG W 544 5.742 8.337 0.705 1.00 0.00 H new ATOM 0 HD2 ARG W 544 8.069 10.161 1.369 1.00 0.00 H new ATOM 0 HD3 ARG W 544 7.898 9.089 -0.006 1.00 0.00 H new ATOM 0 HE ARG W 544 5.810 11.129 0.083 1.00 0.00 H new ATOM 0 HH11 ARG W 544 9.135 10.409 -0.860 1.00 0.00 H new ATOM 0 HH12 ARG W 544 9.175 11.656 -2.110 1.00 0.00 H new ATOM 0 HH21 ARG W 544 5.868 12.730 -1.530 1.00 0.00 H new ATOM 0 HH22 ARG W 544 7.333 12.965 -2.489 1.00 0.00 H new ATOM 352 N THR W 545 3.523 7.594 3.426 1.00 0.00 N ATOM 353 CA THR W 545 3.125 6.194 3.453 1.00 0.00 C ATOM 354 C THR W 545 3.450 5.523 2.129 1.00 0.00 C ATOM 355 O THR W 545 3.380 6.151 1.072 1.00 0.00 O ATOM 356 CB THR W 545 1.622 6.027 3.732 1.00 0.00 C ATOM 357 OG1 THR W 545 0.915 7.214 3.353 1.00 0.00 O ATOM 358 CG2 THR W 545 1.370 5.726 5.202 1.00 0.00 C ATOM 0 H THR W 545 2.767 8.244 3.212 1.00 0.00 H new ATOM 0 HA THR W 545 3.685 5.724 4.262 1.00 0.00 H new ATOM 0 HB THR W 545 1.260 5.186 3.140 1.00 0.00 H new ATOM 0 HG1 THR W 545 -0.041 7.097 3.533 1.00 0.00 H new ATOM 0 HG21 THR W 545 0.299 5.613 5.372 1.00 0.00 H new ATOM 0 HG22 THR W 545 1.881 4.803 5.477 1.00 0.00 H new ATOM 0 HG23 THR W 545 1.749 6.546 5.812 1.00 0.00 H new ATOM 366 N PHE W 546 3.803 4.249 2.187 1.00 0.00 N ATOM 367 CA PHE W 546 4.137 3.505 0.984 1.00 0.00 C ATOM 368 C PHE W 546 3.224 2.299 0.814 1.00 0.00 C ATOM 369 O PHE W 546 2.314 2.074 1.613 1.00 0.00 O ATOM 370 CB PHE W 546 5.593 3.051 1.034 1.00 0.00 C ATOM 371 CG PHE W 546 5.966 2.374 2.320 1.00 0.00 C ATOM 372 CD1 PHE W 546 6.164 3.112 3.477 1.00 0.00 C ATOM 373 CD2 PHE W 546 6.121 0.997 2.372 1.00 0.00 C ATOM 374 CE1 PHE W 546 6.509 2.488 4.662 1.00 0.00 C ATOM 375 CE2 PHE W 546 6.466 0.369 3.553 1.00 0.00 C ATOM 376 CZ PHE W 546 6.660 1.115 4.699 1.00 0.00 C ATOM 0 H PHE W 546 3.865 3.710 3.051 1.00 0.00 H new ATOM 0 HA PHE W 546 3.995 4.165 0.128 1.00 0.00 H new ATOM 0 HB2 PHE W 546 5.781 2.368 0.206 1.00 0.00 H new ATOM 0 HB3 PHE W 546 6.240 3.916 0.887 1.00 0.00 H new ATOM 0 HD1 PHE W 546 6.048 4.185 3.453 1.00 0.00 H new ATOM 0 HD2 PHE W 546 5.970 0.409 1.479 1.00 0.00 H new ATOM 0 HE1 PHE W 546 6.660 3.073 5.557 1.00 0.00 H new ATOM 0 HE2 PHE W 546 6.584 -0.704 3.580 1.00 0.00 H new ATOM 0 HZ PHE W 546 6.929 0.626 5.623 1.00 0.00 H new ATOM 386 N PHE W 547 3.477 1.525 -0.232 1.00 0.00 N ATOM 387 CA PHE W 547 2.686 0.336 -0.517 1.00 0.00 C ATOM 388 C PHE W 547 3.576 -0.881 -0.642 1.00 0.00 C ATOM 389 O PHE W 547 4.518 -0.906 -1.433 1.00 0.00 O ATOM 390 CB PHE W 547 1.877 0.521 -1.798 1.00 0.00 C ATOM 391 CG PHE W 547 0.407 0.707 -1.552 1.00 0.00 C ATOM 392 CD1 PHE W 547 -0.092 1.934 -1.148 1.00 0.00 C ATOM 393 CD2 PHE W 547 -0.475 -0.349 -1.721 1.00 0.00 C ATOM 394 CE1 PHE W 547 -1.443 2.107 -0.917 1.00 0.00 C ATOM 395 CE2 PHE W 547 -1.827 -0.182 -1.493 1.00 0.00 C ATOM 396 CZ PHE W 547 -2.312 1.047 -1.090 1.00 0.00 C ATOM 0 H PHE W 547 4.227 1.700 -0.900 1.00 0.00 H new ATOM 0 HA PHE W 547 1.998 0.183 0.314 1.00 0.00 H new ATOM 0 HB2 PHE W 547 2.260 1.386 -2.339 1.00 0.00 H new ATOM 0 HB3 PHE W 547 2.024 -0.347 -2.440 1.00 0.00 H new ATOM 0 HD1 PHE W 547 0.583 2.766 -1.012 1.00 0.00 H new ATOM 0 HD2 PHE W 547 -0.101 -1.313 -2.034 1.00 0.00 H new ATOM 0 HE1 PHE W 547 -1.819 3.069 -0.602 1.00 0.00 H new ATOM 0 HE2 PHE W 547 -2.505 -1.012 -1.630 1.00 0.00 H new ATOM 0 HZ PHE W 547 -3.369 1.179 -0.910 1.00 0.00 H new ATOM 406 N ILE W 548 3.263 -1.889 0.150 1.00 0.00 N ATOM 407 CA ILE W 548 4.022 -3.117 0.141 1.00 0.00 C ATOM 408 C ILE W 548 3.498 -4.059 -0.934 1.00 0.00 C ATOM 409 O ILE W 548 2.317 -4.043 -1.273 1.00 0.00 O ATOM 410 CB ILE W 548 3.971 -3.797 1.523 1.00 0.00 C ATOM 411 CG1 ILE W 548 4.678 -2.915 2.552 1.00 0.00 C ATOM 412 CG2 ILE W 548 4.605 -5.182 1.482 1.00 0.00 C ATOM 413 CD1 ILE W 548 3.752 -2.366 3.615 1.00 0.00 C ATOM 0 H ILE W 548 2.484 -1.877 0.809 1.00 0.00 H new ATOM 0 HA ILE W 548 5.061 -2.876 -0.085 1.00 0.00 H new ATOM 0 HB ILE W 548 2.927 -3.922 1.810 1.00 0.00 H new ATOM 0 HG12 ILE W 548 5.468 -3.493 3.033 1.00 0.00 H new ATOM 0 HG13 ILE W 548 5.160 -2.084 2.037 1.00 0.00 H new ATOM 0 HG21 ILE W 548 4.553 -5.635 2.472 1.00 0.00 H new ATOM 0 HG22 ILE W 548 4.068 -5.807 0.768 1.00 0.00 H new ATOM 0 HG23 ILE W 548 5.648 -5.096 1.176 1.00 0.00 H new ATOM 0 HD11 ILE W 548 4.322 -1.750 4.311 1.00 0.00 H new ATOM 0 HD12 ILE W 548 2.977 -1.761 3.145 1.00 0.00 H new ATOM 0 HD13 ILE W 548 3.290 -3.191 4.156 1.00 0.00 H new ATOM 425 N ASP W 549 4.396 -4.865 -1.470 1.00 0.00 N ATOM 426 CA ASP W 549 4.054 -5.817 -2.517 1.00 0.00 C ATOM 427 C ASP W 549 4.518 -7.222 -2.150 1.00 0.00 C ATOM 428 O ASP W 549 5.711 -7.466 -1.972 1.00 0.00 O ATOM 429 CB ASP W 549 4.682 -5.387 -3.843 1.00 0.00 C ATOM 430 CG ASP W 549 4.270 -6.278 -4.999 1.00 0.00 C ATOM 431 OD1 ASP W 549 3.228 -6.957 -4.884 1.00 0.00 O ATOM 432 OD2 ASP W 549 4.989 -6.295 -6.021 1.00 0.00 O ATOM 0 H ASP W 549 5.378 -4.881 -1.196 1.00 0.00 H new ATOM 0 HA ASP W 549 2.969 -5.832 -2.623 1.00 0.00 H new ATOM 0 HB2 ASP W 549 4.394 -4.359 -4.061 1.00 0.00 H new ATOM 0 HB3 ASP W 549 5.768 -5.400 -3.748 1.00 0.00 H new ATOM 437 N HIS W 550 3.566 -8.142 -2.038 1.00 0.00 N ATOM 438 CA HIS W 550 3.875 -9.523 -1.692 1.00 0.00 C ATOM 439 C HIS W 550 4.300 -10.313 -2.925 1.00 0.00 C ATOM 440 O HIS W 550 5.085 -11.255 -2.829 1.00 0.00 O ATOM 441 CB HIS W 550 2.664 -10.186 -1.034 1.00 0.00 C ATOM 442 CG HIS W 550 2.169 -9.455 0.176 1.00 0.00 C ATOM 443 ND1 HIS W 550 1.746 -10.128 1.295 1.00 0.00 N ATOM 444 CD2 HIS W 550 2.051 -8.122 0.388 1.00 0.00 C ATOM 445 CE1 HIS W 550 1.383 -9.198 2.161 1.00 0.00 C ATOM 446 NE2 HIS W 550 1.550 -7.966 1.656 1.00 0.00 N ATOM 0 H HIS W 550 2.574 -7.955 -2.182 1.00 0.00 H new ATOM 0 HA HIS W 550 4.706 -9.519 -0.986 1.00 0.00 H new ATOM 0 HB2 HIS W 550 1.857 -10.255 -1.763 1.00 0.00 H new ATOM 0 HB3 HIS W 550 2.926 -11.205 -0.751 1.00 0.00 H new ATOM 0 HD1 HIS W 550 1.718 -11.139 1.430 1.00 0.00 H new ATOM 0 HD2 HIS W 550 2.303 -7.334 -0.307 1.00 0.00 H new ATOM 0 HE1 HIS W 550 1.000 -9.404 3.150 1.00 0.00 H new ATOM 454 N ALA W 551 3.778 -9.922 -4.085 1.00 0.00 N ATOM 455 CA ALA W 551 4.109 -10.594 -5.337 1.00 0.00 C ATOM 456 C ALA W 551 5.619 -10.762 -5.483 1.00 0.00 C ATOM 457 O ALA W 551 6.100 -11.809 -5.919 1.00 0.00 O ATOM 458 CB ALA W 551 3.548 -9.818 -6.518 1.00 0.00 C ATOM 0 H ALA W 551 3.125 -9.144 -4.183 1.00 0.00 H new ATOM 0 HA ALA W 551 3.656 -11.585 -5.321 1.00 0.00 H new ATOM 0 HB1 ALA W 551 3.803 -10.332 -7.445 1.00 0.00 H new ATOM 0 HB2 ALA W 551 2.464 -9.750 -6.427 1.00 0.00 H new ATOM 0 HB3 ALA W 551 3.974 -8.815 -6.530 1.00 0.00 H new ATOM 464 N SER W 552 6.358 -9.725 -5.105 1.00 0.00 N ATOM 465 CA SER W 552 7.814 -9.752 -5.183 1.00 0.00 C ATOM 466 C SER W 552 8.452 -9.422 -3.831 1.00 0.00 C ATOM 467 O SER W 552 9.675 -9.347 -3.719 1.00 0.00 O ATOM 468 CB SER W 552 8.306 -8.762 -6.239 1.00 0.00 C ATOM 469 OG SER W 552 9.218 -9.378 -7.133 1.00 0.00 O ATOM 0 H SER W 552 5.972 -8.854 -4.741 1.00 0.00 H new ATOM 0 HA SER W 552 8.112 -10.762 -5.465 1.00 0.00 H new ATOM 0 HB2 SER W 552 7.456 -8.368 -6.796 1.00 0.00 H new ATOM 0 HB3 SER W 552 8.787 -7.915 -5.751 1.00 0.00 H new ATOM 0 HG SER W 552 9.516 -8.724 -7.799 1.00 0.00 H new ATOM 475 N ARG W 553 7.622 -9.227 -2.805 1.00 0.00 N ATOM 476 CA ARG W 553 8.118 -8.906 -1.474 1.00 0.00 C ATOM 477 C ARG W 553 8.928 -7.615 -1.490 1.00 0.00 C ATOM 478 O ARG W 553 10.144 -7.633 -1.302 1.00 0.00 O ATOM 479 CB ARG W 553 8.980 -10.049 -0.937 1.00 0.00 C ATOM 480 CG ARG W 553 8.185 -11.298 -0.593 1.00 0.00 C ATOM 481 CD ARG W 553 7.224 -11.048 0.557 1.00 0.00 C ATOM 482 NE ARG W 553 6.951 -12.265 1.317 1.00 0.00 N ATOM 483 CZ ARG W 553 7.823 -12.825 2.148 1.00 0.00 C ATOM 484 NH1 ARG W 553 9.021 -12.282 2.323 1.00 0.00 N ATOM 485 NH2 ARG W 553 7.499 -13.930 2.806 1.00 0.00 N ATOM 0 H ARG W 553 6.606 -9.286 -2.874 1.00 0.00 H new ATOM 0 HA ARG W 553 7.257 -8.768 -0.820 1.00 0.00 H new ATOM 0 HB2 ARG W 553 9.737 -10.303 -1.679 1.00 0.00 H new ATOM 0 HB3 ARG W 553 9.509 -9.708 -0.047 1.00 0.00 H new ATOM 0 HG2 ARG W 553 7.627 -11.628 -1.469 1.00 0.00 H new ATOM 0 HG3 ARG W 553 8.869 -12.104 -0.328 1.00 0.00 H new ATOM 0 HD2 ARG W 553 7.643 -10.292 1.221 1.00 0.00 H new ATOM 0 HD3 ARG W 553 6.289 -10.647 0.167 1.00 0.00 H new ATOM 0 HE ARG W 553 6.040 -12.710 1.203 1.00 0.00 H new ATOM 0 HH11 ARG W 553 9.274 -11.432 1.819 1.00 0.00 H new ATOM 0 HH12 ARG W 553 9.688 -12.714 2.962 1.00 0.00 H new ATOM 0 HH21 ARG W 553 6.579 -14.351 2.674 1.00 0.00 H new ATOM 0 HH22 ARG W 553 8.170 -14.359 3.444 1.00 0.00 H new ATOM 499 N ARG W 554 8.250 -6.495 -1.720 1.00 0.00 N ATOM 500 CA ARG W 554 8.919 -5.201 -1.762 1.00 0.00 C ATOM 501 C ARG W 554 7.961 -4.070 -1.403 1.00 0.00 C ATOM 502 O ARG W 554 6.851 -4.309 -0.931 1.00 0.00 O ATOM 503 CB ARG W 554 9.510 -4.958 -3.150 1.00 0.00 C ATOM 504 CG ARG W 554 10.255 -6.157 -3.714 1.00 0.00 C ATOM 505 CD ARG W 554 10.982 -5.804 -5.002 1.00 0.00 C ATOM 506 NE ARG W 554 12.122 -4.923 -4.765 1.00 0.00 N ATOM 507 CZ ARG W 554 12.997 -4.582 -5.704 1.00 0.00 C ATOM 508 NH1 ARG W 554 12.860 -5.046 -6.939 1.00 0.00 N ATOM 509 NH2 ARG W 554 14.010 -3.778 -5.411 1.00 0.00 N ATOM 0 H ARG W 554 7.243 -6.458 -1.879 1.00 0.00 H new ATOM 0 HA ARG W 554 9.721 -5.216 -1.024 1.00 0.00 H new ATOM 0 HB2 ARG W 554 8.707 -4.685 -3.835 1.00 0.00 H new ATOM 0 HB3 ARG W 554 10.191 -4.108 -3.102 1.00 0.00 H new ATOM 0 HG2 ARG W 554 10.972 -6.521 -2.978 1.00 0.00 H new ATOM 0 HG3 ARG W 554 9.552 -6.968 -3.902 1.00 0.00 H new ATOM 0 HD2 ARG W 554 11.325 -6.718 -5.486 1.00 0.00 H new ATOM 0 HD3 ARG W 554 10.287 -5.321 -5.689 1.00 0.00 H new ATOM 0 HE ARG W 554 12.254 -4.548 -3.825 1.00 0.00 H new ATOM 0 HH11 ARG W 554 12.082 -5.665 -7.168 1.00 0.00 H new ATOM 0 HH12 ARG W 554 13.532 -4.784 -7.660 1.00 0.00 H new ATOM 0 HH21 ARG W 554 14.119 -3.420 -4.462 1.00 0.00 H new ATOM 0 HH22 ARG W 554 14.680 -3.518 -6.134 1.00 0.00 H new ATOM 523 N THR W 555 8.403 -2.836 -1.632 1.00 0.00 N ATOM 524 CA THR W 555 7.589 -1.664 -1.336 1.00 0.00 C ATOM 525 C THR W 555 7.792 -0.576 -2.384 1.00 0.00 C ATOM 526 O THR W 555 8.701 -0.658 -3.211 1.00 0.00 O ATOM 527 CB THR W 555 7.920 -1.086 0.053 1.00 0.00 C ATOM 528 OG1 THR W 555 9.300 -0.704 0.109 1.00 0.00 O ATOM 529 CG2 THR W 555 7.625 -2.100 1.149 1.00 0.00 C ATOM 0 H THR W 555 9.321 -2.623 -2.022 1.00 0.00 H new ATOM 0 HA THR W 555 6.549 -1.991 -1.349 1.00 0.00 H new ATOM 0 HB THR W 555 7.293 -0.209 0.214 1.00 0.00 H new ATOM 0 HG1 THR W 555 9.567 -0.579 1.044 1.00 0.00 H new ATOM 0 HG21 THR W 555 7.867 -1.667 2.120 1.00 0.00 H new ATOM 0 HG22 THR W 555 6.568 -2.366 1.124 1.00 0.00 H new ATOM 0 HG23 THR W 555 8.228 -2.994 0.990 1.00 0.00 H new ATOM 537 N THR W 556 6.943 0.446 -2.343 1.00 0.00 N ATOM 538 CA THR W 556 7.032 1.553 -3.288 1.00 0.00 C ATOM 539 C THR W 556 6.231 2.756 -2.811 1.00 0.00 C ATOM 540 O THR W 556 5.400 2.648 -1.909 1.00 0.00 O ATOM 541 CB THR W 556 6.532 1.149 -4.688 1.00 0.00 C ATOM 542 OG1 THR W 556 6.333 2.320 -5.490 1.00 0.00 O ATOM 543 CG2 THR W 556 5.232 0.364 -4.602 1.00 0.00 C ATOM 0 H THR W 556 6.185 0.530 -1.665 1.00 0.00 H new ATOM 0 HA THR W 556 8.087 1.820 -3.349 1.00 0.00 H new ATOM 0 HB THR W 556 7.288 0.512 -5.147 1.00 0.00 H new ATOM 0 HG1 THR W 556 6.017 2.057 -6.380 1.00 0.00 H new ATOM 0 HG21 THR W 556 4.904 0.093 -5.605 1.00 0.00 H new ATOM 0 HG22 THR W 556 5.391 -0.541 -4.015 1.00 0.00 H new ATOM 0 HG23 THR W 556 4.468 0.977 -4.124 1.00 0.00 H new ATOM 551 N TRP W 557 6.488 3.904 -3.428 1.00 0.00 N ATOM 552 CA TRP W 557 5.796 5.138 -3.077 1.00 0.00 C ATOM 553 C TRP W 557 4.501 5.299 -3.862 1.00 0.00 C ATOM 554 O TRP W 557 3.943 6.391 -3.920 1.00 0.00 O ATOM 555 CB TRP W 557 6.685 6.345 -3.366 1.00 0.00 C ATOM 556 CG TRP W 557 7.881 6.449 -2.478 1.00 0.00 C ATOM 557 CD1 TRP W 557 9.172 6.653 -2.867 1.00 0.00 C ATOM 558 CD2 TRP W 557 7.899 6.360 -1.054 1.00 0.00 C ATOM 559 NE1 TRP W 557 9.993 6.702 -1.767 1.00 0.00 N ATOM 560 CE2 TRP W 557 9.234 6.525 -0.641 1.00 0.00 C ATOM 561 CE3 TRP W 557 6.912 6.161 -0.089 1.00 0.00 C ATOM 562 CZ2 TRP W 557 9.606 6.495 0.700 1.00 0.00 C ATOM 563 CZ3 TRP W 557 7.282 6.131 1.243 1.00 0.00 C ATOM 564 CH2 TRP W 557 8.619 6.299 1.627 1.00 0.00 C ATOM 0 H TRP W 557 7.173 4.005 -4.177 1.00 0.00 H new ATOM 0 HA TRP W 557 5.564 5.082 -2.014 1.00 0.00 H new ATOM 0 HB2 TRP W 557 7.019 6.297 -4.403 1.00 0.00 H new ATOM 0 HB3 TRP W 557 6.091 7.253 -3.264 1.00 0.00 H new ATOM 0 HD1 TRP W 557 9.501 6.760 -3.890 1.00 0.00 H new ATOM 0 HE1 TRP W 557 11.003 6.847 -1.786 1.00 0.00 H new ATOM 0 HE3 TRP W 557 5.879 6.033 -0.376 1.00 0.00 H new ATOM 0 HZ2 TRP W 557 10.636 6.622 0.998 1.00 0.00 H new ATOM 0 HZ3 TRP W 557 6.528 5.975 2.000 1.00 0.00 H new ATOM 0 HH2 TRP W 557 8.876 6.273 2.676 1.00 0.00 H new ATOM 575 N ILE W 558 4.035 4.229 -4.487 1.00 0.00 N ATOM 576 CA ILE W 558 2.822 4.305 -5.284 1.00 0.00 C ATOM 577 C ILE W 558 1.799 3.253 -4.872 1.00 0.00 C ATOM 578 O ILE W 558 2.155 2.167 -4.410 1.00 0.00 O ATOM 579 CB ILE W 558 3.153 4.146 -6.776 1.00 0.00 C ATOM 580 CG1 ILE W 558 4.322 5.071 -7.147 1.00 0.00 C ATOM 581 CG2 ILE W 558 1.926 4.432 -7.632 1.00 0.00 C ATOM 582 CD1 ILE W 558 3.920 6.515 -7.373 1.00 0.00 C ATOM 0 H ILE W 558 4.473 3.308 -4.459 1.00 0.00 H new ATOM 0 HA ILE W 558 2.382 5.287 -5.107 1.00 0.00 H new ATOM 0 HB ILE W 558 3.453 3.116 -6.969 1.00 0.00 H new ATOM 0 HG12 ILE W 558 5.068 5.033 -6.353 1.00 0.00 H new ATOM 0 HG13 ILE W 558 4.799 4.692 -8.051 1.00 0.00 H new ATOM 0 HG21 ILE W 558 2.181 4.314 -8.685 1.00 0.00 H new ATOM 0 HG22 ILE W 558 1.130 3.735 -7.371 1.00 0.00 H new ATOM 0 HG23 ILE W 558 1.587 5.452 -7.453 1.00 0.00 H new ATOM 0 HD11 ILE W 558 4.802 7.102 -7.631 1.00 0.00 H new ATOM 0 HD12 ILE W 558 3.198 6.568 -8.188 1.00 0.00 H new ATOM 0 HD13 ILE W 558 3.471 6.914 -6.463 1.00 0.00 H new ATOM 594 N ASP W 559 0.523 3.589 -5.039 1.00 0.00 N ATOM 595 CA ASP W 559 -0.566 2.687 -4.684 1.00 0.00 C ATOM 596 C ASP W 559 -1.176 2.048 -5.932 1.00 0.00 C ATOM 597 O ASP W 559 -1.763 2.743 -6.762 1.00 0.00 O ATOM 598 CB ASP W 559 -1.651 3.449 -3.920 1.00 0.00 C ATOM 599 CG ASP W 559 -1.079 4.305 -2.808 1.00 0.00 C ATOM 600 OD1 ASP W 559 0.152 4.263 -2.601 1.00 0.00 O ATOM 601 OD2 ASP W 559 -1.861 5.019 -2.145 1.00 0.00 O ATOM 0 H ASP W 559 0.218 4.485 -5.420 1.00 0.00 H new ATOM 0 HA ASP W 559 -0.159 1.898 -4.051 1.00 0.00 H new ATOM 0 HB2 ASP W 559 -2.205 4.081 -4.614 1.00 0.00 H new ATOM 0 HB3 ASP W 559 -2.363 2.739 -3.499 1.00 0.00 H new ATOM 606 N PRO W 560 -1.055 0.716 -6.090 1.00 0.00 N ATOM 607 CA PRO W 560 -1.608 0.015 -7.249 1.00 0.00 C ATOM 608 C PRO W 560 -3.080 0.344 -7.463 1.00 0.00 C ATOM 609 O PRO W 560 -3.587 0.275 -8.582 1.00 0.00 O ATOM 610 CB PRO W 560 -1.436 -1.473 -6.917 1.00 0.00 C ATOM 611 CG PRO W 560 -0.986 -1.537 -5.493 1.00 0.00 C ATOM 612 CD PRO W 560 -0.379 -0.204 -5.164 1.00 0.00 C ATOM 0 HA PRO W 560 -1.103 0.306 -8.170 1.00 0.00 H new ATOM 0 HB2 PRO W 560 -2.373 -2.012 -7.053 1.00 0.00 H new ATOM 0 HB3 PRO W 560 -0.703 -1.936 -7.577 1.00 0.00 H new ATOM 0 HG2 PRO W 560 -1.826 -1.752 -4.832 1.00 0.00 H new ATOM 0 HG3 PRO W 560 -0.259 -2.337 -5.354 1.00 0.00 H new ATOM 0 HD2 PRO W 560 -0.554 0.072 -4.124 1.00 0.00 H new ATOM 0 HD3 PRO W 560 0.700 -0.206 -5.316 1.00 0.00 H new ATOM 620 N ARG W 561 -3.761 0.707 -6.382 1.00 0.00 N ATOM 621 CA ARG W 561 -5.176 1.051 -6.450 1.00 0.00 C ATOM 622 C ARG W 561 -5.389 2.293 -7.308 1.00 0.00 C ATOM 623 O ARG W 561 -6.426 2.443 -7.954 1.00 0.00 O ATOM 624 CB ARG W 561 -5.735 1.282 -5.044 1.00 0.00 C ATOM 625 CG ARG W 561 -4.802 2.066 -4.138 1.00 0.00 C ATOM 626 CD ARG W 561 -5.567 2.800 -3.049 1.00 0.00 C ATOM 627 NE ARG W 561 -5.409 2.164 -1.745 1.00 0.00 N ATOM 628 CZ ARG W 561 -5.613 2.789 -0.591 1.00 0.00 C ATOM 629 NH1 ARG W 561 -5.985 4.062 -0.581 1.00 0.00 N ATOM 630 NH2 ARG W 561 -5.447 2.142 0.555 1.00 0.00 N ATOM 0 H ARG W 561 -3.356 0.771 -5.448 1.00 0.00 H new ATOM 0 HA ARG W 561 -5.708 0.218 -6.910 1.00 0.00 H new ATOM 0 HB2 ARG W 561 -6.683 1.814 -5.122 1.00 0.00 H new ATOM 0 HB3 ARG W 561 -5.948 0.317 -4.584 1.00 0.00 H new ATOM 0 HG2 ARG W 561 -4.081 1.387 -3.683 1.00 0.00 H new ATOM 0 HG3 ARG W 561 -4.235 2.783 -4.732 1.00 0.00 H new ATOM 0 HD2 ARG W 561 -5.219 3.831 -2.994 1.00 0.00 H new ATOM 0 HD3 ARG W 561 -6.625 2.834 -3.310 1.00 0.00 H new ATOM 0 HE ARG W 561 -5.126 1.184 -1.718 1.00 0.00 H new ATOM 0 HH11 ARG W 561 -6.115 4.562 -1.460 1.00 0.00 H new ATOM 0 HH12 ARG W 561 -6.141 4.541 0.306 1.00 0.00 H new ATOM 0 HH21 ARG W 561 -5.162 1.163 0.551 1.00 0.00 H new ATOM 0 HH22 ARG W 561 -5.604 2.624 1.440 1.00 0.00 H new ATOM 644 N ASN W 562 -4.399 3.181 -7.313 1.00 0.00 N ATOM 645 CA ASN W 562 -4.478 4.408 -8.097 1.00 0.00 C ATOM 646 C ASN W 562 -3.252 4.559 -8.994 1.00 0.00 C ATOM 647 O ASN W 562 -3.351 4.467 -10.217 1.00 0.00 O ATOM 648 CB ASN W 562 -4.606 5.626 -7.179 1.00 0.00 C ATOM 649 CG ASN W 562 -5.481 5.355 -5.971 1.00 0.00 C ATOM 650 OD1 ASN W 562 -6.620 4.908 -6.103 1.00 0.00 O ATOM 651 ND2 ASN W 562 -4.950 5.625 -4.785 1.00 0.00 N ATOM 0 H ASN W 562 -3.534 3.073 -6.783 1.00 0.00 H new ATOM 0 HA ASN W 562 -5.365 4.347 -8.727 1.00 0.00 H new ATOM 0 HB2 ASN W 562 -3.614 5.930 -6.844 1.00 0.00 H new ATOM 0 HB3 ASN W 562 -5.021 6.460 -7.744 1.00 0.00 H new ATOM 0 HD21 ASN W 562 -5.491 5.463 -3.935 1.00 0.00 H new ATOM 0 HD22 ASN W 562 -4.001 5.995 -4.723 1.00 0.00 H new ATOM 658 N GLY W 563 -2.098 4.792 -8.376 1.00 0.00 N ATOM 659 CA GLY W 563 -0.870 4.951 -9.133 1.00 0.00 C ATOM 660 C GLY W 563 -0.223 6.304 -8.911 1.00 0.00 C ATOM 661 O GLY W 563 0.342 6.889 -9.835 1.00 0.00 O ATOM 0 H GLY W 563 -1.992 4.873 -7.365 1.00 0.00 H new ATOM 0 HA2 GLY W 563 -0.169 4.166 -8.851 1.00 0.00 H new ATOM 0 HA3 GLY W 563 -1.082 4.823 -10.194 1.00 0.00 H new ATOM 727 N GLY P 228 14.330 6.837 1.368 1.00 0.00 N ATOM 728 CA GLY P 228 13.370 6.154 2.216 1.00 0.00 C ATOM 729 C GLY P 228 12.774 4.928 1.554 1.00 0.00 C ATOM 730 O GLY P 228 13.458 4.214 0.821 1.00 0.00 O ATOM 0 HA2 GLY P 228 13.857 5.859 3.145 1.00 0.00 H new ATOM 0 HA3 GLY P 228 12.569 6.844 2.481 1.00 0.00 H new ATOM 734 N LEU P 229 11.492 4.685 1.815 1.00 0.00 N ATOM 735 CA LEU P 229 10.793 3.539 1.244 1.00 0.00 C ATOM 736 C LEU P 229 11.339 2.230 1.804 1.00 0.00 C ATOM 737 O LEU P 229 11.933 1.435 1.075 1.00 0.00 O ATOM 738 CB LEU P 229 10.913 3.541 -0.281 1.00 0.00 C ATOM 739 CG LEU P 229 10.108 2.455 -0.995 1.00 0.00 C ATOM 740 CD1 LEU P 229 8.678 2.917 -1.223 1.00 0.00 C ATOM 741 CD2 LEU P 229 10.769 2.085 -2.314 1.00 0.00 C ATOM 0 H LEU P 229 10.915 5.269 2.420 1.00 0.00 H new ATOM 0 HA LEU P 229 9.741 3.621 1.518 1.00 0.00 H new ATOM 0 HB2 LEU P 229 10.593 4.514 -0.654 1.00 0.00 H new ATOM 0 HB3 LEU P 229 11.964 3.428 -0.548 1.00 0.00 H new ATOM 0 HG LEU P 229 10.085 1.568 -0.362 1.00 0.00 H new ATOM 0 HD11 LEU P 229 8.119 2.132 -1.732 1.00 0.00 H new ATOM 0 HD12 LEU P 229 8.208 3.133 -0.264 1.00 0.00 H new ATOM 0 HD13 LEU P 229 8.680 3.818 -1.837 1.00 0.00 H new ATOM 0 HD21 LEU P 229 10.184 1.311 -2.810 1.00 0.00 H new ATOM 0 HD22 LEU P 229 10.822 2.966 -2.954 1.00 0.00 H new ATOM 0 HD23 LEU P 229 11.776 1.713 -2.125 1.00 0.00 H new ATOM 753 N PRO P 230 11.137 1.982 3.109 1.00 0.00 N ATOM 754 CA PRO P 230 11.607 0.756 3.755 1.00 0.00 C ATOM 755 C PRO P 230 11.153 -0.486 3.000 1.00 0.00 C ATOM 756 O PRO P 230 9.963 -0.663 2.739 1.00 0.00 O ATOM 757 CB PRO P 230 10.964 0.812 5.141 1.00 0.00 C ATOM 758 CG PRO P 230 10.726 2.261 5.392 1.00 0.00 C ATOM 759 CD PRO P 230 10.429 2.869 4.049 1.00 0.00 C ATOM 0 HA PRO P 230 12.695 0.694 3.787 1.00 0.00 H new ATOM 0 HB2 PRO P 230 10.032 0.248 5.168 1.00 0.00 H new ATOM 0 HB3 PRO P 230 11.619 0.382 5.899 1.00 0.00 H new ATOM 0 HG2 PRO P 230 9.893 2.407 6.079 1.00 0.00 H new ATOM 0 HG3 PRO P 230 11.600 2.727 5.847 1.00 0.00 H new ATOM 0 HD2 PRO P 230 9.358 2.895 3.848 1.00 0.00 H new ATOM 0 HD3 PRO P 230 10.791 3.895 3.983 1.00 0.00 H new ATOM 767 N SER P 231 12.106 -1.339 2.645 1.00 0.00 N ATOM 768 CA SER P 231 11.798 -2.558 1.912 1.00 0.00 C ATOM 769 C SER P 231 10.861 -3.456 2.708 1.00 0.00 C ATOM 770 O SER P 231 10.884 -3.467 3.937 1.00 0.00 O ATOM 771 CB SER P 231 13.082 -3.317 1.572 1.00 0.00 C ATOM 772 OG SER P 231 14.109 -3.023 2.503 1.00 0.00 O ATOM 0 H SER P 231 13.096 -1.209 2.853 1.00 0.00 H new ATOM 0 HA SER P 231 11.297 -2.272 0.987 1.00 0.00 H new ATOM 0 HB2 SER P 231 12.885 -4.389 1.570 1.00 0.00 H new ATOM 0 HB3 SER P 231 13.410 -3.051 0.567 1.00 0.00 H new ATOM 0 HG SER P 231 14.919 -3.521 2.265 1.00 0.00 H new