USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=9 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 USER MOD Single : W 536 SER OG : rot 180:sc= 0 USER MOD Single : W 537 MET CE :methyl -144:sc= -0.044 (180deg=-1.15) USER MOD Single : W 538 GLN : amide:sc= -0.0313 X(o=-0.031,f=0) USER MOD Single : W 542 ASN : amide:sc= 0.446 K(o=0.45,f=-0.77) USER MOD Single : W 545 THR OG1 : rot 180:sc= 0.0344 USER MOD Single : W 550 HIS : no HE2:sc= -0.183 K(o=-0.18,f=-0.71) USER MOD Single : W 552 SER OG : rot 180:sc= 0 USER MOD Single : W 555 THR OG1 : rot -93:sc= -0.528 USER MOD Single : W 556 THR OG1 : rot 180:sc= -0.307 USER MOD Single : W 562 ASN :FLIP amide:sc= -0.0697 F(o=-1.5,f=-0.07) USER MOD ----------------------------------------------------------------- ATOM 127 N LEU W 531 -6.307 -2.364 -0.201 1.00 0.00 N ATOM 128 CA LEU W 531 -5.062 -2.833 -0.832 1.00 0.00 C ATOM 129 C LEU W 531 -5.307 -4.073 -1.696 1.00 0.00 C ATOM 130 O LEU W 531 -6.059 -4.968 -1.311 1.00 0.00 O ATOM 131 CB LEU W 531 -3.976 -3.149 0.215 1.00 0.00 C ATOM 132 CG LEU W 531 -4.415 -3.097 1.681 1.00 0.00 C ATOM 133 CD1 LEU W 531 -3.569 -4.032 2.530 1.00 0.00 C ATOM 134 CD2 LEU W 531 -4.325 -1.672 2.200 1.00 0.00 C ATOM 0 HA LEU W 531 -4.711 -2.020 -1.467 1.00 0.00 H new ATOM 0 HB2 LEU W 531 -3.582 -4.145 0.010 1.00 0.00 H new ATOM 0 HB3 LEU W 531 -3.154 -2.447 0.078 1.00 0.00 H new ATOM 0 HG LEU W 531 -5.451 -3.429 1.747 1.00 0.00 H new ATOM 0 HD11 LEU W 531 -3.898 -3.979 3.568 1.00 0.00 H new ATOM 0 HD12 LEU W 531 -3.679 -5.054 2.166 1.00 0.00 H new ATOM 0 HD13 LEU W 531 -2.522 -3.735 2.466 1.00 0.00 H new ATOM 0 HD21 LEU W 531 -4.639 -1.644 3.243 1.00 0.00 H new ATOM 0 HD22 LEU W 531 -3.296 -1.320 2.121 1.00 0.00 H new ATOM 0 HD23 LEU W 531 -4.975 -1.028 1.608 1.00 0.00 H new ATOM 146 N PRO W 532 -4.677 -4.135 -2.881 1.00 0.00 N ATOM 147 CA PRO W 532 -4.839 -5.262 -3.800 1.00 0.00 C ATOM 148 C PRO W 532 -4.602 -6.617 -3.132 1.00 0.00 C ATOM 149 O PRO W 532 -4.431 -6.703 -1.916 1.00 0.00 O ATOM 150 CB PRO W 532 -3.787 -5.006 -4.877 1.00 0.00 C ATOM 151 CG PRO W 532 -3.570 -3.537 -4.853 1.00 0.00 C ATOM 152 CD PRO W 532 -3.773 -3.107 -3.424 1.00 0.00 C ATOM 0 HA PRO W 532 -5.858 -5.317 -4.184 1.00 0.00 H new ATOM 0 HB2 PRO W 532 -2.864 -5.546 -4.665 1.00 0.00 H new ATOM 0 HB3 PRO W 532 -4.133 -5.339 -5.855 1.00 0.00 H new ATOM 0 HG2 PRO W 532 -2.567 -3.286 -5.197 1.00 0.00 H new ATOM 0 HG3 PRO W 532 -4.270 -3.029 -5.516 1.00 0.00 H new ATOM 0 HD2 PRO W 532 -2.831 -3.072 -2.878 1.00 0.00 H new ATOM 0 HD3 PRO W 532 -4.214 -2.112 -3.363 1.00 0.00 H new ATOM 160 N PRO W 533 -4.630 -7.698 -3.931 1.00 0.00 N ATOM 161 CA PRO W 533 -4.460 -9.074 -3.442 1.00 0.00 C ATOM 162 C PRO W 533 -3.048 -9.434 -3.012 1.00 0.00 C ATOM 163 O PRO W 533 -2.804 -10.553 -2.558 1.00 0.00 O ATOM 164 CB PRO W 533 -4.838 -9.935 -4.650 1.00 0.00 C ATOM 165 CG PRO W 533 -5.509 -9.012 -5.609 1.00 0.00 C ATOM 166 CD PRO W 533 -4.877 -7.676 -5.379 1.00 0.00 C ATOM 0 HA PRO W 533 -5.065 -9.220 -2.547 1.00 0.00 H new ATOM 0 HB2 PRO W 533 -3.955 -10.391 -5.098 1.00 0.00 H new ATOM 0 HB3 PRO W 533 -5.503 -10.748 -4.359 1.00 0.00 H new ATOM 0 HG2 PRO W 533 -5.367 -9.342 -6.638 1.00 0.00 H new ATOM 0 HG3 PRO W 533 -6.584 -8.974 -5.432 1.00 0.00 H new ATOM 0 HD2 PRO W 533 -3.955 -7.558 -5.948 1.00 0.00 H new ATOM 0 HD3 PRO W 533 -5.537 -6.858 -5.668 1.00 0.00 H new ATOM 174 N ARG W 534 -2.114 -8.521 -3.166 1.00 0.00 N ATOM 175 CA ARG W 534 -0.737 -8.815 -2.793 1.00 0.00 C ATOM 176 C ARG W 534 -0.005 -7.574 -2.325 1.00 0.00 C ATOM 177 O ARG W 534 1.168 -7.376 -2.644 1.00 0.00 O ATOM 178 CB ARG W 534 0.003 -9.447 -3.971 1.00 0.00 C ATOM 179 CG ARG W 534 -0.435 -10.875 -4.259 1.00 0.00 C ATOM 180 CD ARG W 534 0.059 -11.833 -3.189 1.00 0.00 C ATOM 181 NE ARG W 534 -0.807 -13.001 -3.057 1.00 0.00 N ATOM 182 CZ ARG W 534 -0.500 -14.064 -2.321 1.00 0.00 C ATOM 183 NH1 ARG W 534 0.646 -14.103 -1.656 1.00 0.00 N ATOM 184 NH2 ARG W 534 -1.340 -15.088 -2.247 1.00 0.00 N ATOM 0 H ARG W 534 -2.272 -7.585 -3.539 1.00 0.00 H new ATOM 0 HA ARG W 534 -0.763 -9.519 -1.961 1.00 0.00 H new ATOM 0 HB2 ARG W 534 -0.157 -8.838 -4.861 1.00 0.00 H new ATOM 0 HB3 ARG W 534 1.074 -9.437 -3.767 1.00 0.00 H new ATOM 0 HG2 ARG W 534 -1.523 -10.919 -4.315 1.00 0.00 H new ATOM 0 HG3 ARG W 534 -0.053 -11.185 -5.232 1.00 0.00 H new ATOM 0 HD2 ARG W 534 1.071 -12.158 -3.433 1.00 0.00 H new ATOM 0 HD3 ARG W 534 0.113 -11.312 -2.233 1.00 0.00 H new ATOM 0 HE ARG W 534 -1.696 -13.001 -3.557 1.00 0.00 H new ATOM 0 HH11 ARG W 534 1.293 -13.317 -1.709 1.00 0.00 H new ATOM 0 HH12 ARG W 534 0.880 -14.919 -1.091 1.00 0.00 H new ATOM 0 HH21 ARG W 534 -2.224 -15.061 -2.756 1.00 0.00 H new ATOM 0 HH22 ARG W 534 -1.102 -15.903 -1.681 1.00 0.00 H new ATOM 198 N TRP W 535 -0.697 -6.738 -1.572 1.00 0.00 N ATOM 199 CA TRP W 535 -0.091 -5.514 -1.071 1.00 0.00 C ATOM 200 C TRP W 535 -0.519 -5.206 0.356 1.00 0.00 C ATOM 201 O TRP W 535 -1.424 -5.838 0.900 1.00 0.00 O ATOM 202 CB TRP W 535 -0.434 -4.339 -1.979 1.00 0.00 C ATOM 203 CG TRP W 535 0.018 -4.535 -3.391 1.00 0.00 C ATOM 204 CD1 TRP W 535 -0.445 -5.462 -4.274 1.00 0.00 C ATOM 205 CD2 TRP W 535 1.024 -3.790 -4.077 1.00 0.00 C ATOM 206 NE1 TRP W 535 0.200 -5.332 -5.477 1.00 0.00 N ATOM 207 CE2 TRP W 535 1.110 -4.308 -5.380 1.00 0.00 C ATOM 208 CE3 TRP W 535 1.856 -2.729 -3.714 1.00 0.00 C ATOM 209 CZ2 TRP W 535 1.996 -3.797 -6.322 1.00 0.00 C ATOM 210 CZ3 TRP W 535 2.738 -2.224 -4.651 1.00 0.00 C ATOM 211 CH2 TRP W 535 2.801 -2.757 -5.942 1.00 0.00 C ATOM 0 H TRP W 535 -1.668 -6.880 -1.295 1.00 0.00 H new ATOM 0 HA TRP W 535 0.988 -5.668 -1.068 1.00 0.00 H new ATOM 0 HB2 TRP W 535 -1.513 -4.182 -1.968 1.00 0.00 H new ATOM 0 HB3 TRP W 535 0.024 -3.434 -1.580 1.00 0.00 H new ATOM 0 HD1 TRP W 535 -1.209 -6.194 -4.058 1.00 0.00 H new ATOM 0 HE1 TRP W 535 0.032 -5.901 -6.306 1.00 0.00 H new ATOM 0 HE3 TRP W 535 1.811 -2.311 -2.719 1.00 0.00 H new ATOM 0 HZ2 TRP W 535 2.047 -4.207 -7.320 1.00 0.00 H new ATOM 0 HZ3 TRP W 535 3.388 -1.405 -4.382 1.00 0.00 H new ATOM 0 HH2 TRP W 535 3.498 -2.340 -6.653 1.00 0.00 H new ATOM 222 N SER W 536 0.149 -4.224 0.952 1.00 0.00 N ATOM 223 CA SER W 536 -0.140 -3.807 2.316 1.00 0.00 C ATOM 224 C SER W 536 -0.140 -2.285 2.415 1.00 0.00 C ATOM 225 O SER W 536 -0.302 -1.590 1.413 1.00 0.00 O ATOM 226 CB SER W 536 0.895 -4.393 3.277 1.00 0.00 C ATOM 227 OG SER W 536 0.269 -5.081 4.346 1.00 0.00 O ATOM 0 H SER W 536 0.901 -3.699 0.505 1.00 0.00 H new ATOM 0 HA SER W 536 -1.128 -4.177 2.591 1.00 0.00 H new ATOM 0 HB2 SER W 536 1.552 -5.075 2.737 1.00 0.00 H new ATOM 0 HB3 SER W 536 1.522 -3.594 3.673 1.00 0.00 H new ATOM 0 HG SER W 536 0.953 -5.447 4.945 1.00 0.00 H new ATOM 233 N MET W 537 0.044 -1.772 3.626 1.00 0.00 N ATOM 234 CA MET W 537 0.069 -0.333 3.847 1.00 0.00 C ATOM 235 C MET W 537 0.781 0.005 5.151 1.00 0.00 C ATOM 236 O MET W 537 0.512 -0.598 6.189 1.00 0.00 O ATOM 237 CB MET W 537 -1.355 0.222 3.869 1.00 0.00 C ATOM 238 CG MET W 537 -1.925 0.487 2.485 1.00 0.00 C ATOM 239 SD MET W 537 -3.425 1.486 2.535 1.00 0.00 S ATOM 240 CE MET W 537 -2.783 3.083 2.039 1.00 0.00 C ATOM 0 H MET W 537 0.178 -2.331 4.468 1.00 0.00 H new ATOM 0 HA MET W 537 0.619 0.128 3.026 1.00 0.00 H new ATOM 0 HB2 MET W 537 -2.003 -0.482 4.391 1.00 0.00 H new ATOM 0 HB3 MET W 537 -1.366 1.150 4.441 1.00 0.00 H new ATOM 0 HG2 MET W 537 -1.175 0.994 1.878 1.00 0.00 H new ATOM 0 HG3 MET W 537 -2.141 -0.463 1.997 1.00 0.00 H new ATOM 0 HE1 MET W 537 -3.304 3.870 2.584 1.00 0.00 H new ATOM 0 HE2 MET W 537 -1.717 3.132 2.262 1.00 0.00 H new ATOM 0 HE3 MET W 537 -2.936 3.220 0.969 1.00 0.00 H new ATOM 250 N GLN W 538 1.694 0.970 5.091 1.00 0.00 N ATOM 251 CA GLN W 538 2.444 1.380 6.272 1.00 0.00 C ATOM 252 C GLN W 538 3.187 2.688 6.024 1.00 0.00 C ATOM 253 O GLN W 538 3.650 2.951 4.915 1.00 0.00 O ATOM 254 CB GLN W 538 3.438 0.289 6.667 1.00 0.00 C ATOM 255 CG GLN W 538 4.206 0.597 7.944 1.00 0.00 C ATOM 256 CD GLN W 538 3.603 -0.076 9.162 1.00 0.00 C ATOM 257 OE1 GLN W 538 3.088 0.589 10.061 1.00 0.00 O ATOM 258 NE2 GLN W 538 3.664 -1.402 9.197 1.00 0.00 N ATOM 0 H GLN W 538 1.931 1.480 4.240 1.00 0.00 H new ATOM 0 HA GLN W 538 1.735 1.536 7.085 1.00 0.00 H new ATOM 0 HB2 GLN W 538 2.901 -0.651 6.794 1.00 0.00 H new ATOM 0 HB3 GLN W 538 4.148 0.144 5.852 1.00 0.00 H new ATOM 0 HG2 GLN W 538 5.240 0.273 7.829 1.00 0.00 H new ATOM 0 HG3 GLN W 538 4.225 1.675 8.101 1.00 0.00 H new ATOM 0 HE21 GLN W 538 4.100 -1.913 8.429 1.00 0.00 H new ATOM 0 HE22 GLN W 538 3.275 -1.910 9.991 1.00 0.00 H new ATOM 267 N VAL W 539 3.302 3.501 7.069 1.00 0.00 N ATOM 268 CA VAL W 539 3.996 4.777 6.968 1.00 0.00 C ATOM 269 C VAL W 539 5.483 4.603 7.251 1.00 0.00 C ATOM 270 O VAL W 539 5.880 4.303 8.376 1.00 0.00 O ATOM 271 CB VAL W 539 3.411 5.816 7.943 1.00 0.00 C ATOM 272 CG1 VAL W 539 3.463 5.297 9.372 1.00 0.00 C ATOM 273 CG2 VAL W 539 4.152 7.139 7.822 1.00 0.00 C ATOM 0 H VAL W 539 2.923 3.298 7.994 1.00 0.00 H new ATOM 0 HA VAL W 539 3.859 5.139 5.949 1.00 0.00 H new ATOM 0 HB VAL W 539 2.367 5.985 7.680 1.00 0.00 H new ATOM 0 HG11 VAL W 539 3.045 6.045 10.046 1.00 0.00 H new ATOM 0 HG12 VAL W 539 2.883 4.377 9.446 1.00 0.00 H new ATOM 0 HG13 VAL W 539 4.498 5.097 9.649 1.00 0.00 H new ATOM 0 HG21 VAL W 539 3.725 7.860 8.518 1.00 0.00 H new ATOM 0 HG22 VAL W 539 5.206 6.989 8.057 1.00 0.00 H new ATOM 0 HG23 VAL W 539 4.057 7.517 6.804 1.00 0.00 H new ATOM 283 N ALA W 540 6.300 4.784 6.221 1.00 0.00 N ATOM 284 CA ALA W 540 7.744 4.637 6.353 1.00 0.00 C ATOM 285 C ALA W 540 8.349 5.784 7.156 1.00 0.00 C ATOM 286 O ALA W 540 7.694 6.797 7.399 1.00 0.00 O ATOM 287 CB ALA W 540 8.390 4.555 4.978 1.00 0.00 C ATOM 0 H ALA W 540 5.986 5.033 5.283 1.00 0.00 H new ATOM 0 HA ALA W 540 7.940 3.712 6.895 1.00 0.00 H new ATOM 0 HB1 ALA W 540 9.469 4.445 5.089 1.00 0.00 H new ATOM 0 HB2 ALA W 540 7.991 3.695 4.439 1.00 0.00 H new ATOM 0 HB3 ALA W 540 8.173 5.466 4.419 1.00 0.00 H new ATOM 293 N PRO W 541 9.620 5.643 7.572 1.00 0.00 N ATOM 294 CA PRO W 541 10.317 6.677 8.341 1.00 0.00 C ATOM 295 C PRO W 541 10.566 7.926 7.507 1.00 0.00 C ATOM 296 O PRO W 541 10.701 9.027 8.041 1.00 0.00 O ATOM 297 CB PRO W 541 11.642 6.012 8.723 1.00 0.00 C ATOM 298 CG PRO W 541 11.850 4.957 7.692 1.00 0.00 C ATOM 299 CD PRO W 541 10.478 4.472 7.313 1.00 0.00 C ATOM 0 HA PRO W 541 9.738 7.011 9.202 1.00 0.00 H new ATOM 0 HB2 PRO W 541 12.460 6.732 8.723 1.00 0.00 H new ATOM 0 HB3 PRO W 541 11.595 5.583 9.724 1.00 0.00 H new ATOM 0 HG2 PRO W 541 12.376 5.357 6.825 1.00 0.00 H new ATOM 0 HG3 PRO W 541 12.457 4.142 8.085 1.00 0.00 H new ATOM 0 HD2 PRO W 541 10.434 4.165 6.268 1.00 0.00 H new ATOM 0 HD3 PRO W 541 10.176 3.612 7.911 1.00 0.00 H new ATOM 307 N ASN W 542 10.616 7.745 6.192 1.00 0.00 N ATOM 308 CA ASN W 542 10.838 8.855 5.275 1.00 0.00 C ATOM 309 C ASN W 542 9.843 9.976 5.543 1.00 0.00 C ATOM 310 O ASN W 542 10.141 11.151 5.335 1.00 0.00 O ATOM 311 CB ASN W 542 10.709 8.375 3.827 1.00 0.00 C ATOM 312 CG ASN W 542 11.051 9.457 2.823 1.00 0.00 C ATOM 313 OD1 ASN W 542 11.841 10.358 3.107 1.00 0.00 O ATOM 314 ND2 ASN W 542 10.455 9.372 1.640 1.00 0.00 N ATOM 0 H ASN W 542 10.506 6.839 5.737 1.00 0.00 H new ATOM 0 HA ASN W 542 11.846 9.239 5.434 1.00 0.00 H new ATOM 0 HB2 ASN W 542 11.366 7.519 3.672 1.00 0.00 H new ATOM 0 HB3 ASN W 542 9.690 8.030 3.652 1.00 0.00 H new ATOM 0 HD21 ASN W 542 10.645 10.071 0.922 1.00 0.00 H new ATOM 0 HD22 ASN W 542 9.807 8.608 1.449 1.00 0.00 H new ATOM 321 N GLY W 543 8.657 9.600 6.013 1.00 0.00 N ATOM 322 CA GLY W 543 7.632 10.582 6.311 1.00 0.00 C ATOM 323 C GLY W 543 6.372 10.394 5.486 1.00 0.00 C ATOM 324 O GLY W 543 5.350 11.024 5.758 1.00 0.00 O ATOM 0 H GLY W 543 8.388 8.632 6.192 1.00 0.00 H new ATOM 0 HA2 GLY W 543 7.378 10.524 7.370 1.00 0.00 H new ATOM 0 HA3 GLY W 543 8.031 11.581 6.133 1.00 0.00 H new ATOM 328 N ARG W 544 6.436 9.529 4.477 1.00 0.00 N ATOM 329 CA ARG W 544 5.280 9.278 3.626 1.00 0.00 C ATOM 330 C ARG W 544 4.907 7.800 3.630 1.00 0.00 C ATOM 331 O ARG W 544 5.742 6.940 3.908 1.00 0.00 O ATOM 332 CB ARG W 544 5.551 9.773 2.194 1.00 0.00 C ATOM 333 CG ARG W 544 6.313 8.788 1.317 1.00 0.00 C ATOM 334 CD ARG W 544 6.603 9.375 -0.054 1.00 0.00 C ATOM 335 NE ARG W 544 7.730 10.303 -0.023 1.00 0.00 N ATOM 336 CZ ARG W 544 8.255 10.863 -1.108 1.00 0.00 C ATOM 337 NH1 ARG W 544 7.750 10.594 -2.305 1.00 0.00 N ATOM 338 NH2 ARG W 544 9.282 11.692 -0.998 1.00 0.00 N ATOM 0 H ARG W 544 7.269 8.995 4.231 1.00 0.00 H new ATOM 0 HA ARG W 544 4.433 9.834 4.028 1.00 0.00 H new ATOM 0 HB2 ARG W 544 4.598 10.003 1.717 1.00 0.00 H new ATOM 0 HB3 ARG W 544 6.115 10.705 2.246 1.00 0.00 H new ATOM 0 HG2 ARG W 544 7.250 8.515 1.803 1.00 0.00 H new ATOM 0 HG3 ARG W 544 5.732 7.872 1.207 1.00 0.00 H new ATOM 0 HD2 ARG W 544 6.816 8.569 -0.756 1.00 0.00 H new ATOM 0 HD3 ARG W 544 5.717 9.892 -0.422 1.00 0.00 H new ATOM 0 HE ARG W 544 8.138 10.535 0.883 1.00 0.00 H new ATOM 0 HH11 ARG W 544 6.958 9.957 -2.393 1.00 0.00 H new ATOM 0 HH12 ARG W 544 8.153 11.024 -3.137 1.00 0.00 H new ATOM 0 HH21 ARG W 544 9.672 11.902 -0.079 1.00 0.00 H new ATOM 0 HH22 ARG W 544 9.683 12.120 -1.832 1.00 0.00 H new ATOM 352 N THR W 545 3.649 7.512 3.318 1.00 0.00 N ATOM 353 CA THR W 545 3.174 6.139 3.283 1.00 0.00 C ATOM 354 C THR W 545 3.556 5.470 1.976 1.00 0.00 C ATOM 355 O THR W 545 3.589 6.109 0.925 1.00 0.00 O ATOM 356 CB THR W 545 1.648 6.051 3.450 1.00 0.00 C ATOM 357 OG1 THR W 545 1.019 7.172 2.817 1.00 0.00 O ATOM 358 CG2 THR W 545 1.263 6.009 4.920 1.00 0.00 C ATOM 0 H THR W 545 2.943 8.211 3.087 1.00 0.00 H new ATOM 0 HA THR W 545 3.649 5.626 4.120 1.00 0.00 H new ATOM 0 HB THR W 545 1.307 5.130 2.977 1.00 0.00 H new ATOM 0 HG1 THR W 545 0.047 7.107 2.927 1.00 0.00 H new ATOM 0 HG21 THR W 545 0.179 5.947 5.010 1.00 0.00 H new ATOM 0 HG22 THR W 545 1.717 5.137 5.390 1.00 0.00 H new ATOM 0 HG23 THR W 545 1.617 6.913 5.415 1.00 0.00 H new ATOM 366 N PHE W 546 3.846 4.181 2.045 1.00 0.00 N ATOM 367 CA PHE W 546 4.224 3.428 0.866 1.00 0.00 C ATOM 368 C PHE W 546 3.321 2.219 0.687 1.00 0.00 C ATOM 369 O PHE W 546 2.431 1.968 1.500 1.00 0.00 O ATOM 370 CB PHE W 546 5.672 2.970 0.984 1.00 0.00 C ATOM 371 CG PHE W 546 5.946 2.190 2.237 1.00 0.00 C ATOM 372 CD1 PHE W 546 6.095 2.838 3.454 1.00 0.00 C ATOM 373 CD2 PHE W 546 6.051 0.810 2.197 1.00 0.00 C ATOM 374 CE1 PHE W 546 6.344 2.115 4.608 1.00 0.00 C ATOM 375 CE2 PHE W 546 6.300 0.086 3.346 1.00 0.00 C ATOM 376 CZ PHE W 546 6.448 0.739 4.553 1.00 0.00 C ATOM 0 H PHE W 546 3.826 3.636 2.907 1.00 0.00 H new ATOM 0 HA PHE W 546 4.117 4.076 -0.004 1.00 0.00 H new ATOM 0 HB2 PHE W 546 5.924 2.356 0.119 1.00 0.00 H new ATOM 0 HB3 PHE W 546 6.325 3.842 0.957 1.00 0.00 H new ATOM 0 HD1 PHE W 546 6.016 3.914 3.502 1.00 0.00 H new ATOM 0 HD2 PHE W 546 5.937 0.293 1.255 1.00 0.00 H new ATOM 0 HE1 PHE W 546 6.457 2.627 5.552 1.00 0.00 H new ATOM 0 HE2 PHE W 546 6.379 -0.990 3.300 1.00 0.00 H new ATOM 0 HZ PHE W 546 6.645 0.175 5.453 1.00 0.00 H new ATOM 386 N PHE W 547 3.564 1.464 -0.374 1.00 0.00 N ATOM 387 CA PHE W 547 2.781 0.271 -0.649 1.00 0.00 C ATOM 388 C PHE W 547 3.685 -0.940 -0.791 1.00 0.00 C ATOM 389 O PHE W 547 4.558 -0.980 -1.658 1.00 0.00 O ATOM 390 CB PHE W 547 1.936 0.457 -1.910 1.00 0.00 C ATOM 391 CG PHE W 547 0.469 0.595 -1.622 1.00 0.00 C ATOM 392 CD1 PHE W 547 -0.346 -0.524 -1.563 1.00 0.00 C ATOM 393 CD2 PHE W 547 -0.095 1.843 -1.409 1.00 0.00 C ATOM 394 CE1 PHE W 547 -1.696 -0.402 -1.296 1.00 0.00 C ATOM 395 CE2 PHE W 547 -1.445 1.972 -1.142 1.00 0.00 C ATOM 396 CZ PHE W 547 -2.246 0.848 -1.085 1.00 0.00 C ATOM 0 H PHE W 547 4.296 1.657 -1.057 1.00 0.00 H new ATOM 0 HA PHE W 547 2.109 0.104 0.193 1.00 0.00 H new ATOM 0 HB2 PHE W 547 2.280 1.343 -2.443 1.00 0.00 H new ATOM 0 HB3 PHE W 547 2.091 -0.394 -2.573 1.00 0.00 H new ATOM 0 HD1 PHE W 547 0.079 -1.503 -1.728 1.00 0.00 H new ATOM 0 HD2 PHE W 547 0.527 2.725 -1.452 1.00 0.00 H new ATOM 0 HE1 PHE W 547 -2.320 -1.282 -1.252 1.00 0.00 H new ATOM 0 HE2 PHE W 547 -1.873 2.950 -0.978 1.00 0.00 H new ATOM 0 HZ PHE W 547 -3.301 0.946 -0.876 1.00 0.00 H new ATOM 406 N ILE W 548 3.469 -1.922 0.070 1.00 0.00 N ATOM 407 CA ILE W 548 4.262 -3.137 0.049 1.00 0.00 C ATOM 408 C ILE W 548 3.786 -4.065 -1.058 1.00 0.00 C ATOM 409 O ILE W 548 2.588 -4.240 -1.263 1.00 0.00 O ATOM 410 CB ILE W 548 4.194 -3.866 1.406 1.00 0.00 C ATOM 411 CG1 ILE W 548 4.744 -2.963 2.513 1.00 0.00 C ATOM 412 CG2 ILE W 548 4.964 -5.177 1.354 1.00 0.00 C ATOM 413 CD1 ILE W 548 3.744 -2.673 3.610 1.00 0.00 C ATOM 0 H ILE W 548 2.749 -1.899 0.793 1.00 0.00 H new ATOM 0 HA ILE W 548 5.298 -2.856 -0.142 1.00 0.00 H new ATOM 0 HB ILE W 548 3.151 -4.096 1.625 1.00 0.00 H new ATOM 0 HG12 ILE W 548 5.624 -3.434 2.950 1.00 0.00 H new ATOM 0 HG13 ILE W 548 5.072 -2.021 2.073 1.00 0.00 H new ATOM 0 HG21 ILE W 548 4.902 -5.674 2.322 1.00 0.00 H new ATOM 0 HG22 ILE W 548 4.534 -5.821 0.587 1.00 0.00 H new ATOM 0 HG23 ILE W 548 6.008 -4.976 1.115 1.00 0.00 H new ATOM 0 HD11 ILE W 548 4.203 -2.028 4.359 1.00 0.00 H new ATOM 0 HD12 ILE W 548 2.873 -2.174 3.186 1.00 0.00 H new ATOM 0 HD13 ILE W 548 3.435 -3.608 4.077 1.00 0.00 H new ATOM 425 N ASP W 549 4.736 -4.642 -1.780 1.00 0.00 N ATOM 426 CA ASP W 549 4.421 -5.542 -2.880 1.00 0.00 C ATOM 427 C ASP W 549 4.703 -6.994 -2.500 1.00 0.00 C ATOM 428 O ASP W 549 5.853 -7.431 -2.482 1.00 0.00 O ATOM 429 CB ASP W 549 5.228 -5.152 -4.123 1.00 0.00 C ATOM 430 CG ASP W 549 5.080 -6.146 -5.257 1.00 0.00 C ATOM 431 OD1 ASP W 549 3.934 -6.558 -5.540 1.00 0.00 O ATOM 432 OD2 ASP W 549 6.108 -6.514 -5.862 1.00 0.00 O ATOM 0 H ASP W 549 5.734 -4.502 -1.623 1.00 0.00 H new ATOM 0 HA ASP W 549 3.358 -5.453 -3.102 1.00 0.00 H new ATOM 0 HB2 ASP W 549 4.907 -4.168 -4.465 1.00 0.00 H new ATOM 0 HB3 ASP W 549 6.281 -5.068 -3.855 1.00 0.00 H new ATOM 437 N HIS W 550 3.640 -7.735 -2.204 1.00 0.00 N ATOM 438 CA HIS W 550 3.764 -9.139 -1.832 1.00 0.00 C ATOM 439 C HIS W 550 4.143 -9.986 -3.044 1.00 0.00 C ATOM 440 O HIS W 550 4.724 -11.063 -2.904 1.00 0.00 O ATOM 441 CB HIS W 550 2.451 -9.643 -1.233 1.00 0.00 C ATOM 442 CG HIS W 550 2.147 -9.068 0.116 1.00 0.00 C ATOM 443 ND1 HIS W 550 1.743 -9.864 1.160 1.00 0.00 N ATOM 444 CD2 HIS W 550 2.201 -7.781 0.536 1.00 0.00 C ATOM 445 CE1 HIS W 550 1.562 -9.052 2.185 1.00 0.00 C ATOM 446 NE2 HIS W 550 1.827 -7.779 1.855 1.00 0.00 N ATOM 0 H HIS W 550 2.682 -7.385 -2.215 1.00 0.00 H new ATOM 0 HA HIS W 550 4.554 -9.228 -1.086 1.00 0.00 H new ATOM 0 HB2 HIS W 550 1.635 -9.402 -1.914 1.00 0.00 H new ATOM 0 HB3 HIS W 550 2.490 -10.729 -1.155 1.00 0.00 H new ATOM 0 HD1 HIS W 550 1.610 -10.875 1.146 1.00 0.00 H new ATOM 0 HD2 HIS W 550 2.484 -6.922 -0.054 1.00 0.00 H new ATOM 0 HE1 HIS W 550 1.241 -9.372 3.165 1.00 0.00 H new ATOM 454 N ALA W 551 3.810 -9.492 -4.234 1.00 0.00 N ATOM 455 CA ALA W 551 4.114 -10.200 -5.471 1.00 0.00 C ATOM 456 C ALA W 551 5.603 -10.514 -5.575 1.00 0.00 C ATOM 457 O ALA W 551 5.991 -11.574 -6.065 1.00 0.00 O ATOM 458 CB ALA W 551 3.660 -9.382 -6.672 1.00 0.00 C ATOM 0 H ALA W 551 3.329 -8.602 -4.366 1.00 0.00 H new ATOM 0 HA ALA W 551 3.571 -11.145 -5.461 1.00 0.00 H new ATOM 0 HB1 ALA W 551 3.893 -9.922 -7.589 1.00 0.00 H new ATOM 0 HB2 ALA W 551 2.585 -9.215 -6.613 1.00 0.00 H new ATOM 0 HB3 ALA W 551 4.177 -8.422 -6.675 1.00 0.00 H new ATOM 464 N SER W 552 6.433 -9.586 -5.112 1.00 0.00 N ATOM 465 CA SER W 552 7.881 -9.766 -5.155 1.00 0.00 C ATOM 466 C SER W 552 8.534 -9.367 -3.834 1.00 0.00 C ATOM 467 O SER W 552 9.747 -9.171 -3.769 1.00 0.00 O ATOM 468 CB SER W 552 8.478 -8.939 -6.293 1.00 0.00 C ATOM 469 OG SER W 552 9.224 -9.755 -7.180 1.00 0.00 O ATOM 0 H SER W 552 6.129 -8.702 -4.703 1.00 0.00 H new ATOM 0 HA SER W 552 8.079 -10.824 -5.327 1.00 0.00 H new ATOM 0 HB2 SER W 552 7.680 -8.437 -6.840 1.00 0.00 H new ATOM 0 HB3 SER W 552 9.121 -8.160 -5.882 1.00 0.00 H new ATOM 0 HG SER W 552 9.594 -9.202 -7.900 1.00 0.00 H new ATOM 475 N ARG W 553 7.728 -9.245 -2.782 1.00 0.00 N ATOM 476 CA ARG W 553 8.241 -8.870 -1.471 1.00 0.00 C ATOM 477 C ARG W 553 9.049 -7.578 -1.548 1.00 0.00 C ATOM 478 O ARG W 553 10.262 -7.581 -1.337 1.00 0.00 O ATOM 479 CB ARG W 553 9.107 -9.993 -0.899 1.00 0.00 C ATOM 480 CG ARG W 553 8.310 -11.073 -0.188 1.00 0.00 C ATOM 481 CD ARG W 553 7.580 -11.967 -1.177 1.00 0.00 C ATOM 482 NE ARG W 553 6.584 -12.811 -0.523 1.00 0.00 N ATOM 483 CZ ARG W 553 5.812 -13.676 -1.173 1.00 0.00 C ATOM 484 NH1 ARG W 553 5.921 -13.805 -2.488 1.00 0.00 N ATOM 485 NH2 ARG W 553 4.931 -14.411 -0.510 1.00 0.00 N ATOM 0 H ARG W 553 6.720 -9.400 -2.813 1.00 0.00 H new ATOM 0 HA ARG W 553 7.389 -8.704 -0.811 1.00 0.00 H new ATOM 0 HB2 ARG W 553 9.678 -10.448 -1.708 1.00 0.00 H new ATOM 0 HB3 ARG W 553 9.827 -9.566 -0.201 1.00 0.00 H new ATOM 0 HG2 ARG W 553 8.979 -11.677 0.425 1.00 0.00 H new ATOM 0 HG3 ARG W 553 7.590 -10.611 0.487 1.00 0.00 H new ATOM 0 HD2 ARG W 553 7.092 -11.350 -1.931 1.00 0.00 H new ATOM 0 HD3 ARG W 553 8.302 -12.596 -1.698 1.00 0.00 H new ATOM 0 HE ARG W 553 6.475 -12.732 0.488 1.00 0.00 H new ATOM 0 HH11 ARG W 553 6.598 -13.240 -3.001 1.00 0.00 H new ATOM 0 HH12 ARG W 553 5.328 -14.469 -2.986 1.00 0.00 H new ATOM 0 HH21 ARG W 553 4.844 -14.314 0.502 1.00 0.00 H new ATOM 0 HH22 ARG W 553 4.340 -15.074 -1.011 1.00 0.00 H new ATOM 499 N ARG W 554 8.370 -6.475 -1.852 1.00 0.00 N ATOM 500 CA ARG W 554 9.029 -5.176 -1.957 1.00 0.00 C ATOM 501 C ARG W 554 8.101 -4.050 -1.505 1.00 0.00 C ATOM 502 O ARG W 554 7.106 -4.289 -0.820 1.00 0.00 O ATOM 503 CB ARG W 554 9.476 -4.927 -3.397 1.00 0.00 C ATOM 504 CG ARG W 554 9.990 -6.171 -4.104 1.00 0.00 C ATOM 505 CD ARG W 554 11.391 -6.534 -3.640 1.00 0.00 C ATOM 506 NE ARG W 554 12.391 -6.256 -4.667 1.00 0.00 N ATOM 507 CZ ARG W 554 13.701 -6.304 -4.450 1.00 0.00 C ATOM 508 NH1 ARG W 554 14.166 -6.614 -3.247 1.00 0.00 N ATOM 509 NH2 ARG W 554 14.548 -6.041 -5.436 1.00 0.00 N ATOM 0 H ARG W 554 7.366 -6.454 -2.030 1.00 0.00 H new ATOM 0 HA ARG W 554 9.901 -5.188 -1.303 1.00 0.00 H new ATOM 0 HB2 ARG W 554 8.638 -4.519 -3.962 1.00 0.00 H new ATOM 0 HB3 ARG W 554 10.260 -4.170 -3.398 1.00 0.00 H new ATOM 0 HG2 ARG W 554 9.315 -7.005 -3.913 1.00 0.00 H new ATOM 0 HG3 ARG W 554 9.994 -6.004 -5.181 1.00 0.00 H new ATOM 0 HD2 ARG W 554 11.632 -5.973 -2.737 1.00 0.00 H new ATOM 0 HD3 ARG W 554 11.424 -7.591 -3.377 1.00 0.00 H new ATOM 0 HE ARG W 554 12.066 -6.012 -5.602 1.00 0.00 H new ATOM 0 HH11 ARG W 554 13.518 -6.816 -2.486 1.00 0.00 H new ATOM 0 HH12 ARG W 554 15.172 -6.650 -3.083 1.00 0.00 H new ATOM 0 HH21 ARG W 554 14.194 -5.802 -6.362 1.00 0.00 H new ATOM 0 HH22 ARG W 554 15.553 -6.078 -5.268 1.00 0.00 H new ATOM 523 N THR W 555 8.433 -2.823 -1.898 1.00 0.00 N ATOM 524 CA THR W 555 7.632 -1.655 -1.539 1.00 0.00 C ATOM 525 C THR W 555 7.750 -0.563 -2.599 1.00 0.00 C ATOM 526 O THR W 555 8.546 -0.675 -3.533 1.00 0.00 O ATOM 527 CB THR W 555 8.053 -1.077 -0.175 1.00 0.00 C ATOM 528 OG1 THR W 555 9.382 -0.547 -0.257 1.00 0.00 O ATOM 529 CG2 THR W 555 7.997 -2.146 0.904 1.00 0.00 C ATOM 0 H THR W 555 9.253 -2.611 -2.466 1.00 0.00 H new ATOM 0 HA THR W 555 6.597 -1.990 -1.476 1.00 0.00 H new ATOM 0 HB THR W 555 7.358 -0.279 0.087 1.00 0.00 H new ATOM 0 HG1 THR W 555 10.026 -1.237 0.007 1.00 0.00 H new ATOM 0 HG21 THR W 555 8.298 -1.715 1.859 1.00 0.00 H new ATOM 0 HG22 THR W 555 6.980 -2.529 0.984 1.00 0.00 H new ATOM 0 HG23 THR W 555 8.673 -2.961 0.644 1.00 0.00 H new ATOM 537 N THR W 556 6.955 0.492 -2.451 1.00 0.00 N ATOM 538 CA THR W 556 6.973 1.603 -3.399 1.00 0.00 C ATOM 539 C THR W 556 6.224 2.816 -2.853 1.00 0.00 C ATOM 540 O THR W 556 5.399 2.695 -1.948 1.00 0.00 O ATOM 541 CB THR W 556 6.351 1.199 -4.748 1.00 0.00 C ATOM 542 OG1 THR W 556 6.204 2.352 -5.586 1.00 0.00 O ATOM 543 CG2 THR W 556 4.995 0.540 -4.545 1.00 0.00 C ATOM 0 H THR W 556 6.291 0.602 -1.685 1.00 0.00 H new ATOM 0 HA THR W 556 8.020 1.867 -3.550 1.00 0.00 H new ATOM 0 HB THR W 556 7.018 0.483 -5.228 1.00 0.00 H new ATOM 0 HG1 THR W 556 5.809 2.086 -6.443 1.00 0.00 H new ATOM 0 HG21 THR W 556 4.576 0.264 -5.513 1.00 0.00 H new ATOM 0 HG22 THR W 556 5.113 -0.354 -3.932 1.00 0.00 H new ATOM 0 HG23 THR W 556 4.323 1.237 -4.044 1.00 0.00 H new ATOM 551 N TRP W 557 6.519 3.983 -3.414 1.00 0.00 N ATOM 552 CA TRP W 557 5.881 5.229 -2.992 1.00 0.00 C ATOM 553 C TRP W 557 4.595 5.490 -3.772 1.00 0.00 C ATOM 554 O TRP W 557 4.084 6.611 -3.775 1.00 0.00 O ATOM 555 CB TRP W 557 6.831 6.405 -3.203 1.00 0.00 C ATOM 556 CG TRP W 557 8.001 6.414 -2.272 1.00 0.00 C ATOM 557 CD1 TRP W 557 9.314 6.553 -2.612 1.00 0.00 C ATOM 558 CD2 TRP W 557 7.964 6.284 -0.852 1.00 0.00 C ATOM 559 NE1 TRP W 557 10.098 6.517 -1.485 1.00 0.00 N ATOM 560 CE2 TRP W 557 9.290 6.353 -0.390 1.00 0.00 C ATOM 561 CE3 TRP W 557 6.935 6.117 0.073 1.00 0.00 C ATOM 562 CZ2 TRP W 557 9.614 6.262 0.960 1.00 0.00 C ATOM 563 CZ3 TRP W 557 7.255 6.026 1.414 1.00 0.00 C ATOM 564 CH2 TRP W 557 8.585 6.098 1.846 1.00 0.00 C ATOM 0 H TRP W 557 7.199 4.095 -4.166 1.00 0.00 H new ATOM 0 HA TRP W 557 5.637 5.128 -1.934 1.00 0.00 H new ATOM 0 HB2 TRP W 557 7.196 6.384 -4.230 1.00 0.00 H new ATOM 0 HB3 TRP W 557 6.275 7.335 -3.081 1.00 0.00 H new ATOM 0 HD1 TRP W 557 9.683 6.674 -3.620 1.00 0.00 H new ATOM 0 HE1 TRP W 557 11.115 6.599 -1.466 1.00 0.00 H new ATOM 0 HE3 TRP W 557 5.907 6.060 -0.252 1.00 0.00 H new ATOM 0 HZ2 TRP W 557 10.639 6.319 1.296 1.00 0.00 H new ATOM 0 HZ3 TRP W 557 6.467 5.897 2.141 1.00 0.00 H new ATOM 0 HH2 TRP W 557 8.803 6.022 2.901 1.00 0.00 H new ATOM 575 N ILE W 558 4.083 4.470 -4.448 1.00 0.00 N ATOM 576 CA ILE W 558 2.871 4.626 -5.240 1.00 0.00 C ATOM 577 C ILE W 558 1.858 3.527 -4.944 1.00 0.00 C ATOM 578 O ILE W 558 2.215 2.358 -4.799 1.00 0.00 O ATOM 579 CB ILE W 558 3.200 4.626 -6.742 1.00 0.00 C ATOM 580 CG1 ILE W 558 4.387 5.558 -7.014 1.00 0.00 C ATOM 581 CG2 ILE W 558 1.979 5.035 -7.557 1.00 0.00 C ATOM 582 CD1 ILE W 558 4.022 7.029 -7.028 1.00 0.00 C ATOM 0 H ILE W 558 4.485 3.533 -4.464 1.00 0.00 H new ATOM 0 HA ILE W 558 2.430 5.584 -4.964 1.00 0.00 H new ATOM 0 HB ILE W 558 3.478 3.617 -7.047 1.00 0.00 H new ATOM 0 HG12 ILE W 558 5.150 5.390 -6.254 1.00 0.00 H new ATOM 0 HG13 ILE W 558 4.831 5.295 -7.974 1.00 0.00 H new ATOM 0 HG21 ILE W 558 2.231 5.029 -8.617 1.00 0.00 H new ATOM 0 HG22 ILE W 558 1.167 4.332 -7.373 1.00 0.00 H new ATOM 0 HG23 ILE W 558 1.665 6.037 -7.264 1.00 0.00 H new ATOM 0 HD11 ILE W 558 4.914 7.623 -7.226 1.00 0.00 H new ATOM 0 HD12 ILE W 558 3.283 7.213 -7.807 1.00 0.00 H new ATOM 0 HD13 ILE W 558 3.607 7.310 -6.060 1.00 0.00 H new ATOM 594 N ASP W 559 0.589 3.916 -4.855 1.00 0.00 N ATOM 595 CA ASP W 559 -0.485 2.972 -4.574 1.00 0.00 C ATOM 596 C ASP W 559 -0.827 2.146 -5.813 1.00 0.00 C ATOM 597 O ASP W 559 -0.944 2.685 -6.913 1.00 0.00 O ATOM 598 CB ASP W 559 -1.729 3.716 -4.085 1.00 0.00 C ATOM 599 CG ASP W 559 -2.130 4.845 -5.013 1.00 0.00 C ATOM 600 OD1 ASP W 559 -2.371 4.574 -6.209 1.00 0.00 O ATOM 601 OD2 ASP W 559 -2.203 6.001 -4.544 1.00 0.00 O ATOM 0 H ASP W 559 0.280 4.881 -4.974 1.00 0.00 H new ATOM 0 HA ASP W 559 -0.142 2.294 -3.792 1.00 0.00 H new ATOM 0 HB2 ASP W 559 -2.557 3.013 -3.994 1.00 0.00 H new ATOM 0 HB3 ASP W 559 -1.541 4.117 -3.089 1.00 0.00 H new ATOM 606 N PRO W 560 -0.996 0.822 -5.651 1.00 0.00 N ATOM 607 CA PRO W 560 -1.329 -0.072 -6.761 1.00 0.00 C ATOM 608 C PRO W 560 -2.801 0.016 -7.145 1.00 0.00 C ATOM 609 O PRO W 560 -3.164 -0.173 -8.306 1.00 0.00 O ATOM 610 CB PRO W 560 -1.002 -1.456 -6.202 1.00 0.00 C ATOM 611 CG PRO W 560 -1.208 -1.330 -4.732 1.00 0.00 C ATOM 612 CD PRO W 560 -0.879 0.094 -4.373 1.00 0.00 C ATOM 0 HA PRO W 560 -0.782 0.175 -7.671 1.00 0.00 H new ATOM 0 HB2 PRO W 560 -1.653 -2.219 -6.629 1.00 0.00 H new ATOM 0 HB3 PRO W 560 0.023 -1.745 -6.435 1.00 0.00 H new ATOM 0 HG2 PRO W 560 -2.237 -1.570 -4.463 1.00 0.00 H new ATOM 0 HG3 PRO W 560 -0.566 -2.025 -4.190 1.00 0.00 H new ATOM 0 HD2 PRO W 560 -1.569 0.487 -3.626 1.00 0.00 H new ATOM 0 HD3 PRO W 560 0.125 0.179 -3.956 1.00 0.00 H new ATOM 620 N ARG W 561 -3.643 0.305 -6.160 1.00 0.00 N ATOM 621 CA ARG W 561 -5.079 0.420 -6.388 1.00 0.00 C ATOM 622 C ARG W 561 -5.377 1.414 -7.507 1.00 0.00 C ATOM 623 O ARG W 561 -6.389 1.296 -8.198 1.00 0.00 O ATOM 624 CB ARG W 561 -5.792 0.847 -5.101 1.00 0.00 C ATOM 625 CG ARG W 561 -5.001 1.836 -4.257 1.00 0.00 C ATOM 626 CD ARG W 561 -5.911 2.629 -3.333 1.00 0.00 C ATOM 627 NE ARG W 561 -5.930 2.089 -1.978 1.00 0.00 N ATOM 628 CZ ARG W 561 -6.287 2.795 -0.908 1.00 0.00 C ATOM 629 NH1 ARG W 561 -6.659 4.062 -1.038 1.00 0.00 N ATOM 630 NH2 ARG W 561 -6.277 2.234 0.292 1.00 0.00 N ATOM 0 H ARG W 561 -3.356 0.464 -5.194 1.00 0.00 H new ATOM 0 HA ARG W 561 -5.451 -0.559 -6.691 1.00 0.00 H new ATOM 0 HB2 ARG W 561 -6.753 1.292 -5.360 1.00 0.00 H new ATOM 0 HB3 ARG W 561 -6.003 -0.039 -4.503 1.00 0.00 H new ATOM 0 HG2 ARG W 561 -4.258 1.300 -3.666 1.00 0.00 H new ATOM 0 HG3 ARG W 561 -4.457 2.520 -4.909 1.00 0.00 H new ATOM 0 HD2 ARG W 561 -5.580 3.667 -3.303 1.00 0.00 H new ATOM 0 HD3 ARG W 561 -6.924 2.629 -3.736 1.00 0.00 H new ATOM 0 HE ARG W 561 -5.654 1.116 -1.843 1.00 0.00 H new ATOM 0 HH11 ARG W 561 -6.672 4.498 -1.960 1.00 0.00 H new ATOM 0 HH12 ARG W 561 -6.932 4.600 -0.216 1.00 0.00 H new ATOM 0 HH21 ARG W 561 -5.995 1.259 0.397 1.00 0.00 H new ATOM 0 HH22 ARG W 561 -6.551 2.777 1.111 1.00 0.00 H new ATOM 644 N ASN W 562 -4.490 2.388 -7.686 1.00 0.00 N ATOM 645 CA ASN W 562 -4.662 3.398 -8.728 1.00 0.00 C ATOM 646 C ASN W 562 -3.348 3.642 -9.463 1.00 0.00 C ATOM 647 O ASN W 562 -3.200 3.279 -10.629 1.00 0.00 O ATOM 648 CB ASN W 562 -5.174 4.720 -8.141 1.00 0.00 C ATOM 649 CG ASN W 562 -5.988 4.536 -6.873 1.00 0.00 C ATOM 650 OD1 ASN W 562 -5.365 4.802 -5.730 1.00 0.00 O flip ATOM 651 ND2 ASN W 562 -7.159 4.161 -6.920 1.00 0.00 N flip ATOM 0 H ASN W 562 -3.646 2.500 -7.125 1.00 0.00 H new ATOM 0 HA ASN W 562 -5.403 3.019 -9.432 1.00 0.00 H new ATOM 0 HB2 ASN W 562 -4.324 5.369 -7.929 1.00 0.00 H new ATOM 0 HB3 ASN W 562 -5.785 5.229 -8.887 1.00 0.00 H new ATOM 0 HD21 ASN W 562 -7.597 3.968 -7.821 1.00 0.00 H new ATOM 0 HD22 ASN W 562 -7.692 4.043 -6.058 1.00 0.00 H new ATOM 658 N GLY W 563 -2.397 4.261 -8.769 1.00 0.00 N ATOM 659 CA GLY W 563 -1.107 4.547 -9.369 1.00 0.00 C ATOM 660 C GLY W 563 -0.644 5.966 -9.102 1.00 0.00 C ATOM 661 O GLY W 563 -0.104 6.627 -9.989 1.00 0.00 O ATOM 0 H GLY W 563 -2.497 4.569 -7.802 1.00 0.00 H new ATOM 0 HA2 GLY W 563 -0.366 3.848 -8.981 1.00 0.00 H new ATOM 0 HA3 GLY W 563 -1.166 4.384 -10.445 1.00 0.00 H new ATOM 727 N GLY P 228 13.282 7.142 1.579 1.00 0.00 N ATOM 728 CA GLY P 228 13.641 5.847 2.129 1.00 0.00 C ATOM 729 C GLY P 228 13.021 4.696 1.362 1.00 0.00 C ATOM 730 O GLY P 228 13.659 4.108 0.488 1.00 0.00 O ATOM 0 HA2 GLY P 228 14.726 5.741 2.122 1.00 0.00 H new ATOM 0 HA3 GLY P 228 13.323 5.798 3.170 1.00 0.00 H new ATOM 734 N LEU P 229 11.776 4.369 1.693 1.00 0.00 N ATOM 735 CA LEU P 229 11.067 3.277 1.033 1.00 0.00 C ATOM 736 C LEU P 229 11.678 1.930 1.403 1.00 0.00 C ATOM 737 O LEU P 229 12.628 1.475 0.765 1.00 0.00 O ATOM 738 CB LEU P 229 11.093 3.457 -0.487 1.00 0.00 C ATOM 739 CG LEU P 229 10.191 2.501 -1.269 1.00 0.00 C ATOM 740 CD1 LEU P 229 8.733 2.912 -1.132 1.00 0.00 C ATOM 741 CD2 LEU P 229 10.601 2.463 -2.733 1.00 0.00 C ATOM 0 H LEU P 229 11.236 4.845 2.416 1.00 0.00 H new ATOM 0 HA LEU P 229 10.032 3.297 1.374 1.00 0.00 H new ATOM 0 HB2 LEU P 229 10.801 4.481 -0.721 1.00 0.00 H new ATOM 0 HB3 LEU P 229 12.118 3.331 -0.835 1.00 0.00 H new ATOM 0 HG LEU P 229 10.305 1.500 -0.853 1.00 0.00 H new ATOM 0 HD11 LEU P 229 8.106 2.221 -1.695 1.00 0.00 H new ATOM 0 HD12 LEU P 229 8.446 2.889 -0.081 1.00 0.00 H new ATOM 0 HD13 LEU P 229 8.601 3.921 -1.522 1.00 0.00 H new ATOM 0 HD21 LEU P 229 9.949 1.778 -3.276 1.00 0.00 H new ATOM 0 HD22 LEU P 229 10.515 3.462 -3.161 1.00 0.00 H new ATOM 0 HD23 LEU P 229 11.633 2.122 -2.813 1.00 0.00 H new ATOM 753 N PRO P 230 11.135 1.271 2.441 1.00 0.00 N ATOM 754 CA PRO P 230 11.628 -0.035 2.891 1.00 0.00 C ATOM 755 C PRO P 230 11.590 -1.072 1.774 1.00 0.00 C ATOM 756 O PRO P 230 11.647 -0.729 0.594 1.00 0.00 O ATOM 757 CB PRO P 230 10.660 -0.420 4.016 1.00 0.00 C ATOM 758 CG PRO P 230 10.060 0.866 4.469 1.00 0.00 C ATOM 759 CD PRO P 230 9.999 1.742 3.250 1.00 0.00 C ATOM 0 HA PRO P 230 12.669 0.008 3.212 1.00 0.00 H new ATOM 0 HB2 PRO P 230 9.894 -1.108 3.659 1.00 0.00 H new ATOM 0 HB3 PRO P 230 11.182 -0.920 4.832 1.00 0.00 H new ATOM 0 HG2 PRO P 230 9.066 0.708 4.887 1.00 0.00 H new ATOM 0 HG3 PRO P 230 10.665 1.326 5.251 1.00 0.00 H new ATOM 0 HD2 PRO P 230 9.053 1.630 2.720 1.00 0.00 H new ATOM 0 HD3 PRO P 230 10.097 2.797 3.507 1.00 0.00 H new ATOM 767 N SER P 231 11.488 -2.342 2.149 1.00 0.00 N ATOM 768 CA SER P 231 11.439 -3.420 1.169 1.00 0.00 C ATOM 769 C SER P 231 10.787 -4.666 1.756 1.00 0.00 C ATOM 770 O SER P 231 11.325 -5.768 1.652 1.00 0.00 O ATOM 771 CB SER P 231 12.847 -3.752 0.671 1.00 0.00 C ATOM 772 OG SER P 231 12.805 -4.388 -0.594 1.00 0.00 O ATOM 0 H SER P 231 11.438 -2.649 3.120 1.00 0.00 H new ATOM 0 HA SER P 231 10.834 -3.081 0.328 1.00 0.00 H new ATOM 0 HB2 SER P 231 13.436 -2.838 0.602 1.00 0.00 H new ATOM 0 HB3 SER P 231 13.347 -4.400 1.391 1.00 0.00 H new ATOM 0 HG SER P 231 13.718 -4.588 -0.890 1.00 0.00 H new