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 -130:sc=-0.000869 (180deg=-1.5) USER MOD Single : W 538 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : W 542 ASN : amide:sc= 0.112 K(o=0.11,f=-1.4!) USER MOD Single : W 545 THR OG1 : rot 180:sc= 0.0738 USER MOD Single : W 550 HIS :FLIP no HD1:sc= -0.415 F(o=-1.1,f=-0.41) USER MOD Single : W 552 SER OG : rot 180:sc= 0 USER MOD Single : W 555 THR OG1 : rot -170:sc= -1 USER MOD Single : W 556 THR OG1 : rot 180:sc= -0.361 USER MOD Single : W 562 ASN :FLIP amide:sc= -0.477 F(o=-1.2,f=-0.48) USER MOD ----------------------------------------------------------------- ATOM 127 N LEU W 531 -6.581 -2.436 -0.868 1.00 0.00 N ATOM 128 CA LEU W 531 -5.258 -2.861 -1.306 1.00 0.00 C ATOM 129 C LEU W 531 -5.381 -4.109 -2.176 1.00 0.00 C ATOM 130 O LEU W 531 -6.141 -5.022 -1.851 1.00 0.00 O ATOM 131 CB LEU W 531 -4.362 -3.142 -0.095 1.00 0.00 C ATOM 132 CG LEU W 531 -4.672 -2.303 1.146 1.00 0.00 C ATOM 133 CD1 LEU W 531 -3.682 -2.604 2.258 1.00 0.00 C ATOM 134 CD2 LEU W 531 -4.657 -0.821 0.803 1.00 0.00 C ATOM 0 HA LEU W 531 -4.803 -2.063 -1.892 1.00 0.00 H new ATOM 0 HB2 LEU W 531 -4.450 -4.197 0.166 1.00 0.00 H new ATOM 0 HB3 LEU W 531 -3.325 -2.970 -0.382 1.00 0.00 H new ATOM 0 HG LEU W 531 -5.670 -2.566 1.498 1.00 0.00 H new ATOM 0 HD11 LEU W 531 -3.920 -1.997 3.131 1.00 0.00 H new ATOM 0 HD12 LEU W 531 -3.742 -3.660 2.523 1.00 0.00 H new ATOM 0 HD13 LEU W 531 -2.672 -2.372 1.919 1.00 0.00 H new ATOM 0 HD21 LEU W 531 -4.879 -0.238 1.697 1.00 0.00 H new ATOM 0 HD22 LEU W 531 -3.672 -0.545 0.426 1.00 0.00 H new ATOM 0 HD23 LEU W 531 -5.408 -0.616 0.040 1.00 0.00 H new ATOM 146 N PRO W 532 -4.656 -4.163 -3.304 1.00 0.00 N ATOM 147 CA PRO W 532 -4.718 -5.304 -4.219 1.00 0.00 C ATOM 148 C PRO W 532 -4.522 -6.651 -3.519 1.00 0.00 C ATOM 149 O PRO W 532 -4.465 -6.724 -2.292 1.00 0.00 O ATOM 150 CB PRO W 532 -3.592 -5.034 -5.212 1.00 0.00 C ATOM 151 CG PRO W 532 -3.418 -3.556 -5.192 1.00 0.00 C ATOM 152 CD PRO W 532 -3.738 -3.116 -3.788 1.00 0.00 C ATOM 0 HA PRO W 532 -5.700 -5.387 -4.685 1.00 0.00 H new ATOM 0 HB2 PRO W 532 -2.675 -5.545 -4.919 1.00 0.00 H new ATOM 0 HB3 PRO W 532 -3.850 -5.389 -6.210 1.00 0.00 H new ATOM 0 HG2 PRO W 532 -2.399 -3.280 -5.464 1.00 0.00 H new ATOM 0 HG3 PRO W 532 -4.081 -3.076 -5.911 1.00 0.00 H new ATOM 0 HD2 PRO W 532 -2.841 -3.052 -3.172 1.00 0.00 H new ATOM 0 HD3 PRO W 532 -4.206 -2.132 -3.772 1.00 0.00 H new ATOM 160 N PRO W 533 -4.458 -7.740 -4.306 1.00 0.00 N ATOM 161 CA PRO W 533 -4.317 -9.109 -3.785 1.00 0.00 C ATOM 162 C PRO W 533 -2.967 -9.428 -3.162 1.00 0.00 C ATOM 163 O PRO W 533 -2.799 -10.483 -2.549 1.00 0.00 O ATOM 164 CB PRO W 533 -4.508 -9.990 -5.022 1.00 0.00 C ATOM 165 CG PRO W 533 -5.106 -9.102 -6.058 1.00 0.00 C ATOM 166 CD PRO W 533 -4.569 -7.735 -5.771 1.00 0.00 C ATOM 0 HA PRO W 533 -5.033 -9.264 -2.978 1.00 0.00 H new ATOM 0 HB2 PRO W 533 -3.557 -10.402 -5.360 1.00 0.00 H new ATOM 0 HB3 PRO W 533 -5.162 -10.834 -4.805 1.00 0.00 H new ATOM 0 HG2 PRO W 533 -4.832 -9.429 -7.061 1.00 0.00 H new ATOM 0 HG3 PRO W 533 -6.195 -9.115 -6.005 1.00 0.00 H new ATOM 0 HD2 PRO W 533 -3.605 -7.569 -6.251 1.00 0.00 H new ATOM 0 HD3 PRO W 533 -5.240 -6.952 -6.125 1.00 0.00 H new ATOM 174 N ARG W 534 -2.008 -8.548 -3.329 1.00 0.00 N ATOM 175 CA ARG W 534 -0.678 -8.794 -2.782 1.00 0.00 C ATOM 176 C ARG W 534 -0.036 -7.517 -2.276 1.00 0.00 C ATOM 177 O ARG W 534 1.146 -7.273 -2.514 1.00 0.00 O ATOM 178 CB ARG W 534 0.216 -9.439 -3.842 1.00 0.00 C ATOM 179 CG ARG W 534 -0.217 -10.845 -4.228 1.00 0.00 C ATOM 180 CD ARG W 534 0.353 -11.884 -3.277 1.00 0.00 C ATOM 181 NE ARG W 534 -0.214 -13.210 -3.510 1.00 0.00 N ATOM 182 CZ ARG W 534 0.203 -14.031 -4.468 1.00 0.00 C ATOM 183 NH1 ARG W 534 1.183 -13.660 -5.282 1.00 0.00 N ATOM 184 NH2 ARG W 534 -0.360 -15.223 -4.615 1.00 0.00 N ATOM 0 H ARG W 534 -2.112 -7.666 -3.830 1.00 0.00 H new ATOM 0 HA ARG W 534 -0.789 -9.473 -1.936 1.00 0.00 H new ATOM 0 HB2 ARG W 534 0.220 -8.811 -4.733 1.00 0.00 H new ATOM 0 HB3 ARG W 534 1.240 -9.472 -3.471 1.00 0.00 H new ATOM 0 HG2 ARG W 534 -1.305 -10.905 -4.225 1.00 0.00 H new ATOM 0 HG3 ARG W 534 0.111 -11.062 -5.245 1.00 0.00 H new ATOM 0 HD2 ARG W 534 1.436 -11.927 -3.394 1.00 0.00 H new ATOM 0 HD3 ARG W 534 0.156 -11.581 -2.249 1.00 0.00 H new ATOM 0 HE ARG W 534 -0.972 -13.523 -2.904 1.00 0.00 H new ATOM 0 HH11 ARG W 534 1.617 -12.744 -5.173 1.00 0.00 H new ATOM 0 HH12 ARG W 534 1.502 -14.291 -6.017 1.00 0.00 H new ATOM 0 HH21 ARG W 534 -1.115 -15.511 -3.992 1.00 0.00 H new ATOM 0 HH22 ARG W 534 -0.038 -15.852 -5.351 1.00 0.00 H new ATOM 198 N TRP W 535 -0.811 -6.699 -1.583 1.00 0.00 N ATOM 199 CA TRP W 535 -0.280 -5.447 -1.058 1.00 0.00 C ATOM 200 C TRP W 535 -0.821 -5.121 0.325 1.00 0.00 C ATOM 201 O TRP W 535 -1.771 -5.739 0.804 1.00 0.00 O ATOM 202 CB TRP W 535 -0.580 -4.302 -2.019 1.00 0.00 C ATOM 203 CG TRP W 535 0.040 -4.495 -3.366 1.00 0.00 C ATOM 204 CD1 TRP W 535 -0.297 -5.436 -4.292 1.00 0.00 C ATOM 205 CD2 TRP W 535 1.110 -3.737 -3.931 1.00 0.00 C ATOM 206 NE1 TRP W 535 0.492 -5.307 -5.407 1.00 0.00 N ATOM 207 CE2 TRP W 535 1.366 -4.267 -5.210 1.00 0.00 C ATOM 208 CE3 TRP W 535 1.874 -2.658 -3.481 1.00 0.00 C ATOM 209 CZ2 TRP W 535 2.357 -3.749 -6.042 1.00 0.00 C ATOM 210 CZ3 TRP W 535 2.856 -2.147 -4.307 1.00 0.00 C ATOM 211 CH2 TRP W 535 3.089 -2.691 -5.575 1.00 0.00 C ATOM 0 H TRP W 535 -1.794 -6.872 -1.372 1.00 0.00 H new ATOM 0 HA TRP W 535 0.799 -5.572 -0.963 1.00 0.00 H new ATOM 0 HB2 TRP W 535 -1.660 -4.203 -2.132 1.00 0.00 H new ATOM 0 HB3 TRP W 535 -0.218 -3.369 -1.588 1.00 0.00 H new ATOM 0 HD1 TRP W 535 -1.073 -6.176 -4.166 1.00 0.00 H new ATOM 0 HE1 TRP W 535 0.438 -5.888 -6.244 1.00 0.00 H new ATOM 0 HE3 TRP W 535 1.700 -2.231 -2.504 1.00 0.00 H new ATOM 0 HZ2 TRP W 535 2.541 -4.168 -7.020 1.00 0.00 H new ATOM 0 HZ3 TRP W 535 3.454 -1.314 -3.969 1.00 0.00 H new ATOM 0 HH2 TRP W 535 3.863 -2.267 -6.198 1.00 0.00 H new ATOM 222 N SER W 536 -0.194 -4.134 0.959 1.00 0.00 N ATOM 223 CA SER W 536 -0.583 -3.699 2.291 1.00 0.00 C ATOM 224 C SER W 536 -0.341 -2.202 2.454 1.00 0.00 C ATOM 225 O SER W 536 -0.270 -1.466 1.470 1.00 0.00 O ATOM 226 CB SER W 536 0.206 -4.474 3.345 1.00 0.00 C ATOM 227 OG SER W 536 -0.656 -5.047 4.312 1.00 0.00 O ATOM 0 H SER W 536 0.593 -3.618 0.565 1.00 0.00 H new ATOM 0 HA SER W 536 -1.646 -3.897 2.425 1.00 0.00 H new ATOM 0 HB2 SER W 536 0.788 -5.259 2.863 1.00 0.00 H new ATOM 0 HB3 SER W 536 0.915 -3.807 3.836 1.00 0.00 H new ATOM 0 HG SER W 536 -0.125 -5.538 4.973 1.00 0.00 H new ATOM 233 N MET W 537 -0.218 -1.756 3.699 1.00 0.00 N ATOM 234 CA MET W 537 0.014 -0.347 3.983 1.00 0.00 C ATOM 235 C MET W 537 0.932 -0.183 5.189 1.00 0.00 C ATOM 236 O MET W 537 0.876 -0.967 6.136 1.00 0.00 O ATOM 237 CB MET W 537 -1.317 0.356 4.237 1.00 0.00 C ATOM 238 CG MET W 537 -2.165 0.521 2.987 1.00 0.00 C ATOM 239 SD MET W 537 -3.289 1.927 3.090 1.00 0.00 S ATOM 240 CE MET W 537 -2.217 3.256 2.554 1.00 0.00 C ATOM 0 H MET W 537 -0.275 -2.350 4.526 1.00 0.00 H new ATOM 0 HA MET W 537 0.500 0.106 3.119 1.00 0.00 H new ATOM 0 HB2 MET W 537 -1.882 -0.210 4.977 1.00 0.00 H new ATOM 0 HB3 MET W 537 -1.123 1.339 4.667 1.00 0.00 H new ATOM 0 HG2 MET W 537 -1.512 0.646 2.123 1.00 0.00 H new ATOM 0 HG3 MET W 537 -2.742 -0.389 2.821 1.00 0.00 H new ATOM 0 HE1 MET W 537 -2.273 4.079 3.267 1.00 0.00 H new ATOM 0 HE2 MET W 537 -1.190 2.895 2.497 1.00 0.00 H new ATOM 0 HE3 MET W 537 -2.534 3.605 1.571 1.00 0.00 H new ATOM 250 N GLN W 538 1.778 0.841 5.148 1.00 0.00 N ATOM 251 CA GLN W 538 2.708 1.102 6.239 1.00 0.00 C ATOM 252 C GLN W 538 3.354 2.475 6.089 1.00 0.00 C ATOM 253 O GLN W 538 3.874 2.815 5.027 1.00 0.00 O ATOM 254 CB GLN W 538 3.785 0.016 6.282 1.00 0.00 C ATOM 255 CG GLN W 538 4.840 0.243 7.353 1.00 0.00 C ATOM 256 CD GLN W 538 4.438 -0.330 8.698 1.00 0.00 C ATOM 257 OE1 GLN W 538 3.974 0.393 9.581 1.00 0.00 O ATOM 258 NE2 GLN W 538 4.612 -1.637 8.860 1.00 0.00 N ATOM 0 H GLN W 538 1.838 1.502 4.373 1.00 0.00 H new ATOM 0 HA GLN W 538 2.149 1.089 7.175 1.00 0.00 H new ATOM 0 HB2 GLN W 538 3.308 -0.949 6.453 1.00 0.00 H new ATOM 0 HB3 GLN W 538 4.273 -0.038 5.309 1.00 0.00 H new ATOM 0 HG2 GLN W 538 5.779 -0.210 7.035 1.00 0.00 H new ATOM 0 HG3 GLN W 538 5.022 1.313 7.458 1.00 0.00 H new ATOM 0 HE21 GLN W 538 5.000 -2.198 8.101 1.00 0.00 H new ATOM 0 HE22 GLN W 538 4.358 -2.080 9.743 1.00 0.00 H new ATOM 267 N VAL W 539 3.319 3.258 7.163 1.00 0.00 N ATOM 268 CA VAL W 539 3.906 4.594 7.156 1.00 0.00 C ATOM 269 C VAL W 539 5.416 4.522 7.335 1.00 0.00 C ATOM 270 O VAL W 539 5.917 3.764 8.164 1.00 0.00 O ATOM 271 CB VAL W 539 3.307 5.474 8.268 1.00 0.00 C ATOM 272 CG1 VAL W 539 3.638 6.939 8.027 1.00 0.00 C ATOM 273 CG2 VAL W 539 1.803 5.268 8.361 1.00 0.00 C ATOM 0 H VAL W 539 2.890 2.991 8.049 1.00 0.00 H new ATOM 0 HA VAL W 539 3.676 5.042 6.189 1.00 0.00 H new ATOM 0 HB VAL W 539 3.750 5.177 9.219 1.00 0.00 H new ATOM 0 HG11 VAL W 539 3.206 7.545 8.823 1.00 0.00 H new ATOM 0 HG12 VAL W 539 4.720 7.071 8.017 1.00 0.00 H new ATOM 0 HG13 VAL W 539 3.225 7.252 7.068 1.00 0.00 H new ATOM 0 HG21 VAL W 539 1.398 5.898 9.152 1.00 0.00 H new ATOM 0 HG22 VAL W 539 1.340 5.535 7.411 1.00 0.00 H new ATOM 0 HG23 VAL W 539 1.592 4.223 8.586 1.00 0.00 H new ATOM 283 N ALA W 540 6.136 5.311 6.547 1.00 0.00 N ATOM 284 CA ALA W 540 7.589 5.330 6.616 1.00 0.00 C ATOM 285 C ALA W 540 8.097 6.615 7.262 1.00 0.00 C ATOM 286 O ALA W 540 7.411 7.638 7.254 1.00 0.00 O ATOM 287 CB ALA W 540 8.180 5.169 5.223 1.00 0.00 C ATOM 0 H ALA W 540 5.737 5.945 5.854 1.00 0.00 H new ATOM 0 HA ALA W 540 7.909 4.495 7.239 1.00 0.00 H new ATOM 0 HB1 ALA W 540 9.268 5.185 5.285 1.00 0.00 H new ATOM 0 HB2 ALA W 540 7.854 4.220 4.797 1.00 0.00 H new ATOM 0 HB3 ALA W 540 7.841 5.987 4.587 1.00 0.00 H new ATOM 293 N PRO W 541 9.319 6.582 7.821 1.00 0.00 N ATOM 294 CA PRO W 541 9.926 7.751 8.461 1.00 0.00 C ATOM 295 C PRO W 541 10.143 8.881 7.463 1.00 0.00 C ATOM 296 O PRO W 541 10.206 10.053 7.835 1.00 0.00 O ATOM 297 CB PRO W 541 11.273 7.234 8.983 1.00 0.00 C ATOM 298 CG PRO W 541 11.155 5.748 8.975 1.00 0.00 C ATOM 299 CD PRO W 541 10.209 5.414 7.858 1.00 0.00 C ATOM 0 HA PRO W 541 9.293 8.162 9.247 1.00 0.00 H new ATOM 0 HB2 PRO W 541 12.094 7.567 8.348 1.00 0.00 H new ATOM 0 HB3 PRO W 541 11.475 7.607 9.987 1.00 0.00 H new ATOM 0 HG2 PRO W 541 12.127 5.280 8.816 1.00 0.00 H new ATOM 0 HG3 PRO W 541 10.777 5.381 9.929 1.00 0.00 H new ATOM 0 HD2 PRO W 541 10.733 5.276 6.912 1.00 0.00 H new ATOM 0 HD3 PRO W 541 9.660 4.494 8.056 1.00 0.00 H new ATOM 307 N ASN W 542 10.252 8.514 6.188 1.00 0.00 N ATOM 308 CA ASN W 542 10.456 9.482 5.119 1.00 0.00 C ATOM 309 C ASN W 542 9.477 10.644 5.248 1.00 0.00 C ATOM 310 O ASN W 542 9.846 11.804 5.063 1.00 0.00 O ATOM 311 CB ASN W 542 10.282 8.804 3.759 1.00 0.00 C ATOM 312 CG ASN W 542 10.961 9.562 2.636 1.00 0.00 C ATOM 313 OD1 ASN W 542 11.939 10.277 2.855 1.00 0.00 O ATOM 314 ND2 ASN W 542 10.445 9.405 1.423 1.00 0.00 N ATOM 0 H ASN W 542 10.202 7.546 5.871 1.00 0.00 H new ATOM 0 HA ASN W 542 11.470 9.874 5.199 1.00 0.00 H new ATOM 0 HB2 ASN W 542 10.688 7.793 3.807 1.00 0.00 H new ATOM 0 HB3 ASN W 542 9.219 8.710 3.538 1.00 0.00 H new ATOM 0 HD21 ASN W 542 10.860 9.887 0.626 1.00 0.00 H new ATOM 0 HD22 ASN W 542 9.633 8.802 1.288 1.00 0.00 H new ATOM 321 N GLY W 543 8.228 10.322 5.566 1.00 0.00 N ATOM 322 CA GLY W 543 7.215 11.348 5.715 1.00 0.00 C ATOM 323 C GLY W 543 5.916 10.992 5.019 1.00 0.00 C ATOM 324 O GLY W 543 4.894 11.644 5.231 1.00 0.00 O ATOM 0 H GLY W 543 7.900 9.369 5.723 1.00 0.00 H new ATOM 0 HA2 GLY W 543 7.022 11.511 6.775 1.00 0.00 H new ATOM 0 HA3 GLY W 543 7.593 12.288 5.312 1.00 0.00 H new ATOM 328 N ARG W 544 5.949 9.955 4.184 1.00 0.00 N ATOM 329 CA ARG W 544 4.760 9.526 3.461 1.00 0.00 C ATOM 330 C ARG W 544 4.553 8.024 3.589 1.00 0.00 C ATOM 331 O ARG W 544 5.501 7.272 3.817 1.00 0.00 O ATOM 332 CB ARG W 544 4.865 9.916 1.984 1.00 0.00 C ATOM 333 CG ARG W 544 5.853 9.070 1.199 1.00 0.00 C ATOM 334 CD ARG W 544 7.037 9.891 0.720 1.00 0.00 C ATOM 335 NE ARG W 544 6.619 11.076 -0.023 1.00 0.00 N ATOM 336 CZ ARG W 544 7.470 11.941 -0.566 1.00 0.00 C ATOM 337 NH1 ARG W 544 8.776 11.753 -0.447 1.00 0.00 N ATOM 338 NH2 ARG W 544 7.013 12.995 -1.227 1.00 0.00 N ATOM 0 H ARG W 544 6.784 9.400 3.994 1.00 0.00 H new ATOM 0 HA ARG W 544 3.899 10.029 3.902 1.00 0.00 H new ATOM 0 HB2 ARG W 544 3.881 9.831 1.524 1.00 0.00 H new ATOM 0 HB3 ARG W 544 5.160 10.963 1.914 1.00 0.00 H new ATOM 0 HG2 ARG W 544 6.207 8.250 1.824 1.00 0.00 H new ATOM 0 HG3 ARG W 544 5.349 8.623 0.342 1.00 0.00 H new ATOM 0 HD2 ARG W 544 7.638 10.194 1.577 1.00 0.00 H new ATOM 0 HD3 ARG W 544 7.674 9.273 0.087 1.00 0.00 H new ATOM 0 HE ARG W 544 5.620 11.250 -0.131 1.00 0.00 H new ATOM 0 HH11 ARG W 544 9.130 10.943 0.062 1.00 0.00 H new ATOM 0 HH12 ARG W 544 9.427 12.418 -0.864 1.00 0.00 H new ATOM 0 HH21 ARG W 544 6.008 13.143 -1.319 1.00 0.00 H new ATOM 0 HH22 ARG W 544 7.666 13.658 -1.643 1.00 0.00 H new ATOM 352 N THR W 545 3.310 7.593 3.425 1.00 0.00 N ATOM 353 CA THR W 545 2.983 6.180 3.507 1.00 0.00 C ATOM 354 C THR W 545 3.321 5.491 2.198 1.00 0.00 C ATOM 355 O THR W 545 3.192 6.081 1.126 1.00 0.00 O ATOM 356 CB THR W 545 1.494 5.949 3.814 1.00 0.00 C ATOM 357 OG1 THR W 545 0.722 7.076 3.382 1.00 0.00 O ATOM 358 CG2 THR W 545 1.277 5.716 5.302 1.00 0.00 C ATOM 0 H THR W 545 2.514 8.202 3.235 1.00 0.00 H new ATOM 0 HA THR W 545 3.573 5.762 4.323 1.00 0.00 H new ATOM 0 HB THR W 545 1.169 5.060 3.273 1.00 0.00 H new ATOM 0 HG1 THR W 545 -0.225 6.919 3.580 1.00 0.00 H new ATOM 0 HG21 THR W 545 0.216 5.555 5.494 1.00 0.00 H new ATOM 0 HG22 THR W 545 1.840 4.838 5.619 1.00 0.00 H new ATOM 0 HG23 THR W 545 1.619 6.587 5.860 1.00 0.00 H new ATOM 366 N PHE W 546 3.759 4.248 2.284 1.00 0.00 N ATOM 367 CA PHE W 546 4.117 3.501 1.095 1.00 0.00 C ATOM 368 C PHE W 546 3.223 2.282 0.921 1.00 0.00 C ATOM 369 O PHE W 546 2.323 2.035 1.725 1.00 0.00 O ATOM 370 CB PHE W 546 5.580 3.077 1.163 1.00 0.00 C ATOM 371 CG PHE W 546 5.966 2.451 2.473 1.00 0.00 C ATOM 372 CD1 PHE W 546 6.175 3.236 3.597 1.00 0.00 C ATOM 373 CD2 PHE W 546 6.125 1.079 2.578 1.00 0.00 C ATOM 374 CE1 PHE W 546 6.533 2.659 4.802 1.00 0.00 C ATOM 375 CE2 PHE W 546 6.484 0.499 3.780 1.00 0.00 C ATOM 376 CZ PHE W 546 6.689 1.290 4.892 1.00 0.00 C ATOM 0 H PHE W 546 3.874 3.738 3.160 1.00 0.00 H new ATOM 0 HA PHE W 546 3.973 4.150 0.231 1.00 0.00 H new ATOM 0 HB2 PHE W 546 5.782 2.370 0.359 1.00 0.00 H new ATOM 0 HB3 PHE W 546 6.210 3.949 0.987 1.00 0.00 H new ATOM 0 HD1 PHE W 546 6.057 4.308 3.531 1.00 0.00 H new ATOM 0 HD2 PHE W 546 5.967 0.455 1.711 1.00 0.00 H new ATOM 0 HE1 PHE W 546 6.690 3.279 5.672 1.00 0.00 H new ATOM 0 HE2 PHE W 546 6.604 -0.572 3.849 1.00 0.00 H new ATOM 0 HZ PHE W 546 6.971 0.839 5.832 1.00 0.00 H new ATOM 386 N PHE W 547 3.477 1.525 -0.137 1.00 0.00 N ATOM 387 CA PHE W 547 2.695 0.331 -0.426 1.00 0.00 C ATOM 388 C PHE W 547 3.582 -0.889 -0.538 1.00 0.00 C ATOM 389 O PHE W 547 4.546 -0.911 -1.303 1.00 0.00 O ATOM 390 CB PHE W 547 1.891 0.514 -1.712 1.00 0.00 C ATOM 391 CG PHE W 547 0.416 0.666 -1.476 1.00 0.00 C ATOM 392 CD1 PHE W 547 -0.098 1.846 -0.966 1.00 0.00 C ATOM 393 CD2 PHE W 547 -0.457 -0.372 -1.763 1.00 0.00 C ATOM 394 CE1 PHE W 547 -1.454 1.991 -0.747 1.00 0.00 C ATOM 395 CE2 PHE W 547 -1.815 -0.233 -1.547 1.00 0.00 C ATOM 396 CZ PHE W 547 -2.313 0.950 -1.038 1.00 0.00 C ATOM 0 H PHE W 547 4.219 1.717 -0.810 1.00 0.00 H new ATOM 0 HA PHE W 547 2.005 0.177 0.403 1.00 0.00 H new ATOM 0 HB2 PHE W 547 2.260 1.393 -2.240 1.00 0.00 H new ATOM 0 HB3 PHE W 547 2.061 -0.343 -2.363 1.00 0.00 H new ATOM 0 HD1 PHE W 547 0.570 2.663 -0.737 1.00 0.00 H new ATOM 0 HD2 PHE W 547 -0.072 -1.300 -2.160 1.00 0.00 H new ATOM 0 HE1 PHE W 547 -1.842 2.917 -0.349 1.00 0.00 H new ATOM 0 HE2 PHE W 547 -2.485 -1.048 -1.776 1.00 0.00 H new ATOM 0 HZ PHE W 547 -3.374 1.061 -0.868 1.00 0.00 H new ATOM 406 N ILE W 548 3.239 -1.907 0.232 1.00 0.00 N ATOM 407 CA ILE W 548 3.986 -3.144 0.230 1.00 0.00 C ATOM 408 C ILE W 548 3.475 -4.069 -0.864 1.00 0.00 C ATOM 409 O ILE W 548 2.300 -4.036 -1.223 1.00 0.00 O ATOM 410 CB ILE W 548 3.899 -3.847 1.599 1.00 0.00 C ATOM 411 CG1 ILE W 548 4.520 -2.956 2.676 1.00 0.00 C ATOM 412 CG2 ILE W 548 4.595 -5.201 1.560 1.00 0.00 C ATOM 413 CD1 ILE W 548 3.525 -2.470 3.707 1.00 0.00 C ATOM 0 H ILE W 548 2.442 -1.897 0.869 1.00 0.00 H new ATOM 0 HA ILE W 548 5.031 -2.905 0.034 1.00 0.00 H new ATOM 0 HB ILE W 548 2.849 -4.018 1.838 1.00 0.00 H new ATOM 0 HG12 ILE W 548 5.313 -3.509 3.180 1.00 0.00 H new ATOM 0 HG13 ILE W 548 4.986 -2.094 2.199 1.00 0.00 H new ATOM 0 HG21 ILE W 548 4.520 -5.677 2.538 1.00 0.00 H new ATOM 0 HG22 ILE W 548 4.119 -5.833 0.811 1.00 0.00 H new ATOM 0 HG23 ILE W 548 5.645 -5.063 1.304 1.00 0.00 H new ATOM 0 HD11 ILE W 548 4.036 -1.844 4.439 1.00 0.00 H new ATOM 0 HD12 ILE W 548 2.745 -1.890 3.214 1.00 0.00 H new ATOM 0 HD13 ILE W 548 3.077 -3.326 4.212 1.00 0.00 H new ATOM 425 N ASP W 549 4.374 -4.878 -1.394 1.00 0.00 N ATOM 426 CA ASP W 549 4.033 -5.812 -2.459 1.00 0.00 C ATOM 427 C ASP W 549 4.497 -7.225 -2.117 1.00 0.00 C ATOM 428 O ASP W 549 5.692 -7.478 -1.967 1.00 0.00 O ATOM 429 CB ASP W 549 4.663 -5.360 -3.776 1.00 0.00 C ATOM 430 CG ASP W 549 4.345 -6.299 -4.923 1.00 0.00 C ATOM 431 OD1 ASP W 549 3.151 -6.432 -5.266 1.00 0.00 O ATOM 432 OD2 ASP W 549 5.289 -6.900 -5.478 1.00 0.00 O ATOM 0 H ASP W 549 5.352 -4.909 -1.105 1.00 0.00 H new ATOM 0 HA ASP W 549 2.948 -5.824 -2.566 1.00 0.00 H new ATOM 0 HB2 ASP W 549 4.307 -4.359 -4.021 1.00 0.00 H new ATOM 0 HB3 ASP W 549 5.744 -5.293 -3.654 1.00 0.00 H new ATOM 437 N HIS W 550 3.542 -8.142 -1.996 1.00 0.00 N ATOM 438 CA HIS W 550 3.852 -9.529 -1.675 1.00 0.00 C ATOM 439 C HIS W 550 4.271 -10.294 -2.927 1.00 0.00 C ATOM 440 O HIS W 550 5.010 -11.275 -2.847 1.00 0.00 O ATOM 441 CB HIS W 550 2.645 -10.207 -1.024 1.00 0.00 C ATOM 442 CG HIS W 550 2.179 -9.521 0.223 1.00 0.00 C ATOM 443 ND1 HIS W 550 2.094 -8.196 0.496 1.00 0.00 N flip ATOM 444 CD2 HIS W 550 1.755 -10.232 1.318 1.00 0.00 C flip ATOM 445 CE1 HIS W 550 1.612 -8.084 1.775 1.00 0.00 C flip ATOM 446 NE2 HIS W 550 1.424 -9.333 2.228 1.00 0.00 N flip ATOM 0 H HIS W 550 2.548 -7.949 -2.116 1.00 0.00 H new ATOM 0 HA HIS W 550 4.684 -9.537 -0.971 1.00 0.00 H new ATOM 0 HB2 HIS W 550 1.825 -10.238 -1.741 1.00 0.00 H new ATOM 0 HB3 HIS W 550 2.901 -11.240 -0.788 1.00 0.00 H new ATOM 0 HD2 HIS W 550 1.703 -11.306 1.416 1.00 0.00 H new ATOM 0 HE1 HIS W 550 1.421 -7.168 2.314 1.00 0.00 H new ATOM 0 HE2 HIS W 550 1.070 -9.560 3.157 1.00 0.00 H new ATOM 454 N ALA W 551 3.800 -9.833 -4.083 1.00 0.00 N ATOM 455 CA ALA W 551 4.135 -10.471 -5.352 1.00 0.00 C ATOM 456 C ALA W 551 5.641 -10.674 -5.473 1.00 0.00 C ATOM 457 O ALA W 551 6.105 -11.732 -5.900 1.00 0.00 O ATOM 458 CB ALA W 551 3.617 -9.638 -6.514 1.00 0.00 C ATOM 0 H ALA W 551 3.187 -9.022 -4.167 1.00 0.00 H new ATOM 0 HA ALA W 551 3.655 -11.449 -5.382 1.00 0.00 H new ATOM 0 HB1 ALA W 551 3.874 -10.126 -7.454 1.00 0.00 H new ATOM 0 HB2 ALA W 551 2.534 -9.543 -6.439 1.00 0.00 H new ATOM 0 HB3 ALA W 551 4.071 -8.648 -6.483 1.00 0.00 H new ATOM 464 N SER W 552 6.397 -9.654 -5.085 1.00 0.00 N ATOM 465 CA SER W 552 7.854 -9.712 -5.137 1.00 0.00 C ATOM 466 C SER W 552 8.472 -9.410 -3.769 1.00 0.00 C ATOM 467 O SER W 552 9.694 -9.391 -3.627 1.00 0.00 O ATOM 468 CB SER W 552 8.385 -8.725 -6.177 1.00 0.00 C ATOM 469 OG SER W 552 9.318 -9.348 -7.042 1.00 0.00 O ATOM 0 H SER W 552 6.024 -8.774 -4.730 1.00 0.00 H new ATOM 0 HA SER W 552 8.138 -10.725 -5.423 1.00 0.00 H new ATOM 0 HB2 SER W 552 7.555 -8.325 -6.760 1.00 0.00 H new ATOM 0 HB3 SER W 552 8.858 -7.881 -5.674 1.00 0.00 H new ATOM 0 HG SER W 552 9.641 -8.696 -7.699 1.00 0.00 H new ATOM 475 N ARG W 553 7.626 -9.173 -2.765 1.00 0.00 N ATOM 476 CA ARG W 553 8.101 -8.876 -1.419 1.00 0.00 C ATOM 477 C ARG W 553 8.904 -7.579 -1.397 1.00 0.00 C ATOM 478 O ARG W 553 10.094 -7.581 -1.081 1.00 0.00 O ATOM 479 CB ARG W 553 8.952 -10.029 -0.886 1.00 0.00 C ATOM 480 CG ARG W 553 8.140 -11.259 -0.515 1.00 0.00 C ATOM 481 CD ARG W 553 7.137 -10.952 0.585 1.00 0.00 C ATOM 482 NE ARG W 553 6.712 -12.157 1.293 1.00 0.00 N ATOM 483 CZ ARG W 553 5.749 -12.967 0.862 1.00 0.00 C ATOM 484 NH1 ARG W 553 5.113 -12.705 -0.272 1.00 0.00 N ATOM 485 NH2 ARG W 553 5.422 -14.042 1.567 1.00 0.00 N ATOM 0 H ARG W 553 6.611 -9.182 -2.861 1.00 0.00 H new ATOM 0 HA ARG W 553 7.230 -8.752 -0.775 1.00 0.00 H new ATOM 0 HB2 ARG W 553 9.690 -10.304 -1.639 1.00 0.00 H new ATOM 0 HB3 ARG W 553 9.503 -9.689 -0.009 1.00 0.00 H new ATOM 0 HG2 ARG W 553 7.614 -11.629 -1.395 1.00 0.00 H new ATOM 0 HG3 ARG W 553 8.810 -12.054 -0.187 1.00 0.00 H new ATOM 0 HD2 ARG W 553 7.580 -10.253 1.294 1.00 0.00 H new ATOM 0 HD3 ARG W 553 6.266 -10.459 0.153 1.00 0.00 H new ATOM 0 HE ARG W 553 7.181 -12.391 2.168 1.00 0.00 H new ATOM 0 HH11 ARG W 553 5.362 -11.880 -0.817 1.00 0.00 H new ATOM 0 HH12 ARG W 553 4.375 -13.329 -0.599 1.00 0.00 H new ATOM 0 HH21 ARG W 553 5.909 -14.247 2.439 1.00 0.00 H new ATOM 0 HH22 ARG W 553 4.684 -14.663 1.237 1.00 0.00 H new ATOM 499 N ARG W 554 8.246 -6.474 -1.732 1.00 0.00 N ATOM 500 CA ARG W 554 8.902 -5.172 -1.749 1.00 0.00 C ATOM 501 C ARG W 554 7.915 -4.059 -1.411 1.00 0.00 C ATOM 502 O ARG W 554 6.812 -4.320 -0.937 1.00 0.00 O ATOM 503 CB ARG W 554 9.531 -4.915 -3.117 1.00 0.00 C ATOM 504 CG ARG W 554 10.352 -6.084 -3.636 1.00 0.00 C ATOM 505 CD ARG W 554 11.115 -5.721 -4.901 1.00 0.00 C ATOM 506 NE ARG W 554 11.679 -4.375 -4.840 1.00 0.00 N ATOM 507 CZ ARG W 554 11.024 -3.276 -5.206 1.00 0.00 C ATOM 508 NH1 ARG W 554 9.771 -3.353 -5.639 1.00 0.00 N ATOM 509 NH2 ARG W 554 11.622 -2.095 -5.135 1.00 0.00 N ATOM 0 H ARG W 554 7.261 -6.454 -1.995 1.00 0.00 H new ATOM 0 HA ARG W 554 9.686 -5.178 -0.991 1.00 0.00 H new ATOM 0 HB2 ARG W 554 8.742 -4.689 -3.834 1.00 0.00 H new ATOM 0 HB3 ARG W 554 10.168 -4.033 -3.055 1.00 0.00 H new ATOM 0 HG2 ARG W 554 11.055 -6.404 -2.867 1.00 0.00 H new ATOM 0 HG3 ARG W 554 9.694 -6.929 -3.838 1.00 0.00 H new ATOM 0 HD2 ARG W 554 11.917 -6.442 -5.059 1.00 0.00 H new ATOM 0 HD3 ARG W 554 10.447 -5.794 -5.759 1.00 0.00 H new ATOM 0 HE ARG W 554 12.634 -4.271 -4.496 1.00 0.00 H new ATOM 0 HH11 ARG W 554 9.305 -4.259 -5.693 1.00 0.00 H new ATOM 0 HH12 ARG W 554 9.275 -2.507 -5.918 1.00 0.00 H new ATOM 0 HH21 ARG W 554 12.583 -2.029 -4.800 1.00 0.00 H new ATOM 0 HH22 ARG W 554 11.121 -1.252 -5.415 1.00 0.00 H new ATOM 523 N THR W 555 8.319 -2.818 -1.663 1.00 0.00 N ATOM 524 CA THR W 555 7.465 -1.668 -1.388 1.00 0.00 C ATOM 525 C THR W 555 7.646 -0.585 -2.445 1.00 0.00 C ATOM 526 O THR W 555 8.439 -0.735 -3.374 1.00 0.00 O ATOM 527 CB THR W 555 7.759 -1.062 -0.002 1.00 0.00 C ATOM 528 OG1 THR W 555 9.143 -0.703 0.093 1.00 0.00 O ATOM 529 CG2 THR W 555 7.409 -2.043 1.109 1.00 0.00 C ATOM 0 H THR W 555 9.230 -2.583 -2.056 1.00 0.00 H new ATOM 0 HA THR W 555 6.437 -2.030 -1.408 1.00 0.00 H new ATOM 0 HB THR W 555 7.142 -0.171 0.115 1.00 0.00 H new ATOM 0 HG1 THR W 555 9.357 -0.468 1.020 1.00 0.00 H new ATOM 0 HG21 THR W 555 7.626 -1.590 2.076 1.00 0.00 H new ATOM 0 HG22 THR W 555 6.349 -2.291 1.054 1.00 0.00 H new ATOM 0 HG23 THR W 555 8.001 -2.951 0.993 1.00 0.00 H new ATOM 537 N THR W 556 6.906 0.508 -2.292 1.00 0.00 N ATOM 538 CA THR W 556 6.984 1.621 -3.230 1.00 0.00 C ATOM 539 C THR W 556 6.208 2.826 -2.717 1.00 0.00 C ATOM 540 O THR W 556 5.415 2.718 -1.782 1.00 0.00 O ATOM 541 CB THR W 556 6.447 1.233 -4.622 1.00 0.00 C ATOM 542 OG1 THR W 556 6.062 2.409 -5.348 1.00 0.00 O ATOM 543 CG2 THR W 556 5.255 0.295 -4.504 1.00 0.00 C ATOM 0 H THR W 556 6.246 0.647 -1.527 1.00 0.00 H new ATOM 0 HA THR W 556 8.039 1.880 -3.320 1.00 0.00 H new ATOM 0 HB THR W 556 7.243 0.718 -5.159 1.00 0.00 H new ATOM 0 HG1 THR W 556 5.724 2.152 -6.231 1.00 0.00 H new ATOM 0 HG21 THR W 556 4.895 0.037 -5.500 1.00 0.00 H new ATOM 0 HG22 THR W 556 5.556 -0.612 -3.980 1.00 0.00 H new ATOM 0 HG23 THR W 556 4.458 0.788 -3.947 1.00 0.00 H new ATOM 551 N TRP W 557 6.443 3.976 -3.338 1.00 0.00 N ATOM 552 CA TRP W 557 5.766 5.206 -2.951 1.00 0.00 C ATOM 553 C TRP W 557 4.460 5.388 -3.716 1.00 0.00 C ATOM 554 O TRP W 557 3.908 6.486 -3.749 1.00 0.00 O ATOM 555 CB TRP W 557 6.665 6.411 -3.215 1.00 0.00 C ATOM 556 CG TRP W 557 7.870 6.469 -2.331 1.00 0.00 C ATOM 557 CD1 TRP W 557 9.167 6.633 -2.719 1.00 0.00 C ATOM 558 CD2 TRP W 557 7.885 6.364 -0.908 1.00 0.00 C ATOM 559 NE1 TRP W 557 9.989 6.640 -1.618 1.00 0.00 N ATOM 560 CE2 TRP W 557 9.224 6.476 -0.493 1.00 0.00 C ATOM 561 CE3 TRP W 557 6.891 6.189 0.053 1.00 0.00 C ATOM 562 CZ2 TRP W 557 9.595 6.418 0.848 1.00 0.00 C ATOM 563 CZ3 TRP W 557 7.259 6.130 1.386 1.00 0.00 C ATOM 564 CH2 TRP W 557 8.601 6.245 1.772 1.00 0.00 C ATOM 0 H TRP W 557 7.098 4.081 -4.113 1.00 0.00 H new ATOM 0 HA TRP W 557 5.543 5.133 -1.887 1.00 0.00 H new ATOM 0 HB2 TRP W 557 6.990 6.390 -4.255 1.00 0.00 H new ATOM 0 HB3 TRP W 557 6.083 7.323 -3.081 1.00 0.00 H new ATOM 0 HD1 TRP W 557 9.499 6.741 -3.741 1.00 0.00 H new ATOM 0 HE1 TRP W 557 11.003 6.749 -1.635 1.00 0.00 H new ATOM 0 HE3 TRP W 557 5.854 6.101 -0.237 1.00 0.00 H new ATOM 0 HZ2 TRP W 557 10.629 6.506 1.147 1.00 0.00 H new ATOM 0 HZ3 TRP W 557 6.499 5.993 2.141 1.00 0.00 H new ATOM 0 HH2 TRP W 557 8.856 6.196 2.820 1.00 0.00 H new ATOM 575 N ILE W 558 3.977 4.324 -4.343 1.00 0.00 N ATOM 576 CA ILE W 558 2.748 4.406 -5.116 1.00 0.00 C ATOM 577 C ILE W 558 1.764 3.311 -4.729 1.00 0.00 C ATOM 578 O ILE W 558 2.157 2.216 -4.328 1.00 0.00 O ATOM 579 CB ILE W 558 3.043 4.323 -6.622 1.00 0.00 C ATOM 580 CG1 ILE W 558 4.189 5.279 -6.977 1.00 0.00 C ATOM 581 CG2 ILE W 558 1.791 4.633 -7.432 1.00 0.00 C ATOM 582 CD1 ILE W 558 3.766 6.728 -7.103 1.00 0.00 C ATOM 0 H ILE W 558 4.414 3.402 -4.332 1.00 0.00 H new ATOM 0 HA ILE W 558 2.294 5.371 -4.890 1.00 0.00 H new ATOM 0 HB ILE W 558 3.351 3.308 -6.872 1.00 0.00 H new ATOM 0 HG12 ILE W 558 4.962 5.202 -6.213 1.00 0.00 H new ATOM 0 HG13 ILE W 558 4.637 4.959 -7.918 1.00 0.00 H new ATOM 0 HG21 ILE W 558 2.021 4.569 -8.496 1.00 0.00 H new ATOM 0 HG22 ILE W 558 1.011 3.913 -7.185 1.00 0.00 H new ATOM 0 HG23 ILE W 558 1.444 5.639 -7.196 1.00 0.00 H new ATOM 0 HD11 ILE W 558 4.632 7.339 -7.355 1.00 0.00 H new ATOM 0 HD12 ILE W 558 3.015 6.821 -7.888 1.00 0.00 H new ATOM 0 HD13 ILE W 558 3.346 7.068 -6.157 1.00 0.00 H new ATOM 594 N ASP W 559 0.479 3.625 -4.848 1.00 0.00 N ATOM 595 CA ASP W 559 -0.576 2.683 -4.509 1.00 0.00 C ATOM 596 C ASP W 559 -1.190 2.069 -5.766 1.00 0.00 C ATOM 597 O ASP W 559 -1.880 2.755 -6.517 1.00 0.00 O ATOM 598 CB ASP W 559 -1.666 3.393 -3.705 1.00 0.00 C ATOM 599 CG ASP W 559 -1.099 4.230 -2.578 1.00 0.00 C ATOM 600 OD1 ASP W 559 0.135 4.199 -2.379 1.00 0.00 O ATOM 601 OD2 ASP W 559 -1.886 4.914 -1.891 1.00 0.00 O ATOM 0 H ASP W 559 0.144 4.530 -5.179 1.00 0.00 H new ATOM 0 HA ASP W 559 -0.138 1.883 -3.912 1.00 0.00 H new ATOM 0 HB2 ASP W 559 -2.247 4.031 -4.371 1.00 0.00 H new ATOM 0 HB3 ASP W 559 -2.352 2.652 -3.294 1.00 0.00 H new ATOM 606 N PRO W 560 -0.964 0.764 -6.015 1.00 0.00 N ATOM 607 CA PRO W 560 -1.521 0.092 -7.185 1.00 0.00 C ATOM 608 C PRO W 560 -3.002 0.405 -7.346 1.00 0.00 C ATOM 609 O PRO W 560 -3.501 0.570 -8.461 1.00 0.00 O ATOM 610 CB PRO W 560 -1.314 -1.404 -6.900 1.00 0.00 C ATOM 611 CG PRO W 560 -0.760 -1.495 -5.513 1.00 0.00 C ATOM 612 CD PRO W 560 -0.172 -0.152 -5.187 1.00 0.00 C ATOM 0 HA PRO W 560 -1.042 0.414 -8.109 1.00 0.00 H new ATOM 0 HB2 PRO W 560 -2.255 -1.949 -6.979 1.00 0.00 H new ATOM 0 HB3 PRO W 560 -0.628 -1.846 -7.622 1.00 0.00 H new ATOM 0 HG2 PRO W 560 -1.543 -1.756 -4.801 1.00 0.00 H new ATOM 0 HG3 PRO W 560 -0.000 -2.274 -5.451 1.00 0.00 H new ATOM 0 HD2 PRO W 560 -0.263 0.082 -4.126 1.00 0.00 H new ATOM 0 HD3 PRO W 560 0.889 -0.105 -5.434 1.00 0.00 H new ATOM 620 N ARG W 561 -3.695 0.493 -6.218 1.00 0.00 N ATOM 621 CA ARG W 561 -5.123 0.797 -6.209 1.00 0.00 C ATOM 622 C ARG W 561 -5.424 2.016 -7.077 1.00 0.00 C ATOM 623 O ARG W 561 -6.510 2.130 -7.647 1.00 0.00 O ATOM 624 CB ARG W 561 -5.614 1.043 -4.777 1.00 0.00 C ATOM 625 CG ARG W 561 -4.566 1.661 -3.863 1.00 0.00 C ATOM 626 CD ARG W 561 -5.133 2.830 -3.076 1.00 0.00 C ATOM 627 NE ARG W 561 -5.491 2.451 -1.713 1.00 0.00 N ATOM 628 CZ ARG W 561 -5.733 3.328 -0.744 1.00 0.00 C ATOM 629 NH1 ARG W 561 -5.651 4.628 -0.988 1.00 0.00 N ATOM 630 NH2 ARG W 561 -6.057 2.903 0.469 1.00 0.00 N ATOM 0 H ARG W 561 -3.290 0.358 -5.292 1.00 0.00 H new ATOM 0 HA ARG W 561 -5.651 -0.063 -6.620 1.00 0.00 H new ATOM 0 HB2 ARG W 561 -6.485 1.698 -4.810 1.00 0.00 H new ATOM 0 HB3 ARG W 561 -5.943 0.096 -4.348 1.00 0.00 H new ATOM 0 HG2 ARG W 561 -4.191 0.904 -3.174 1.00 0.00 H new ATOM 0 HG3 ARG W 561 -3.717 1.999 -4.457 1.00 0.00 H new ATOM 0 HD2 ARG W 561 -4.400 3.637 -3.047 1.00 0.00 H new ATOM 0 HD3 ARG W 561 -6.014 3.218 -3.587 1.00 0.00 H new ATOM 0 HE ARG W 561 -5.559 1.458 -1.492 1.00 0.00 H new ATOM 0 HH11 ARG W 561 -5.402 4.957 -1.921 1.00 0.00 H new ATOM 0 HH12 ARG W 561 -5.837 5.299 -0.243 1.00 0.00 H new ATOM 0 HH21 ARG W 561 -6.121 1.903 0.659 1.00 0.00 H new ATOM 0 HH22 ARG W 561 -6.243 3.576 1.213 1.00 0.00 H new ATOM 644 N ASN W 562 -4.458 2.925 -7.174 1.00 0.00 N ATOM 645 CA ASN W 562 -4.624 4.133 -7.975 1.00 0.00 C ATOM 646 C ASN W 562 -3.442 4.328 -8.918 1.00 0.00 C ATOM 647 O ASN W 562 -3.607 4.366 -10.138 1.00 0.00 O ATOM 648 CB ASN W 562 -4.773 5.358 -7.071 1.00 0.00 C ATOM 649 CG ASN W 562 -5.598 5.071 -5.834 1.00 0.00 C ATOM 650 OD1 ASN W 562 -5.054 5.404 -4.670 1.00 0.00 O flip ATOM 651 ND2 ASN W 562 -6.712 4.554 -5.922 1.00 0.00 N flip ATOM 0 H ASN W 562 -3.554 2.848 -6.709 1.00 0.00 H new ATOM 0 HA ASN W 562 -5.529 4.018 -8.571 1.00 0.00 H new ATOM 0 HB2 ASN W 562 -3.785 5.706 -6.771 1.00 0.00 H new ATOM 0 HB3 ASN W 562 -5.239 6.167 -7.634 1.00 0.00 H new ATOM 0 HD21 ASN W 562 -7.092 4.314 -6.838 1.00 0.00 H new ATOM 0 HD22 ASN W 562 -7.255 4.366 -5.079 1.00 0.00 H new ATOM 658 N GLY W 563 -2.250 4.455 -8.346 1.00 0.00 N ATOM 659 CA GLY W 563 -1.056 4.648 -9.147 1.00 0.00 C ATOM 660 C GLY W 563 -0.454 6.026 -8.961 1.00 0.00 C ATOM 661 O GLY W 563 0.061 6.619 -9.909 1.00 0.00 O ATOM 0 H GLY W 563 -2.089 4.428 -7.339 1.00 0.00 H new ATOM 0 HA2 GLY W 563 -0.317 3.892 -8.881 1.00 0.00 H new ATOM 0 HA3 GLY W 563 -1.299 4.499 -10.199 1.00 0.00 H new ATOM 727 N GLY P 228 14.027 6.902 1.336 1.00 0.00 N ATOM 728 CA GLY P 228 13.584 6.468 2.648 1.00 0.00 C ATOM 729 C GLY P 228 12.369 5.565 2.580 1.00 0.00 C ATOM 730 O GLY P 228 11.378 5.794 3.272 1.00 0.00 O ATOM 0 HA2 GLY P 228 14.397 5.941 3.147 1.00 0.00 H new ATOM 0 HA3 GLY P 228 13.350 7.342 3.256 1.00 0.00 H new ATOM 734 N LEU P 229 12.444 4.536 1.742 1.00 0.00 N ATOM 735 CA LEU P 229 11.339 3.597 1.586 1.00 0.00 C ATOM 736 C LEU P 229 11.705 2.219 2.132 1.00 0.00 C ATOM 737 O LEU P 229 12.257 1.384 1.414 1.00 0.00 O ATOM 738 CB LEU P 229 10.943 3.483 0.112 1.00 0.00 C ATOM 739 CG LEU P 229 9.911 2.397 -0.197 1.00 0.00 C ATOM 740 CD1 LEU P 229 8.549 3.017 -0.465 1.00 0.00 C ATOM 741 CD2 LEU P 229 10.361 1.559 -1.386 1.00 0.00 C ATOM 0 H LEU P 229 13.257 4.331 1.161 1.00 0.00 H new ATOM 0 HA LEU P 229 10.493 3.979 2.157 1.00 0.00 H new ATOM 0 HB2 LEU P 229 10.547 4.444 -0.218 1.00 0.00 H new ATOM 0 HB3 LEU P 229 11.840 3.289 -0.476 1.00 0.00 H new ATOM 0 HG LEU P 229 9.826 1.744 0.672 1.00 0.00 H new ATOM 0 HD11 LEU P 229 7.827 2.230 -0.683 1.00 0.00 H new ATOM 0 HD12 LEU P 229 8.224 3.574 0.413 1.00 0.00 H new ATOM 0 HD13 LEU P 229 8.618 3.692 -1.318 1.00 0.00 H new ATOM 0 HD21 LEU P 229 9.616 0.791 -1.593 1.00 0.00 H new ATOM 0 HD22 LEU P 229 10.474 2.200 -2.261 1.00 0.00 H new ATOM 0 HD23 LEU P 229 11.316 1.086 -1.157 1.00 0.00 H new ATOM 753 N PRO P 230 11.395 1.959 3.414 1.00 0.00 N ATOM 754 CA PRO P 230 11.688 0.671 4.052 1.00 0.00 C ATOM 755 C PRO P 230 11.144 -0.502 3.245 1.00 0.00 C ATOM 756 O PRO P 230 9.943 -0.770 3.254 1.00 0.00 O ATOM 757 CB PRO P 230 10.973 0.768 5.400 1.00 0.00 C ATOM 758 CG PRO P 230 10.881 2.229 5.677 1.00 0.00 C ATOM 759 CD PRO P 230 10.730 2.895 4.338 1.00 0.00 C ATOM 0 HA PRO P 230 12.760 0.491 4.139 1.00 0.00 H new ATOM 0 HB2 PRO P 230 9.985 0.310 5.357 1.00 0.00 H new ATOM 0 HB3 PRO P 230 11.530 0.251 6.182 1.00 0.00 H new ATOM 0 HG2 PRO P 230 10.031 2.451 6.322 1.00 0.00 H new ATOM 0 HG3 PRO P 230 11.773 2.586 6.192 1.00 0.00 H new ATOM 0 HD2 PRO P 230 9.682 3.040 4.077 1.00 0.00 H new ATOM 0 HD3 PRO P 230 11.201 3.878 4.323 1.00 0.00 H new ATOM 767 N SER P 231 12.034 -1.193 2.545 1.00 0.00 N ATOM 768 CA SER P 231 11.641 -2.333 1.726 1.00 0.00 C ATOM 769 C SER P 231 10.845 -3.345 2.541 1.00 0.00 C ATOM 770 O SER P 231 11.067 -3.513 3.740 1.00 0.00 O ATOM 771 CB SER P 231 12.873 -3.005 1.119 1.00 0.00 C ATOM 772 OG SER P 231 12.504 -3.924 0.106 1.00 0.00 O ATOM 0 H SER P 231 13.032 -0.985 2.528 1.00 0.00 H new ATOM 0 HA SER P 231 11.005 -1.963 0.922 1.00 0.00 H new ATOM 0 HB2 SER P 231 13.537 -2.247 0.703 1.00 0.00 H new ATOM 0 HB3 SER P 231 13.430 -3.523 1.899 1.00 0.00 H new ATOM 0 HG SER P 231 13.309 -4.339 -0.268 1.00 0.00 H new