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 USER MOD Single : W 536 SER OG : rot 180:sc= 0 USER MOD Single : W 537 MET CE :methyl -179:sc= 0 (180deg=-0.00044) USER MOD Single : W 538 GLN : amide:sc= 0 X(o=0,f=-0.44) USER MOD Single : W 542 ASN : amide:sc= -0.576 K(o=-0.58,f=-1.2!) USER MOD Single : W 545 THR OG1 : rot 180:sc= 0.064 USER MOD Single : W 550 HIS :FLIP no HD1:sc= -0.347 F(o=-1.1,f=-0.35) USER MOD Single : W 552 SER OG : rot 180:sc= 0 USER MOD Single : W 555 THR OG1 : rot -157:sc= -1.09! USER MOD Single : W 556 THR OG1 : rot 180:sc= -0.35 USER MOD Single : W 562 ASN : amide:sc= -1.07 X(o=-1.1,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 127 N LEU W 531 -6.618 -2.502 -0.783 1.00 0.00 N ATOM 128 CA LEU W 531 -5.300 -2.926 -1.245 1.00 0.00 C ATOM 129 C LEU W 531 -5.429 -4.149 -2.147 1.00 0.00 C ATOM 130 O LEU W 531 -6.200 -5.063 -1.855 1.00 0.00 O ATOM 131 CB LEU W 531 -4.397 -3.241 -0.048 1.00 0.00 C ATOM 132 CG LEU W 531 -4.657 -2.391 1.201 1.00 0.00 C ATOM 133 CD1 LEU W 531 -3.846 -2.907 2.377 1.00 0.00 C ATOM 134 CD2 LEU W 531 -4.334 -0.930 0.927 1.00 0.00 C ATOM 0 HA LEU W 531 -4.850 -2.115 -1.818 1.00 0.00 H new ATOM 0 HB2 LEU W 531 -4.520 -4.292 0.214 1.00 0.00 H new ATOM 0 HB3 LEU W 531 -3.358 -3.107 -0.350 1.00 0.00 H new ATOM 0 HG LEU W 531 -5.714 -2.467 1.456 1.00 0.00 H new ATOM 0 HD11 LEU W 531 -4.044 -2.291 3.254 1.00 0.00 H new ATOM 0 HD12 LEU W 531 -4.127 -3.939 2.588 1.00 0.00 H new ATOM 0 HD13 LEU W 531 -2.784 -2.862 2.134 1.00 0.00 H new ATOM 0 HD21 LEU W 531 -4.524 -0.341 1.824 1.00 0.00 H new ATOM 0 HD22 LEU W 531 -3.285 -0.836 0.647 1.00 0.00 H new ATOM 0 HD23 LEU W 531 -4.961 -0.565 0.114 1.00 0.00 H new ATOM 146 N PRO W 532 -4.689 -4.180 -3.269 1.00 0.00 N ATOM 147 CA PRO W 532 -4.746 -5.297 -4.214 1.00 0.00 C ATOM 148 C PRO W 532 -4.595 -6.658 -3.537 1.00 0.00 C ATOM 149 O PRO W 532 -4.533 -6.753 -2.311 1.00 0.00 O ATOM 150 CB PRO W 532 -3.581 -5.026 -5.161 1.00 0.00 C ATOM 151 CG PRO W 532 -3.395 -3.551 -5.116 1.00 0.00 C ATOM 152 CD PRO W 532 -3.754 -3.129 -3.715 1.00 0.00 C ATOM 0 HA PRO W 532 -5.712 -5.350 -4.716 1.00 0.00 H new ATOM 0 HB2 PRO W 532 -2.680 -5.549 -4.841 1.00 0.00 H new ATOM 0 HB3 PRO W 532 -3.805 -5.367 -6.172 1.00 0.00 H new ATOM 0 HG2 PRO W 532 -2.366 -3.280 -5.353 1.00 0.00 H new ATOM 0 HG3 PRO W 532 -4.032 -3.055 -5.848 1.00 0.00 H new ATOM 0 HD2 PRO W 532 -2.874 -3.076 -3.074 1.00 0.00 H new ATOM 0 HD3 PRO W 532 -4.220 -2.144 -3.699 1.00 0.00 H new ATOM 160 N PRO W 533 -4.573 -7.735 -4.338 1.00 0.00 N ATOM 161 CA PRO W 533 -4.478 -9.113 -3.834 1.00 0.00 C ATOM 162 C PRO W 533 -3.135 -9.488 -3.228 1.00 0.00 C ATOM 163 O PRO W 533 -2.966 -10.609 -2.749 1.00 0.00 O ATOM 164 CB PRO W 533 -4.711 -9.969 -5.079 1.00 0.00 C ATOM 165 CG PRO W 533 -5.279 -9.048 -6.103 1.00 0.00 C ATOM 166 CD PRO W 533 -4.688 -7.706 -5.803 1.00 0.00 C ATOM 0 HA PRO W 533 -5.191 -9.253 -3.022 1.00 0.00 H new ATOM 0 HB2 PRO W 533 -3.779 -10.415 -5.427 1.00 0.00 H new ATOM 0 HB3 PRO W 533 -5.397 -10.789 -4.867 1.00 0.00 H new ATOM 0 HG2 PRO W 533 -5.021 -9.374 -7.111 1.00 0.00 H new ATOM 0 HG3 PRO W 533 -6.367 -9.020 -6.045 1.00 0.00 H new ATOM 0 HD2 PRO W 533 -3.719 -7.571 -6.284 1.00 0.00 H new ATOM 0 HD3 PRO W 533 -5.329 -6.894 -6.145 1.00 0.00 H new ATOM 174 N ARG W 534 -2.182 -8.582 -3.254 1.00 0.00 N ATOM 175 CA ARG W 534 -0.866 -8.889 -2.705 1.00 0.00 C ATOM 176 C ARG W 534 -0.179 -7.649 -2.169 1.00 0.00 C ATOM 177 O ARG W 534 1.028 -7.476 -2.340 1.00 0.00 O ATOM 178 CB ARG W 534 0.012 -9.548 -3.772 1.00 0.00 C ATOM 179 CG ARG W 534 -0.473 -10.924 -4.203 1.00 0.00 C ATOM 180 CD ARG W 534 -0.229 -11.968 -3.125 1.00 0.00 C ATOM 181 NE ARG W 534 -1.094 -13.134 -3.289 1.00 0.00 N ATOM 182 CZ ARG W 534 -0.827 -14.330 -2.772 1.00 0.00 C ATOM 183 NH1 ARG W 534 0.275 -14.517 -2.058 1.00 0.00 N ATOM 184 NH2 ARG W 534 -1.665 -15.340 -2.967 1.00 0.00 N ATOM 0 H ARG W 534 -2.283 -7.643 -3.640 1.00 0.00 H new ATOM 0 HA ARG W 534 -1.010 -9.580 -1.874 1.00 0.00 H new ATOM 0 HB2 ARG W 534 0.055 -8.898 -4.646 1.00 0.00 H new ATOM 0 HB3 ARG W 534 1.029 -9.635 -3.389 1.00 0.00 H new ATOM 0 HG2 ARG W 534 -1.538 -10.879 -4.432 1.00 0.00 H new ATOM 0 HG3 ARG W 534 0.038 -11.220 -5.119 1.00 0.00 H new ATOM 0 HD2 ARG W 534 0.814 -12.283 -3.154 1.00 0.00 H new ATOM 0 HD3 ARG W 534 -0.400 -11.524 -2.144 1.00 0.00 H new ATOM 0 HE ARG W 534 -1.951 -13.025 -3.831 1.00 0.00 H new ATOM 0 HH11 ARG W 534 0.921 -13.742 -1.904 1.00 0.00 H new ATOM 0 HH12 ARG W 534 0.477 -15.435 -1.663 1.00 0.00 H new ATOM 0 HH21 ARG W 534 -2.515 -15.200 -3.514 1.00 0.00 H new ATOM 0 HH22 ARG W 534 -1.460 -16.257 -2.570 1.00 0.00 H new ATOM 198 N TRP W 535 -0.943 -6.779 -1.524 1.00 0.00 N ATOM 199 CA TRP W 535 -0.368 -5.555 -0.979 1.00 0.00 C ATOM 200 C TRP W 535 -0.911 -5.214 0.400 1.00 0.00 C ATOM 201 O TRP W 535 -1.873 -5.815 0.877 1.00 0.00 O ATOM 202 CB TRP W 535 -0.605 -4.390 -1.930 1.00 0.00 C ATOM 203 CG TRP W 535 0.010 -4.605 -3.273 1.00 0.00 C ATOM 204 CD1 TRP W 535 -0.343 -5.547 -4.190 1.00 0.00 C ATOM 205 CD2 TRP W 535 1.094 -3.871 -3.842 1.00 0.00 C ATOM 206 NE1 TRP W 535 0.442 -5.436 -5.308 1.00 0.00 N ATOM 207 CE2 TRP W 535 1.336 -4.410 -5.118 1.00 0.00 C ATOM 208 CE3 TRP W 535 1.876 -2.803 -3.399 1.00 0.00 C ATOM 209 CZ2 TRP W 535 2.332 -3.914 -5.954 1.00 0.00 C ATOM 210 CZ3 TRP W 535 2.866 -2.314 -4.229 1.00 0.00 C ATOM 211 CH2 TRP W 535 3.085 -2.867 -5.495 1.00 0.00 C ATOM 0 H TRP W 535 -1.944 -6.893 -1.366 1.00 0.00 H new ATOM 0 HA TRP W 535 0.702 -5.732 -0.871 1.00 0.00 H new ATOM 0 HB2 TRP W 535 -1.678 -4.235 -2.047 1.00 0.00 H new ATOM 0 HB3 TRP W 535 -0.198 -3.480 -1.490 1.00 0.00 H new ATOM 0 HD1 TRP W 535 -1.128 -6.276 -4.056 1.00 0.00 H new ATOM 0 HE1 TRP W 535 0.374 -6.018 -6.143 1.00 0.00 H new ATOM 0 HE3 TRP W 535 1.710 -2.367 -2.425 1.00 0.00 H new ATOM 0 HZ2 TRP W 535 2.505 -4.340 -6.931 1.00 0.00 H new ATOM 0 HZ3 TRP W 535 3.481 -1.491 -3.895 1.00 0.00 H new ATOM 0 HH2 TRP W 535 3.864 -2.460 -6.123 1.00 0.00 H new ATOM 222 N SER W 536 -0.267 -4.234 1.031 1.00 0.00 N ATOM 223 CA SER W 536 -0.652 -3.782 2.359 1.00 0.00 C ATOM 224 C SER W 536 -0.457 -2.273 2.486 1.00 0.00 C ATOM 225 O SER W 536 -0.411 -1.558 1.485 1.00 0.00 O ATOM 226 CB SER W 536 0.179 -4.505 3.417 1.00 0.00 C ATOM 227 OG SER W 536 -0.651 -5.131 4.380 1.00 0.00 O ATOM 0 H SER W 536 0.531 -3.736 0.636 1.00 0.00 H new ATOM 0 HA SER W 536 -1.706 -4.012 2.513 1.00 0.00 H new ATOM 0 HB2 SER W 536 0.812 -5.252 2.938 1.00 0.00 H new ATOM 0 HB3 SER W 536 0.842 -3.794 3.911 1.00 0.00 H new ATOM 0 HG SER W 536 -0.094 -5.588 5.044 1.00 0.00 H new ATOM 233 N MET W 537 -0.339 -1.794 3.720 1.00 0.00 N ATOM 234 CA MET W 537 -0.145 -0.373 3.972 1.00 0.00 C ATOM 235 C MET W 537 0.793 -0.161 5.155 1.00 0.00 C ATOM 236 O MET W 537 0.791 -0.943 6.106 1.00 0.00 O ATOM 237 CB MET W 537 -1.488 0.298 4.247 1.00 0.00 C ATOM 238 CG MET W 537 -2.359 0.450 3.012 1.00 0.00 C ATOM 239 SD MET W 537 -3.575 1.771 3.181 1.00 0.00 S ATOM 240 CE MET W 537 -2.592 3.195 2.721 1.00 0.00 C ATOM 0 H MET W 537 -0.375 -2.370 4.561 1.00 0.00 H new ATOM 0 HA MET W 537 0.305 0.076 3.087 1.00 0.00 H new ATOM 0 HB2 MET W 537 -2.029 -0.284 4.993 1.00 0.00 H new ATOM 0 HB3 MET W 537 -1.310 1.283 4.679 1.00 0.00 H new ATOM 0 HG2 MET W 537 -1.726 0.652 2.148 1.00 0.00 H new ATOM 0 HG3 MET W 537 -2.874 -0.491 2.817 1.00 0.00 H new ATOM 0 HE1 MET W 537 -3.201 4.096 2.793 1.00 0.00 H new ATOM 0 HE2 MET W 537 -1.738 3.279 3.392 1.00 0.00 H new ATOM 0 HE3 MET W 537 -2.238 3.077 1.697 1.00 0.00 H new ATOM 250 N GLN W 538 1.594 0.897 5.093 1.00 0.00 N ATOM 251 CA GLN W 538 2.535 1.196 6.166 1.00 0.00 C ATOM 252 C GLN W 538 3.148 2.585 5.999 1.00 0.00 C ATOM 253 O GLN W 538 3.580 2.957 4.908 1.00 0.00 O ATOM 254 CB GLN W 538 3.641 0.140 6.202 1.00 0.00 C ATOM 255 CG GLN W 538 4.592 0.295 7.377 1.00 0.00 C ATOM 256 CD GLN W 538 4.032 -0.292 8.658 1.00 0.00 C ATOM 257 OE1 GLN W 538 3.121 0.269 9.266 1.00 0.00 O ATOM 258 NE2 GLN W 538 4.577 -1.430 9.074 1.00 0.00 N ATOM 0 H GLN W 538 1.611 1.558 4.316 1.00 0.00 H new ATOM 0 HA GLN W 538 1.986 1.180 7.108 1.00 0.00 H new ATOM 0 HB2 GLN W 538 3.186 -0.850 6.242 1.00 0.00 H new ATOM 0 HB3 GLN W 538 4.211 0.191 5.275 1.00 0.00 H new ATOM 0 HG2 GLN W 538 5.538 -0.192 7.141 1.00 0.00 H new ATOM 0 HG3 GLN W 538 4.807 1.353 7.529 1.00 0.00 H new ATOM 0 HE21 GLN W 538 5.331 -1.860 8.538 1.00 0.00 H new ATOM 0 HE22 GLN W 538 4.242 -1.873 9.929 1.00 0.00 H new ATOM 267 N VAL W 539 3.191 3.341 7.093 1.00 0.00 N ATOM 268 CA VAL W 539 3.763 4.682 7.074 1.00 0.00 C ATOM 269 C VAL W 539 5.272 4.624 7.285 1.00 0.00 C ATOM 270 O VAL W 539 5.748 4.036 8.255 1.00 0.00 O ATOM 271 CB VAL W 539 3.136 5.579 8.158 1.00 0.00 C ATOM 272 CG1 VAL W 539 3.524 7.033 7.940 1.00 0.00 C ATOM 273 CG2 VAL W 539 1.623 5.420 8.176 1.00 0.00 C ATOM 0 H VAL W 539 2.836 3.047 8.003 1.00 0.00 H new ATOM 0 HA VAL W 539 3.545 5.111 6.096 1.00 0.00 H new ATOM 0 HB VAL W 539 3.522 5.266 9.128 1.00 0.00 H new ATOM 0 HG11 VAL W 539 3.071 7.651 8.716 1.00 0.00 H new ATOM 0 HG12 VAL W 539 4.609 7.131 7.985 1.00 0.00 H new ATOM 0 HG13 VAL W 539 3.170 7.361 6.963 1.00 0.00 H new ATOM 0 HG21 VAL W 539 1.199 6.062 8.948 1.00 0.00 H new ATOM 0 HG22 VAL W 539 1.216 5.703 7.205 1.00 0.00 H new ATOM 0 HG23 VAL W 539 1.369 4.381 8.387 1.00 0.00 H new ATOM 283 N ALA W 540 6.021 5.223 6.365 1.00 0.00 N ATOM 284 CA ALA W 540 7.477 5.220 6.449 1.00 0.00 C ATOM 285 C ALA W 540 8.005 6.503 7.086 1.00 0.00 C ATOM 286 O ALA W 540 7.409 7.569 6.939 1.00 0.00 O ATOM 287 CB ALA W 540 8.081 5.031 5.065 1.00 0.00 C ATOM 0 H ALA W 540 5.645 5.715 5.555 1.00 0.00 H new ATOM 0 HA ALA W 540 7.773 4.387 7.087 1.00 0.00 H new ATOM 0 HB1 ALA W 540 9.168 5.030 5.140 1.00 0.00 H new ATOM 0 HB2 ALA W 540 7.745 4.081 4.648 1.00 0.00 H new ATOM 0 HB3 ALA W 540 7.762 5.846 4.415 1.00 0.00 H new ATOM 293 N PRO W 541 9.142 6.414 7.799 1.00 0.00 N ATOM 294 CA PRO W 541 9.757 7.573 8.453 1.00 0.00 C ATOM 295 C PRO W 541 10.052 8.690 7.460 1.00 0.00 C ATOM 296 O PRO W 541 10.136 9.861 7.830 1.00 0.00 O ATOM 297 CB PRO W 541 11.061 7.018 9.034 1.00 0.00 C ATOM 298 CG PRO W 541 10.841 5.549 9.143 1.00 0.00 C ATOM 299 CD PRO W 541 9.920 5.181 8.014 1.00 0.00 C ATOM 0 HA PRO W 541 9.102 8.012 9.205 1.00 0.00 H new ATOM 0 HB2 PRO W 541 11.909 7.243 8.387 1.00 0.00 H new ATOM 0 HB3 PRO W 541 11.278 7.458 10.007 1.00 0.00 H new ATOM 0 HG2 PRO W 541 11.784 5.007 9.069 1.00 0.00 H new ATOM 0 HG3 PRO W 541 10.400 5.291 10.106 1.00 0.00 H new ATOM 0 HD2 PRO W 541 10.474 4.893 7.120 1.00 0.00 H new ATOM 0 HD3 PRO W 541 9.278 4.340 8.276 1.00 0.00 H new ATOM 307 N ASN W 542 10.204 8.314 6.193 1.00 0.00 N ATOM 308 CA ASN W 542 10.486 9.275 5.132 1.00 0.00 C ATOM 309 C ASN W 542 9.537 10.466 5.212 1.00 0.00 C ATOM 310 O ASN W 542 9.956 11.618 5.092 1.00 0.00 O ATOM 311 CB ASN W 542 10.358 8.595 3.768 1.00 0.00 C ATOM 312 CG ASN W 542 11.052 9.363 2.662 1.00 0.00 C ATOM 313 OD1 ASN W 542 12.024 10.080 2.902 1.00 0.00 O ATOM 314 ND2 ASN W 542 10.554 9.216 1.441 1.00 0.00 N ATOM 0 H ASN W 542 10.136 7.347 5.876 1.00 0.00 H new ATOM 0 HA ASN W 542 11.505 9.640 5.259 1.00 0.00 H new ATOM 0 HB2 ASN W 542 10.779 7.591 3.827 1.00 0.00 H new ATOM 0 HB3 ASN W 542 9.302 8.484 3.520 1.00 0.00 H new ATOM 0 HD21 ASN W 542 10.978 9.708 0.655 1.00 0.00 H new ATOM 0 HD22 ASN W 542 9.747 8.611 1.289 1.00 0.00 H new ATOM 321 N GLY W 543 8.256 10.179 5.417 1.00 0.00 N ATOM 322 CA GLY W 543 7.266 11.233 5.513 1.00 0.00 C ATOM 323 C GLY W 543 5.968 10.882 4.815 1.00 0.00 C ATOM 324 O GLY W 543 4.941 11.519 5.048 1.00 0.00 O ATOM 0 H GLY W 543 7.886 9.234 5.518 1.00 0.00 H new ATOM 0 HA2 GLY W 543 7.064 11.441 6.564 1.00 0.00 H new ATOM 0 HA3 GLY W 543 7.671 12.147 5.079 1.00 0.00 H new ATOM 328 N ARG W 544 6.008 9.867 3.954 1.00 0.00 N ATOM 329 CA ARG W 544 4.820 9.445 3.226 1.00 0.00 C ATOM 330 C ARG W 544 4.585 7.951 3.374 1.00 0.00 C ATOM 331 O ARG W 544 5.517 7.183 3.606 1.00 0.00 O ATOM 332 CB ARG W 544 4.941 9.810 1.745 1.00 0.00 C ATOM 333 CG ARG W 544 5.944 8.959 0.983 1.00 0.00 C ATOM 334 CD ARG W 544 7.217 9.733 0.691 1.00 0.00 C ATOM 335 NE ARG W 544 7.010 10.766 -0.321 1.00 0.00 N ATOM 336 CZ ARG W 544 7.932 11.660 -0.660 1.00 0.00 C ATOM 337 NH1 ARG W 544 9.121 11.645 -0.074 1.00 0.00 N ATOM 338 NH2 ARG W 544 7.667 12.569 -1.588 1.00 0.00 N ATOM 0 H ARG W 544 6.847 9.326 3.746 1.00 0.00 H new ATOM 0 HA ARG W 544 3.966 9.970 3.653 1.00 0.00 H new ATOM 0 HB2 ARG W 544 3.963 9.710 1.275 1.00 0.00 H new ATOM 0 HB3 ARG W 544 5.230 10.858 1.661 1.00 0.00 H new ATOM 0 HG2 ARG W 544 6.183 8.068 1.564 1.00 0.00 H new ATOM 0 HG3 ARG W 544 5.500 8.620 0.047 1.00 0.00 H new ATOM 0 HD2 ARG W 544 7.580 10.193 1.610 1.00 0.00 H new ATOM 0 HD3 ARG W 544 7.991 9.044 0.352 1.00 0.00 H new ATOM 0 HE ARG W 544 6.107 10.803 -0.794 1.00 0.00 H new ATOM 0 HH11 ARG W 544 9.329 10.946 0.639 1.00 0.00 H new ATOM 0 HH12 ARG W 544 9.827 12.333 -0.336 1.00 0.00 H new ATOM 0 HH21 ARG W 544 6.754 12.582 -2.043 1.00 0.00 H new ATOM 0 HH22 ARG W 544 8.376 13.255 -1.847 1.00 0.00 H new ATOM 352 N THR W 545 3.329 7.548 3.231 1.00 0.00 N ATOM 353 CA THR W 545 2.967 6.147 3.339 1.00 0.00 C ATOM 354 C THR W 545 3.388 5.394 2.091 1.00 0.00 C ATOM 355 O THR W 545 3.338 5.931 0.984 1.00 0.00 O ATOM 356 CB THR W 545 1.455 5.959 3.536 1.00 0.00 C ATOM 357 OG1 THR W 545 0.740 7.009 2.874 1.00 0.00 O ATOM 358 CG2 THR W 545 1.097 5.946 5.014 1.00 0.00 C ATOM 0 H THR W 545 2.546 8.174 3.040 1.00 0.00 H new ATOM 0 HA THR W 545 3.486 5.753 4.212 1.00 0.00 H new ATOM 0 HB THR W 545 1.172 4.999 3.104 1.00 0.00 H new ATOM 0 HG1 THR W 545 -0.223 6.881 3.003 1.00 0.00 H new ATOM 0 HG21 THR W 545 0.021 5.812 5.127 1.00 0.00 H new ATOM 0 HG22 THR W 545 1.619 5.126 5.508 1.00 0.00 H new ATOM 0 HG23 THR W 545 1.394 6.891 5.469 1.00 0.00 H new ATOM 366 N PHE W 546 3.799 4.151 2.270 1.00 0.00 N ATOM 367 CA PHE W 546 4.223 3.334 1.150 1.00 0.00 C ATOM 368 C PHE W 546 3.360 2.087 1.030 1.00 0.00 C ATOM 369 O PHE W 546 2.664 1.705 1.971 1.00 0.00 O ATOM 370 CB PHE W 546 5.690 2.946 1.302 1.00 0.00 C ATOM 371 CG PHE W 546 6.009 2.297 2.616 1.00 0.00 C ATOM 372 CD1 PHE W 546 6.094 3.050 3.776 1.00 0.00 C ATOM 373 CD2 PHE W 546 6.228 0.931 2.689 1.00 0.00 C ATOM 374 CE1 PHE W 546 6.395 2.448 4.985 1.00 0.00 C ATOM 375 CE2 PHE W 546 6.527 0.326 3.893 1.00 0.00 C ATOM 376 CZ PHE W 546 6.611 1.084 5.042 1.00 0.00 C ATOM 0 H PHE W 546 3.848 3.688 3.177 1.00 0.00 H new ATOM 0 HA PHE W 546 4.106 3.920 0.239 1.00 0.00 H new ATOM 0 HB2 PHE W 546 5.962 2.265 0.495 1.00 0.00 H new ATOM 0 HB3 PHE W 546 6.306 3.838 1.188 1.00 0.00 H new ATOM 0 HD1 PHE W 546 5.924 4.116 3.736 1.00 0.00 H new ATOM 0 HD2 PHE W 546 6.164 0.332 1.793 1.00 0.00 H new ATOM 0 HE1 PHE W 546 6.461 3.044 5.884 1.00 0.00 H new ATOM 0 HE2 PHE W 546 6.695 -0.740 3.935 1.00 0.00 H new ATOM 0 HZ PHE W 546 6.845 0.613 5.985 1.00 0.00 H new ATOM 386 N PHE W 547 3.409 1.458 -0.135 1.00 0.00 N ATOM 387 CA PHE W 547 2.629 0.255 -0.387 1.00 0.00 C ATOM 388 C PHE W 547 3.521 -0.968 -0.469 1.00 0.00 C ATOM 389 O PHE W 547 4.492 -0.999 -1.223 1.00 0.00 O ATOM 390 CB PHE W 547 1.825 0.399 -1.677 1.00 0.00 C ATOM 391 CG PHE W 547 0.347 0.519 -1.444 1.00 0.00 C ATOM 392 CD1 PHE W 547 -0.211 1.732 -1.076 1.00 0.00 C ATOM 393 CD2 PHE W 547 -0.483 -0.581 -1.587 1.00 0.00 C ATOM 394 CE1 PHE W 547 -1.570 1.846 -0.855 1.00 0.00 C ATOM 395 CE2 PHE W 547 -1.844 -0.473 -1.367 1.00 0.00 C ATOM 396 CZ PHE W 547 -2.388 0.742 -1.001 1.00 0.00 C ATOM 0 H PHE W 547 3.982 1.761 -0.922 1.00 0.00 H new ATOM 0 HA PHE W 547 1.941 0.124 0.448 1.00 0.00 H new ATOM 0 HB2 PHE W 547 2.173 1.279 -2.218 1.00 0.00 H new ATOM 0 HB3 PHE W 547 2.017 -0.464 -2.315 1.00 0.00 H new ATOM 0 HD1 PHE W 547 0.423 2.598 -0.961 1.00 0.00 H new ATOM 0 HD2 PHE W 547 -0.062 -1.534 -1.874 1.00 0.00 H new ATOM 0 HE1 PHE W 547 -1.993 2.798 -0.568 1.00 0.00 H new ATOM 0 HE2 PHE W 547 -2.481 -1.338 -1.481 1.00 0.00 H new ATOM 0 HZ PHE W 547 -3.451 0.829 -0.829 1.00 0.00 H new ATOM 406 N ILE W 548 3.174 -1.974 0.315 1.00 0.00 N ATOM 407 CA ILE W 548 3.928 -3.209 0.339 1.00 0.00 C ATOM 408 C ILE W 548 3.430 -4.155 -0.745 1.00 0.00 C ATOM 409 O ILE W 548 2.240 -4.200 -1.049 1.00 0.00 O ATOM 410 CB ILE W 548 3.832 -3.883 1.720 1.00 0.00 C ATOM 411 CG1 ILE W 548 4.452 -2.972 2.779 1.00 0.00 C ATOM 412 CG2 ILE W 548 4.517 -5.242 1.714 1.00 0.00 C ATOM 413 CD1 ILE W 548 3.453 -2.443 3.785 1.00 0.00 C ATOM 0 H ILE W 548 2.372 -1.957 0.944 1.00 0.00 H new ATOM 0 HA ILE W 548 4.974 -2.973 0.146 1.00 0.00 H new ATOM 0 HB ILE W 548 2.781 -4.044 1.958 1.00 0.00 H new ATOM 0 HG12 ILE W 548 5.231 -3.522 3.308 1.00 0.00 H new ATOM 0 HG13 ILE W 548 4.936 -2.130 2.284 1.00 0.00 H new ATOM 0 HG21 ILE W 548 4.434 -5.696 2.702 1.00 0.00 H new ATOM 0 HG22 ILE W 548 4.039 -5.887 0.977 1.00 0.00 H new ATOM 0 HG23 ILE W 548 5.569 -5.118 1.459 1.00 0.00 H new ATOM 0 HD11 ILE W 548 3.965 -1.805 4.505 1.00 0.00 H new ATOM 0 HD12 ILE W 548 2.687 -1.865 3.268 1.00 0.00 H new ATOM 0 HD13 ILE W 548 2.986 -3.278 4.308 1.00 0.00 H new ATOM 425 N ASP W 549 4.357 -4.891 -1.333 1.00 0.00 N ATOM 426 CA ASP W 549 4.033 -5.832 -2.401 1.00 0.00 C ATOM 427 C ASP W 549 4.503 -7.241 -2.055 1.00 0.00 C ATOM 428 O ASP W 549 5.702 -7.499 -1.955 1.00 0.00 O ATOM 429 CB ASP W 549 4.677 -5.376 -3.711 1.00 0.00 C ATOM 430 CG ASP W 549 4.396 -6.327 -4.857 1.00 0.00 C ATOM 431 OD1 ASP W 549 3.212 -6.652 -5.083 1.00 0.00 O ATOM 432 OD2 ASP W 549 5.362 -6.747 -5.530 1.00 0.00 O ATOM 0 H ASP W 549 5.347 -4.857 -1.090 1.00 0.00 H new ATOM 0 HA ASP W 549 2.949 -5.854 -2.517 1.00 0.00 H new ATOM 0 HB2 ASP W 549 4.307 -4.383 -3.968 1.00 0.00 H new ATOM 0 HB3 ASP W 549 5.754 -5.289 -3.571 1.00 0.00 H new ATOM 437 N HIS W 550 3.550 -8.151 -1.878 1.00 0.00 N ATOM 438 CA HIS W 550 3.869 -9.536 -1.546 1.00 0.00 C ATOM 439 C HIS W 550 4.307 -10.309 -2.784 1.00 0.00 C ATOM 440 O HIS W 550 5.165 -11.189 -2.708 1.00 0.00 O ATOM 441 CB HIS W 550 2.662 -10.219 -0.900 1.00 0.00 C ATOM 442 CG HIS W 550 2.184 -9.539 0.344 1.00 0.00 C ATOM 443 ND1 HIS W 550 2.056 -8.215 0.607 1.00 0.00 N flip ATOM 444 CD2 HIS W 550 1.789 -10.256 1.446 1.00 0.00 C flip ATOM 445 CE1 HIS W 550 1.577 -8.111 1.889 1.00 0.00 C flip ATOM 446 NE2 HIS W 550 1.432 -9.362 2.350 1.00 0.00 N flip ATOM 0 H HIS W 550 2.552 -7.955 -1.959 1.00 0.00 H new ATOM 0 HA HIS W 550 4.696 -9.531 -0.836 1.00 0.00 H new ATOM 0 HB2 HIS W 550 1.846 -10.254 -1.621 1.00 0.00 H new ATOM 0 HB3 HIS W 550 2.923 -11.251 -0.663 1.00 0.00 H new ATOM 0 HD2 HIS W 550 1.773 -11.331 1.552 1.00 0.00 H new ATOM 0 HE1 HIS W 550 1.359 -7.198 2.423 1.00 0.00 H new ATOM 0 HE2 HIS W 550 1.089 -9.594 3.282 1.00 0.00 H new ATOM 454 N ALA W 551 3.715 -9.975 -3.927 1.00 0.00 N ATOM 455 CA ALA W 551 4.049 -10.638 -5.182 1.00 0.00 C ATOM 456 C ALA W 551 5.559 -10.679 -5.394 1.00 0.00 C ATOM 457 O ALA W 551 6.097 -11.654 -5.921 1.00 0.00 O ATOM 458 CB ALA W 551 3.372 -9.934 -6.348 1.00 0.00 C ATOM 0 H ALA W 551 3.002 -9.250 -4.009 1.00 0.00 H new ATOM 0 HA ALA W 551 3.685 -11.664 -5.130 1.00 0.00 H new ATOM 0 HB1 ALA W 551 3.630 -10.440 -7.278 1.00 0.00 H new ATOM 0 HB2 ALA W 551 2.291 -9.959 -6.210 1.00 0.00 H new ATOM 0 HB3 ALA W 551 3.709 -8.898 -6.393 1.00 0.00 H new ATOM 464 N SER W 552 6.235 -9.615 -4.977 1.00 0.00 N ATOM 465 CA SER W 552 7.683 -9.522 -5.115 1.00 0.00 C ATOM 466 C SER W 552 8.363 -9.276 -3.766 1.00 0.00 C ATOM 467 O SER W 552 9.590 -9.226 -3.686 1.00 0.00 O ATOM 468 CB SER W 552 8.050 -8.401 -6.089 1.00 0.00 C ATOM 469 OG SER W 552 8.987 -8.847 -7.053 1.00 0.00 O ATOM 0 H SER W 552 5.802 -8.802 -4.539 1.00 0.00 H new ATOM 0 HA SER W 552 8.038 -10.476 -5.505 1.00 0.00 H new ATOM 0 HB2 SER W 552 7.151 -8.042 -6.590 1.00 0.00 H new ATOM 0 HB3 SER W 552 8.465 -7.558 -5.537 1.00 0.00 H new ATOM 0 HG SER W 552 9.203 -8.112 -7.664 1.00 0.00 H new ATOM 475 N ARG W 553 7.568 -9.121 -2.707 1.00 0.00 N ATOM 476 CA ARG W 553 8.113 -8.881 -1.377 1.00 0.00 C ATOM 477 C ARG W 553 8.915 -7.585 -1.344 1.00 0.00 C ATOM 478 O ARG W 553 10.104 -7.589 -1.026 1.00 0.00 O ATOM 479 CB ARG W 553 9.002 -10.049 -0.948 1.00 0.00 C ATOM 480 CG ARG W 553 8.233 -11.331 -0.679 1.00 0.00 C ATOM 481 CD ARG W 553 7.270 -11.171 0.487 1.00 0.00 C ATOM 482 NE ARG W 553 6.671 -12.442 0.884 1.00 0.00 N ATOM 483 CZ ARG W 553 7.272 -13.323 1.678 1.00 0.00 C ATOM 484 NH1 ARG W 553 8.486 -13.075 2.149 1.00 0.00 N ATOM 485 NH2 ARG W 553 6.659 -14.455 1.999 1.00 0.00 N ATOM 0 H ARG W 553 6.549 -9.158 -2.747 1.00 0.00 H new ATOM 0 HA ARG W 553 7.278 -8.792 -0.682 1.00 0.00 H new ATOM 0 HB2 ARG W 553 9.743 -10.236 -1.726 1.00 0.00 H new ATOM 0 HB3 ARG W 553 9.549 -9.767 -0.048 1.00 0.00 H new ATOM 0 HG2 ARG W 553 7.679 -11.618 -1.573 1.00 0.00 H new ATOM 0 HG3 ARG W 553 8.933 -12.138 -0.465 1.00 0.00 H new ATOM 0 HD2 ARG W 553 7.799 -10.739 1.337 1.00 0.00 H new ATOM 0 HD3 ARG W 553 6.482 -10.470 0.212 1.00 0.00 H new ATOM 0 HE ARG W 553 5.740 -12.666 0.533 1.00 0.00 H new ATOM 0 HH11 ARG W 553 8.961 -12.207 1.902 1.00 0.00 H new ATOM 0 HH12 ARG W 553 8.945 -13.752 2.758 1.00 0.00 H new ATOM 0 HH21 ARG W 553 5.726 -14.650 1.637 1.00 0.00 H new ATOM 0 HH22 ARG W 553 7.121 -15.130 2.608 1.00 0.00 H new ATOM 499 N ARG W 554 8.261 -6.476 -1.676 1.00 0.00 N ATOM 500 CA ARG W 554 8.926 -5.179 -1.684 1.00 0.00 C ATOM 501 C ARG W 554 7.949 -4.056 -1.352 1.00 0.00 C ATOM 502 O ARG W 554 6.812 -4.305 -0.960 1.00 0.00 O ATOM 503 CB ARG W 554 9.567 -4.922 -3.047 1.00 0.00 C ATOM 504 CG ARG W 554 10.522 -6.019 -3.490 1.00 0.00 C ATOM 505 CD ARG W 554 11.160 -5.693 -4.831 1.00 0.00 C ATOM 506 NE ARG W 554 12.295 -4.786 -4.691 1.00 0.00 N ATOM 507 CZ ARG W 554 13.223 -4.621 -5.627 1.00 0.00 C ATOM 508 NH1 ARG W 554 13.154 -5.306 -6.760 1.00 0.00 N ATOM 509 NH2 ARG W 554 14.225 -3.773 -5.431 1.00 0.00 N ATOM 0 H ARG W 554 7.277 -6.450 -1.942 1.00 0.00 H new ATOM 0 HA ARG W 554 9.702 -5.196 -0.918 1.00 0.00 H new ATOM 0 HB2 ARG W 554 8.780 -4.814 -3.794 1.00 0.00 H new ATOM 0 HB3 ARG W 554 10.106 -3.975 -3.012 1.00 0.00 H new ATOM 0 HG2 ARG W 554 11.300 -6.151 -2.738 1.00 0.00 H new ATOM 0 HG3 ARG W 554 9.984 -6.964 -3.562 1.00 0.00 H new ATOM 0 HD2 ARG W 554 11.490 -6.615 -5.309 1.00 0.00 H new ATOM 0 HD3 ARG W 554 10.415 -5.243 -5.487 1.00 0.00 H new ATOM 0 HE ARG W 554 12.380 -4.250 -3.828 1.00 0.00 H new ATOM 0 HH11 ARG W 554 12.387 -5.961 -6.914 1.00 0.00 H new ATOM 0 HH12 ARG W 554 13.867 -5.178 -7.478 1.00 0.00 H new ATOM 0 HH21 ARG W 554 14.284 -3.246 -4.560 1.00 0.00 H new ATOM 0 HH22 ARG W 554 14.936 -3.648 -6.152 1.00 0.00 H new ATOM 523 N THR W 555 8.405 -2.817 -1.508 1.00 0.00 N ATOM 524 CA THR W 555 7.574 -1.654 -1.225 1.00 0.00 C ATOM 525 C THR W 555 7.815 -0.543 -2.240 1.00 0.00 C ATOM 526 O THR W 555 8.696 -0.648 -3.093 1.00 0.00 O ATOM 527 CB THR W 555 7.844 -1.102 0.187 1.00 0.00 C ATOM 528 OG1 THR W 555 9.240 -0.827 0.346 1.00 0.00 O ATOM 529 CG2 THR W 555 7.391 -2.090 1.252 1.00 0.00 C ATOM 0 H THR W 555 9.347 -2.593 -1.829 1.00 0.00 H new ATOM 0 HA THR W 555 6.538 -1.986 -1.290 1.00 0.00 H new ATOM 0 HB THR W 555 7.276 -0.179 0.307 1.00 0.00 H new ATOM 0 HG1 THR W 555 9.467 -0.827 1.299 1.00 0.00 H new ATOM 0 HG21 THR W 555 7.592 -1.677 2.240 1.00 0.00 H new ATOM 0 HG22 THR W 555 6.322 -2.274 1.146 1.00 0.00 H new ATOM 0 HG23 THR W 555 7.934 -3.028 1.133 1.00 0.00 H new ATOM 537 N THR W 556 7.028 0.523 -2.139 1.00 0.00 N ATOM 538 CA THR W 556 7.156 1.657 -3.046 1.00 0.00 C ATOM 539 C THR W 556 6.343 2.850 -2.558 1.00 0.00 C ATOM 540 O THR W 556 5.521 2.726 -1.649 1.00 0.00 O ATOM 541 CB THR W 556 6.701 1.298 -4.471 1.00 0.00 C ATOM 542 OG1 THR W 556 6.888 2.421 -5.342 1.00 0.00 O ATOM 543 CG2 THR W 556 5.240 0.878 -4.485 1.00 0.00 C ATOM 0 H THR W 556 6.295 0.625 -1.438 1.00 0.00 H new ATOM 0 HA THR W 556 8.214 1.920 -3.065 1.00 0.00 H new ATOM 0 HB THR W 556 7.305 0.461 -4.821 1.00 0.00 H new ATOM 0 HG1 THR W 556 6.598 2.184 -6.248 1.00 0.00 H new ATOM 0 HG21 THR W 556 4.943 0.629 -5.504 1.00 0.00 H new ATOM 0 HG22 THR W 556 5.106 0.006 -3.845 1.00 0.00 H new ATOM 0 HG23 THR W 556 4.622 1.697 -4.116 1.00 0.00 H new ATOM 551 N TRP W 557 6.578 4.004 -3.171 1.00 0.00 N ATOM 552 CA TRP W 557 5.870 5.225 -2.803 1.00 0.00 C ATOM 553 C TRP W 557 4.611 5.409 -3.642 1.00 0.00 C ATOM 554 O TRP W 557 4.104 6.522 -3.769 1.00 0.00 O ATOM 555 CB TRP W 557 6.772 6.443 -2.997 1.00 0.00 C ATOM 556 CG TRP W 557 7.988 6.433 -2.129 1.00 0.00 C ATOM 557 CD1 TRP W 557 9.284 6.581 -2.527 1.00 0.00 C ATOM 558 CD2 TRP W 557 8.016 6.272 -0.712 1.00 0.00 C ATOM 559 NE1 TRP W 557 10.119 6.523 -1.436 1.00 0.00 N ATOM 560 CE2 TRP W 557 9.362 6.334 -0.310 1.00 0.00 C ATOM 561 CE3 TRP W 557 7.029 6.085 0.253 1.00 0.00 C ATOM 562 CZ2 TRP W 557 9.745 6.213 1.024 1.00 0.00 C ATOM 563 CZ3 TRP W 557 7.409 5.964 1.578 1.00 0.00 C ATOM 564 CH2 TRP W 557 8.756 6.030 1.952 1.00 0.00 C ATOM 0 H TRP W 557 7.254 4.120 -3.926 1.00 0.00 H new ATOM 0 HA TRP W 557 5.588 5.134 -1.754 1.00 0.00 H new ATOM 0 HB2 TRP W 557 7.082 6.492 -4.041 1.00 0.00 H new ATOM 0 HB3 TRP W 557 6.197 7.346 -2.792 1.00 0.00 H new ATOM 0 HD1 TRP W 557 9.607 6.723 -3.548 1.00 0.00 H new ATOM 0 HE1 TRP W 557 11.135 6.607 -1.461 1.00 0.00 H new ATOM 0 HE3 TRP W 557 5.987 6.035 -0.028 1.00 0.00 H new ATOM 0 HZ2 TRP W 557 10.784 6.262 1.315 1.00 0.00 H new ATOM 0 HZ3 TRP W 557 6.654 5.816 2.336 1.00 0.00 H new ATOM 0 HH2 TRP W 557 9.020 5.935 2.995 1.00 0.00 H new ATOM 575 N ILE W 558 4.118 4.327 -4.228 1.00 0.00 N ATOM 576 CA ILE W 558 2.930 4.407 -5.066 1.00 0.00 C ATOM 577 C ILE W 558 1.925 3.309 -4.735 1.00 0.00 C ATOM 578 O ILE W 558 2.297 2.161 -4.487 1.00 0.00 O ATOM 579 CB ILE W 558 3.311 4.333 -6.555 1.00 0.00 C ATOM 580 CG1 ILE W 558 4.471 5.298 -6.838 1.00 0.00 C ATOM 581 CG2 ILE W 558 2.106 4.642 -7.435 1.00 0.00 C ATOM 582 CD1 ILE W 558 4.048 6.747 -6.986 1.00 0.00 C ATOM 0 H ILE W 558 4.517 3.392 -4.140 1.00 0.00 H new ATOM 0 HA ILE W 558 2.458 5.368 -4.862 1.00 0.00 H new ATOM 0 HB ILE W 558 3.637 3.320 -6.792 1.00 0.00 H new ATOM 0 HG12 ILE W 558 5.197 5.223 -6.029 1.00 0.00 H new ATOM 0 HG13 ILE W 558 4.977 4.983 -7.751 1.00 0.00 H new ATOM 0 HG21 ILE W 558 2.397 4.584 -8.484 1.00 0.00 H new ATOM 0 HG22 ILE W 558 1.316 3.918 -7.237 1.00 0.00 H new ATOM 0 HG23 ILE W 558 1.742 5.645 -7.214 1.00 0.00 H new ATOM 0 HD11 ILE W 558 4.925 7.364 -7.184 1.00 0.00 H new ATOM 0 HD12 ILE W 558 3.346 6.838 -7.814 1.00 0.00 H new ATOM 0 HD13 ILE W 558 3.569 7.082 -6.066 1.00 0.00 H new ATOM 594 N ASP W 559 0.648 3.680 -4.725 1.00 0.00 N ATOM 595 CA ASP W 559 -0.426 2.743 -4.415 1.00 0.00 C ATOM 596 C ASP W 559 -1.002 2.118 -5.687 1.00 0.00 C ATOM 597 O ASP W 559 -1.615 2.813 -6.496 1.00 0.00 O ATOM 598 CB ASP W 559 -1.539 3.465 -3.653 1.00 0.00 C ATOM 599 CG ASP W 559 -1.018 4.228 -2.451 1.00 0.00 C ATOM 600 OD1 ASP W 559 0.218 4.318 -2.295 1.00 0.00 O ATOM 601 OD2 ASP W 559 -1.846 4.737 -1.665 1.00 0.00 O ATOM 0 H ASP W 559 0.331 4.628 -4.929 1.00 0.00 H new ATOM 0 HA ASP W 559 -0.011 1.946 -3.798 1.00 0.00 H new ATOM 0 HB2 ASP W 559 -2.047 4.156 -4.326 1.00 0.00 H new ATOM 0 HB3 ASP W 559 -2.281 2.737 -3.324 1.00 0.00 H new ATOM 606 N PRO W 560 -0.826 0.797 -5.884 1.00 0.00 N ATOM 607 CA PRO W 560 -1.352 0.114 -7.066 1.00 0.00 C ATOM 608 C PRO W 560 -2.840 0.378 -7.253 1.00 0.00 C ATOM 609 O PRO W 560 -3.357 0.322 -8.367 1.00 0.00 O ATOM 610 CB PRO W 560 -1.105 -1.376 -6.790 1.00 0.00 C ATOM 611 CG PRO W 560 -0.678 -1.469 -5.362 1.00 0.00 C ATOM 612 CD PRO W 560 -0.119 -0.126 -4.986 1.00 0.00 C ATOM 0 HA PRO W 560 -0.870 0.463 -7.979 1.00 0.00 H new ATOM 0 HB2 PRO W 560 -2.009 -1.960 -6.965 1.00 0.00 H new ATOM 0 HB3 PRO W 560 -0.336 -1.773 -7.453 1.00 0.00 H new ATOM 0 HG2 PRO W 560 -1.522 -1.729 -4.723 1.00 0.00 H new ATOM 0 HG3 PRO W 560 0.072 -2.249 -5.233 1.00 0.00 H new ATOM 0 HD2 PRO W 560 -0.307 0.109 -3.938 1.00 0.00 H new ATOM 0 HD3 PRO W 560 0.960 -0.084 -5.134 1.00 0.00 H new ATOM 620 N ARG W 561 -3.519 0.674 -6.150 1.00 0.00 N ATOM 621 CA ARG W 561 -4.948 0.956 -6.183 1.00 0.00 C ATOM 622 C ARG W 561 -5.235 2.170 -7.060 1.00 0.00 C ATOM 623 O ARG W 561 -6.325 2.303 -7.615 1.00 0.00 O ATOM 624 CB ARG W 561 -5.474 1.200 -4.768 1.00 0.00 C ATOM 625 CG ARG W 561 -4.572 2.089 -3.929 1.00 0.00 C ATOM 626 CD ARG W 561 -5.369 2.887 -2.910 1.00 0.00 C ATOM 627 NE ARG W 561 -5.379 2.245 -1.601 1.00 0.00 N ATOM 628 CZ ARG W 561 -5.630 2.889 -0.466 1.00 0.00 C ATOM 629 NH1 ARG W 561 -5.890 4.190 -0.481 1.00 0.00 N ATOM 630 NH2 ARG W 561 -5.627 2.231 0.684 1.00 0.00 N ATOM 0 H ARG W 561 -3.101 0.725 -5.221 1.00 0.00 H new ATOM 0 HA ARG W 561 -5.458 0.090 -6.606 1.00 0.00 H new ATOM 0 HB2 ARG W 561 -6.463 1.655 -4.830 1.00 0.00 H new ATOM 0 HB3 ARG W 561 -5.596 0.241 -4.264 1.00 0.00 H new ATOM 0 HG2 ARG W 561 -3.832 1.476 -3.415 1.00 0.00 H new ATOM 0 HG3 ARG W 561 -4.025 2.771 -4.579 1.00 0.00 H new ATOM 0 HD2 ARG W 561 -4.945 3.887 -2.820 1.00 0.00 H new ATOM 0 HD3 ARG W 561 -6.393 3.006 -3.263 1.00 0.00 H new ATOM 0 HE ARG W 561 -5.182 1.245 -1.554 1.00 0.00 H new ATOM 0 HH11 ARG W 561 -5.898 4.698 -1.365 1.00 0.00 H new ATOM 0 HH12 ARG W 561 -6.082 4.682 0.392 1.00 0.00 H new ATOM 0 HH21 ARG W 561 -5.432 1.230 0.698 1.00 0.00 H new ATOM 0 HH22 ARG W 561 -5.820 2.726 1.555 1.00 0.00 H new ATOM 644 N ASN W 562 -4.248 3.052 -7.180 1.00 0.00 N ATOM 645 CA ASN W 562 -4.394 4.256 -7.992 1.00 0.00 C ATOM 646 C ASN W 562 -3.166 4.467 -8.871 1.00 0.00 C ATOM 647 O ASN W 562 -3.236 4.340 -10.094 1.00 0.00 O ATOM 648 CB ASN W 562 -4.613 5.487 -7.106 1.00 0.00 C ATOM 649 CG ASN W 562 -5.390 5.172 -5.842 1.00 0.00 C ATOM 650 OD1 ASN W 562 -6.442 4.534 -5.888 1.00 0.00 O ATOM 651 ND2 ASN W 562 -4.874 5.624 -4.705 1.00 0.00 N ATOM 0 H ASN W 562 -3.340 2.956 -6.726 1.00 0.00 H new ATOM 0 HA ASN W 562 -5.267 4.122 -8.631 1.00 0.00 H new ATOM 0 HB2 ASN W 562 -3.646 5.911 -6.836 1.00 0.00 H new ATOM 0 HB3 ASN W 562 -5.147 6.248 -7.675 1.00 0.00 H new ATOM 0 HD21 ASN W 562 -5.352 5.447 -3.822 1.00 0.00 H new ATOM 0 HD22 ASN W 562 -3.999 6.148 -4.715 1.00 0.00 H new ATOM 658 N GLY W 563 -2.042 4.792 -8.241 1.00 0.00 N ATOM 659 CA GLY W 563 -0.815 5.018 -8.980 1.00 0.00 C ATOM 660 C GLY W 563 -0.234 6.397 -8.731 1.00 0.00 C ATOM 661 O GLY W 563 0.273 7.039 -9.651 1.00 0.00 O ATOM 0 H GLY W 563 -1.960 4.903 -7.230 1.00 0.00 H new ATOM 0 HA2 GLY W 563 -0.081 4.262 -8.700 1.00 0.00 H new ATOM 0 HA3 GLY W 563 -1.008 4.895 -10.046 1.00 0.00 H new ATOM 727 N GLY P 228 14.314 6.752 1.509 1.00 0.00 N ATOM 728 CA GLY P 228 13.840 6.286 2.799 1.00 0.00 C ATOM 729 C GLY P 228 12.610 5.410 2.678 1.00 0.00 C ATOM 730 O GLY P 228 11.607 5.641 3.352 1.00 0.00 O ATOM 0 HA2 GLY P 228 14.634 5.727 3.295 1.00 0.00 H new ATOM 0 HA3 GLY P 228 13.611 7.144 3.431 1.00 0.00 H new ATOM 734 N LEU P 229 12.686 4.405 1.813 1.00 0.00 N ATOM 735 CA LEU P 229 11.568 3.492 1.600 1.00 0.00 C ATOM 736 C LEU P 229 11.895 2.096 2.124 1.00 0.00 C ATOM 737 O LEU P 229 12.379 1.244 1.379 1.00 0.00 O ATOM 738 CB LEU P 229 11.218 3.424 0.108 1.00 0.00 C ATOM 739 CG LEU P 229 10.225 2.328 -0.288 1.00 0.00 C ATOM 740 CD1 LEU P 229 8.804 2.867 -0.278 1.00 0.00 C ATOM 741 CD2 LEU P 229 10.572 1.767 -1.659 1.00 0.00 C ATOM 0 H LEU P 229 13.510 4.201 1.247 1.00 0.00 H new ATOM 0 HA LEU P 229 10.709 3.872 2.152 1.00 0.00 H new ATOM 0 HB2 LEU P 229 10.808 4.388 -0.195 1.00 0.00 H new ATOM 0 HB3 LEU P 229 12.139 3.277 -0.457 1.00 0.00 H new ATOM 0 HG LEU P 229 10.292 1.522 0.443 1.00 0.00 H new ATOM 0 HD11 LEU P 229 8.112 2.074 -0.562 1.00 0.00 H new ATOM 0 HD12 LEU P 229 8.557 3.223 0.722 1.00 0.00 H new ATOM 0 HD13 LEU P 229 8.722 3.691 -0.987 1.00 0.00 H new ATOM 0 HD21 LEU P 229 9.857 0.989 -1.926 1.00 0.00 H new ATOM 0 HD22 LEU P 229 10.532 2.566 -2.400 1.00 0.00 H new ATOM 0 HD23 LEU P 229 11.576 1.344 -1.635 1.00 0.00 H new ATOM 753 N PRO P 230 11.627 1.840 3.417 1.00 0.00 N ATOM 754 CA PRO P 230 11.890 0.534 4.028 1.00 0.00 C ATOM 755 C PRO P 230 11.280 -0.601 3.217 1.00 0.00 C ATOM 756 O PRO P 230 10.077 -0.853 3.288 1.00 0.00 O ATOM 757 CB PRO P 230 11.218 0.636 5.399 1.00 0.00 C ATOM 758 CG PRO P 230 11.191 2.094 5.702 1.00 0.00 C ATOM 759 CD PRO P 230 11.042 2.793 4.377 1.00 0.00 C ATOM 0 HA PRO P 230 12.956 0.312 4.084 1.00 0.00 H new ATOM 0 HB2 PRO P 230 10.212 0.218 5.378 1.00 0.00 H new ATOM 0 HB3 PRO P 230 11.777 0.085 6.155 1.00 0.00 H new ATOM 0 HG2 PRO P 230 10.363 2.339 6.367 1.00 0.00 H new ATOM 0 HG3 PRO P 230 12.106 2.404 6.206 1.00 0.00 H new ATOM 0 HD2 PRO P 230 9.997 3.002 4.149 1.00 0.00 H new ATOM 0 HD3 PRO P 230 11.568 3.748 4.366 1.00 0.00 H new ATOM 767 N SER P 231 12.115 -1.281 2.441 1.00 0.00 N ATOM 768 CA SER P 231 11.655 -2.384 1.610 1.00 0.00 C ATOM 769 C SER P 231 10.850 -3.385 2.427 1.00 0.00 C ATOM 770 O SER P 231 11.054 -3.529 3.632 1.00 0.00 O ATOM 771 CB SER P 231 12.842 -3.085 0.947 1.00 0.00 C ATOM 772 OG SER P 231 13.793 -3.502 1.912 1.00 0.00 O ATOM 0 H SER P 231 13.114 -1.087 2.371 1.00 0.00 H new ATOM 0 HA SER P 231 11.008 -1.973 0.835 1.00 0.00 H new ATOM 0 HB2 SER P 231 12.489 -3.948 0.383 1.00 0.00 H new ATOM 0 HB3 SER P 231 13.315 -2.410 0.234 1.00 0.00 H new ATOM 0 HG SER P 231 14.541 -3.949 1.463 1.00 0.00 H new