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 -109:sc= -0.789 (180deg=-2.47!) USER MOD Single : W 538 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : W 542 ASN : amide:sc= -0.147 K(o=-0.15,f=-1.1) USER MOD Single : W 545 THR OG1 : rot 180:sc= 0.0731 USER MOD Single : W 550 HIS : no HE2:sc= -0.917 X(o=-0.92,f=-1.2) USER MOD Single : W 552 SER OG : rot 180:sc= 0 USER MOD Single : W 555 THR OG1 : rot -169:sc= -5.5! USER MOD Single : W 556 THR OG1 : rot 180:sc= -0.438 USER MOD Single : W 562 ASN : amide:sc= -1.26 X(o=-1.3,f=-1.6) USER MOD ----------------------------------------------------------------- ATOM 127 N LEU W 531 -6.377 -2.215 -1.011 1.00 0.00 N ATOM 128 CA LEU W 531 -5.089 -2.801 -1.355 1.00 0.00 C ATOM 129 C LEU W 531 -5.283 -4.038 -2.233 1.00 0.00 C ATOM 130 O LEU W 531 -6.058 -4.930 -1.892 1.00 0.00 O ATOM 131 CB LEU W 531 -4.325 -3.175 -0.084 1.00 0.00 C ATOM 132 CG LEU W 531 -4.561 -2.246 1.108 1.00 0.00 C ATOM 133 CD1 LEU W 531 -3.806 -2.741 2.330 1.00 0.00 C ATOM 134 CD2 LEU W 531 -4.145 -0.823 0.761 1.00 0.00 C ATOM 0 HA LEU W 531 -4.510 -2.065 -1.913 1.00 0.00 H new ATOM 0 HB2 LEU W 531 -4.603 -4.189 0.204 1.00 0.00 H new ATOM 0 HB3 LEU W 531 -3.259 -3.189 -0.310 1.00 0.00 H new ATOM 0 HG LEU W 531 -5.626 -2.248 1.342 1.00 0.00 H new ATOM 0 HD11 LEU W 531 -3.987 -2.067 3.167 1.00 0.00 H new ATOM 0 HD12 LEU W 531 -4.150 -3.742 2.590 1.00 0.00 H new ATOM 0 HD13 LEU W 531 -2.739 -2.770 2.111 1.00 0.00 H new ATOM 0 HD21 LEU W 531 -4.319 -0.174 1.619 1.00 0.00 H new ATOM 0 HD22 LEU W 531 -3.086 -0.806 0.502 1.00 0.00 H new ATOM 0 HD23 LEU W 531 -4.732 -0.469 -0.087 1.00 0.00 H new ATOM 146 N PRO W 532 -4.599 -4.103 -3.388 1.00 0.00 N ATOM 147 CA PRO W 532 -4.721 -5.232 -4.313 1.00 0.00 C ATOM 148 C PRO W 532 -4.564 -6.592 -3.633 1.00 0.00 C ATOM 149 O PRO W 532 -4.486 -6.685 -2.407 1.00 0.00 O ATOM 150 CB PRO W 532 -3.598 -4.995 -5.317 1.00 0.00 C ATOM 151 CG PRO W 532 -3.405 -3.521 -5.312 1.00 0.00 C ATOM 152 CD PRO W 532 -3.669 -3.077 -3.897 1.00 0.00 C ATOM 0 HA PRO W 532 -5.713 -5.271 -4.763 1.00 0.00 H new ATOM 0 HB2 PRO W 532 -2.687 -5.516 -5.025 1.00 0.00 H new ATOM 0 HB3 PRO W 532 -3.868 -5.357 -6.309 1.00 0.00 H new ATOM 0 HG2 PRO W 532 -2.394 -3.258 -5.622 1.00 0.00 H new ATOM 0 HG3 PRO W 532 -4.088 -3.035 -6.008 1.00 0.00 H new ATOM 0 HD2 PRO W 532 -2.752 -3.039 -3.310 1.00 0.00 H new ATOM 0 HD3 PRO W 532 -4.111 -2.081 -3.864 1.00 0.00 H new ATOM 160 N PRO W 533 -4.551 -7.671 -4.433 1.00 0.00 N ATOM 161 CA PRO W 533 -4.449 -9.050 -3.929 1.00 0.00 C ATOM 162 C PRO W 533 -3.130 -9.399 -3.262 1.00 0.00 C ATOM 163 O PRO W 533 -3.015 -10.444 -2.621 1.00 0.00 O ATOM 164 CB PRO W 533 -4.603 -9.906 -5.184 1.00 0.00 C ATOM 165 CG PRO W 533 -5.200 -9.008 -6.211 1.00 0.00 C ATOM 166 CD PRO W 533 -4.681 -7.640 -5.899 1.00 0.00 C ATOM 0 HA PRO W 533 -5.197 -9.207 -3.152 1.00 0.00 H new ATOM 0 HB2 PRO W 533 -3.639 -10.293 -5.515 1.00 0.00 H new ATOM 0 HB3 PRO W 533 -5.245 -10.767 -4.995 1.00 0.00 H new ATOM 0 HG2 PRO W 533 -4.913 -9.316 -7.216 1.00 0.00 H new ATOM 0 HG3 PRO W 533 -6.289 -9.033 -6.169 1.00 0.00 H new ATOM 0 HD2 PRO W 533 -3.725 -7.448 -6.387 1.00 0.00 H new ATOM 0 HD3 PRO W 533 -5.369 -6.861 -6.228 1.00 0.00 H new ATOM 174 N ARG W 534 -2.136 -8.558 -3.423 1.00 0.00 N ATOM 175 CA ARG W 534 -0.833 -8.840 -2.835 1.00 0.00 C ATOM 176 C ARG W 534 -0.161 -7.580 -2.322 1.00 0.00 C ATOM 177 O ARG W 534 1.030 -7.370 -2.545 1.00 0.00 O ATOM 178 CB ARG W 534 0.070 -9.529 -3.859 1.00 0.00 C ATOM 179 CG ARG W 534 -0.330 -10.966 -4.156 1.00 0.00 C ATOM 180 CD ARG W 534 0.161 -11.916 -3.076 1.00 0.00 C ATOM 181 NE ARG W 534 -0.491 -13.220 -3.157 1.00 0.00 N ATOM 182 CZ ARG W 534 -0.250 -14.105 -4.118 1.00 0.00 C ATOM 183 NH1 ARG W 534 0.622 -13.823 -5.078 1.00 0.00 N ATOM 184 NH2 ARG W 534 -0.881 -15.271 -4.122 1.00 0.00 N ATOM 0 H ARG W 534 -2.194 -7.684 -3.946 1.00 0.00 H new ATOM 0 HA ARG W 534 -0.994 -9.503 -1.985 1.00 0.00 H new ATOM 0 HB2 ARG W 534 0.055 -8.957 -4.787 1.00 0.00 H new ATOM 0 HB3 ARG W 534 1.097 -9.515 -3.493 1.00 0.00 H new ATOM 0 HG2 ARG W 534 -1.415 -11.034 -4.236 1.00 0.00 H new ATOM 0 HG3 ARG W 534 0.080 -11.267 -5.120 1.00 0.00 H new ATOM 0 HD2 ARG W 534 1.240 -12.044 -3.168 1.00 0.00 H new ATOM 0 HD3 ARG W 534 -0.025 -11.478 -2.096 1.00 0.00 H new ATOM 0 HE ARG W 534 -1.169 -13.465 -2.436 1.00 0.00 H new ATOM 0 HH11 ARG W 534 1.108 -12.926 -5.078 1.00 0.00 H new ATOM 0 HH12 ARG W 534 0.806 -14.503 -5.815 1.00 0.00 H new ATOM 0 HH21 ARG W 534 -1.553 -15.490 -3.386 1.00 0.00 H new ATOM 0 HH22 ARG W 534 -0.695 -15.949 -4.861 1.00 0.00 H new ATOM 198 N TRP W 535 -0.924 -6.740 -1.641 1.00 0.00 N ATOM 199 CA TRP W 535 -0.365 -5.503 -1.114 1.00 0.00 C ATOM 200 C TRP W 535 -0.902 -5.163 0.270 1.00 0.00 C ATOM 201 O TRP W 535 -1.868 -5.759 0.746 1.00 0.00 O ATOM 202 CB TRP W 535 -0.642 -4.358 -2.078 1.00 0.00 C ATOM 203 CG TRP W 535 0.014 -4.551 -3.406 1.00 0.00 C ATOM 204 CD1 TRP W 535 -0.305 -5.486 -4.347 1.00 0.00 C ATOM 205 CD2 TRP W 535 1.109 -3.801 -3.937 1.00 0.00 C ATOM 206 NE1 TRP W 535 0.517 -5.357 -5.438 1.00 0.00 N ATOM 207 CE2 TRP W 535 1.395 -4.328 -5.211 1.00 0.00 C ATOM 208 CE3 TRP W 535 1.871 -2.730 -3.463 1.00 0.00 C ATOM 209 CZ2 TRP W 535 2.413 -3.818 -6.013 1.00 0.00 C ATOM 210 CZ3 TRP W 535 2.880 -2.227 -4.260 1.00 0.00 C ATOM 211 CH2 TRP W 535 3.144 -2.769 -5.522 1.00 0.00 C ATOM 0 H TRP W 535 -1.914 -6.886 -1.442 1.00 0.00 H new ATOM 0 HA TRP W 535 0.710 -5.650 -1.013 1.00 0.00 H new ATOM 0 HB2 TRP W 535 -1.718 -4.260 -2.220 1.00 0.00 H new ATOM 0 HB3 TRP W 535 -0.292 -3.425 -1.637 1.00 0.00 H new ATOM 0 HD1 TRP W 535 -1.090 -6.221 -4.248 1.00 0.00 H new ATOM 0 HE1 TRP W 535 0.481 -5.932 -6.280 1.00 0.00 H new ATOM 0 HE3 TRP W 535 1.674 -2.303 -2.491 1.00 0.00 H new ATOM 0 HZ2 TRP W 535 2.619 -4.235 -6.988 1.00 0.00 H new ATOM 0 HZ3 TRP W 535 3.476 -1.400 -3.903 1.00 0.00 H new ATOM 0 HH2 TRP W 535 3.940 -2.352 -6.121 1.00 0.00 H new ATOM 222 N SER W 536 -0.253 -4.194 0.909 1.00 0.00 N ATOM 223 CA SER W 536 -0.636 -3.749 2.241 1.00 0.00 C ATOM 224 C SER W 536 -0.374 -2.254 2.399 1.00 0.00 C ATOM 225 O SER W 536 -0.304 -1.523 1.411 1.00 0.00 O ATOM 226 CB SER W 536 0.139 -4.534 3.299 1.00 0.00 C ATOM 227 OG SER W 536 -0.733 -5.090 4.266 1.00 0.00 O ATOM 0 H SER W 536 0.549 -3.699 0.519 1.00 0.00 H new ATOM 0 HA SER W 536 -1.702 -3.931 2.376 1.00 0.00 H new ATOM 0 HB2 SER W 536 0.709 -5.330 2.820 1.00 0.00 H new ATOM 0 HB3 SER W 536 0.858 -3.877 3.789 1.00 0.00 H new ATOM 0 HG SER W 536 -0.211 -5.588 4.929 1.00 0.00 H new ATOM 233 N MET W 537 -0.227 -1.804 3.639 1.00 0.00 N ATOM 234 CA MET W 537 0.028 -0.397 3.910 1.00 0.00 C ATOM 235 C MET W 537 0.907 -0.231 5.145 1.00 0.00 C ATOM 236 O MET W 537 0.800 -0.996 6.103 1.00 0.00 O ATOM 237 CB MET W 537 -1.292 0.342 4.100 1.00 0.00 C ATOM 238 CG MET W 537 -2.083 0.509 2.813 1.00 0.00 C ATOM 239 SD MET W 537 -3.108 1.991 2.814 1.00 0.00 S ATOM 240 CE MET W 537 -4.573 1.389 3.651 1.00 0.00 C ATOM 0 H MET W 537 -0.280 -2.392 4.470 1.00 0.00 H new ATOM 0 HA MET W 537 0.557 0.028 3.057 1.00 0.00 H new ATOM 0 HB2 MET W 537 -1.901 -0.199 4.824 1.00 0.00 H new ATOM 0 HB3 MET W 537 -1.091 1.326 4.524 1.00 0.00 H new ATOM 0 HG2 MET W 537 -1.393 0.550 1.970 1.00 0.00 H new ATOM 0 HG3 MET W 537 -2.716 -0.366 2.664 1.00 0.00 H new ATOM 0 HE1 MET W 537 -5.392 1.306 2.937 1.00 0.00 H new ATOM 0 HE2 MET W 537 -4.368 0.410 4.084 1.00 0.00 H new ATOM 0 HE3 MET W 537 -4.851 2.085 4.443 1.00 0.00 H new ATOM 250 N GLN W 538 1.782 0.770 5.116 1.00 0.00 N ATOM 251 CA GLN W 538 2.682 1.030 6.233 1.00 0.00 C ATOM 252 C GLN W 538 3.322 2.409 6.114 1.00 0.00 C ATOM 253 O GLN W 538 3.812 2.788 5.049 1.00 0.00 O ATOM 254 CB GLN W 538 3.767 -0.047 6.294 1.00 0.00 C ATOM 255 CG GLN W 538 4.724 0.117 7.465 1.00 0.00 C ATOM 256 CD GLN W 538 4.276 -0.648 8.696 1.00 0.00 C ATOM 257 OE1 GLN W 538 3.406 -0.195 9.440 1.00 0.00 O ATOM 258 NE2 GLN W 538 4.869 -1.817 8.916 1.00 0.00 N ATOM 0 H GLN W 538 1.886 1.413 4.331 1.00 0.00 H new ATOM 0 HA GLN W 538 2.097 1.005 7.153 1.00 0.00 H new ATOM 0 HB2 GLN W 538 3.292 -1.026 6.358 1.00 0.00 H new ATOM 0 HB3 GLN W 538 4.337 -0.030 5.365 1.00 0.00 H new ATOM 0 HG2 GLN W 538 5.716 -0.226 7.170 1.00 0.00 H new ATOM 0 HG3 GLN W 538 4.813 1.175 7.712 1.00 0.00 H new ATOM 0 HE21 GLN W 538 5.585 -2.154 8.273 1.00 0.00 H new ATOM 0 HE22 GLN W 538 4.608 -2.377 9.728 1.00 0.00 H new ATOM 267 N VAL W 539 3.320 3.154 7.216 1.00 0.00 N ATOM 268 CA VAL W 539 3.907 4.491 7.239 1.00 0.00 C ATOM 269 C VAL W 539 5.416 4.413 7.434 1.00 0.00 C ATOM 270 O VAL W 539 5.904 3.649 8.268 1.00 0.00 O ATOM 271 CB VAL W 539 3.302 5.359 8.360 1.00 0.00 C ATOM 272 CG1 VAL W 539 3.552 6.834 8.086 1.00 0.00 C ATOM 273 CG2 VAL W 539 1.813 5.083 8.513 1.00 0.00 C ATOM 0 H VAL W 539 2.919 2.855 8.105 1.00 0.00 H new ATOM 0 HA VAL W 539 3.683 4.953 6.278 1.00 0.00 H new ATOM 0 HB VAL W 539 3.792 5.097 9.298 1.00 0.00 H new ATOM 0 HG11 VAL W 539 3.118 7.432 8.888 1.00 0.00 H new ATOM 0 HG12 VAL W 539 4.625 7.018 8.036 1.00 0.00 H new ATOM 0 HG13 VAL W 539 3.092 7.111 7.137 1.00 0.00 H new ATOM 0 HG21 VAL W 539 1.407 5.707 9.310 1.00 0.00 H new ATOM 0 HG22 VAL W 539 1.303 5.312 7.577 1.00 0.00 H new ATOM 0 HG23 VAL W 539 1.661 4.033 8.762 1.00 0.00 H new ATOM 283 N ALA W 540 6.150 5.199 6.657 1.00 0.00 N ATOM 284 CA ALA W 540 7.605 5.209 6.741 1.00 0.00 C ATOM 285 C ALA W 540 8.115 6.504 7.368 1.00 0.00 C ATOM 286 O ALA W 540 7.421 7.520 7.364 1.00 0.00 O ATOM 287 CB ALA W 540 8.209 5.014 5.358 1.00 0.00 C ATOM 0 H ALA W 540 5.762 5.837 5.962 1.00 0.00 H new ATOM 0 HA ALA W 540 7.914 4.384 7.383 1.00 0.00 H new ATOM 0 HB1 ALA W 540 9.296 5.023 5.431 1.00 0.00 H new ATOM 0 HB2 ALA W 540 7.881 4.058 4.949 1.00 0.00 H new ATOM 0 HB3 ALA W 540 7.883 5.821 4.702 1.00 0.00 H new ATOM 293 N PRO W 541 9.347 6.486 7.908 1.00 0.00 N ATOM 294 CA PRO W 541 9.951 7.668 8.531 1.00 0.00 C ATOM 295 C PRO W 541 10.195 8.779 7.519 1.00 0.00 C ATOM 296 O PRO W 541 10.308 9.950 7.881 1.00 0.00 O ATOM 297 CB PRO W 541 11.280 7.146 9.087 1.00 0.00 C ATOM 298 CG PRO W 541 11.579 5.930 8.282 1.00 0.00 C ATOM 299 CD PRO W 541 10.247 5.322 7.943 1.00 0.00 C ATOM 0 HA PRO W 541 9.306 8.105 9.293 1.00 0.00 H new ATOM 0 HB2 PRO W 541 12.070 7.890 8.987 1.00 0.00 H new ATOM 0 HB3 PRO W 541 11.199 6.908 10.148 1.00 0.00 H new ATOM 0 HG2 PRO W 541 12.133 6.186 7.379 1.00 0.00 H new ATOM 0 HG3 PRO W 541 12.196 5.230 8.846 1.00 0.00 H new ATOM 0 HD2 PRO W 541 10.273 4.804 6.984 1.00 0.00 H new ATOM 0 HD3 PRO W 541 9.935 4.593 8.691 1.00 0.00 H new ATOM 307 N ASN W 542 10.271 8.402 6.246 1.00 0.00 N ATOM 308 CA ASN W 542 10.496 9.362 5.173 1.00 0.00 C ATOM 309 C ASN W 542 9.534 10.539 5.288 1.00 0.00 C ATOM 310 O ASN W 542 9.927 11.694 5.125 1.00 0.00 O ATOM 311 CB ASN W 542 10.325 8.680 3.814 1.00 0.00 C ATOM 312 CG ASN W 542 10.864 9.516 2.672 1.00 0.00 C ATOM 313 OD1 ASN W 542 11.775 10.324 2.853 1.00 0.00 O ATOM 314 ND2 ASN W 542 10.299 9.329 1.485 1.00 0.00 N ATOM 0 H ASN W 542 10.180 7.436 5.933 1.00 0.00 H new ATOM 0 HA ASN W 542 11.515 9.739 5.260 1.00 0.00 H new ATOM 0 HB2 ASN W 542 10.836 7.717 3.828 1.00 0.00 H new ATOM 0 HB3 ASN W 542 9.268 8.477 3.644 1.00 0.00 H new ATOM 0 HD21 ASN W 542 10.618 9.866 0.678 1.00 0.00 H new ATOM 0 HD22 ASN W 542 9.546 8.649 1.380 1.00 0.00 H new ATOM 321 N GLY W 543 8.271 10.235 5.571 1.00 0.00 N ATOM 322 CA GLY W 543 7.271 11.277 5.703 1.00 0.00 C ATOM 323 C GLY W 543 5.956 10.913 5.041 1.00 0.00 C ATOM 324 O GLY W 543 4.938 11.562 5.278 1.00 0.00 O ATOM 0 H GLY W 543 7.923 9.286 5.711 1.00 0.00 H new ATOM 0 HA2 GLY W 543 7.098 11.477 6.760 1.00 0.00 H new ATOM 0 HA3 GLY W 543 7.652 12.198 5.263 1.00 0.00 H new ATOM 328 N ARG W 544 5.974 9.874 4.208 1.00 0.00 N ATOM 329 CA ARG W 544 4.768 9.438 3.517 1.00 0.00 C ATOM 330 C ARG W 544 4.572 7.934 3.644 1.00 0.00 C ATOM 331 O ARG W 544 5.525 7.187 3.870 1.00 0.00 O ATOM 332 CB ARG W 544 4.828 9.835 2.040 1.00 0.00 C ATOM 333 CG ARG W 544 5.830 9.027 1.233 1.00 0.00 C ATOM 334 CD ARG W 544 7.033 9.867 0.837 1.00 0.00 C ATOM 335 NE ARG W 544 6.653 11.020 0.023 1.00 0.00 N ATOM 336 CZ ARG W 544 7.517 11.933 -0.409 1.00 0.00 C ATOM 337 NH1 ARG W 544 8.804 11.825 -0.111 1.00 0.00 N ATOM 338 NH2 ARG W 544 7.095 12.955 -1.141 1.00 0.00 N ATOM 0 H ARG W 544 6.806 9.323 3.998 1.00 0.00 H new ATOM 0 HA ARG W 544 3.918 9.933 3.986 1.00 0.00 H new ATOM 0 HB2 ARG W 544 3.838 9.715 1.600 1.00 0.00 H new ATOM 0 HB3 ARG W 544 5.083 10.892 1.967 1.00 0.00 H new ATOM 0 HG2 ARG W 544 6.161 8.168 1.817 1.00 0.00 H new ATOM 0 HG3 ARG W 544 5.347 8.636 0.337 1.00 0.00 H new ATOM 0 HD2 ARG W 544 7.546 10.211 1.735 1.00 0.00 H new ATOM 0 HD3 ARG W 544 7.740 9.249 0.283 1.00 0.00 H new ATOM 0 HE ARG W 544 5.670 11.130 -0.227 1.00 0.00 H new ATOM 0 HH11 ARG W 544 9.133 11.040 0.451 1.00 0.00 H new ATOM 0 HH12 ARG W 544 9.465 12.527 -0.444 1.00 0.00 H new ATOM 0 HH21 ARG W 544 6.106 13.042 -1.374 1.00 0.00 H new ATOM 0 HH22 ARG W 544 7.760 13.655 -1.471 1.00 0.00 H new ATOM 352 N THR W 545 3.329 7.497 3.485 1.00 0.00 N ATOM 353 CA THR W 545 3.002 6.083 3.568 1.00 0.00 C ATOM 354 C THR W 545 3.365 5.384 2.272 1.00 0.00 C ATOM 355 O THR W 545 3.270 5.969 1.193 1.00 0.00 O ATOM 356 CB THR W 545 1.508 5.855 3.850 1.00 0.00 C ATOM 357 OG1 THR W 545 0.741 6.962 3.362 1.00 0.00 O ATOM 358 CG2 THR W 545 1.258 5.674 5.339 1.00 0.00 C ATOM 0 H THR W 545 2.531 8.104 3.298 1.00 0.00 H new ATOM 0 HA THR W 545 3.579 5.670 4.396 1.00 0.00 H new ATOM 0 HB THR W 545 1.200 4.946 3.334 1.00 0.00 H new ATOM 0 HG1 THR W 545 -0.209 6.807 3.544 1.00 0.00 H new ATOM 0 HG21 THR W 545 0.194 5.514 5.512 1.00 0.00 H new ATOM 0 HG22 THR W 545 1.818 4.811 5.700 1.00 0.00 H new ATOM 0 HG23 THR W 545 1.583 6.567 5.874 1.00 0.00 H new ATOM 366 N PHE W 546 3.786 4.135 2.376 1.00 0.00 N ATOM 367 CA PHE W 546 4.164 3.375 1.201 1.00 0.00 C ATOM 368 C PHE W 546 3.274 2.153 1.022 1.00 0.00 C ATOM 369 O PHE W 546 2.447 1.839 1.879 1.00 0.00 O ATOM 370 CB PHE W 546 5.626 2.952 1.296 1.00 0.00 C ATOM 371 CG PHE W 546 5.991 2.327 2.611 1.00 0.00 C ATOM 372 CD1 PHE W 546 6.198 3.113 3.734 1.00 0.00 C ATOM 373 CD2 PHE W 546 6.130 0.953 2.721 1.00 0.00 C ATOM 374 CE1 PHE W 546 6.539 2.534 4.943 1.00 0.00 C ATOM 375 CE2 PHE W 546 6.471 0.372 3.927 1.00 0.00 C ATOM 376 CZ PHE W 546 6.676 1.163 5.039 1.00 0.00 C ATOM 0 H PHE W 546 3.874 3.630 3.258 1.00 0.00 H new ATOM 0 HA PHE W 546 4.033 4.016 0.329 1.00 0.00 H new ATOM 0 HB2 PHE W 546 5.843 2.245 0.495 1.00 0.00 H new ATOM 0 HB3 PHE W 546 6.258 3.824 1.131 1.00 0.00 H new ATOM 0 HD1 PHE W 546 6.092 4.186 3.664 1.00 0.00 H new ATOM 0 HD2 PHE W 546 5.970 0.329 1.854 1.00 0.00 H new ATOM 0 HE1 PHE W 546 6.698 3.154 5.813 1.00 0.00 H new ATOM 0 HE2 PHE W 546 6.577 -0.700 4.000 1.00 0.00 H new ATOM 0 HZ PHE W 546 6.943 0.711 5.983 1.00 0.00 H new ATOM 386 N PHE W 547 3.450 1.470 -0.101 1.00 0.00 N ATOM 387 CA PHE W 547 2.665 0.281 -0.404 1.00 0.00 C ATOM 388 C PHE W 547 3.544 -0.948 -0.489 1.00 0.00 C ATOM 389 O PHE W 547 4.538 -0.974 -1.215 1.00 0.00 O ATOM 390 CB PHE W 547 1.899 0.461 -1.713 1.00 0.00 C ATOM 391 CG PHE W 547 0.418 0.618 -1.520 1.00 0.00 C ATOM 392 CD1 PHE W 547 -0.115 1.828 -1.104 1.00 0.00 C ATOM 393 CD2 PHE W 547 -0.441 -0.443 -1.755 1.00 0.00 C ATOM 394 CE1 PHE W 547 -1.478 1.975 -0.925 1.00 0.00 C ATOM 395 CE2 PHE W 547 -1.804 -0.302 -1.578 1.00 0.00 C ATOM 396 CZ PHE W 547 -2.323 0.909 -1.163 1.00 0.00 C ATOM 0 H PHE W 547 4.131 1.720 -0.818 1.00 0.00 H new ATOM 0 HA PHE W 547 1.952 0.140 0.409 1.00 0.00 H new ATOM 0 HB2 PHE W 547 2.285 1.337 -2.234 1.00 0.00 H new ATOM 0 HB3 PHE W 547 2.085 -0.399 -2.356 1.00 0.00 H new ATOM 0 HD1 PHE W 547 0.542 2.665 -0.918 1.00 0.00 H new ATOM 0 HD2 PHE W 547 -0.041 -1.392 -2.080 1.00 0.00 H new ATOM 0 HE1 PHE W 547 -1.881 2.922 -0.599 1.00 0.00 H new ATOM 0 HE2 PHE W 547 -2.463 -1.137 -1.764 1.00 0.00 H new ATOM 0 HZ PHE W 547 -3.388 1.022 -1.025 1.00 0.00 H new ATOM 406 N ILE W 548 3.163 -1.966 0.259 1.00 0.00 N ATOM 407 CA ILE W 548 3.898 -3.211 0.279 1.00 0.00 C ATOM 408 C ILE W 548 3.414 -4.132 -0.832 1.00 0.00 C ATOM 409 O ILE W 548 2.236 -4.134 -1.184 1.00 0.00 O ATOM 410 CB ILE W 548 3.764 -3.904 1.649 1.00 0.00 C ATOM 411 CG1 ILE W 548 4.414 -3.036 2.727 1.00 0.00 C ATOM 412 CG2 ILE W 548 4.394 -5.290 1.629 1.00 0.00 C ATOM 413 CD1 ILE W 548 3.444 -2.546 3.779 1.00 0.00 C ATOM 0 H ILE W 548 2.342 -1.952 0.864 1.00 0.00 H new ATOM 0 HA ILE W 548 4.952 -2.988 0.111 1.00 0.00 H new ATOM 0 HB ILE W 548 2.705 -4.026 1.875 1.00 0.00 H new ATOM 0 HG12 ILE W 548 5.205 -3.607 3.213 1.00 0.00 H new ATOM 0 HG13 ILE W 548 4.887 -2.176 2.253 1.00 0.00 H new ATOM 0 HG21 ILE W 548 4.284 -5.754 2.609 1.00 0.00 H new ATOM 0 HG22 ILE W 548 3.897 -5.905 0.879 1.00 0.00 H new ATOM 0 HG23 ILE W 548 5.453 -5.205 1.385 1.00 0.00 H new ATOM 0 HD11 ILE W 548 3.977 -1.937 4.510 1.00 0.00 H new ATOM 0 HD12 ILE W 548 2.666 -1.947 3.306 1.00 0.00 H new ATOM 0 HD13 ILE W 548 2.989 -3.400 4.281 1.00 0.00 H new ATOM 425 N ASP W 549 4.338 -4.897 -1.382 1.00 0.00 N ATOM 426 CA ASP W 549 4.030 -5.822 -2.465 1.00 0.00 C ATOM 427 C ASP W 549 4.421 -7.248 -2.092 1.00 0.00 C ATOM 428 O ASP W 549 5.604 -7.580 -2.014 1.00 0.00 O ATOM 429 CB ASP W 549 4.758 -5.393 -3.740 1.00 0.00 C ATOM 430 CG ASP W 549 4.567 -6.377 -4.878 1.00 0.00 C ATOM 431 OD1 ASP W 549 3.434 -6.475 -5.394 1.00 0.00 O ATOM 432 OD2 ASP W 549 5.551 -7.049 -5.251 1.00 0.00 O ATOM 0 H ASP W 549 5.317 -4.898 -1.096 1.00 0.00 H new ATOM 0 HA ASP W 549 2.955 -5.799 -2.641 1.00 0.00 H new ATOM 0 HB2 ASP W 549 4.397 -4.412 -4.048 1.00 0.00 H new ATOM 0 HB3 ASP W 549 5.822 -5.289 -3.529 1.00 0.00 H new ATOM 437 N HIS W 550 3.418 -8.090 -1.861 1.00 0.00 N ATOM 438 CA HIS W 550 3.655 -9.481 -1.494 1.00 0.00 C ATOM 439 C HIS W 550 4.140 -10.287 -2.694 1.00 0.00 C ATOM 440 O HIS W 550 4.926 -11.224 -2.547 1.00 0.00 O ATOM 441 CB HIS W 550 2.377 -10.105 -0.929 1.00 0.00 C ATOM 442 CG HIS W 550 1.867 -9.415 0.298 1.00 0.00 C ATOM 443 ND1 HIS W 550 1.388 -10.125 1.373 1.00 0.00 N ATOM 444 CD2 HIS W 550 1.783 -8.090 0.569 1.00 0.00 C ATOM 445 CE1 HIS W 550 1.024 -9.224 2.268 1.00 0.00 C ATOM 446 NE2 HIS W 550 1.245 -7.977 1.826 1.00 0.00 N ATOM 0 H HIS W 550 2.433 -7.832 -1.922 1.00 0.00 H new ATOM 0 HA HIS W 550 4.431 -9.501 -0.729 1.00 0.00 H new ATOM 0 HB2 HIS W 550 1.603 -10.085 -1.696 1.00 0.00 H new ATOM 0 HB3 HIS W 550 2.566 -11.153 -0.695 1.00 0.00 H new ATOM 0 HD1 HIS W 550 1.326 -11.139 1.462 1.00 0.00 H new ATOM 0 HD2 HIS W 550 2.082 -7.280 -0.079 1.00 0.00 H new ATOM 0 HE1 HIS W 550 0.602 -9.461 3.233 1.00 0.00 H new ATOM 454 N ALA W 551 3.670 -9.918 -3.882 1.00 0.00 N ATOM 455 CA ALA W 551 4.060 -10.609 -5.106 1.00 0.00 C ATOM 456 C ALA W 551 5.575 -10.752 -5.194 1.00 0.00 C ATOM 457 O ALA W 551 6.093 -11.834 -5.472 1.00 0.00 O ATOM 458 CB ALA W 551 3.526 -9.870 -6.324 1.00 0.00 C ATOM 0 H ALA W 551 3.019 -9.145 -4.023 1.00 0.00 H new ATOM 0 HA ALA W 551 3.626 -11.609 -5.084 1.00 0.00 H new ATOM 0 HB1 ALA W 551 3.825 -10.398 -7.230 1.00 0.00 H new ATOM 0 HB2 ALA W 551 2.438 -9.824 -6.273 1.00 0.00 H new ATOM 0 HB3 ALA W 551 3.932 -8.858 -6.343 1.00 0.00 H new ATOM 464 N SER W 552 6.279 -9.651 -4.954 1.00 0.00 N ATOM 465 CA SER W 552 7.737 -9.648 -5.003 1.00 0.00 C ATOM 466 C SER W 552 8.347 -9.399 -3.621 1.00 0.00 C ATOM 467 O SER W 552 9.569 -9.397 -3.469 1.00 0.00 O ATOM 468 CB SER W 552 8.230 -8.581 -5.982 1.00 0.00 C ATOM 469 OG SER W 552 9.175 -9.119 -6.889 1.00 0.00 O ATOM 0 H SER W 552 5.863 -8.748 -4.723 1.00 0.00 H new ATOM 0 HA SER W 552 8.057 -10.633 -5.343 1.00 0.00 H new ATOM 0 HB2 SER W 552 7.384 -8.171 -6.534 1.00 0.00 H new ATOM 0 HB3 SER W 552 8.680 -7.756 -5.430 1.00 0.00 H new ATOM 0 HG SER W 552 9.473 -8.418 -7.505 1.00 0.00 H new ATOM 475 N ARG W 553 7.498 -9.187 -2.615 1.00 0.00 N ATOM 476 CA ARG W 553 7.973 -8.936 -1.259 1.00 0.00 C ATOM 477 C ARG W 553 8.790 -7.651 -1.198 1.00 0.00 C ATOM 478 O ARG W 553 9.980 -7.678 -0.884 1.00 0.00 O ATOM 479 CB ARG W 553 8.820 -10.109 -0.763 1.00 0.00 C ATOM 480 CG ARG W 553 8.034 -11.396 -0.577 1.00 0.00 C ATOM 481 CD ARG W 553 6.821 -11.184 0.313 1.00 0.00 C ATOM 482 NE ARG W 553 6.615 -12.301 1.232 1.00 0.00 N ATOM 483 CZ ARG W 553 5.450 -12.571 1.813 1.00 0.00 C ATOM 484 NH1 ARG W 553 4.394 -11.804 1.575 1.00 0.00 N ATOM 485 NH2 ARG W 553 5.340 -13.605 2.635 1.00 0.00 N ATOM 0 H ARG W 553 6.483 -9.184 -2.715 1.00 0.00 H new ATOM 0 HA ARG W 553 7.101 -8.827 -0.614 1.00 0.00 H new ATOM 0 HB2 ARG W 553 9.628 -10.287 -1.472 1.00 0.00 H new ATOM 0 HB3 ARG W 553 9.282 -9.836 0.186 1.00 0.00 H new ATOM 0 HG2 ARG W 553 7.713 -11.771 -1.549 1.00 0.00 H new ATOM 0 HG3 ARG W 553 8.679 -12.158 -0.139 1.00 0.00 H new ATOM 0 HD2 ARG W 553 6.946 -10.264 0.883 1.00 0.00 H new ATOM 0 HD3 ARG W 553 5.934 -11.056 -0.307 1.00 0.00 H new ATOM 0 HE ARG W 553 7.409 -12.907 1.439 1.00 0.00 H new ATOM 0 HH11 ARG W 553 4.475 -11.006 0.945 1.00 0.00 H new ATOM 0 HH12 ARG W 553 3.501 -12.013 2.022 1.00 0.00 H new ATOM 0 HH21 ARG W 553 6.150 -14.196 2.823 1.00 0.00 H new ATOM 0 HH22 ARG W 553 4.445 -13.810 3.080 1.00 0.00 H new ATOM 499 N ARG W 554 8.151 -6.526 -1.506 1.00 0.00 N ATOM 500 CA ARG W 554 8.836 -5.239 -1.487 1.00 0.00 C ATOM 501 C ARG W 554 7.874 -4.105 -1.148 1.00 0.00 C ATOM 502 O ARG W 554 6.750 -4.338 -0.709 1.00 0.00 O ATOM 503 CB ARG W 554 9.494 -4.975 -2.840 1.00 0.00 C ATOM 504 CG ARG W 554 10.257 -6.169 -3.388 1.00 0.00 C ATOM 505 CD ARG W 554 10.882 -5.857 -4.738 1.00 0.00 C ATOM 506 NE ARG W 554 12.221 -5.292 -4.602 1.00 0.00 N ATOM 507 CZ ARG W 554 12.906 -4.771 -5.614 1.00 0.00 C ATOM 508 NH1 ARG W 554 12.378 -4.746 -6.830 1.00 0.00 N ATOM 509 NH2 ARG W 554 14.118 -4.274 -5.409 1.00 0.00 N ATOM 0 H ARG W 554 7.167 -6.480 -1.770 1.00 0.00 H new ATOM 0 HA ARG W 554 9.602 -5.278 -0.713 1.00 0.00 H new ATOM 0 HB2 ARG W 554 8.727 -4.684 -3.557 1.00 0.00 H new ATOM 0 HB3 ARG W 554 10.177 -4.131 -2.744 1.00 0.00 H new ATOM 0 HG2 ARG W 554 11.036 -6.459 -2.683 1.00 0.00 H new ATOM 0 HG3 ARG W 554 9.583 -7.020 -3.486 1.00 0.00 H new ATOM 0 HD2 ARG W 554 10.932 -6.768 -5.334 1.00 0.00 H new ATOM 0 HD3 ARG W 554 10.246 -5.156 -5.279 1.00 0.00 H new ATOM 0 HE ARG W 554 12.655 -5.298 -3.679 1.00 0.00 H new ATOM 0 HH11 ARG W 554 11.445 -5.127 -6.989 1.00 0.00 H new ATOM 0 HH12 ARG W 554 12.905 -4.346 -7.607 1.00 0.00 H new ATOM 0 HH21 ARG W 554 14.525 -4.292 -4.474 1.00 0.00 H new ATOM 0 HH22 ARG W 554 14.643 -3.874 -6.186 1.00 0.00 H new ATOM 523 N THR W 555 8.329 -2.873 -1.354 1.00 0.00 N ATOM 524 CA THR W 555 7.514 -1.698 -1.072 1.00 0.00 C ATOM 525 C THR W 555 7.711 -0.626 -2.140 1.00 0.00 C ATOM 526 O THR W 555 8.525 -0.785 -3.049 1.00 0.00 O ATOM 527 CB THR W 555 7.852 -1.100 0.307 1.00 0.00 C ATOM 528 OG1 THR W 555 9.261 -0.864 0.404 1.00 0.00 O ATOM 529 CG2 THR W 555 7.414 -2.033 1.426 1.00 0.00 C ATOM 0 H THR W 555 9.259 -2.663 -1.716 1.00 0.00 H new ATOM 0 HA THR W 555 6.474 -2.024 -1.074 1.00 0.00 H new ATOM 0 HB THR W 555 7.315 -0.157 0.410 1.00 0.00 H new ATOM 0 HG1 THR W 555 9.494 -0.650 1.332 1.00 0.00 H new ATOM 0 HG21 THR W 555 7.664 -1.588 2.389 1.00 0.00 H new ATOM 0 HG22 THR W 555 6.337 -2.191 1.367 1.00 0.00 H new ATOM 0 HG23 THR W 555 7.927 -2.989 1.324 1.00 0.00 H new ATOM 537 N THR W 556 6.962 0.466 -2.024 1.00 0.00 N ATOM 538 CA THR W 556 7.057 1.563 -2.980 1.00 0.00 C ATOM 539 C THR W 556 6.281 2.787 -2.503 1.00 0.00 C ATOM 540 O THR W 556 5.470 2.700 -1.581 1.00 0.00 O ATOM 541 CB THR W 556 6.526 1.149 -4.365 1.00 0.00 C ATOM 542 OG1 THR W 556 6.222 2.313 -5.141 1.00 0.00 O ATOM 543 CG2 THR W 556 5.282 0.285 -4.229 1.00 0.00 C ATOM 0 H THR W 556 6.283 0.615 -1.278 1.00 0.00 H new ATOM 0 HA THR W 556 8.115 1.815 -3.059 1.00 0.00 H new ATOM 0 HB THR W 556 7.299 0.569 -4.869 1.00 0.00 H new ATOM 0 HG1 THR W 556 5.887 2.041 -6.021 1.00 0.00 H new ATOM 0 HG21 THR W 556 4.924 0.004 -5.219 1.00 0.00 H new ATOM 0 HG22 THR W 556 5.524 -0.614 -3.662 1.00 0.00 H new ATOM 0 HG23 THR W 556 4.505 0.845 -3.708 1.00 0.00 H new ATOM 551 N TRP W 557 6.535 3.924 -3.142 1.00 0.00 N ATOM 552 CA TRP W 557 5.862 5.170 -2.788 1.00 0.00 C ATOM 553 C TRP W 557 4.602 5.375 -3.621 1.00 0.00 C ATOM 554 O TRP W 557 4.112 6.496 -3.750 1.00 0.00 O ATOM 555 CB TRP W 557 6.799 6.354 -3.003 1.00 0.00 C ATOM 556 CG TRP W 557 7.965 6.370 -2.070 1.00 0.00 C ATOM 557 CD1 TRP W 557 9.279 6.501 -2.405 1.00 0.00 C ATOM 558 CD2 TRP W 557 7.921 6.249 -0.647 1.00 0.00 C ATOM 559 NE1 TRP W 557 10.058 6.475 -1.274 1.00 0.00 N ATOM 560 CE2 TRP W 557 9.246 6.320 -0.181 1.00 0.00 C ATOM 561 CE3 TRP W 557 6.888 6.090 0.276 1.00 0.00 C ATOM 562 CZ2 TRP W 557 9.564 6.237 1.172 1.00 0.00 C ATOM 563 CZ3 TRP W 557 7.203 6.007 1.619 1.00 0.00 C ATOM 564 CH2 TRP W 557 8.532 6.082 2.056 1.00 0.00 C ATOM 0 H TRP W 557 7.203 4.009 -3.909 1.00 0.00 H new ATOM 0 HA TRP W 557 5.581 5.105 -1.737 1.00 0.00 H new ATOM 0 HB2 TRP W 557 7.166 6.335 -4.029 1.00 0.00 H new ATOM 0 HB3 TRP W 557 6.235 7.279 -2.883 1.00 0.00 H new ATOM 0 HD1 TRP W 557 9.653 6.609 -3.412 1.00 0.00 H new ATOM 0 HE1 TRP W 557 11.074 6.558 -1.251 1.00 0.00 H new ATOM 0 HE3 TRP W 557 5.861 6.033 -0.053 1.00 0.00 H new ATOM 0 HZ2 TRP W 557 10.588 6.293 1.511 1.00 0.00 H new ATOM 0 HZ3 TRP W 557 6.412 5.882 2.343 1.00 0.00 H new ATOM 0 HH2 TRP W 557 8.746 6.016 3.113 1.00 0.00 H new ATOM 575 N ILE W 558 4.092 4.297 -4.200 1.00 0.00 N ATOM 576 CA ILE W 558 2.903 4.381 -5.033 1.00 0.00 C ATOM 577 C ILE W 558 1.888 3.303 -4.674 1.00 0.00 C ATOM 578 O ILE W 558 2.251 2.213 -4.232 1.00 0.00 O ATOM 579 CB ILE W 558 3.273 4.259 -6.520 1.00 0.00 C ATOM 580 CG1 ILE W 558 4.467 5.171 -6.835 1.00 0.00 C ATOM 581 CG2 ILE W 558 2.075 4.593 -7.401 1.00 0.00 C ATOM 582 CD1 ILE W 558 4.100 6.631 -7.004 1.00 0.00 C ATOM 0 H ILE W 558 4.481 3.359 -4.108 1.00 0.00 H new ATOM 0 HA ILE W 558 2.451 5.356 -4.850 1.00 0.00 H new ATOM 0 HB ILE W 558 3.560 3.229 -6.732 1.00 0.00 H new ATOM 0 HG12 ILE W 558 5.200 5.082 -6.034 1.00 0.00 H new ATOM 0 HG13 ILE W 558 4.948 4.820 -7.748 1.00 0.00 H new ATOM 0 HG21 ILE W 558 2.358 4.501 -8.450 1.00 0.00 H new ATOM 0 HG22 ILE W 558 1.260 3.903 -7.183 1.00 0.00 H new ATOM 0 HG23 ILE W 558 1.750 5.614 -7.201 1.00 0.00 H new ATOM 0 HD11 ILE W 558 4.998 7.209 -7.224 1.00 0.00 H new ATOM 0 HD12 ILE W 558 3.391 6.735 -7.825 1.00 0.00 H new ATOM 0 HD13 ILE W 558 3.647 7.001 -6.084 1.00 0.00 H new ATOM 594 N ASP W 559 0.612 3.620 -4.865 1.00 0.00 N ATOM 595 CA ASP W 559 -0.463 2.685 -4.560 1.00 0.00 C ATOM 596 C ASP W 559 -1.037 2.079 -5.843 1.00 0.00 C ATOM 597 O ASP W 559 -1.642 2.785 -6.648 1.00 0.00 O ATOM 598 CB ASP W 559 -1.568 3.397 -3.779 1.00 0.00 C ATOM 599 CG ASP W 559 -1.957 4.722 -4.407 1.00 0.00 C ATOM 600 OD1 ASP W 559 -1.575 4.960 -5.573 1.00 0.00 O ATOM 601 OD2 ASP W 559 -2.641 5.519 -3.733 1.00 0.00 O ATOM 0 H ASP W 559 0.297 4.519 -5.230 1.00 0.00 H new ATOM 0 HA ASP W 559 -0.055 1.878 -3.951 1.00 0.00 H new ATOM 0 HB2 ASP W 559 -2.445 2.752 -3.725 1.00 0.00 H new ATOM 0 HB3 ASP W 559 -1.234 3.567 -2.755 1.00 0.00 H new ATOM 606 N PRO W 560 -0.856 0.762 -6.059 1.00 0.00 N ATOM 607 CA PRO W 560 -1.364 0.089 -7.255 1.00 0.00 C ATOM 608 C PRO W 560 -2.839 0.379 -7.498 1.00 0.00 C ATOM 609 O PRO W 560 -3.310 0.340 -8.634 1.00 0.00 O ATOM 610 CB PRO W 560 -1.156 -1.406 -6.971 1.00 0.00 C ATOM 611 CG PRO W 560 -0.718 -1.504 -5.545 1.00 0.00 C ATOM 612 CD PRO W 560 -0.149 -0.168 -5.168 1.00 0.00 C ATOM 0 HA PRO W 560 -0.847 0.433 -8.151 1.00 0.00 H new ATOM 0 HB2 PRO W 560 -2.077 -1.965 -7.134 1.00 0.00 H new ATOM 0 HB3 PRO W 560 -0.405 -1.828 -7.639 1.00 0.00 H new ATOM 0 HG2 PRO W 560 -1.558 -1.761 -4.900 1.00 0.00 H new ATOM 0 HG3 PRO W 560 0.028 -2.289 -5.424 1.00 0.00 H new ATOM 0 HD2 PRO W 560 -0.329 0.065 -4.118 1.00 0.00 H new ATOM 0 HD3 PRO W 560 0.929 -0.132 -5.322 1.00 0.00 H new ATOM 620 N ARG W 561 -3.562 0.672 -6.424 1.00 0.00 N ATOM 621 CA ARG W 561 -4.984 0.970 -6.522 1.00 0.00 C ATOM 622 C ARG W 561 -5.225 2.213 -7.376 1.00 0.00 C ATOM 623 O ARG W 561 -6.307 2.393 -7.935 1.00 0.00 O ATOM 624 CB ARG W 561 -5.582 1.166 -5.128 1.00 0.00 C ATOM 625 CG ARG W 561 -4.699 1.968 -4.190 1.00 0.00 C ATOM 626 CD ARG W 561 -5.525 2.776 -3.203 1.00 0.00 C ATOM 627 NE ARG W 561 -5.476 2.214 -1.856 1.00 0.00 N ATOM 628 CZ ARG W 561 -5.790 2.900 -0.762 1.00 0.00 C ATOM 629 NH1 ARG W 561 -6.176 4.165 -0.858 1.00 0.00 N ATOM 630 NH2 ARG W 561 -5.720 2.321 0.429 1.00 0.00 N ATOM 0 H ARG W 561 -3.187 0.709 -5.476 1.00 0.00 H new ATOM 0 HA ARG W 561 -5.475 0.124 -7.003 1.00 0.00 H new ATOM 0 HB2 ARG W 561 -6.545 1.668 -5.223 1.00 0.00 H new ATOM 0 HB3 ARG W 561 -5.774 0.189 -4.685 1.00 0.00 H new ATOM 0 HG2 ARG W 561 -4.037 1.294 -3.646 1.00 0.00 H new ATOM 0 HG3 ARG W 561 -4.065 2.638 -4.770 1.00 0.00 H new ATOM 0 HD2 ARG W 561 -5.160 3.803 -3.180 1.00 0.00 H new ATOM 0 HD3 ARG W 561 -6.560 2.813 -3.542 1.00 0.00 H new ATOM 0 HE ARG W 561 -5.185 1.242 -1.749 1.00 0.00 H new ATOM 0 HH11 ARG W 561 -6.232 4.613 -1.773 1.00 0.00 H new ATOM 0 HH12 ARG W 561 -6.417 4.690 -0.017 1.00 0.00 H new ATOM 0 HH21 ARG W 561 -5.425 1.348 0.506 1.00 0.00 H new ATOM 0 HH22 ARG W 561 -5.961 2.849 1.268 1.00 0.00 H new ATOM 644 N ASN W 562 -4.209 3.065 -7.479 1.00 0.00 N ATOM 645 CA ASN W 562 -4.313 4.287 -8.271 1.00 0.00 C ATOM 646 C ASN W 562 -3.090 4.455 -9.167 1.00 0.00 C ATOM 647 O ASN W 562 -3.207 4.505 -10.392 1.00 0.00 O ATOM 648 CB ASN W 562 -4.460 5.507 -7.359 1.00 0.00 C ATOM 649 CG ASN W 562 -5.333 5.228 -6.152 1.00 0.00 C ATOM 650 OD1 ASN W 562 -6.433 4.691 -6.276 1.00 0.00 O ATOM 651 ND2 ASN W 562 -4.843 5.594 -4.974 1.00 0.00 N ATOM 0 H ASN W 562 -3.305 2.932 -7.025 1.00 0.00 H new ATOM 0 HA ASN W 562 -5.200 4.207 -8.900 1.00 0.00 H new ATOM 0 HB2 ASN W 562 -3.473 5.827 -7.024 1.00 0.00 H new ATOM 0 HB3 ASN W 562 -4.886 6.333 -7.928 1.00 0.00 H new ATOM 0 HD21 ASN W 562 -5.384 5.433 -4.124 1.00 0.00 H new ATOM 0 HD22 ASN W 562 -3.926 6.036 -4.918 1.00 0.00 H new ATOM 658 N GLY W 563 -1.918 4.540 -8.548 1.00 0.00 N ATOM 659 CA GLY W 563 -0.689 4.700 -9.303 1.00 0.00 C ATOM 660 C GLY W 563 0.017 6.007 -8.997 1.00 0.00 C ATOM 661 O GLY W 563 0.781 6.514 -9.819 1.00 0.00 O ATOM 0 H GLY W 563 -1.797 4.501 -7.536 1.00 0.00 H new ATOM 0 HA2 GLY W 563 -0.020 3.869 -9.081 1.00 0.00 H new ATOM 0 HA3 GLY W 563 -0.913 4.653 -10.369 1.00 0.00 H new ATOM 727 N GLY P 228 14.422 6.754 1.355 1.00 0.00 N ATOM 728 CA GLY P 228 13.832 6.538 2.663 1.00 0.00 C ATOM 729 C GLY P 228 12.648 5.592 2.617 1.00 0.00 C ATOM 730 O GLY P 228 11.744 5.681 3.447 1.00 0.00 O ATOM 0 HA2 GLY P 228 14.588 6.136 3.337 1.00 0.00 H new ATOM 0 HA3 GLY P 228 13.513 7.495 3.076 1.00 0.00 H new ATOM 734 N LEU P 229 12.652 4.686 1.644 1.00 0.00 N ATOM 735 CA LEU P 229 11.569 3.720 1.494 1.00 0.00 C ATOM 736 C LEU P 229 11.954 2.372 2.101 1.00 0.00 C ATOM 737 O LEU P 229 12.767 1.640 1.535 1.00 0.00 O ATOM 738 CB LEU P 229 11.222 3.542 0.011 1.00 0.00 C ATOM 739 CG LEU P 229 10.229 2.420 -0.303 1.00 0.00 C ATOM 740 CD1 LEU P 229 10.938 1.076 -0.330 1.00 0.00 C ATOM 741 CD2 LEU P 229 9.091 2.408 0.708 1.00 0.00 C ATOM 0 H LEU P 229 13.393 4.601 0.948 1.00 0.00 H new ATOM 0 HA LEU P 229 10.697 4.102 2.024 1.00 0.00 H new ATOM 0 HB2 LEU P 229 10.814 4.480 -0.364 1.00 0.00 H new ATOM 0 HB3 LEU P 229 12.143 3.353 -0.540 1.00 0.00 H new ATOM 0 HG LEU P 229 9.803 2.605 -1.289 1.00 0.00 H new ATOM 0 HD11 LEU P 229 10.218 0.289 -0.555 1.00 0.00 H new ATOM 0 HD12 LEU P 229 11.713 1.089 -1.097 1.00 0.00 H new ATOM 0 HD13 LEU P 229 11.393 0.885 0.642 1.00 0.00 H new ATOM 0 HD21 LEU P 229 8.397 1.603 0.466 1.00 0.00 H new ATOM 0 HD22 LEU P 229 9.495 2.250 1.708 1.00 0.00 H new ATOM 0 HD23 LEU P 229 8.565 3.362 0.675 1.00 0.00 H new ATOM 753 N PRO P 230 11.378 2.021 3.265 1.00 0.00 N ATOM 754 CA PRO P 230 11.669 0.754 3.940 1.00 0.00 C ATOM 755 C PRO P 230 11.095 -0.438 3.184 1.00 0.00 C ATOM 756 O PRO P 230 9.880 -0.633 3.142 1.00 0.00 O ATOM 757 CB PRO P 230 10.990 0.891 5.310 1.00 0.00 C ATOM 758 CG PRO P 230 10.590 2.327 5.422 1.00 0.00 C ATOM 759 CD PRO P 230 10.404 2.820 4.017 1.00 0.00 C ATOM 0 HA PRO P 230 12.742 0.573 4.008 1.00 0.00 H new ATOM 0 HB2 PRO P 230 10.122 0.236 5.384 1.00 0.00 H new ATOM 0 HB3 PRO P 230 11.670 0.610 6.114 1.00 0.00 H new ATOM 0 HG2 PRO P 230 9.669 2.431 5.996 1.00 0.00 H new ATOM 0 HG3 PRO P 230 11.356 2.905 5.939 1.00 0.00 H new ATOM 0 HD2 PRO P 230 9.386 2.658 3.662 1.00 0.00 H new ATOM 0 HD3 PRO P 230 10.604 3.888 3.932 1.00 0.00 H new ATOM 767 N SER P 231 11.974 -1.231 2.584 1.00 0.00 N ATOM 768 CA SER P 231 11.552 -2.401 1.824 1.00 0.00 C ATOM 769 C SER P 231 10.644 -3.295 2.659 1.00 0.00 C ATOM 770 O SER P 231 10.590 -3.177 3.883 1.00 0.00 O ATOM 771 CB SER P 231 12.770 -3.194 1.350 1.00 0.00 C ATOM 772 OG SER P 231 13.529 -3.670 2.449 1.00 0.00 O ATOM 0 H SER P 231 12.983 -1.085 2.609 1.00 0.00 H new ATOM 0 HA SER P 231 10.991 -2.055 0.956 1.00 0.00 H new ATOM 0 HB2 SER P 231 12.444 -4.035 0.738 1.00 0.00 H new ATOM 0 HB3 SER P 231 13.395 -2.563 0.718 1.00 0.00 H new ATOM 0 HG SER P 231 14.301 -4.175 2.119 1.00 0.00 H new