USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=6 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 92:sc= 0.0368 USER MOD Single : W 536 SER OG : rot 180:sc= 0 USER MOD Single : W 537 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : W 538 GLN : amide:sc= -0.203 K(o=-0.2,f=-1.4!) USER MOD Single : W 542 ASN : amide:sc= -0.36 K(o=-0.36,f=-1.9!) USER MOD Single : W 545 THR OG1 : rot -84:sc= 0.108 USER MOD Single : W 550 HIS : no HD1:sc= -0.827 K(o=-0.83,f=-0.29) USER MOD Single : W 552 SER OG : rot 180:sc= 0 USER MOD Single : W 555 THR OG1 : rot 179:sc= -1.41! USER MOD Single : W 556 THR OG1 : rot 180:sc= -0.226 USER MOD Single : W 562 ASN : amide:sc= -2.9! K(o=-2.9!,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 127 N LEU W 531 -6.562 -2.808 -0.867 1.00 0.00 N ATOM 128 CA LEU W 531 -5.270 -3.121 -1.470 1.00 0.00 C ATOM 129 C LEU W 531 -5.376 -4.382 -2.322 1.00 0.00 C ATOM 130 O LEU W 531 -6.085 -5.322 -1.962 1.00 0.00 O ATOM 131 CB LEU W 531 -4.209 -3.312 -0.382 1.00 0.00 C ATOM 132 CG LEU W 531 -4.400 -2.446 0.863 1.00 0.00 C ATOM 133 CD1 LEU W 531 -4.900 -3.289 2.025 1.00 0.00 C ATOM 134 CD2 LEU W 531 -3.102 -1.745 1.229 1.00 0.00 C ATOM 0 HA LEU W 531 -4.974 -2.288 -2.108 1.00 0.00 H new ATOM 0 HB2 LEU W 531 -4.203 -4.359 -0.081 1.00 0.00 H new ATOM 0 HB3 LEU W 531 -3.229 -3.098 -0.809 1.00 0.00 H new ATOM 0 HG LEU W 531 -5.149 -1.685 0.643 1.00 0.00 H new ATOM 0 HD11 LEU W 531 -5.031 -2.657 2.903 1.00 0.00 H new ATOM 0 HD12 LEU W 531 -5.854 -3.744 1.760 1.00 0.00 H new ATOM 0 HD13 LEU W 531 -4.174 -4.071 2.246 1.00 0.00 H new ATOM 0 HD21 LEU W 531 -3.257 -1.133 2.118 1.00 0.00 H new ATOM 0 HD22 LEU W 531 -2.331 -2.489 1.431 1.00 0.00 H new ATOM 0 HD23 LEU W 531 -2.786 -1.110 0.402 1.00 0.00 H new ATOM 146 N PRO W 532 -4.683 -4.414 -3.474 1.00 0.00 N ATOM 147 CA PRO W 532 -4.717 -5.565 -4.380 1.00 0.00 C ATOM 148 C PRO W 532 -4.463 -6.897 -3.671 1.00 0.00 C ATOM 149 O PRO W 532 -4.384 -6.959 -2.445 1.00 0.00 O ATOM 150 CB PRO W 532 -3.603 -5.262 -5.381 1.00 0.00 C ATOM 151 CG PRO W 532 -3.517 -3.778 -5.399 1.00 0.00 C ATOM 152 CD PRO W 532 -3.830 -3.329 -3.995 1.00 0.00 C ATOM 0 HA PRO W 532 -5.699 -5.686 -4.836 1.00 0.00 H new ATOM 0 HB2 PRO W 532 -2.659 -5.711 -5.073 1.00 0.00 H new ATOM 0 HB3 PRO W 532 -3.837 -5.659 -6.369 1.00 0.00 H new ATOM 0 HG2 PRO W 532 -2.523 -3.448 -5.702 1.00 0.00 H new ATOM 0 HG3 PRO W 532 -4.225 -3.354 -6.111 1.00 0.00 H new ATOM 0 HD2 PRO W 532 -2.925 -3.208 -3.400 1.00 0.00 H new ATOM 0 HD3 PRO W 532 -4.348 -2.370 -3.985 1.00 0.00 H new ATOM 160 N PRO W 533 -4.368 -7.989 -4.448 1.00 0.00 N ATOM 161 CA PRO W 533 -4.169 -9.345 -3.913 1.00 0.00 C ATOM 162 C PRO W 533 -2.816 -9.595 -3.269 1.00 0.00 C ATOM 163 O PRO W 533 -2.576 -10.676 -2.731 1.00 0.00 O ATOM 164 CB PRO W 533 -4.299 -10.243 -5.141 1.00 0.00 C ATOM 165 CG PRO W 533 -4.942 -9.401 -6.190 1.00 0.00 C ATOM 166 CD PRO W 533 -4.493 -8.001 -5.913 1.00 0.00 C ATOM 0 HA PRO W 533 -4.888 -9.526 -3.114 1.00 0.00 H new ATOM 0 HB2 PRO W 533 -3.323 -10.601 -5.470 1.00 0.00 H new ATOM 0 HB3 PRO W 533 -4.903 -11.123 -4.920 1.00 0.00 H new ATOM 0 HG2 PRO W 533 -4.640 -9.719 -7.188 1.00 0.00 H new ATOM 0 HG3 PRO W 533 -6.028 -9.480 -6.145 1.00 0.00 H new ATOM 0 HD2 PRO W 533 -3.546 -7.775 -6.403 1.00 0.00 H new ATOM 0 HD3 PRO W 533 -5.217 -7.266 -6.264 1.00 0.00 H new ATOM 174 N ARG W 534 -1.928 -8.628 -3.333 1.00 0.00 N ATOM 175 CA ARG W 534 -0.605 -8.811 -2.754 1.00 0.00 C ATOM 176 C ARG W 534 -0.020 -7.500 -2.266 1.00 0.00 C ATOM 177 O ARG W 534 1.159 -7.225 -2.473 1.00 0.00 O ATOM 178 CB ARG W 534 0.332 -9.453 -3.777 1.00 0.00 C ATOM 179 CG ARG W 534 -0.013 -10.900 -4.087 1.00 0.00 C ATOM 180 CD ARG W 534 0.249 -11.802 -2.891 1.00 0.00 C ATOM 181 NE ARG W 534 -0.209 -13.169 -3.124 1.00 0.00 N ATOM 182 CZ ARG W 534 0.427 -14.036 -3.903 1.00 0.00 C ATOM 183 NH1 ARG W 534 1.542 -13.678 -4.525 1.00 0.00 N ATOM 184 NH2 ARG W 534 -0.048 -15.264 -4.059 1.00 0.00 N ATOM 0 H ARG W 534 -2.088 -7.721 -3.771 1.00 0.00 H new ATOM 0 HA ARG W 534 -0.709 -9.470 -1.892 1.00 0.00 H new ATOM 0 HB2 ARG W 534 0.301 -8.874 -4.700 1.00 0.00 H new ATOM 0 HB3 ARG W 534 1.355 -9.403 -3.403 1.00 0.00 H new ATOM 0 HG2 ARG W 534 -1.062 -10.972 -4.376 1.00 0.00 H new ATOM 0 HG3 ARG W 534 0.576 -11.242 -4.938 1.00 0.00 H new ATOM 0 HD2 ARG W 534 1.316 -11.810 -2.671 1.00 0.00 H new ATOM 0 HD3 ARG W 534 -0.255 -11.396 -2.014 1.00 0.00 H new ATOM 0 HE ARG W 534 -1.066 -13.475 -2.662 1.00 0.00 H new ATOM 0 HH11 ARG W 534 1.913 -12.735 -4.405 1.00 0.00 H new ATOM 0 HH12 ARG W 534 2.029 -14.345 -5.123 1.00 0.00 H new ATOM 0 HH21 ARG W 534 -0.904 -15.544 -3.580 1.00 0.00 H new ATOM 0 HH22 ARG W 534 0.442 -15.928 -4.658 1.00 0.00 H new ATOM 198 N TRP W 535 -0.844 -6.690 -1.622 1.00 0.00 N ATOM 199 CA TRP W 535 -0.367 -5.408 -1.119 1.00 0.00 C ATOM 200 C TRP W 535 -0.937 -5.070 0.251 1.00 0.00 C ATOM 201 O TRP W 535 -1.869 -5.713 0.735 1.00 0.00 O ATOM 202 CB TRP W 535 -0.697 -4.300 -2.108 1.00 0.00 C ATOM 203 CG TRP W 535 -0.042 -4.497 -3.436 1.00 0.00 C ATOM 204 CD1 TRP W 535 -0.311 -5.477 -4.346 1.00 0.00 C ATOM 205 CD2 TRP W 535 1.003 -3.700 -3.998 1.00 0.00 C ATOM 206 NE1 TRP W 535 0.494 -5.333 -5.447 1.00 0.00 N ATOM 207 CE2 TRP W 535 1.312 -4.246 -5.258 1.00 0.00 C ATOM 208 CE3 TRP W 535 1.702 -2.576 -3.559 1.00 0.00 C ATOM 209 CZ2 TRP W 535 2.292 -3.697 -6.080 1.00 0.00 C ATOM 210 CZ3 TRP W 535 2.675 -2.035 -4.375 1.00 0.00 C ATOM 211 CH2 TRP W 535 2.961 -2.595 -5.625 1.00 0.00 C ATOM 0 H TRP W 535 -1.827 -6.889 -1.437 1.00 0.00 H new ATOM 0 HA TRP W 535 0.714 -5.491 -1.007 1.00 0.00 H new ATOM 0 HB2 TRP W 535 -1.777 -4.251 -2.244 1.00 0.00 H new ATOM 0 HB3 TRP W 535 -0.384 -3.342 -1.692 1.00 0.00 H new ATOM 0 HD1 TRP W 535 -1.051 -6.254 -4.218 1.00 0.00 H new ATOM 0 HE1 TRP W 535 0.486 -5.934 -6.271 1.00 0.00 H new ATOM 0 HE3 TRP W 535 1.486 -2.136 -2.597 1.00 0.00 H new ATOM 0 HZ2 TRP W 535 2.516 -4.127 -7.045 1.00 0.00 H new ATOM 0 HZ3 TRP W 535 3.224 -1.166 -4.044 1.00 0.00 H new ATOM 0 HH2 TRP W 535 3.726 -2.148 -6.243 1.00 0.00 H new ATOM 222 N SER W 536 -0.356 -4.046 0.865 1.00 0.00 N ATOM 223 CA SER W 536 -0.773 -3.589 2.182 1.00 0.00 C ATOM 224 C SER W 536 -0.412 -2.122 2.375 1.00 0.00 C ATOM 225 O SER W 536 -0.133 -1.408 1.411 1.00 0.00 O ATOM 226 CB SER W 536 -0.102 -4.430 3.266 1.00 0.00 C ATOM 227 OG SER W 536 -1.055 -5.183 3.996 1.00 0.00 O ATOM 0 H SER W 536 0.415 -3.512 0.464 1.00 0.00 H new ATOM 0 HA SER W 536 -1.855 -3.700 2.259 1.00 0.00 H new ATOM 0 HB2 SER W 536 0.624 -5.103 2.810 1.00 0.00 H new ATOM 0 HB3 SER W 536 0.449 -3.779 3.945 1.00 0.00 H new ATOM 0 HG SER W 536 -0.597 -5.713 4.682 1.00 0.00 H new ATOM 233 N MET W 537 -0.421 -1.678 3.623 1.00 0.00 N ATOM 234 CA MET W 537 -0.096 -0.297 3.942 1.00 0.00 C ATOM 235 C MET W 537 0.883 -0.224 5.110 1.00 0.00 C ATOM 236 O MET W 537 0.882 -1.087 5.987 1.00 0.00 O ATOM 237 CB MET W 537 -1.371 0.466 4.281 1.00 0.00 C ATOM 238 CG MET W 537 -2.350 0.557 3.123 1.00 0.00 C ATOM 239 SD MET W 537 -3.328 2.073 3.154 1.00 0.00 S ATOM 240 CE MET W 537 -4.809 1.506 3.986 1.00 0.00 C ATOM 0 H MET W 537 -0.650 -2.255 4.432 1.00 0.00 H new ATOM 0 HA MET W 537 0.378 0.157 3.072 1.00 0.00 H new ATOM 0 HB2 MET W 537 -1.862 -0.020 5.124 1.00 0.00 H new ATOM 0 HB3 MET W 537 -1.107 1.473 4.603 1.00 0.00 H new ATOM 0 HG2 MET W 537 -1.800 0.503 2.183 1.00 0.00 H new ATOM 0 HG3 MET W 537 -3.019 -0.303 3.150 1.00 0.00 H new ATOM 0 HE1 MET W 537 -5.513 2.333 4.081 1.00 0.00 H new ATOM 0 HE2 MET W 537 -5.267 0.704 3.407 1.00 0.00 H new ATOM 0 HE3 MET W 537 -4.550 1.135 4.978 1.00 0.00 H new ATOM 250 N GLN W 538 1.718 0.810 5.113 1.00 0.00 N ATOM 251 CA GLN W 538 2.702 0.993 6.173 1.00 0.00 C ATOM 252 C GLN W 538 3.340 2.376 6.087 1.00 0.00 C ATOM 253 O GLN W 538 3.801 2.792 5.024 1.00 0.00 O ATOM 254 CB GLN W 538 3.782 -0.087 6.087 1.00 0.00 C ATOM 255 CG GLN W 538 4.650 -0.182 7.331 1.00 0.00 C ATOM 256 CD GLN W 538 4.393 -1.450 8.123 1.00 0.00 C ATOM 257 OE1 GLN W 538 4.059 -2.491 7.558 1.00 0.00 O ATOM 258 NE2 GLN W 538 4.549 -1.368 9.438 1.00 0.00 N ATOM 0 H GLN W 538 1.733 1.533 4.394 1.00 0.00 H new ATOM 0 HA GLN W 538 2.189 0.907 7.131 1.00 0.00 H new ATOM 0 HB2 GLN W 538 3.306 -1.052 5.912 1.00 0.00 H new ATOM 0 HB3 GLN W 538 4.418 0.115 5.225 1.00 0.00 H new ATOM 0 HG2 GLN W 538 5.700 -0.145 7.041 1.00 0.00 H new ATOM 0 HG3 GLN W 538 4.464 0.684 7.967 1.00 0.00 H new ATOM 0 HE21 GLN W 538 4.827 -0.484 9.864 1.00 0.00 H new ATOM 0 HE22 GLN W 538 4.391 -2.189 10.023 1.00 0.00 H new ATOM 267 N VAL W 539 3.364 3.084 7.211 1.00 0.00 N ATOM 268 CA VAL W 539 3.947 4.419 7.257 1.00 0.00 C ATOM 269 C VAL W 539 5.463 4.348 7.385 1.00 0.00 C ATOM 270 O VAL W 539 5.994 3.588 8.194 1.00 0.00 O ATOM 271 CB VAL W 539 3.383 5.245 8.426 1.00 0.00 C ATOM 272 CG1 VAL W 539 3.866 6.685 8.344 1.00 0.00 C ATOM 273 CG2 VAL W 539 1.862 5.185 8.439 1.00 0.00 C ATOM 0 H VAL W 539 2.987 2.756 8.100 1.00 0.00 H new ATOM 0 HA VAL W 539 3.683 4.910 6.320 1.00 0.00 H new ATOM 0 HB VAL W 539 3.748 4.816 9.359 1.00 0.00 H new ATOM 0 HG11 VAL W 539 3.457 7.254 9.179 1.00 0.00 H new ATOM 0 HG12 VAL W 539 4.955 6.707 8.389 1.00 0.00 H new ATOM 0 HG13 VAL W 539 3.533 7.128 7.405 1.00 0.00 H new ATOM 0 HG21 VAL W 539 1.482 5.775 9.273 1.00 0.00 H new ATOM 0 HG22 VAL W 539 1.474 5.587 7.503 1.00 0.00 H new ATOM 0 HG23 VAL W 539 1.540 4.150 8.550 1.00 0.00 H new ATOM 283 N ALA W 540 6.154 5.143 6.576 1.00 0.00 N ATOM 284 CA ALA W 540 7.610 5.167 6.591 1.00 0.00 C ATOM 285 C ALA W 540 8.134 6.411 7.303 1.00 0.00 C ATOM 286 O ALA W 540 7.481 7.454 7.312 1.00 0.00 O ATOM 287 CB ALA W 540 8.146 5.103 5.170 1.00 0.00 C ATOM 0 H ALA W 540 5.728 5.779 5.902 1.00 0.00 H new ATOM 0 HA ALA W 540 7.960 4.295 7.143 1.00 0.00 H new ATOM 0 HB1 ALA W 540 9.236 5.121 5.191 1.00 0.00 H new ATOM 0 HB2 ALA W 540 7.808 4.182 4.695 1.00 0.00 H new ATOM 0 HB3 ALA W 540 7.779 5.959 4.604 1.00 0.00 H new ATOM 293 N PRO W 541 9.332 6.318 7.908 1.00 0.00 N ATOM 294 CA PRO W 541 9.948 7.444 8.619 1.00 0.00 C ATOM 295 C PRO W 541 10.165 8.639 7.700 1.00 0.00 C ATOM 296 O PRO W 541 10.207 9.784 8.148 1.00 0.00 O ATOM 297 CB PRO W 541 11.296 6.887 9.094 1.00 0.00 C ATOM 298 CG PRO W 541 11.140 5.406 9.059 1.00 0.00 C ATOM 299 CD PRO W 541 10.182 5.117 7.940 1.00 0.00 C ATOM 0 HA PRO W 541 9.319 7.806 9.433 1.00 0.00 H new ATOM 0 HB2 PRO W 541 12.108 7.213 8.444 1.00 0.00 H new ATOM 0 HB3 PRO W 541 11.534 7.234 10.099 1.00 0.00 H new ATOM 0 HG2 PRO W 541 12.099 4.917 8.888 1.00 0.00 H new ATOM 0 HG3 PRO W 541 10.756 5.032 10.008 1.00 0.00 H new ATOM 0 HD2 PRO W 541 10.702 4.966 6.994 1.00 0.00 H new ATOM 0 HD3 PRO W 541 9.599 4.216 8.131 1.00 0.00 H new ATOM 307 N ASN W 542 10.299 8.357 6.407 1.00 0.00 N ATOM 308 CA ASN W 542 10.507 9.400 5.410 1.00 0.00 C ATOM 309 C ASN W 542 9.482 10.515 5.575 1.00 0.00 C ATOM 310 O ASN W 542 9.801 11.695 5.429 1.00 0.00 O ATOM 311 CB ASN W 542 10.411 8.805 4.004 1.00 0.00 C ATOM 312 CG ASN W 542 11.144 9.636 2.970 1.00 0.00 C ATOM 313 OD1 ASN W 542 12.010 10.444 3.304 1.00 0.00 O ATOM 314 ND2 ASN W 542 10.796 9.439 1.703 1.00 0.00 N ATOM 0 H ASN W 542 10.267 7.412 6.025 1.00 0.00 H new ATOM 0 HA ASN W 542 11.502 9.822 5.554 1.00 0.00 H new ATOM 0 HB2 ASN W 542 10.822 7.795 4.012 1.00 0.00 H new ATOM 0 HB3 ASN W 542 9.362 8.720 3.720 1.00 0.00 H new ATOM 0 HD21 ASN W 542 11.253 9.969 0.960 1.00 0.00 H new ATOM 0 HD22 ASN W 542 10.072 8.758 1.473 1.00 0.00 H new ATOM 321 N GLY W 543 8.247 10.131 5.881 1.00 0.00 N ATOM 322 CA GLY W 543 7.188 11.104 6.063 1.00 0.00 C ATOM 323 C GLY W 543 5.949 10.781 5.250 1.00 0.00 C ATOM 324 O GLY W 543 4.925 11.452 5.381 1.00 0.00 O ATOM 0 H GLY W 543 7.961 9.160 6.006 1.00 0.00 H new ATOM 0 HA2 GLY W 543 6.922 11.152 7.119 1.00 0.00 H new ATOM 0 HA3 GLY W 543 7.555 12.091 5.782 1.00 0.00 H new ATOM 328 N ARG W 544 6.035 9.755 4.405 1.00 0.00 N ATOM 329 CA ARG W 544 4.906 9.359 3.573 1.00 0.00 C ATOM 330 C ARG W 544 4.671 7.855 3.646 1.00 0.00 C ATOM 331 O ARG W 544 5.616 7.072 3.747 1.00 0.00 O ATOM 332 CB ARG W 544 5.136 9.795 2.121 1.00 0.00 C ATOM 333 CG ARG W 544 6.089 8.898 1.344 1.00 0.00 C ATOM 334 CD ARG W 544 7.522 9.044 1.828 1.00 0.00 C ATOM 335 NE ARG W 544 7.882 10.438 2.069 1.00 0.00 N ATOM 336 CZ ARG W 544 8.247 11.281 1.108 1.00 0.00 C ATOM 337 NH1 ARG W 544 8.294 10.871 -0.153 1.00 0.00 N ATOM 338 NH2 ARG W 544 8.566 12.532 1.405 1.00 0.00 N ATOM 0 H ARG W 544 6.873 9.186 4.280 1.00 0.00 H new ATOM 0 HA ARG W 544 4.014 9.858 3.953 1.00 0.00 H new ATOM 0 HB2 ARG W 544 4.176 9.820 1.605 1.00 0.00 H new ATOM 0 HB3 ARG W 544 5.527 10.812 2.117 1.00 0.00 H new ATOM 0 HG2 ARG W 544 5.775 7.859 1.446 1.00 0.00 H new ATOM 0 HG3 ARG W 544 6.037 9.144 0.283 1.00 0.00 H new ATOM 0 HD2 ARG W 544 7.654 8.472 2.747 1.00 0.00 H new ATOM 0 HD3 ARG W 544 8.199 8.618 1.088 1.00 0.00 H new ATOM 0 HE ARG W 544 7.852 10.784 3.028 1.00 0.00 H new ATOM 0 HH11 ARG W 544 8.050 9.908 -0.386 1.00 0.00 H new ATOM 0 HH12 ARG W 544 8.574 11.518 -0.890 1.00 0.00 H new ATOM 0 HH21 ARG W 544 8.532 12.851 2.373 1.00 0.00 H new ATOM 0 HH22 ARG W 544 8.846 13.176 0.665 1.00 0.00 H new ATOM 352 N THR W 545 3.406 7.457 3.579 1.00 0.00 N ATOM 353 CA THR W 545 3.055 6.046 3.623 1.00 0.00 C ATOM 354 C THR W 545 3.438 5.364 2.322 1.00 0.00 C ATOM 355 O THR W 545 3.374 5.969 1.252 1.00 0.00 O ATOM 356 CB THR W 545 1.551 5.835 3.862 1.00 0.00 C ATOM 357 OG1 THR W 545 0.824 7.007 3.478 1.00 0.00 O ATOM 358 CG2 THR W 545 1.272 5.514 5.322 1.00 0.00 C ATOM 0 H THR W 545 2.611 8.090 3.494 1.00 0.00 H new ATOM 0 HA THR W 545 3.607 5.610 4.456 1.00 0.00 H new ATOM 0 HB THR W 545 1.226 4.991 3.254 1.00 0.00 H new ATOM 0 HG1 THR W 545 0.828 7.651 4.217 1.00 0.00 H new ATOM 0 HG21 THR W 545 0.201 5.369 5.465 1.00 0.00 H new ATOM 0 HG22 THR W 545 1.802 4.603 5.602 1.00 0.00 H new ATOM 0 HG23 THR W 545 1.613 6.339 5.948 1.00 0.00 H new ATOM 366 N PHE W 546 3.835 4.106 2.414 1.00 0.00 N ATOM 367 CA PHE W 546 4.224 3.357 1.235 1.00 0.00 C ATOM 368 C PHE W 546 3.375 2.102 1.078 1.00 0.00 C ATOM 369 O PHE W 546 2.769 1.624 2.037 1.00 0.00 O ATOM 370 CB PHE W 546 5.703 2.988 1.305 1.00 0.00 C ATOM 371 CG PHE W 546 6.092 2.311 2.587 1.00 0.00 C ATOM 372 CD1 PHE W 546 6.265 3.048 3.748 1.00 0.00 C ATOM 373 CD2 PHE W 546 6.283 0.940 2.632 1.00 0.00 C ATOM 374 CE1 PHE W 546 6.624 2.428 4.929 1.00 0.00 C ATOM 375 CE2 PHE W 546 6.641 0.314 3.809 1.00 0.00 C ATOM 376 CZ PHE W 546 6.813 1.059 4.961 1.00 0.00 C ATOM 0 H PHE W 546 3.896 3.585 3.289 1.00 0.00 H new ATOM 0 HA PHE W 546 4.058 3.990 0.363 1.00 0.00 H new ATOM 0 HB2 PHE W 546 5.945 2.332 0.469 1.00 0.00 H new ATOM 0 HB3 PHE W 546 6.301 3.892 1.185 1.00 0.00 H new ATOM 0 HD1 PHE W 546 6.118 4.118 3.729 1.00 0.00 H new ATOM 0 HD2 PHE W 546 6.150 0.353 1.735 1.00 0.00 H new ATOM 0 HE1 PHE W 546 6.757 3.013 5.827 1.00 0.00 H new ATOM 0 HE2 PHE W 546 6.787 -0.756 3.830 1.00 0.00 H new ATOM 0 HZ PHE W 546 7.094 0.573 5.883 1.00 0.00 H new ATOM 386 N PHE W 547 3.333 1.580 -0.141 1.00 0.00 N ATOM 387 CA PHE W 547 2.553 0.383 -0.434 1.00 0.00 C ATOM 388 C PHE W 547 3.443 -0.836 -0.557 1.00 0.00 C ATOM 389 O PHE W 547 4.398 -0.855 -1.334 1.00 0.00 O ATOM 390 CB PHE W 547 1.743 0.575 -1.714 1.00 0.00 C ATOM 391 CG PHE W 547 0.266 0.686 -1.470 1.00 0.00 C ATOM 392 CD1 PHE W 547 -0.270 1.828 -0.894 1.00 0.00 C ATOM 393 CD2 PHE W 547 -0.589 -0.352 -1.808 1.00 0.00 C ATOM 394 CE1 PHE W 547 -1.627 1.931 -0.661 1.00 0.00 C ATOM 395 CE2 PHE W 547 -1.947 -0.252 -1.579 1.00 0.00 C ATOM 396 CZ PHE W 547 -2.467 0.890 -1.004 1.00 0.00 C ATOM 0 H PHE W 547 3.830 1.966 -0.944 1.00 0.00 H new ATOM 0 HA PHE W 547 1.868 0.219 0.398 1.00 0.00 H new ATOM 0 HB2 PHE W 547 2.089 1.475 -2.223 1.00 0.00 H new ATOM 0 HB3 PHE W 547 1.932 -0.263 -2.385 1.00 0.00 H new ATOM 0 HD1 PHE W 547 0.381 2.646 -0.625 1.00 0.00 H new ATOM 0 HD2 PHE W 547 -0.188 -1.249 -2.256 1.00 0.00 H new ATOM 0 HE1 PHE W 547 -2.031 2.825 -0.211 1.00 0.00 H new ATOM 0 HE2 PHE W 547 -2.602 -1.067 -1.850 1.00 0.00 H new ATOM 0 HZ PHE W 547 -3.529 0.969 -0.823 1.00 0.00 H new ATOM 406 N ILE W 548 3.115 -1.855 0.220 1.00 0.00 N ATOM 407 CA ILE W 548 3.870 -3.088 0.212 1.00 0.00 C ATOM 408 C ILE W 548 3.407 -3.997 -0.919 1.00 0.00 C ATOM 409 O ILE W 548 2.246 -3.970 -1.324 1.00 0.00 O ATOM 410 CB ILE W 548 3.754 -3.818 1.563 1.00 0.00 C ATOM 411 CG1 ILE W 548 4.348 -2.945 2.669 1.00 0.00 C ATOM 412 CG2 ILE W 548 4.458 -5.166 1.514 1.00 0.00 C ATOM 413 CD1 ILE W 548 3.367 -2.604 3.768 1.00 0.00 C ATOM 0 H ILE W 548 2.326 -1.848 0.866 1.00 0.00 H new ATOM 0 HA ILE W 548 4.918 -2.835 0.049 1.00 0.00 H new ATOM 0 HB ILE W 548 2.700 -3.999 1.775 1.00 0.00 H new ATOM 0 HG12 ILE W 548 5.204 -3.460 3.105 1.00 0.00 H new ATOM 0 HG13 ILE W 548 4.722 -2.021 2.229 1.00 0.00 H new ATOM 0 HG21 ILE W 548 4.362 -5.662 2.480 1.00 0.00 H new ATOM 0 HG22 ILE W 548 4.004 -5.786 0.741 1.00 0.00 H new ATOM 0 HG23 ILE W 548 5.513 -5.017 1.286 1.00 0.00 H new ATOM 0 HD11 ILE W 548 3.860 -1.983 4.516 1.00 0.00 H new ATOM 0 HD12 ILE W 548 2.522 -2.061 3.345 1.00 0.00 H new ATOM 0 HD13 ILE W 548 3.011 -3.522 4.236 1.00 0.00 H new ATOM 425 N ASP W 549 4.337 -4.786 -1.424 1.00 0.00 N ATOM 426 CA ASP W 549 4.062 -5.708 -2.520 1.00 0.00 C ATOM 427 C ASP W 549 4.501 -7.126 -2.170 1.00 0.00 C ATOM 428 O ASP W 549 5.694 -7.432 -2.155 1.00 0.00 O ATOM 429 CB ASP W 549 4.780 -5.241 -3.788 1.00 0.00 C ATOM 430 CG ASP W 549 4.558 -6.177 -4.958 1.00 0.00 C ATOM 431 OD1 ASP W 549 3.450 -6.157 -5.533 1.00 0.00 O ATOM 432 OD2 ASP W 549 5.492 -6.931 -5.302 1.00 0.00 O ATOM 0 H ASP W 549 5.301 -4.809 -1.091 1.00 0.00 H new ATOM 0 HA ASP W 549 2.986 -5.717 -2.693 1.00 0.00 H new ATOM 0 HB2 ASP W 549 4.430 -4.243 -4.053 1.00 0.00 H new ATOM 0 HB3 ASP W 549 5.849 -5.161 -3.588 1.00 0.00 H new ATOM 437 N HIS W 550 3.530 -7.989 -1.896 1.00 0.00 N ATOM 438 CA HIS W 550 3.812 -9.376 -1.551 1.00 0.00 C ATOM 439 C HIS W 550 4.186 -10.178 -2.794 1.00 0.00 C ATOM 440 O HIS W 550 4.899 -11.177 -2.710 1.00 0.00 O ATOM 441 CB HIS W 550 2.599 -10.010 -0.868 1.00 0.00 C ATOM 442 CG HIS W 550 2.205 -9.326 0.405 1.00 0.00 C ATOM 443 ND1 HIS W 550 1.799 -10.041 1.505 1.00 0.00 N ATOM 444 CD2 HIS W 550 2.172 -8.003 0.700 1.00 0.00 C ATOM 445 CE1 HIS W 550 1.529 -9.147 2.439 1.00 0.00 C ATOM 446 NE2 HIS W 550 1.740 -7.898 1.997 1.00 0.00 N ATOM 0 H HIS W 550 2.538 -7.751 -1.906 1.00 0.00 H new ATOM 0 HA HIS W 550 4.656 -9.390 -0.862 1.00 0.00 H new ATOM 0 HB2 HIS W 550 1.754 -9.993 -1.557 1.00 0.00 H new ATOM 0 HB3 HIS W 550 2.817 -11.057 -0.656 1.00 0.00 H new ATOM 0 HD2 HIS W 550 2.435 -7.189 0.041 1.00 0.00 H new ATOM 0 HE1 HIS W 550 1.182 -9.391 3.432 1.00 0.00 H new ATOM 0 HE2 HIS W 550 1.605 -7.036 2.525 1.00 0.00 H new ATOM 454 N ALA W 551 3.702 -9.730 -3.950 1.00 0.00 N ATOM 455 CA ALA W 551 3.990 -10.405 -5.209 1.00 0.00 C ATOM 456 C ALA W 551 5.490 -10.606 -5.380 1.00 0.00 C ATOM 457 O ALA W 551 5.935 -11.592 -5.968 1.00 0.00 O ATOM 458 CB ALA W 551 3.421 -9.614 -6.378 1.00 0.00 C ATOM 0 H ALA W 551 3.110 -8.904 -4.039 1.00 0.00 H new ATOM 0 HA ALA W 551 3.514 -11.385 -5.190 1.00 0.00 H new ATOM 0 HB1 ALA W 551 3.645 -10.132 -7.311 1.00 0.00 H new ATOM 0 HB2 ALA W 551 2.341 -9.522 -6.264 1.00 0.00 H new ATOM 0 HB3 ALA W 551 3.869 -8.621 -6.398 1.00 0.00 H new ATOM 464 N SER W 552 6.264 -9.662 -4.854 1.00 0.00 N ATOM 465 CA SER W 552 7.718 -9.727 -4.937 1.00 0.00 C ATOM 466 C SER W 552 8.365 -9.327 -3.611 1.00 0.00 C ATOM 467 O SER W 552 9.570 -9.086 -3.549 1.00 0.00 O ATOM 468 CB SER W 552 8.226 -8.813 -6.050 1.00 0.00 C ATOM 469 OG SER W 552 9.007 -9.536 -6.987 1.00 0.00 O ATOM 0 H SER W 552 5.907 -8.841 -4.365 1.00 0.00 H new ATOM 0 HA SER W 552 7.993 -10.758 -5.160 1.00 0.00 H new ATOM 0 HB2 SER W 552 7.381 -8.349 -6.558 1.00 0.00 H new ATOM 0 HB3 SER W 552 8.821 -8.007 -5.620 1.00 0.00 H new ATOM 0 HG SER W 552 9.319 -8.929 -7.690 1.00 0.00 H new ATOM 475 N ARG W 553 7.563 -9.260 -2.550 1.00 0.00 N ATOM 476 CA ARG W 553 8.072 -8.889 -1.238 1.00 0.00 C ATOM 477 C ARG W 553 8.853 -7.580 -1.304 1.00 0.00 C ATOM 478 O ARG W 553 10.054 -7.552 -1.040 1.00 0.00 O ATOM 479 CB ARG W 553 8.969 -10.000 -0.689 1.00 0.00 C ATOM 480 CG ARG W 553 8.201 -11.230 -0.233 1.00 0.00 C ATOM 481 CD ARG W 553 7.229 -10.895 0.887 1.00 0.00 C ATOM 482 NE ARG W 553 6.979 -12.043 1.754 1.00 0.00 N ATOM 483 CZ ARG W 553 7.885 -12.550 2.583 1.00 0.00 C ATOM 484 NH1 ARG W 553 9.093 -12.008 2.660 1.00 0.00 N ATOM 485 NH2 ARG W 553 7.585 -13.598 3.337 1.00 0.00 N ATOM 0 H ARG W 553 6.563 -9.458 -2.576 1.00 0.00 H new ATOM 0 HA ARG W 553 7.221 -8.749 -0.572 1.00 0.00 H new ATOM 0 HB2 ARG W 553 9.684 -10.292 -1.458 1.00 0.00 H new ATOM 0 HB3 ARG W 553 9.545 -9.610 0.150 1.00 0.00 H new ATOM 0 HG2 ARG W 553 7.655 -11.653 -1.076 1.00 0.00 H new ATOM 0 HG3 ARG W 553 8.902 -11.992 0.107 1.00 0.00 H new ATOM 0 HD2 ARG W 553 7.629 -10.073 1.480 1.00 0.00 H new ATOM 0 HD3 ARG W 553 6.287 -10.551 0.459 1.00 0.00 H new ATOM 0 HE ARG W 553 6.058 -12.480 1.721 1.00 0.00 H new ATOM 0 HH11 ARG W 553 9.328 -11.201 2.082 1.00 0.00 H new ATOM 0 HH12 ARG W 553 9.787 -12.398 3.297 1.00 0.00 H new ATOM 0 HH21 ARG W 553 6.657 -14.017 3.282 1.00 0.00 H new ATOM 0 HH22 ARG W 553 8.282 -13.985 3.973 1.00 0.00 H new ATOM 499 N ARG W 554 8.167 -6.496 -1.662 1.00 0.00 N ATOM 500 CA ARG W 554 8.813 -5.193 -1.762 1.00 0.00 C ATOM 501 C ARG W 554 7.855 -4.064 -1.386 1.00 0.00 C ATOM 502 O ARG W 554 6.783 -4.305 -0.834 1.00 0.00 O ATOM 503 CB ARG W 554 9.341 -4.974 -3.179 1.00 0.00 C ATOM 504 CG ARG W 554 10.090 -6.169 -3.746 1.00 0.00 C ATOM 505 CD ARG W 554 10.842 -5.806 -5.017 1.00 0.00 C ATOM 506 NE ARG W 554 11.576 -4.551 -4.880 1.00 0.00 N ATOM 507 CZ ARG W 554 12.769 -4.456 -4.299 1.00 0.00 C ATOM 508 NH1 ARG W 554 13.354 -5.535 -3.801 1.00 0.00 N ATOM 509 NH2 ARG W 554 13.375 -3.280 -4.219 1.00 0.00 N ATOM 0 H ARG W 554 7.172 -6.495 -1.886 1.00 0.00 H new ATOM 0 HA ARG W 554 9.645 -5.180 -1.058 1.00 0.00 H new ATOM 0 HB2 ARG W 554 8.504 -4.736 -3.836 1.00 0.00 H new ATOM 0 HB3 ARG W 554 10.003 -4.108 -3.180 1.00 0.00 H new ATOM 0 HG2 ARG W 554 10.792 -6.546 -3.002 1.00 0.00 H new ATOM 0 HG3 ARG W 554 9.386 -6.974 -3.956 1.00 0.00 H new ATOM 0 HD2 ARG W 554 11.537 -6.607 -5.268 1.00 0.00 H new ATOM 0 HD3 ARG W 554 10.137 -5.725 -5.844 1.00 0.00 H new ATOM 0 HE ARG W 554 11.151 -3.701 -5.250 1.00 0.00 H new ATOM 0 HH11 ARG W 554 12.890 -6.441 -3.863 1.00 0.00 H new ATOM 0 HH12 ARG W 554 14.269 -5.460 -3.356 1.00 0.00 H new ATOM 0 HH21 ARG W 554 12.927 -2.448 -4.603 1.00 0.00 H new ATOM 0 HH22 ARG W 554 14.290 -3.207 -3.774 1.00 0.00 H new ATOM 523 N THR W 555 8.252 -2.832 -1.692 1.00 0.00 N ATOM 524 CA THR W 555 7.432 -1.662 -1.390 1.00 0.00 C ATOM 525 C THR W 555 7.557 -0.608 -2.484 1.00 0.00 C ATOM 526 O THR W 555 8.214 -0.830 -3.501 1.00 0.00 O ATOM 527 CB THR W 555 7.826 -1.029 -0.041 1.00 0.00 C ATOM 528 OG1 THR W 555 9.191 -0.596 -0.082 1.00 0.00 O ATOM 529 CG2 THR W 555 7.635 -2.016 1.101 1.00 0.00 C ATOM 0 H THR W 555 9.138 -2.618 -2.150 1.00 0.00 H new ATOM 0 HA THR W 555 6.400 -2.008 -1.333 1.00 0.00 H new ATOM 0 HB THR W 555 7.178 -0.170 0.133 1.00 0.00 H new ATOM 0 HG1 THR W 555 9.428 -0.179 0.773 1.00 0.00 H new ATOM 0 HG21 THR W 555 7.920 -1.544 2.041 1.00 0.00 H new ATOM 0 HG22 THR W 555 6.589 -2.318 1.149 1.00 0.00 H new ATOM 0 HG23 THR W 555 8.259 -2.894 0.932 1.00 0.00 H new ATOM 537 N THR W 556 6.919 0.538 -2.270 1.00 0.00 N ATOM 538 CA THR W 556 6.957 1.627 -3.238 1.00 0.00 C ATOM 539 C THR W 556 6.177 2.839 -2.738 1.00 0.00 C ATOM 540 O THR W 556 5.350 2.727 -1.832 1.00 0.00 O ATOM 541 CB THR W 556 6.383 1.190 -4.598 1.00 0.00 C ATOM 542 OG1 THR W 556 6.107 2.340 -5.406 1.00 0.00 O ATOM 543 CG2 THR W 556 5.110 0.376 -4.414 1.00 0.00 C ATOM 0 H THR W 556 6.369 0.736 -1.434 1.00 0.00 H new ATOM 0 HA THR W 556 8.005 1.899 -3.363 1.00 0.00 H new ATOM 0 HB THR W 556 7.125 0.566 -5.096 1.00 0.00 H new ATOM 0 HG1 THR W 556 5.744 2.053 -6.270 1.00 0.00 H new ATOM 0 HG21 THR W 556 4.724 0.079 -5.389 1.00 0.00 H new ATOM 0 HG22 THR W 556 5.329 -0.514 -3.824 1.00 0.00 H new ATOM 0 HG23 THR W 556 4.364 0.979 -3.897 1.00 0.00 H new ATOM 551 N TRP W 557 6.447 3.996 -3.335 1.00 0.00 N ATOM 552 CA TRP W 557 5.772 5.233 -2.953 1.00 0.00 C ATOM 553 C TRP W 557 4.442 5.401 -3.684 1.00 0.00 C ATOM 554 O TRP W 557 3.851 6.480 -3.657 1.00 0.00 O ATOM 555 CB TRP W 557 6.656 6.437 -3.267 1.00 0.00 C ATOM 556 CG TRP W 557 7.907 6.503 -2.452 1.00 0.00 C ATOM 557 CD1 TRP W 557 9.180 6.676 -2.915 1.00 0.00 C ATOM 558 CD2 TRP W 557 8.006 6.402 -1.031 1.00 0.00 C ATOM 559 NE1 TRP W 557 10.064 6.691 -1.864 1.00 0.00 N ATOM 560 CE2 TRP W 557 9.366 6.526 -0.697 1.00 0.00 C ATOM 561 CE3 TRP W 557 7.072 6.224 -0.010 1.00 0.00 C ATOM 562 CZ2 TRP W 557 9.816 6.474 0.620 1.00 0.00 C ATOM 563 CZ3 TRP W 557 7.520 6.171 1.298 1.00 0.00 C ATOM 564 CH2 TRP W 557 8.881 6.298 1.602 1.00 0.00 C ATOM 0 H TRP W 557 7.129 4.103 -4.086 1.00 0.00 H new ATOM 0 HA TRP W 557 5.579 5.175 -1.882 1.00 0.00 H new ATOM 0 HB2 TRP W 557 6.924 6.412 -4.323 1.00 0.00 H new ATOM 0 HB3 TRP W 557 6.081 7.349 -3.105 1.00 0.00 H new ATOM 0 HD1 TRP W 557 9.452 6.785 -3.955 1.00 0.00 H new ATOM 0 HE1 TRP W 557 11.075 6.806 -1.940 1.00 0.00 H new ATOM 0 HE3 TRP W 557 6.020 6.129 -0.236 1.00 0.00 H new ATOM 0 HZ2 TRP W 557 10.865 6.569 0.857 1.00 0.00 H new ATOM 0 HZ3 TRP W 557 6.808 6.029 2.098 1.00 0.00 H new ATOM 0 HH2 TRP W 557 9.199 6.256 2.633 1.00 0.00 H new ATOM 575 N ILE W 558 3.977 4.350 -4.348 1.00 0.00 N ATOM 576 CA ILE W 558 2.727 4.426 -5.087 1.00 0.00 C ATOM 577 C ILE W 558 1.801 3.267 -4.747 1.00 0.00 C ATOM 578 O ILE W 558 2.253 2.170 -4.420 1.00 0.00 O ATOM 579 CB ILE W 558 2.991 4.446 -6.603 1.00 0.00 C ATOM 580 CG1 ILE W 558 4.047 5.512 -6.927 1.00 0.00 C ATOM 581 CG2 ILE W 558 1.698 4.689 -7.371 1.00 0.00 C ATOM 582 CD1 ILE W 558 3.497 6.923 -7.012 1.00 0.00 C ATOM 0 H ILE W 558 4.443 3.444 -4.389 1.00 0.00 H new ATOM 0 HA ILE W 558 2.237 5.354 -4.793 1.00 0.00 H new ATOM 0 HB ILE W 558 3.375 3.475 -6.915 1.00 0.00 H new ATOM 0 HG12 ILE W 558 4.824 5.482 -6.163 1.00 0.00 H new ATOM 0 HG13 ILE W 558 4.522 5.261 -7.875 1.00 0.00 H new ATOM 0 HG21 ILE W 558 1.907 4.699 -8.441 1.00 0.00 H new ATOM 0 HG22 ILE W 558 0.987 3.893 -7.148 1.00 0.00 H new ATOM 0 HG23 ILE W 558 1.274 5.648 -7.075 1.00 0.00 H new ATOM 0 HD11 ILE W 558 4.306 7.616 -7.244 1.00 0.00 H new ATOM 0 HD12 ILE W 558 2.741 6.972 -7.796 1.00 0.00 H new ATOM 0 HD13 ILE W 558 3.048 7.197 -6.057 1.00 0.00 H new ATOM 594 N ASP W 559 0.500 3.524 -4.823 1.00 0.00 N ATOM 595 CA ASP W 559 -0.502 2.512 -4.519 1.00 0.00 C ATOM 596 C ASP W 559 -1.158 1.989 -5.798 1.00 0.00 C ATOM 597 O ASP W 559 -1.783 2.752 -6.533 1.00 0.00 O ATOM 598 CB ASP W 559 -1.568 3.098 -3.591 1.00 0.00 C ATOM 599 CG ASP W 559 -2.181 4.369 -4.143 1.00 0.00 C ATOM 600 OD1 ASP W 559 -2.991 4.276 -5.089 1.00 0.00 O ATOM 601 OD2 ASP W 559 -1.852 5.459 -3.628 1.00 0.00 O ATOM 0 H ASP W 559 0.115 4.429 -5.094 1.00 0.00 H new ATOM 0 HA ASP W 559 -0.006 1.678 -4.022 1.00 0.00 H new ATOM 0 HB2 ASP W 559 -2.353 2.359 -3.432 1.00 0.00 H new ATOM 0 HB3 ASP W 559 -1.124 3.305 -2.618 1.00 0.00 H new ATOM 606 N PRO W 560 -1.031 0.680 -6.085 1.00 0.00 N ATOM 607 CA PRO W 560 -1.624 0.082 -7.283 1.00 0.00 C ATOM 608 C PRO W 560 -3.114 0.391 -7.399 1.00 0.00 C ATOM 609 O PRO W 560 -3.637 0.576 -8.497 1.00 0.00 O ATOM 610 CB PRO W 560 -1.402 -1.427 -7.106 1.00 0.00 C ATOM 611 CG PRO W 560 -0.935 -1.612 -5.697 1.00 0.00 C ATOM 612 CD PRO W 560 -0.311 -0.314 -5.279 1.00 0.00 C ATOM 0 HA PRO W 560 -1.171 0.477 -8.193 1.00 0.00 H new ATOM 0 HB2 PRO W 560 -2.323 -1.981 -7.288 1.00 0.00 H new ATOM 0 HB3 PRO W 560 -0.662 -1.798 -7.815 1.00 0.00 H new ATOM 0 HG2 PRO W 560 -1.768 -1.870 -5.043 1.00 0.00 H new ATOM 0 HG3 PRO W 560 -0.214 -2.427 -5.631 1.00 0.00 H new ATOM 0 HD2 PRO W 560 -0.435 -0.133 -4.211 1.00 0.00 H new ATOM 0 HD3 PRO W 560 0.760 -0.298 -5.482 1.00 0.00 H new ATOM 620 N ARG W 561 -3.791 0.448 -6.256 1.00 0.00 N ATOM 621 CA ARG W 561 -5.221 0.736 -6.227 1.00 0.00 C ATOM 622 C ARG W 561 -5.546 1.973 -7.059 1.00 0.00 C ATOM 623 O ARG W 561 -6.626 2.076 -7.641 1.00 0.00 O ATOM 624 CB ARG W 561 -5.697 0.938 -4.786 1.00 0.00 C ATOM 625 CG ARG W 561 -4.672 1.615 -3.893 1.00 0.00 C ATOM 626 CD ARG W 561 -5.330 2.581 -2.921 1.00 0.00 C ATOM 627 NE ARG W 561 -5.397 2.037 -1.569 1.00 0.00 N ATOM 628 CZ ARG W 561 -5.462 2.787 -0.471 1.00 0.00 C ATOM 629 NH1 ARG W 561 -5.513 4.109 -0.567 1.00 0.00 N ATOM 630 NH2 ARG W 561 -5.489 2.213 0.723 1.00 0.00 N ATOM 0 H ARG W 561 -3.372 0.299 -5.338 1.00 0.00 H new ATOM 0 HA ARG W 561 -5.744 -0.118 -6.658 1.00 0.00 H new ATOM 0 HB2 ARG W 561 -6.609 1.535 -4.794 1.00 0.00 H new ATOM 0 HB3 ARG W 561 -5.954 -0.031 -4.359 1.00 0.00 H new ATOM 0 HG2 ARG W 561 -4.117 0.859 -3.337 1.00 0.00 H new ATOM 0 HG3 ARG W 561 -3.950 2.152 -4.508 1.00 0.00 H new ATOM 0 HD2 ARG W 561 -4.772 3.517 -2.907 1.00 0.00 H new ATOM 0 HD3 ARG W 561 -6.337 2.814 -3.268 1.00 0.00 H new ATOM 0 HE ARG W 561 -5.394 1.023 -1.459 1.00 0.00 H new ATOM 0 HH11 ARG W 561 -5.503 4.554 -1.485 1.00 0.00 H new ATOM 0 HH12 ARG W 561 -5.563 4.680 0.277 1.00 0.00 H new ATOM 0 HH21 ARG W 561 -5.460 1.196 0.801 1.00 0.00 H new ATOM 0 HH22 ARG W 561 -5.539 2.788 1.564 1.00 0.00 H new ATOM 644 N ASN W 562 -4.604 2.910 -7.112 1.00 0.00 N ATOM 645 CA ASN W 562 -4.791 4.140 -7.876 1.00 0.00 C ATOM 646 C ASN W 562 -3.578 4.423 -8.754 1.00 0.00 C ATOM 647 O ASN W 562 -3.665 4.391 -9.982 1.00 0.00 O ATOM 648 CB ASN W 562 -5.042 5.324 -6.937 1.00 0.00 C ATOM 649 CG ASN W 562 -5.875 4.942 -5.728 1.00 0.00 C ATOM 650 OD1 ASN W 562 -7.014 4.495 -5.862 1.00 0.00 O ATOM 651 ND2 ASN W 562 -5.309 5.118 -4.541 1.00 0.00 N ATOM 0 H ASN W 562 -3.705 2.842 -6.636 1.00 0.00 H new ATOM 0 HA ASN W 562 -5.662 4.007 -8.518 1.00 0.00 H new ATOM 0 HB2 ASN W 562 -4.086 5.727 -6.603 1.00 0.00 H new ATOM 0 HB3 ASN W 562 -5.548 6.118 -7.486 1.00 0.00 H new ATOM 0 HD21 ASN W 562 -5.821 4.880 -3.692 1.00 0.00 H new ATOM 0 HD22 ASN W 562 -4.362 5.492 -4.478 1.00 0.00 H new ATOM 658 N GLY W 563 -2.446 4.701 -8.116 1.00 0.00 N ATOM 659 CA GLY W 563 -1.229 4.986 -8.852 1.00 0.00 C ATOM 660 C GLY W 563 -0.653 6.347 -8.510 1.00 0.00 C ATOM 661 O GLY W 563 -0.149 7.051 -9.384 1.00 0.00 O ATOM 0 H GLY W 563 -2.350 4.734 -7.101 1.00 0.00 H new ATOM 0 HA2 GLY W 563 -0.488 4.216 -8.636 1.00 0.00 H new ATOM 0 HA3 GLY W 563 -1.435 4.940 -9.921 1.00 0.00 H new ATOM 727 N GLY P 228 14.426 6.852 1.207 1.00 0.00 N ATOM 728 CA GLY P 228 13.863 6.458 2.485 1.00 0.00 C ATOM 729 C GLY P 228 12.575 5.669 2.340 1.00 0.00 C ATOM 730 O GLY P 228 11.555 6.025 2.929 1.00 0.00 O ATOM 0 HA2 GLY P 228 14.592 5.858 3.029 1.00 0.00 H new ATOM 0 HA3 GLY P 228 13.673 7.349 3.084 1.00 0.00 H new ATOM 734 N LEU P 229 12.620 4.595 1.557 1.00 0.00 N ATOM 735 CA LEU P 229 11.444 3.756 1.344 1.00 0.00 C ATOM 736 C LEU P 229 11.640 2.372 1.960 1.00 0.00 C ATOM 737 O LEU P 229 11.988 1.418 1.264 1.00 0.00 O ATOM 738 CB LEU P 229 11.142 3.624 -0.151 1.00 0.00 C ATOM 739 CG LEU P 229 10.034 2.628 -0.499 1.00 0.00 C ATOM 740 CD1 LEU P 229 8.666 3.251 -0.273 1.00 0.00 C ATOM 741 CD2 LEU P 229 10.177 2.159 -1.939 1.00 0.00 C ATOM 0 H LEU P 229 13.455 4.285 1.061 1.00 0.00 H new ATOM 0 HA LEU P 229 10.598 4.236 1.835 1.00 0.00 H new ATOM 0 HB2 LEU P 229 10.864 4.604 -0.539 1.00 0.00 H new ATOM 0 HB3 LEU P 229 12.055 3.324 -0.666 1.00 0.00 H new ATOM 0 HG LEU P 229 10.128 1.763 0.157 1.00 0.00 H new ATOM 0 HD11 LEU P 229 7.891 2.528 -0.526 1.00 0.00 H new ATOM 0 HD12 LEU P 229 8.566 3.539 0.773 1.00 0.00 H new ATOM 0 HD13 LEU P 229 8.559 4.133 -0.904 1.00 0.00 H new ATOM 0 HD21 LEU P 229 9.382 1.451 -2.172 1.00 0.00 H new ATOM 0 HD22 LEU P 229 10.108 3.016 -2.609 1.00 0.00 H new ATOM 0 HD23 LEU P 229 11.144 1.674 -2.069 1.00 0.00 H new ATOM 753 N PRO P 230 11.410 2.243 3.278 1.00 0.00 N ATOM 754 CA PRO P 230 11.556 0.968 3.984 1.00 0.00 C ATOM 755 C PRO P 230 10.938 -0.194 3.214 1.00 0.00 C ATOM 756 O PRO P 230 9.722 -0.387 3.228 1.00 0.00 O ATOM 757 CB PRO P 230 10.798 1.212 5.289 1.00 0.00 C ATOM 758 CG PRO P 230 10.953 2.673 5.538 1.00 0.00 C ATOM 759 CD PRO P 230 10.983 3.329 4.181 1.00 0.00 C ATOM 0 HA PRO P 230 12.600 0.688 4.123 1.00 0.00 H new ATOM 0 HB2 PRO P 230 9.748 0.933 5.197 1.00 0.00 H new ATOM 0 HB3 PRO P 230 11.214 0.623 6.106 1.00 0.00 H new ATOM 0 HG2 PRO P 230 10.127 3.056 6.137 1.00 0.00 H new ATOM 0 HG3 PRO P 230 11.870 2.879 6.090 1.00 0.00 H new ATOM 0 HD2 PRO P 230 10.004 3.719 3.903 1.00 0.00 H new ATOM 0 HD3 PRO P 230 11.679 4.167 4.157 1.00 0.00 H new ATOM 767 N SER P 231 11.785 -0.964 2.538 1.00 0.00 N ATOM 768 CA SER P 231 11.326 -2.105 1.756 1.00 0.00 C ATOM 769 C SER P 231 10.424 -3.013 2.581 1.00 0.00 C ATOM 770 O SER P 231 10.235 -2.803 3.779 1.00 0.00 O ATOM 771 CB SER P 231 12.520 -2.899 1.225 1.00 0.00 C ATOM 772 OG SER P 231 13.558 -2.033 0.794 1.00 0.00 O ATOM 0 H SER P 231 12.794 -0.818 2.517 1.00 0.00 H new ATOM 0 HA SER P 231 10.747 -1.722 0.915 1.00 0.00 H new ATOM 0 HB2 SER P 231 12.895 -3.562 2.004 1.00 0.00 H new ATOM 0 HB3 SER P 231 12.201 -3.530 0.396 1.00 0.00 H new ATOM 0 HG SER P 231 14.180 -1.874 1.534 1.00 0.00 H new