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 Set 1.1: W 536 SER OG : rot 114:sc= 1.08 USER MOD Set 1.2: W 550 HIS : no HE2:sc= 0.498 K(o=1.6,f=-2.2) USER MOD Single : P 231 SER OG : rot 56:sc= 0.466 USER MOD Single : W 537 MET CE :methyl -172:sc= 0 (180deg=-0.0292) USER MOD Single : W 538 GLN : amide:sc= -0.149 K(o=-0.15,f=-3.3!) USER MOD Single : W 542 ASN : amide:sc= 0.471 K(o=0.47,f=-0.71) USER MOD Single : W 545 THR OG1 : rot 180:sc= 0.0598 USER MOD Single : W 552 SER OG : rot 180:sc= 0 USER MOD Single : W 555 THR OG1 : rot 174:sc= -0.559 USER MOD Single : W 556 THR OG1 : rot 180:sc= -0.0245 USER MOD Single : W 562 ASN : amide:sc= -1.58 K(o=-1.6,f=-3.2!) USER MOD ----------------------------------------------------------------- ATOM 127 N LEU W 531 -6.251 -2.357 -0.789 1.00 0.00 N ATOM 128 CA LEU W 531 -4.989 -2.983 -1.170 1.00 0.00 C ATOM 129 C LEU W 531 -5.235 -4.196 -2.071 1.00 0.00 C ATOM 130 O LEU W 531 -5.788 -5.202 -1.626 1.00 0.00 O ATOM 131 CB LEU W 531 -4.213 -3.418 0.076 1.00 0.00 C ATOM 132 CG LEU W 531 -4.408 -2.536 1.312 1.00 0.00 C ATOM 133 CD1 LEU W 531 -4.196 -3.346 2.581 1.00 0.00 C ATOM 134 CD2 LEU W 531 -3.460 -1.348 1.271 1.00 0.00 C ATOM 0 HA LEU W 531 -4.401 -2.249 -1.721 1.00 0.00 H new ATOM 0 HB2 LEU W 531 -4.506 -4.437 0.328 1.00 0.00 H new ATOM 0 HB3 LEU W 531 -3.151 -3.442 -0.168 1.00 0.00 H new ATOM 0 HG LEU W 531 -5.431 -2.160 1.312 1.00 0.00 H new ATOM 0 HD11 LEU W 531 -4.338 -2.704 3.450 1.00 0.00 H new ATOM 0 HD12 LEU W 531 -4.914 -4.166 2.614 1.00 0.00 H new ATOM 0 HD13 LEU W 531 -3.184 -3.750 2.590 1.00 0.00 H new ATOM 0 HD21 LEU W 531 -3.611 -0.731 2.157 1.00 0.00 H new ATOM 0 HD22 LEU W 531 -2.430 -1.705 1.249 1.00 0.00 H new ATOM 0 HD23 LEU W 531 -3.658 -0.755 0.378 1.00 0.00 H new ATOM 146 N PRO W 532 -4.833 -4.116 -3.352 1.00 0.00 N ATOM 147 CA PRO W 532 -5.017 -5.213 -4.314 1.00 0.00 C ATOM 148 C PRO W 532 -4.581 -6.570 -3.751 1.00 0.00 C ATOM 149 O PRO W 532 -4.135 -6.663 -2.607 1.00 0.00 O ATOM 150 CB PRO W 532 -4.138 -4.777 -5.489 1.00 0.00 C ATOM 151 CG PRO W 532 -4.170 -3.293 -5.432 1.00 0.00 C ATOM 152 CD PRO W 532 -4.176 -2.949 -3.971 1.00 0.00 C ATOM 0 HA PRO W 532 -6.062 -5.367 -4.584 1.00 0.00 H new ATOM 0 HB2 PRO W 532 -3.122 -5.158 -5.390 1.00 0.00 H new ATOM 0 HB3 PRO W 532 -4.527 -5.148 -6.437 1.00 0.00 H new ATOM 0 HG2 PRO W 532 -3.303 -2.862 -5.933 1.00 0.00 H new ATOM 0 HG3 PRO W 532 -5.055 -2.900 -5.932 1.00 0.00 H new ATOM 0 HD2 PRO W 532 -3.166 -2.805 -3.587 1.00 0.00 H new ATOM 0 HD3 PRO W 532 -4.725 -2.028 -3.777 1.00 0.00 H new ATOM 160 N PRO W 533 -4.722 -7.649 -4.545 1.00 0.00 N ATOM 161 CA PRO W 533 -4.368 -9.007 -4.129 1.00 0.00 C ATOM 162 C PRO W 533 -3.146 -9.095 -3.231 1.00 0.00 C ATOM 163 O PRO W 533 -3.229 -9.547 -2.090 1.00 0.00 O ATOM 164 CB PRO W 533 -4.106 -9.695 -5.461 1.00 0.00 C ATOM 165 CG PRO W 533 -5.080 -9.062 -6.392 1.00 0.00 C ATOM 166 CD PRO W 533 -5.257 -7.638 -5.923 1.00 0.00 C ATOM 0 HA PRO W 533 -5.154 -9.454 -3.521 1.00 0.00 H new ATOM 0 HB2 PRO W 533 -3.079 -9.543 -5.794 1.00 0.00 H new ATOM 0 HB3 PRO W 533 -4.262 -10.772 -5.392 1.00 0.00 H new ATOM 0 HG2 PRO W 533 -4.711 -9.090 -7.417 1.00 0.00 H new ATOM 0 HG3 PRO W 533 -6.031 -9.595 -6.381 1.00 0.00 H new ATOM 0 HD2 PRO W 533 -4.713 -6.938 -6.557 1.00 0.00 H new ATOM 0 HD3 PRO W 533 -6.305 -7.338 -5.943 1.00 0.00 H new ATOM 174 N ARG W 534 -2.019 -8.678 -3.759 1.00 0.00 N ATOM 175 CA ARG W 534 -0.767 -8.722 -3.015 1.00 0.00 C ATOM 176 C ARG W 534 -0.240 -7.322 -2.778 1.00 0.00 C ATOM 177 O ARG W 534 0.743 -6.904 -3.388 1.00 0.00 O ATOM 178 CB ARG W 534 0.272 -9.553 -3.770 1.00 0.00 C ATOM 179 CG ARG W 534 -0.048 -11.037 -3.809 1.00 0.00 C ATOM 180 CD ARG W 534 0.525 -11.764 -2.603 1.00 0.00 C ATOM 181 NE ARG W 534 0.078 -13.152 -2.536 1.00 0.00 N ATOM 182 CZ ARG W 534 0.554 -14.117 -3.317 1.00 0.00 C ATOM 183 NH1 ARG W 534 1.488 -13.844 -4.216 1.00 0.00 N ATOM 184 NH2 ARG W 534 0.096 -15.355 -3.196 1.00 0.00 N ATOM 0 H ARG W 534 -1.936 -8.302 -4.704 1.00 0.00 H new ATOM 0 HA ARG W 534 -0.958 -9.190 -2.050 1.00 0.00 H new ATOM 0 HB2 ARG W 534 0.351 -9.180 -4.791 1.00 0.00 H new ATOM 0 HB3 ARG W 534 1.247 -9.412 -3.303 1.00 0.00 H new ATOM 0 HG2 ARG W 534 -1.129 -11.176 -3.839 1.00 0.00 H new ATOM 0 HG3 ARG W 534 0.355 -11.473 -4.723 1.00 0.00 H new ATOM 0 HD2 ARG W 534 1.614 -11.736 -2.647 1.00 0.00 H new ATOM 0 HD3 ARG W 534 0.229 -11.244 -1.692 1.00 0.00 H new ATOM 0 HE ARG W 534 -0.639 -13.395 -1.852 1.00 0.00 H new ATOM 0 HH11 ARG W 534 1.843 -12.892 -4.310 1.00 0.00 H new ATOM 0 HH12 ARG W 534 1.852 -14.585 -4.814 1.00 0.00 H new ATOM 0 HH21 ARG W 534 -0.622 -15.568 -2.503 1.00 0.00 H new ATOM 0 HH22 ARG W 534 0.462 -16.095 -3.795 1.00 0.00 H new ATOM 198 N TRP W 535 -0.906 -6.594 -1.894 1.00 0.00 N ATOM 199 CA TRP W 535 -0.507 -5.234 -1.593 1.00 0.00 C ATOM 200 C TRP W 535 -1.010 -4.785 -0.228 1.00 0.00 C ATOM 201 O TRP W 535 -2.039 -5.254 0.256 1.00 0.00 O ATOM 202 CB TRP W 535 -1.016 -4.299 -2.683 1.00 0.00 C ATOM 203 CG TRP W 535 -0.225 -4.412 -3.945 1.00 0.00 C ATOM 204 CD1 TRP W 535 -0.500 -5.202 -5.023 1.00 0.00 C ATOM 205 CD2 TRP W 535 0.987 -3.721 -4.251 1.00 0.00 C ATOM 206 NE1 TRP W 535 0.466 -5.037 -5.986 1.00 0.00 N ATOM 207 CE2 TRP W 535 1.389 -4.129 -5.536 1.00 0.00 C ATOM 208 CE3 TRP W 535 1.766 -2.790 -3.564 1.00 0.00 C ATOM 209 CZ2 TRP W 535 2.539 -3.636 -6.146 1.00 0.00 C ATOM 210 CZ3 TRP W 535 2.908 -2.302 -4.169 1.00 0.00 C ATOM 211 CH2 TRP W 535 3.286 -2.725 -5.450 1.00 0.00 C ATOM 0 H TRP W 535 -1.721 -6.923 -1.377 1.00 0.00 H new ATOM 0 HA TRP W 535 0.582 -5.199 -1.562 1.00 0.00 H new ATOM 0 HB2 TRP W 535 -2.062 -4.524 -2.892 1.00 0.00 H new ATOM 0 HB3 TRP W 535 -0.977 -3.271 -2.324 1.00 0.00 H new ATOM 0 HD1 TRP W 535 -1.352 -5.860 -5.107 1.00 0.00 H new ATOM 0 HE1 TRP W 535 0.492 -5.512 -6.888 1.00 0.00 H new ATOM 0 HE3 TRP W 535 1.481 -2.457 -2.577 1.00 0.00 H new ATOM 0 HZ2 TRP W 535 2.831 -3.961 -7.134 1.00 0.00 H new ATOM 0 HZ3 TRP W 535 3.520 -1.582 -3.646 1.00 0.00 H new ATOM 0 HH2 TRP W 535 4.184 -2.324 -5.897 1.00 0.00 H new ATOM 222 N SER W 536 -0.266 -3.871 0.382 1.00 0.00 N ATOM 223 CA SER W 536 -0.615 -3.342 1.693 1.00 0.00 C ATOM 224 C SER W 536 -0.168 -1.891 1.813 1.00 0.00 C ATOM 225 O SER W 536 0.300 -1.295 0.842 1.00 0.00 O ATOM 226 CB SER W 536 0.034 -4.184 2.793 1.00 0.00 C ATOM 227 OG SER W 536 -0.765 -5.310 3.113 1.00 0.00 O ATOM 0 H SER W 536 0.588 -3.479 -0.014 1.00 0.00 H new ATOM 0 HA SER W 536 -1.698 -3.386 1.809 1.00 0.00 H new ATOM 0 HB2 SER W 536 1.020 -4.515 2.468 1.00 0.00 H new ATOM 0 HB3 SER W 536 0.180 -3.573 3.684 1.00 0.00 H new ATOM 0 HG SER W 536 -0.296 -6.129 2.849 1.00 0.00 H new ATOM 233 N MET W 537 -0.310 -1.326 3.003 1.00 0.00 N ATOM 234 CA MET W 537 0.083 0.056 3.237 1.00 0.00 C ATOM 235 C MET W 537 0.675 0.226 4.631 1.00 0.00 C ATOM 236 O MET W 537 0.071 -0.170 5.628 1.00 0.00 O ATOM 237 CB MET W 537 -1.117 0.984 3.059 1.00 0.00 C ATOM 238 CG MET W 537 -1.299 1.471 1.632 1.00 0.00 C ATOM 239 SD MET W 537 -1.402 3.267 1.521 1.00 0.00 S ATOM 240 CE MET W 537 -2.923 3.575 2.416 1.00 0.00 C ATOM 0 H MET W 537 -0.693 -1.802 3.820 1.00 0.00 H new ATOM 0 HA MET W 537 0.848 0.320 2.506 1.00 0.00 H new ATOM 0 HB2 MET W 537 -2.020 0.462 3.374 1.00 0.00 H new ATOM 0 HB3 MET W 537 -1.001 1.845 3.717 1.00 0.00 H new ATOM 0 HG2 MET W 537 -0.466 1.120 1.023 1.00 0.00 H new ATOM 0 HG3 MET W 537 -2.205 1.032 1.215 1.00 0.00 H new ATOM 0 HE1 MET W 537 -3.199 4.625 2.314 1.00 0.00 H new ATOM 0 HE2 MET W 537 -3.718 2.950 2.009 1.00 0.00 H new ATOM 0 HE3 MET W 537 -2.779 3.338 3.470 1.00 0.00 H new ATOM 250 N GLN W 538 1.864 0.816 4.693 1.00 0.00 N ATOM 251 CA GLN W 538 2.543 1.037 5.964 1.00 0.00 C ATOM 252 C GLN W 538 3.230 2.398 5.985 1.00 0.00 C ATOM 253 O GLN W 538 3.753 2.856 4.969 1.00 0.00 O ATOM 254 CB GLN W 538 3.572 -0.068 6.212 1.00 0.00 C ATOM 255 CG GLN W 538 3.414 -0.757 7.556 1.00 0.00 C ATOM 256 CD GLN W 538 4.631 -1.578 7.935 1.00 0.00 C ATOM 257 OE1 GLN W 538 5.391 -2.019 7.073 1.00 0.00 O ATOM 258 NE2 GLN W 538 4.823 -1.787 9.233 1.00 0.00 N ATOM 0 H GLN W 538 2.377 1.150 3.877 1.00 0.00 H new ATOM 0 HA GLN W 538 1.795 1.015 6.756 1.00 0.00 H new ATOM 0 HB2 GLN W 538 3.491 -0.812 5.420 1.00 0.00 H new ATOM 0 HB3 GLN W 538 4.573 0.358 6.147 1.00 0.00 H new ATOM 0 HG2 GLN W 538 3.232 -0.007 8.326 1.00 0.00 H new ATOM 0 HG3 GLN W 538 2.538 -1.404 7.528 1.00 0.00 H new ATOM 0 HE21 GLN W 538 4.168 -1.403 9.914 1.00 0.00 H new ATOM 0 HE22 GLN W 538 5.626 -2.332 9.549 1.00 0.00 H new ATOM 267 N VAL W 539 3.224 3.040 7.148 1.00 0.00 N ATOM 268 CA VAL W 539 3.848 4.349 7.301 1.00 0.00 C ATOM 269 C VAL W 539 5.321 4.211 7.674 1.00 0.00 C ATOM 270 O VAL W 539 5.672 3.489 8.608 1.00 0.00 O ATOM 271 CB VAL W 539 3.122 5.192 8.371 1.00 0.00 C ATOM 272 CG1 VAL W 539 3.042 4.438 9.690 1.00 0.00 C ATOM 273 CG2 VAL W 539 3.810 6.537 8.557 1.00 0.00 C ATOM 0 H VAL W 539 2.794 2.675 7.998 1.00 0.00 H new ATOM 0 HA VAL W 539 3.771 4.859 6.341 1.00 0.00 H new ATOM 0 HB VAL W 539 2.105 5.377 8.025 1.00 0.00 H new ATOM 0 HG11 VAL W 539 2.526 5.051 10.429 1.00 0.00 H new ATOM 0 HG12 VAL W 539 2.493 3.507 9.544 1.00 0.00 H new ATOM 0 HG13 VAL W 539 4.049 4.214 10.043 1.00 0.00 H new ATOM 0 HG21 VAL W 539 3.281 7.114 9.316 1.00 0.00 H new ATOM 0 HG22 VAL W 539 4.840 6.378 8.875 1.00 0.00 H new ATOM 0 HG23 VAL W 539 3.802 7.084 7.614 1.00 0.00 H new ATOM 283 N ALA W 540 6.182 4.903 6.936 1.00 0.00 N ATOM 284 CA ALA W 540 7.617 4.853 7.188 1.00 0.00 C ATOM 285 C ALA W 540 8.093 6.104 7.921 1.00 0.00 C ATOM 286 O ALA W 540 7.333 7.056 8.100 1.00 0.00 O ATOM 287 CB ALA W 540 8.377 4.686 5.881 1.00 0.00 C ATOM 0 H ALA W 540 5.911 5.505 6.159 1.00 0.00 H new ATOM 0 HA ALA W 540 7.817 3.992 7.826 1.00 0.00 H new ATOM 0 HB1 ALA W 540 9.447 4.650 6.084 1.00 0.00 H new ATOM 0 HB2 ALA W 540 8.069 3.760 5.397 1.00 0.00 H new ATOM 0 HB3 ALA W 540 8.161 5.528 5.224 1.00 0.00 H new ATOM 293 N PRO W 541 9.366 6.120 8.351 1.00 0.00 N ATOM 294 CA PRO W 541 9.945 7.261 9.060 1.00 0.00 C ATOM 295 C PRO W 541 10.285 8.409 8.116 1.00 0.00 C ATOM 296 O PRO W 541 10.388 9.562 8.535 1.00 0.00 O ATOM 297 CB PRO W 541 11.215 6.680 9.677 1.00 0.00 C ATOM 298 CG PRO W 541 11.619 5.588 8.745 1.00 0.00 C ATOM 299 CD PRO W 541 10.343 5.028 8.173 1.00 0.00 C ATOM 0 HA PRO W 541 9.257 7.687 9.791 1.00 0.00 H new ATOM 0 HB2 PRO W 541 11.995 7.436 9.764 1.00 0.00 H new ATOM 0 HB3 PRO W 541 11.029 6.297 10.680 1.00 0.00 H new ATOM 0 HG2 PRO W 541 12.265 5.970 7.954 1.00 0.00 H new ATOM 0 HG3 PRO W 541 12.181 4.816 9.271 1.00 0.00 H new ATOM 0 HD2 PRO W 541 10.459 4.763 7.122 1.00 0.00 H new ATOM 0 HD3 PRO W 541 10.033 4.124 8.698 1.00 0.00 H new ATOM 307 N ASN W 542 10.455 8.083 6.839 1.00 0.00 N ATOM 308 CA ASN W 542 10.781 9.083 5.828 1.00 0.00 C ATOM 309 C ASN W 542 9.826 10.269 5.912 1.00 0.00 C ATOM 310 O ASN W 542 10.239 11.422 5.785 1.00 0.00 O ATOM 311 CB ASN W 542 10.720 8.461 4.434 1.00 0.00 C ATOM 312 CG ASN W 542 11.193 9.411 3.353 1.00 0.00 C ATOM 313 OD1 ASN W 542 12.040 10.272 3.593 1.00 0.00 O ATOM 314 ND2 ASN W 542 10.646 9.260 2.153 1.00 0.00 N ATOM 0 H ASN W 542 10.372 7.132 6.479 1.00 0.00 H new ATOM 0 HA ASN W 542 11.793 9.441 6.015 1.00 0.00 H new ATOM 0 HB2 ASN W 542 11.333 7.560 4.415 1.00 0.00 H new ATOM 0 HB3 ASN W 542 9.696 8.155 4.221 1.00 0.00 H new ATOM 0 HD21 ASN W 542 10.924 9.871 1.385 1.00 0.00 H new ATOM 0 HD22 ASN W 542 9.947 8.533 1.999 1.00 0.00 H new ATOM 321 N GLY W 543 8.548 9.978 6.129 1.00 0.00 N ATOM 322 CA GLY W 543 7.558 11.032 6.229 1.00 0.00 C ATOM 323 C GLY W 543 6.282 10.720 5.470 1.00 0.00 C ATOM 324 O GLY W 543 5.263 11.382 5.666 1.00 0.00 O ATOM 0 H GLY W 543 8.181 9.032 6.237 1.00 0.00 H new ATOM 0 HA2 GLY W 543 7.318 11.199 7.279 1.00 0.00 H new ATOM 0 HA3 GLY W 543 7.984 11.960 5.848 1.00 0.00 H new ATOM 328 N ARG W 544 6.328 9.712 4.600 1.00 0.00 N ATOM 329 CA ARG W 544 5.155 9.335 3.819 1.00 0.00 C ATOM 330 C ARG W 544 4.903 7.829 3.889 1.00 0.00 C ATOM 331 O ARG W 544 5.814 7.048 4.160 1.00 0.00 O ATOM 332 CB ARG W 544 5.313 9.798 2.359 1.00 0.00 C ATOM 333 CG ARG W 544 6.082 8.833 1.464 1.00 0.00 C ATOM 334 CD ARG W 544 6.252 9.391 0.059 1.00 0.00 C ATOM 335 NE ARG W 544 7.184 10.515 0.025 1.00 0.00 N ATOM 336 CZ ARG W 544 7.640 11.057 -1.099 1.00 0.00 C ATOM 337 NH1 ARG W 544 7.246 10.584 -2.274 1.00 0.00 N ATOM 338 NH2 ARG W 544 8.490 12.075 -1.050 1.00 0.00 N ATOM 0 H ARG W 544 7.158 9.147 4.420 1.00 0.00 H new ATOM 0 HA ARG W 544 4.286 9.834 4.249 1.00 0.00 H new ATOM 0 HB2 ARG W 544 4.322 9.956 1.933 1.00 0.00 H new ATOM 0 HB3 ARG W 544 5.821 10.762 2.351 1.00 0.00 H new ATOM 0 HG2 ARG W 544 7.062 8.634 1.899 1.00 0.00 H new ATOM 0 HG3 ARG W 544 5.555 7.880 1.417 1.00 0.00 H new ATOM 0 HD2 ARG W 544 6.611 8.603 -0.603 1.00 0.00 H new ATOM 0 HD3 ARG W 544 5.283 9.712 -0.323 1.00 0.00 H new ATOM 0 HE ARG W 544 7.502 10.905 0.912 1.00 0.00 H new ATOM 0 HH11 ARG W 544 6.592 9.803 -2.316 1.00 0.00 H new ATOM 0 HH12 ARG W 544 7.597 11.002 -3.136 1.00 0.00 H new ATOM 0 HH21 ARG W 544 8.794 12.442 -0.148 1.00 0.00 H new ATOM 0 HH22 ARG W 544 8.839 12.490 -1.914 1.00 0.00 H new ATOM 352 N THR W 545 3.656 7.435 3.642 1.00 0.00 N ATOM 353 CA THR W 545 3.278 6.027 3.672 1.00 0.00 C ATOM 354 C THR W 545 3.653 5.333 2.372 1.00 0.00 C ATOM 355 O THR W 545 3.625 5.939 1.301 1.00 0.00 O ATOM 356 CB THR W 545 1.770 5.845 3.905 1.00 0.00 C ATOM 357 OG1 THR W 545 1.049 6.958 3.362 1.00 0.00 O ATOM 358 CG2 THR W 545 1.462 5.710 5.388 1.00 0.00 C ATOM 0 H THR W 545 2.891 8.072 3.419 1.00 0.00 H new ATOM 0 HA THR W 545 3.823 5.579 4.502 1.00 0.00 H new ATOM 0 HB THR W 545 1.457 4.931 3.401 1.00 0.00 H new ATOM 0 HG1 THR W 545 0.089 6.832 3.514 1.00 0.00 H new ATOM 0 HG21 THR W 545 0.388 5.582 5.526 1.00 0.00 H new ATOM 0 HG22 THR W 545 1.986 4.843 5.791 1.00 0.00 H new ATOM 0 HG23 THR W 545 1.791 6.608 5.911 1.00 0.00 H new ATOM 366 N PHE W 546 4.006 4.059 2.472 1.00 0.00 N ATOM 367 CA PHE W 546 4.389 3.283 1.305 1.00 0.00 C ATOM 368 C PHE W 546 3.564 2.007 1.197 1.00 0.00 C ATOM 369 O PHE W 546 3.008 1.530 2.187 1.00 0.00 O ATOM 370 CB PHE W 546 5.870 2.927 1.378 1.00 0.00 C ATOM 371 CG PHE W 546 6.254 2.253 2.664 1.00 0.00 C ATOM 372 CD1 PHE W 546 6.316 2.972 3.848 1.00 0.00 C ATOM 373 CD2 PHE W 546 6.549 0.899 2.690 1.00 0.00 C ATOM 374 CE1 PHE W 546 6.666 2.351 5.032 1.00 0.00 C ATOM 375 CE2 PHE W 546 6.901 0.275 3.872 1.00 0.00 C ATOM 376 CZ PHE W 546 6.959 1.001 5.043 1.00 0.00 C ATOM 0 H PHE W 546 4.035 3.542 3.351 1.00 0.00 H new ATOM 0 HA PHE W 546 4.201 3.892 0.421 1.00 0.00 H new ATOM 0 HB2 PHE W 546 6.121 2.273 0.543 1.00 0.00 H new ATOM 0 HB3 PHE W 546 6.461 3.835 1.260 1.00 0.00 H new ATOM 0 HD1 PHE W 546 6.089 4.028 3.845 1.00 0.00 H new ATOM 0 HD2 PHE W 546 6.503 0.325 1.776 1.00 0.00 H new ATOM 0 HE1 PHE W 546 6.710 2.921 5.948 1.00 0.00 H new ATOM 0 HE2 PHE W 546 7.130 -0.780 3.878 1.00 0.00 H new ATOM 0 HZ PHE W 546 7.233 0.515 5.968 1.00 0.00 H new ATOM 386 N PHE W 547 3.500 1.453 -0.007 1.00 0.00 N ATOM 387 CA PHE W 547 2.755 0.223 -0.243 1.00 0.00 C ATOM 388 C PHE W 547 3.677 -0.983 -0.123 1.00 0.00 C ATOM 389 O PHE W 547 4.892 -0.858 -0.274 1.00 0.00 O ATOM 390 CB PHE W 547 2.105 0.251 -1.626 1.00 0.00 C ATOM 391 CG PHE W 547 0.644 0.594 -1.596 1.00 0.00 C ATOM 392 CD1 PHE W 547 0.233 1.903 -1.412 1.00 0.00 C ATOM 393 CD2 PHE W 547 -0.318 -0.392 -1.748 1.00 0.00 C ATOM 394 CE1 PHE W 547 -1.111 2.225 -1.382 1.00 0.00 C ATOM 395 CE2 PHE W 547 -1.663 -0.076 -1.719 1.00 0.00 C ATOM 396 CZ PHE W 547 -2.059 1.234 -1.535 1.00 0.00 C ATOM 0 H PHE W 547 3.955 1.836 -0.836 1.00 0.00 H new ATOM 0 HA PHE W 547 1.971 0.143 0.510 1.00 0.00 H new ATOM 0 HB2 PHE W 547 2.627 0.977 -2.249 1.00 0.00 H new ATOM 0 HB3 PHE W 547 2.231 -0.724 -2.098 1.00 0.00 H new ATOM 0 HD1 PHE W 547 0.971 2.682 -1.290 1.00 0.00 H new ATOM 0 HD2 PHE W 547 -0.013 -1.418 -1.891 1.00 0.00 H new ATOM 0 HE1 PHE W 547 -1.419 3.250 -1.239 1.00 0.00 H new ATOM 0 HE2 PHE W 547 -2.404 -0.853 -1.840 1.00 0.00 H new ATOM 0 HZ PHE W 547 -3.110 1.483 -1.511 1.00 0.00 H new ATOM 406 N ILE W 548 3.101 -2.146 0.152 1.00 0.00 N ATOM 407 CA ILE W 548 3.891 -3.364 0.293 1.00 0.00 C ATOM 408 C ILE W 548 3.393 -4.462 -0.638 1.00 0.00 C ATOM 409 O ILE W 548 2.345 -5.057 -0.403 1.00 0.00 O ATOM 410 CB ILE W 548 3.864 -3.879 1.745 1.00 0.00 C ATOM 411 CG1 ILE W 548 4.400 -2.800 2.691 1.00 0.00 C ATOM 412 CG2 ILE W 548 4.665 -5.170 1.870 1.00 0.00 C ATOM 413 CD1 ILE W 548 4.713 -3.302 4.087 1.00 0.00 C ATOM 0 H ILE W 548 2.097 -2.273 0.281 1.00 0.00 H new ATOM 0 HA ILE W 548 4.916 -3.110 0.022 1.00 0.00 H new ATOM 0 HB ILE W 548 2.834 -4.100 2.025 1.00 0.00 H new ATOM 0 HG12 ILE W 548 5.304 -2.370 2.260 1.00 0.00 H new ATOM 0 HG13 ILE W 548 3.667 -1.996 2.761 1.00 0.00 H new ATOM 0 HG21 ILE W 548 4.635 -5.519 2.902 1.00 0.00 H new ATOM 0 HG22 ILE W 548 4.235 -5.930 1.218 1.00 0.00 H new ATOM 0 HG23 ILE W 548 5.699 -4.986 1.580 1.00 0.00 H new ATOM 0 HD11 ILE W 548 5.087 -2.478 4.695 1.00 0.00 H new ATOM 0 HD12 ILE W 548 3.807 -3.705 4.540 1.00 0.00 H new ATOM 0 HD13 ILE W 548 5.470 -4.084 4.031 1.00 0.00 H new ATOM 425 N ASP W 549 4.162 -4.735 -1.687 1.00 0.00 N ATOM 426 CA ASP W 549 3.807 -5.770 -2.651 1.00 0.00 C ATOM 427 C ASP W 549 4.083 -7.156 -2.083 1.00 0.00 C ATOM 428 O ASP W 549 5.237 -7.554 -1.920 1.00 0.00 O ATOM 429 CB ASP W 549 4.589 -5.576 -3.951 1.00 0.00 C ATOM 430 CG ASP W 549 4.276 -6.642 -4.982 1.00 0.00 C ATOM 431 OD1 ASP W 549 3.169 -7.219 -4.923 1.00 0.00 O ATOM 432 OD2 ASP W 549 5.137 -6.902 -5.848 1.00 0.00 O ATOM 0 H ASP W 549 5.037 -4.252 -1.891 1.00 0.00 H new ATOM 0 HA ASP W 549 2.741 -5.686 -2.861 1.00 0.00 H new ATOM 0 HB2 ASP W 549 4.359 -4.595 -4.366 1.00 0.00 H new ATOM 0 HB3 ASP W 549 5.657 -5.588 -3.734 1.00 0.00 H new ATOM 437 N HIS W 550 3.017 -7.888 -1.781 1.00 0.00 N ATOM 438 CA HIS W 550 3.144 -9.231 -1.227 1.00 0.00 C ATOM 439 C HIS W 550 3.618 -10.227 -2.284 1.00 0.00 C ATOM 440 O HIS W 550 4.061 -11.328 -1.952 1.00 0.00 O ATOM 441 CB HIS W 550 1.807 -9.687 -0.642 1.00 0.00 C ATOM 442 CG HIS W 550 1.448 -8.993 0.635 1.00 0.00 C ATOM 443 ND1 HIS W 550 1.301 -9.687 1.811 1.00 0.00 N ATOM 444 CD2 HIS W 550 1.222 -7.676 0.868 1.00 0.00 C ATOM 445 CE1 HIS W 550 0.992 -8.788 2.726 1.00 0.00 C ATOM 446 NE2 HIS W 550 0.932 -7.555 2.202 1.00 0.00 N ATOM 0 H HIS W 550 2.055 -7.574 -1.910 1.00 0.00 H new ATOM 0 HA HIS W 550 3.892 -9.197 -0.435 1.00 0.00 H new ATOM 0 HB2 HIS W 550 1.020 -9.512 -1.375 1.00 0.00 H new ATOM 0 HB3 HIS W 550 1.844 -10.762 -0.464 1.00 0.00 H new ATOM 0 HD1 HIS W 550 1.409 -10.692 1.949 1.00 0.00 H new ATOM 0 HD2 HIS W 550 1.263 -6.877 0.142 1.00 0.00 H new ATOM 0 HE1 HIS W 550 0.810 -9.016 3.766 1.00 0.00 H new ATOM 454 N ALA W 551 3.529 -9.842 -3.556 1.00 0.00 N ATOM 455 CA ALA W 551 3.954 -10.712 -4.646 1.00 0.00 C ATOM 456 C ALA W 551 5.460 -10.953 -4.599 1.00 0.00 C ATOM 457 O ALA W 551 5.919 -12.091 -4.689 1.00 0.00 O ATOM 458 CB ALA W 551 3.556 -10.110 -5.985 1.00 0.00 C ATOM 0 H ALA W 551 3.167 -8.936 -3.854 1.00 0.00 H new ATOM 0 HA ALA W 551 3.454 -11.674 -4.529 1.00 0.00 H new ATOM 0 HB1 ALA W 551 3.879 -10.769 -6.791 1.00 0.00 H new ATOM 0 HB2 ALA W 551 2.473 -9.993 -6.024 1.00 0.00 H new ATOM 0 HB3 ALA W 551 4.030 -9.136 -6.101 1.00 0.00 H new ATOM 464 N SER W 552 6.221 -9.874 -4.454 1.00 0.00 N ATOM 465 CA SER W 552 7.676 -9.967 -4.392 1.00 0.00 C ATOM 466 C SER W 552 8.215 -9.349 -3.102 1.00 0.00 C ATOM 467 O SER W 552 9.402 -9.038 -3.005 1.00 0.00 O ATOM 468 CB SER W 552 8.301 -9.270 -5.600 1.00 0.00 C ATOM 469 OG SER W 552 9.133 -10.156 -6.328 1.00 0.00 O ATOM 0 H SER W 552 5.855 -8.925 -4.377 1.00 0.00 H new ATOM 0 HA SER W 552 7.945 -11.023 -4.405 1.00 0.00 H new ATOM 0 HB2 SER W 552 7.514 -8.888 -6.251 1.00 0.00 H new ATOM 0 HB3 SER W 552 8.883 -8.411 -5.267 1.00 0.00 H new ATOM 0 HG SER W 552 9.519 -9.686 -7.096 1.00 0.00 H new ATOM 475 N ARG W 553 7.339 -9.174 -2.116 1.00 0.00 N ATOM 476 CA ARG W 553 7.733 -8.594 -0.835 1.00 0.00 C ATOM 477 C ARG W 553 8.536 -7.312 -1.038 1.00 0.00 C ATOM 478 O ARG W 553 9.619 -7.150 -0.475 1.00 0.00 O ATOM 479 CB ARG W 553 8.553 -9.593 -0.011 1.00 0.00 C ATOM 480 CG ARG W 553 8.261 -11.052 -0.332 1.00 0.00 C ATOM 481 CD ARG W 553 6.927 -11.495 0.246 1.00 0.00 C ATOM 482 NE ARG W 553 7.026 -12.787 0.921 1.00 0.00 N ATOM 483 CZ ARG W 553 5.973 -13.519 1.269 1.00 0.00 C ATOM 484 NH1 ARG W 553 4.746 -13.086 1.009 1.00 0.00 N ATOM 485 NH2 ARG W 553 6.144 -14.684 1.878 1.00 0.00 N ATOM 0 H ARG W 553 6.352 -9.425 -2.179 1.00 0.00 H new ATOM 0 HA ARG W 553 6.820 -8.353 -0.290 1.00 0.00 H new ATOM 0 HB2 ARG W 553 9.613 -9.401 -0.177 1.00 0.00 H new ATOM 0 HB3 ARG W 553 8.360 -9.419 1.048 1.00 0.00 H new ATOM 0 HG2 ARG W 553 8.255 -11.193 -1.413 1.00 0.00 H new ATOM 0 HG3 ARG W 553 9.058 -11.680 0.067 1.00 0.00 H new ATOM 0 HD2 ARG W 553 6.570 -10.744 0.951 1.00 0.00 H new ATOM 0 HD3 ARG W 553 6.189 -11.559 -0.553 1.00 0.00 H new ATOM 0 HE ARG W 553 7.955 -13.147 1.137 1.00 0.00 H new ATOM 0 HH11 ARG W 553 4.610 -12.190 0.541 1.00 0.00 H new ATOM 0 HH12 ARG W 553 3.939 -13.649 1.277 1.00 0.00 H new ATOM 0 HH21 ARG W 553 7.085 -15.020 2.080 1.00 0.00 H new ATOM 0 HH22 ARG W 553 5.334 -15.244 2.144 1.00 0.00 H new ATOM 499 N ARG W 554 7.995 -6.401 -1.841 1.00 0.00 N ATOM 500 CA ARG W 554 8.660 -5.132 -2.112 1.00 0.00 C ATOM 501 C ARG W 554 7.777 -3.964 -1.687 1.00 0.00 C ATOM 502 O ARG W 554 6.623 -4.155 -1.305 1.00 0.00 O ATOM 503 CB ARG W 554 9.003 -5.014 -3.597 1.00 0.00 C ATOM 504 CG ARG W 554 10.049 -6.016 -4.058 1.00 0.00 C ATOM 505 CD ARG W 554 10.175 -6.031 -5.572 1.00 0.00 C ATOM 506 NE ARG W 554 11.121 -5.028 -6.053 1.00 0.00 N ATOM 507 CZ ARG W 554 11.237 -4.676 -7.330 1.00 0.00 C ATOM 508 NH1 ARG W 554 10.467 -5.243 -8.248 1.00 0.00 N ATOM 509 NH2 ARG W 554 12.123 -3.757 -7.688 1.00 0.00 N ATOM 0 H ARG W 554 7.099 -6.518 -2.315 1.00 0.00 H new ATOM 0 HA ARG W 554 9.584 -5.101 -1.534 1.00 0.00 H new ATOM 0 HB2 ARG W 554 8.095 -5.152 -4.184 1.00 0.00 H new ATOM 0 HB3 ARG W 554 9.363 -4.005 -3.800 1.00 0.00 H new ATOM 0 HG2 ARG W 554 11.013 -5.768 -3.614 1.00 0.00 H new ATOM 0 HG3 ARG W 554 9.782 -7.012 -3.704 1.00 0.00 H new ATOM 0 HD2 ARG W 554 10.497 -7.020 -5.899 1.00 0.00 H new ATOM 0 HD3 ARG W 554 9.197 -5.851 -6.019 1.00 0.00 H new ATOM 0 HE ARG W 554 11.727 -4.572 -5.371 1.00 0.00 H new ATOM 0 HH11 ARG W 554 9.784 -5.950 -7.975 1.00 0.00 H new ATOM 0 HH12 ARG W 554 10.557 -4.972 -9.227 1.00 0.00 H new ATOM 0 HH21 ARG W 554 12.717 -3.319 -6.984 1.00 0.00 H new ATOM 0 HH22 ARG W 554 12.211 -3.488 -8.668 1.00 0.00 H new ATOM 523 N THR W 555 8.325 -2.755 -1.748 1.00 0.00 N ATOM 524 CA THR W 555 7.575 -1.567 -1.360 1.00 0.00 C ATOM 525 C THR W 555 7.757 -0.426 -2.355 1.00 0.00 C ATOM 526 O THR W 555 8.789 -0.321 -3.019 1.00 0.00 O ATOM 527 CB THR W 555 7.992 -1.076 0.038 1.00 0.00 C ATOM 528 OG1 THR W 555 9.418 -0.956 0.111 1.00 0.00 O ATOM 529 CG2 THR W 555 7.503 -2.033 1.112 1.00 0.00 C ATOM 0 H THR W 555 9.279 -2.573 -2.060 1.00 0.00 H new ATOM 0 HA THR W 555 6.525 -1.860 -1.348 1.00 0.00 H new ATOM 0 HB THR W 555 7.538 -0.100 0.208 1.00 0.00 H new ATOM 0 HG1 THR W 555 9.669 -0.547 0.966 1.00 0.00 H new ATOM 0 HG21 THR W 555 7.809 -1.667 2.092 1.00 0.00 H new ATOM 0 HG22 THR W 555 6.416 -2.100 1.072 1.00 0.00 H new ATOM 0 HG23 THR W 555 7.933 -3.020 0.943 1.00 0.00 H new ATOM 537 N THR W 556 6.745 0.431 -2.441 1.00 0.00 N ATOM 538 CA THR W 556 6.778 1.579 -3.340 1.00 0.00 C ATOM 539 C THR W 556 5.999 2.750 -2.752 1.00 0.00 C ATOM 540 O THR W 556 5.143 2.569 -1.887 1.00 0.00 O ATOM 541 CB THR W 556 6.202 1.232 -4.726 1.00 0.00 C ATOM 542 OG1 THR W 556 6.057 2.424 -5.509 1.00 0.00 O ATOM 543 CG2 THR W 556 4.854 0.539 -4.595 1.00 0.00 C ATOM 0 H THR W 556 5.887 0.351 -1.895 1.00 0.00 H new ATOM 0 HA THR W 556 7.824 1.861 -3.458 1.00 0.00 H new ATOM 0 HB THR W 556 6.895 0.553 -5.223 1.00 0.00 H new ATOM 0 HG1 THR W 556 5.692 2.195 -6.389 1.00 0.00 H new ATOM 0 HG21 THR W 556 4.468 0.304 -5.587 1.00 0.00 H new ATOM 0 HG22 THR W 556 4.972 -0.382 -4.024 1.00 0.00 H new ATOM 0 HG23 THR W 556 4.155 1.198 -4.080 1.00 0.00 H new ATOM 551 N TRP W 557 6.312 3.952 -3.220 1.00 0.00 N ATOM 552 CA TRP W 557 5.655 5.162 -2.735 1.00 0.00 C ATOM 553 C TRP W 557 4.289 5.371 -3.387 1.00 0.00 C ATOM 554 O TRP W 557 3.517 6.228 -2.955 1.00 0.00 O ATOM 555 CB TRP W 557 6.539 6.378 -3.013 1.00 0.00 C ATOM 556 CG TRP W 557 7.751 6.440 -2.141 1.00 0.00 C ATOM 557 CD1 TRP W 557 9.045 6.602 -2.539 1.00 0.00 C ATOM 558 CD2 TRP W 557 7.779 6.343 -0.718 1.00 0.00 C ATOM 559 NE1 TRP W 557 9.877 6.605 -1.447 1.00 0.00 N ATOM 560 CE2 TRP W 557 9.121 6.450 -0.315 1.00 0.00 C ATOM 561 CE3 TRP W 557 6.794 6.174 0.253 1.00 0.00 C ATOM 562 CZ2 TRP W 557 9.505 6.394 1.022 1.00 0.00 C ATOM 563 CZ3 TRP W 557 7.173 6.120 1.582 1.00 0.00 C ATOM 564 CH2 TRP W 557 8.518 6.230 1.955 1.00 0.00 C ATOM 0 H TRP W 557 7.019 4.116 -3.937 1.00 0.00 H new ATOM 0 HA TRP W 557 5.502 5.044 -1.662 1.00 0.00 H new ATOM 0 HB2 TRP W 557 6.852 6.360 -4.057 1.00 0.00 H new ATOM 0 HB3 TRP W 557 5.952 7.285 -2.872 1.00 0.00 H new ATOM 0 HD1 TRP W 557 9.368 6.712 -3.564 1.00 0.00 H new ATOM 0 HE1 TRP W 557 10.892 6.706 -1.474 1.00 0.00 H new ATOM 0 HE3 TRP W 557 5.755 6.087 -0.027 1.00 0.00 H new ATOM 0 HZ2 TRP W 557 10.542 6.477 1.312 1.00 0.00 H new ATOM 0 HZ3 TRP W 557 6.419 5.991 2.345 1.00 0.00 H new ATOM 0 HH2 TRP W 557 8.782 6.184 3.001 1.00 0.00 H new ATOM 575 N ILE W 558 3.997 4.606 -4.433 1.00 0.00 N ATOM 576 CA ILE W 558 2.729 4.742 -5.137 1.00 0.00 C ATOM 577 C ILE W 558 1.848 3.512 -4.962 1.00 0.00 C ATOM 578 O ILE W 558 2.338 2.409 -4.719 1.00 0.00 O ATOM 579 CB ILE W 558 2.967 4.998 -6.633 1.00 0.00 C ATOM 580 CG1 ILE W 558 3.977 6.142 -6.803 1.00 0.00 C ATOM 581 CG2 ILE W 558 1.652 5.301 -7.343 1.00 0.00 C ATOM 582 CD1 ILE W 558 3.372 7.526 -6.674 1.00 0.00 C ATOM 0 H ILE W 558 4.618 3.890 -4.810 1.00 0.00 H new ATOM 0 HA ILE W 558 2.210 5.595 -4.701 1.00 0.00 H new ATOM 0 HB ILE W 558 3.382 4.101 -7.092 1.00 0.00 H new ATOM 0 HG12 ILE W 558 4.765 6.031 -6.058 1.00 0.00 H new ATOM 0 HG13 ILE W 558 4.449 6.053 -7.781 1.00 0.00 H new ATOM 0 HG21 ILE W 558 1.843 5.479 -8.401 1.00 0.00 H new ATOM 0 HG22 ILE W 558 0.976 4.453 -7.234 1.00 0.00 H new ATOM 0 HG23 ILE W 558 1.196 6.188 -6.902 1.00 0.00 H new ATOM 0 HD11 ILE W 558 4.151 8.277 -6.807 1.00 0.00 H new ATOM 0 HD12 ILE W 558 2.605 7.660 -7.436 1.00 0.00 H new ATOM 0 HD13 ILE W 558 2.925 7.637 -5.686 1.00 0.00 H new ATOM 594 N ASP W 559 0.539 3.716 -5.081 1.00 0.00 N ATOM 595 CA ASP W 559 -0.426 2.633 -4.929 1.00 0.00 C ATOM 596 C ASP W 559 -0.813 2.042 -6.285 1.00 0.00 C ATOM 597 O ASP W 559 -0.922 2.763 -7.275 1.00 0.00 O ATOM 598 CB ASP W 559 -1.676 3.146 -4.211 1.00 0.00 C ATOM 599 CG ASP W 559 -2.490 4.097 -5.068 1.00 0.00 C ATOM 600 OD1 ASP W 559 -2.954 3.674 -6.149 1.00 0.00 O ATOM 601 OD2 ASP W 559 -2.662 5.265 -4.661 1.00 0.00 O ATOM 0 H ASP W 559 0.122 4.625 -5.283 1.00 0.00 H new ATOM 0 HA ASP W 559 0.039 1.846 -4.335 1.00 0.00 H new ATOM 0 HB2 ASP W 559 -2.298 2.299 -3.922 1.00 0.00 H new ATOM 0 HB3 ASP W 559 -1.381 3.652 -3.292 1.00 0.00 H new ATOM 606 N PRO W 560 -1.035 0.716 -6.345 1.00 0.00 N ATOM 607 CA PRO W 560 -1.419 0.040 -7.577 1.00 0.00 C ATOM 608 C PRO W 560 -2.925 0.070 -7.805 1.00 0.00 C ATOM 609 O PRO W 560 -3.395 -0.015 -8.940 1.00 0.00 O ATOM 610 CB PRO W 560 -0.941 -1.396 -7.359 1.00 0.00 C ATOM 611 CG PRO W 560 -0.793 -1.577 -5.877 1.00 0.00 C ATOM 612 CD PRO W 560 -0.937 -0.225 -5.219 1.00 0.00 C ATOM 0 HA PRO W 560 -0.987 0.517 -8.456 1.00 0.00 H new ATOM 0 HB2 PRO W 560 -1.657 -2.109 -7.767 1.00 0.00 H new ATOM 0 HB3 PRO W 560 0.007 -1.570 -7.867 1.00 0.00 H new ATOM 0 HG2 PRO W 560 -1.550 -2.265 -5.501 1.00 0.00 H new ATOM 0 HG3 PRO W 560 0.178 -2.012 -5.642 1.00 0.00 H new ATOM 0 HD2 PRO W 560 -1.824 -0.183 -4.586 1.00 0.00 H new ATOM 0 HD3 PRO W 560 -0.081 0.002 -4.584 1.00 0.00 H new ATOM 620 N ARG W 561 -3.675 0.195 -6.717 1.00 0.00 N ATOM 621 CA ARG W 561 -5.128 0.240 -6.790 1.00 0.00 C ATOM 622 C ARG W 561 -5.592 1.317 -7.767 1.00 0.00 C ATOM 623 O ARG W 561 -6.700 1.249 -8.299 1.00 0.00 O ATOM 624 CB ARG W 561 -5.714 0.503 -5.402 1.00 0.00 C ATOM 625 CG ARG W 561 -4.912 1.503 -4.583 1.00 0.00 C ATOM 626 CD ARG W 561 -5.799 2.282 -3.626 1.00 0.00 C ATOM 627 NE ARG W 561 -5.664 1.813 -2.251 1.00 0.00 N ATOM 628 CZ ARG W 561 -5.972 2.548 -1.186 1.00 0.00 C ATOM 629 NH1 ARG W 561 -6.437 3.780 -1.338 1.00 0.00 N ATOM 630 NH2 ARG W 561 -5.817 2.049 0.032 1.00 0.00 N ATOM 0 H ARG W 561 -3.299 0.267 -5.772 1.00 0.00 H new ATOM 0 HA ARG W 561 -5.483 -0.725 -7.152 1.00 0.00 H new ATOM 0 HB2 ARG W 561 -6.734 0.870 -5.511 1.00 0.00 H new ATOM 0 HB3 ARG W 561 -5.771 -0.439 -4.856 1.00 0.00 H new ATOM 0 HG2 ARG W 561 -4.141 0.977 -4.019 1.00 0.00 H new ATOM 0 HG3 ARG W 561 -4.401 2.196 -5.252 1.00 0.00 H new ATOM 0 HD2 ARG W 561 -5.543 3.340 -3.675 1.00 0.00 H new ATOM 0 HD3 ARG W 561 -6.839 2.191 -3.940 1.00 0.00 H new ATOM 0 HE ARG W 561 -5.313 0.867 -2.098 1.00 0.00 H new ATOM 0 HH11 ARG W 561 -6.560 4.167 -2.274 1.00 0.00 H new ATOM 0 HH12 ARG W 561 -6.672 4.341 -0.519 1.00 0.00 H new ATOM 0 HH21 ARG W 561 -5.461 1.101 0.153 1.00 0.00 H new ATOM 0 HH22 ARG W 561 -6.053 2.613 0.848 1.00 0.00 H new ATOM 644 N ASN W 562 -4.737 2.310 -7.998 1.00 0.00 N ATOM 645 CA ASN W 562 -5.060 3.403 -8.913 1.00 0.00 C ATOM 646 C ASN W 562 -3.793 3.943 -9.568 1.00 0.00 C ATOM 647 O ASN W 562 -3.723 4.079 -10.789 1.00 0.00 O ATOM 648 CB ASN W 562 -5.798 4.549 -8.194 1.00 0.00 C ATOM 649 CG ASN W 562 -6.119 4.256 -6.736 1.00 0.00 C ATOM 650 OD1 ASN W 562 -6.922 3.373 -6.430 1.00 0.00 O ATOM 651 ND2 ASN W 562 -5.492 4.998 -5.831 1.00 0.00 N ATOM 0 H ASN W 562 -3.816 2.381 -7.565 1.00 0.00 H new ATOM 0 HA ASN W 562 -5.722 2.999 -9.679 1.00 0.00 H new ATOM 0 HB2 ASN W 562 -5.188 5.451 -8.247 1.00 0.00 H new ATOM 0 HB3 ASN W 562 -6.726 4.760 -8.725 1.00 0.00 H new ATOM 0 HD21 ASN W 562 -5.668 4.847 -4.838 1.00 0.00 H new ATOM 0 HD22 ASN W 562 -4.835 5.719 -6.129 1.00 0.00 H new ATOM 658 N GLY W 563 -2.795 4.251 -8.747 1.00 0.00 N ATOM 659 CA GLY W 563 -1.544 4.775 -9.263 1.00 0.00 C ATOM 660 C GLY W 563 -1.212 6.140 -8.695 1.00 0.00 C ATOM 661 O GLY W 563 -0.674 6.998 -9.397 1.00 0.00 O ATOM 0 H GLY W 563 -2.830 4.147 -7.733 1.00 0.00 H new ATOM 0 HA2 GLY W 563 -0.738 4.080 -9.028 1.00 0.00 H new ATOM 0 HA3 GLY W 563 -1.601 4.841 -10.350 1.00 0.00 H new ATOM 727 N GLY P 228 13.676 6.665 1.411 1.00 0.00 N ATOM 728 CA GLY P 228 13.580 5.546 2.327 1.00 0.00 C ATOM 729 C GLY P 228 12.808 4.380 1.740 1.00 0.00 C ATOM 730 O GLY P 228 13.372 3.551 1.026 1.00 0.00 O ATOM 0 HA2 GLY P 228 14.583 5.215 2.597 1.00 0.00 H new ATOM 0 HA3 GLY P 228 13.094 5.874 3.246 1.00 0.00 H new ATOM 734 N LEU P 229 11.517 4.319 2.041 1.00 0.00 N ATOM 735 CA LEU P 229 10.663 3.249 1.539 1.00 0.00 C ATOM 736 C LEU P 229 11.186 1.882 1.970 1.00 0.00 C ATOM 737 O LEU P 229 11.805 1.169 1.181 1.00 0.00 O ATOM 738 CB LEU P 229 10.576 3.307 0.012 1.00 0.00 C ATOM 739 CG LEU P 229 9.757 2.186 -0.630 1.00 0.00 C ATOM 740 CD1 LEU P 229 8.318 2.632 -0.840 1.00 0.00 C ATOM 741 CD2 LEU P 229 10.382 1.758 -1.948 1.00 0.00 C ATOM 0 H LEU P 229 11.037 4.999 2.631 1.00 0.00 H new ATOM 0 HA LEU P 229 9.669 3.391 1.962 1.00 0.00 H new ATOM 0 HB2 LEU P 229 10.143 4.265 -0.276 1.00 0.00 H new ATOM 0 HB3 LEU P 229 11.586 3.278 -0.396 1.00 0.00 H new ATOM 0 HG LEU P 229 9.756 1.329 0.044 1.00 0.00 H new ATOM 0 HD11 LEU P 229 7.749 1.823 -1.298 1.00 0.00 H new ATOM 0 HD12 LEU P 229 7.873 2.890 0.121 1.00 0.00 H new ATOM 0 HD13 LEU P 229 8.299 3.504 -1.494 1.00 0.00 H new ATOM 0 HD21 LEU P 229 9.786 0.960 -2.391 1.00 0.00 H new ATOM 0 HD22 LEU P 229 10.413 2.608 -2.629 1.00 0.00 H new ATOM 0 HD23 LEU P 229 11.396 1.399 -1.770 1.00 0.00 H new ATOM 753 N PRO P 230 10.935 1.493 3.231 1.00 0.00 N ATOM 754 CA PRO P 230 11.379 0.199 3.752 1.00 0.00 C ATOM 755 C PRO P 230 11.064 -0.937 2.786 1.00 0.00 C ATOM 756 O PRO P 230 9.900 -1.223 2.509 1.00 0.00 O ATOM 757 CB PRO P 230 10.578 0.048 5.045 1.00 0.00 C ATOM 758 CG PRO P 230 10.325 1.446 5.493 1.00 0.00 C ATOM 759 CD PRO P 230 10.194 2.273 4.240 1.00 0.00 C ATOM 0 HA PRO P 230 12.458 0.157 3.902 1.00 0.00 H new ATOM 0 HB2 PRO P 230 9.645 -0.489 4.873 1.00 0.00 H new ATOM 0 HB3 PRO P 230 11.136 -0.514 5.794 1.00 0.00 H new ATOM 0 HG2 PRO P 230 9.417 1.504 6.094 1.00 0.00 H new ATOM 0 HG3 PRO P 230 11.143 1.809 6.115 1.00 0.00 H new ATOM 0 HD2 PRO P 230 9.150 2.408 3.956 1.00 0.00 H new ATOM 0 HD3 PRO P 230 10.620 3.268 4.370 1.00 0.00 H new ATOM 767 N SER P 231 12.108 -1.575 2.268 1.00 0.00 N ATOM 768 CA SER P 231 11.941 -2.674 1.321 1.00 0.00 C ATOM 769 C SER P 231 11.373 -3.914 2.003 1.00 0.00 C ATOM 770 O SER P 231 12.009 -4.968 2.022 1.00 0.00 O ATOM 771 CB SER P 231 13.278 -3.010 0.660 1.00 0.00 C ATOM 772 OG SER P 231 14.220 -3.470 1.615 1.00 0.00 O ATOM 0 H SER P 231 13.079 -1.351 2.487 1.00 0.00 H new ATOM 0 HA SER P 231 11.232 -2.352 0.558 1.00 0.00 H new ATOM 0 HB2 SER P 231 13.128 -3.773 -0.104 1.00 0.00 H new ATOM 0 HB3 SER P 231 13.669 -2.127 0.155 1.00 0.00 H new ATOM 0 HG SER P 231 13.849 -4.239 2.096 1.00 0.00 H new