USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=7 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 32:sc= 0.0537 USER MOD Set 1.2: W 550 HIS : no HD1:sc= -0.0933 X(o=-0.04,f=0.045) USER MOD Single : P 231 SER OG : rot 30:sc= 0.224 USER MOD Single : W 537 MET CE :methyl -176:sc= 0 (180deg=-0.0113) USER MOD Single : W 538 GLN : amide:sc= -0.307 X(o=-0.31,f=-0.05) USER MOD Single : W 542 ASN : amide:sc= -1.96! X(o=-2!,f=-1.5) USER MOD Single : W 545 THR OG1 : rot 180:sc= 0.0767 USER MOD Single : W 552 SER OG : rot 180:sc= 0 USER MOD Single : W 555 THR OG1 : rot -174:sc= -0.047 USER MOD Single : W 556 THR OG1 : rot 180:sc= -0.443 USER MOD Single : W 562 ASN : amide:sc= -2.87! K(o=-2.9!,f=-0.87) USER MOD ----------------------------------------------------------------- ATOM 127 N LEU W 531 -6.281 -2.680 -0.806 1.00 0.00 N ATOM 128 CA LEU W 531 -5.001 -3.132 -1.340 1.00 0.00 C ATOM 129 C LEU W 531 -5.168 -4.449 -2.096 1.00 0.00 C ATOM 130 O LEU W 531 -5.853 -5.358 -1.627 1.00 0.00 O ATOM 131 CB LEU W 531 -3.984 -3.304 -0.210 1.00 0.00 C ATOM 132 CG LEU W 531 -3.843 -2.099 0.723 1.00 0.00 C ATOM 133 CD1 LEU W 531 -3.636 -2.555 2.158 1.00 0.00 C ATOM 134 CD2 LEU W 531 -2.694 -1.210 0.274 1.00 0.00 C ATOM 0 HA LEU W 531 -4.634 -2.376 -2.034 1.00 0.00 H new ATOM 0 HB2 LEU W 531 -4.267 -4.173 0.384 1.00 0.00 H new ATOM 0 HB3 LEU W 531 -3.010 -3.521 -0.648 1.00 0.00 H new ATOM 0 HG LEU W 531 -4.765 -1.519 0.678 1.00 0.00 H new ATOM 0 HD11 LEU W 531 -3.538 -1.684 2.806 1.00 0.00 H new ATOM 0 HD12 LEU W 531 -4.491 -3.151 2.477 1.00 0.00 H new ATOM 0 HD13 LEU W 531 -2.730 -3.158 2.221 1.00 0.00 H new ATOM 0 HD21 LEU W 531 -2.608 -0.358 0.949 1.00 0.00 H new ATOM 0 HD22 LEU W 531 -1.765 -1.780 0.289 1.00 0.00 H new ATOM 0 HD23 LEU W 531 -2.884 -0.853 -0.738 1.00 0.00 H new ATOM 146 N PRO W 532 -4.552 -4.568 -3.286 1.00 0.00 N ATOM 147 CA PRO W 532 -4.647 -5.778 -4.109 1.00 0.00 C ATOM 148 C PRO W 532 -4.337 -7.063 -3.337 1.00 0.00 C ATOM 149 O PRO W 532 -4.095 -7.037 -2.130 1.00 0.00 O ATOM 150 CB PRO W 532 -3.616 -5.540 -5.210 1.00 0.00 C ATOM 151 CG PRO W 532 -3.545 -4.062 -5.330 1.00 0.00 C ATOM 152 CD PRO W 532 -3.725 -3.532 -3.934 1.00 0.00 C ATOM 0 HA PRO W 532 -5.661 -5.930 -4.480 1.00 0.00 H new ATOM 0 HB2 PRO W 532 -2.647 -5.965 -4.947 1.00 0.00 H new ATOM 0 HB3 PRO W 532 -3.922 -6.001 -6.149 1.00 0.00 H new ATOM 0 HG2 PRO W 532 -2.588 -3.748 -5.748 1.00 0.00 H new ATOM 0 HG3 PRO W 532 -4.322 -3.685 -5.995 1.00 0.00 H new ATOM 0 HD2 PRO W 532 -2.769 -3.403 -3.426 1.00 0.00 H new ATOM 0 HD3 PRO W 532 -4.221 -2.561 -3.932 1.00 0.00 H new ATOM 160 N PRO W 533 -4.375 -8.211 -4.037 1.00 0.00 N ATOM 161 CA PRO W 533 -4.134 -9.532 -3.440 1.00 0.00 C ATOM 162 C PRO W 533 -2.824 -9.665 -2.688 1.00 0.00 C ATOM 163 O PRO W 533 -2.712 -10.469 -1.762 1.00 0.00 O ATOM 164 CB PRO W 533 -4.111 -10.476 -4.637 1.00 0.00 C ATOM 165 CG PRO W 533 -4.851 -9.777 -5.722 1.00 0.00 C ATOM 166 CD PRO W 533 -4.695 -8.305 -5.474 1.00 0.00 C ATOM 0 HA PRO W 533 -4.901 -9.738 -2.694 1.00 0.00 H new ATOM 0 HB2 PRO W 533 -3.088 -10.696 -4.941 1.00 0.00 H new ATOM 0 HB3 PRO W 533 -4.583 -11.428 -4.393 1.00 0.00 H new ATOM 0 HG2 PRO W 533 -4.452 -10.049 -6.699 1.00 0.00 H new ATOM 0 HG3 PRO W 533 -5.903 -10.061 -5.717 1.00 0.00 H new ATOM 0 HD2 PRO W 533 -3.900 -7.880 -6.087 1.00 0.00 H new ATOM 0 HD3 PRO W 533 -5.609 -7.762 -5.715 1.00 0.00 H new ATOM 174 N ARG W 534 -1.831 -8.916 -3.103 1.00 0.00 N ATOM 175 CA ARG W 534 -0.522 -9.003 -2.471 1.00 0.00 C ATOM 176 C ARG W 534 0.046 -7.636 -2.138 1.00 0.00 C ATOM 177 O ARG W 534 1.171 -7.314 -2.519 1.00 0.00 O ATOM 178 CB ARG W 534 0.445 -9.764 -3.377 1.00 0.00 C ATOM 179 CG ARG W 534 0.105 -11.238 -3.519 1.00 0.00 C ATOM 180 CD ARG W 534 0.595 -12.040 -2.324 1.00 0.00 C ATOM 181 NE ARG W 534 1.899 -12.647 -2.570 1.00 0.00 N ATOM 182 CZ ARG W 534 2.079 -13.720 -3.333 1.00 0.00 C ATOM 183 NH1 ARG W 534 1.042 -14.299 -3.922 1.00 0.00 N ATOM 184 NH2 ARG W 534 3.296 -14.214 -3.509 1.00 0.00 N ATOM 0 H ARG W 534 -1.895 -8.244 -3.867 1.00 0.00 H new ATOM 0 HA ARG W 534 -0.648 -9.541 -1.532 1.00 0.00 H new ATOM 0 HB2 ARG W 534 0.446 -9.302 -4.364 1.00 0.00 H new ATOM 0 HB3 ARG W 534 1.455 -9.668 -2.979 1.00 0.00 H new ATOM 0 HG2 ARG W 534 -0.974 -11.356 -3.620 1.00 0.00 H new ATOM 0 HG3 ARG W 534 0.555 -11.630 -4.431 1.00 0.00 H new ATOM 0 HD2 ARG W 534 0.657 -11.389 -1.452 1.00 0.00 H new ATOM 0 HD3 ARG W 534 -0.129 -12.820 -2.089 1.00 0.00 H new ATOM 0 HE ARG W 534 2.718 -12.224 -2.132 1.00 0.00 H new ATOM 0 HH11 ARG W 534 0.104 -13.921 -3.790 1.00 0.00 H new ATOM 0 HH12 ARG W 534 1.182 -15.123 -4.507 1.00 0.00 H new ATOM 0 HH21 ARG W 534 4.096 -13.771 -3.058 1.00 0.00 H new ATOM 0 HH22 ARG W 534 3.432 -15.038 -4.095 1.00 0.00 H new ATOM 198 N TRP W 535 -0.727 -6.835 -1.423 1.00 0.00 N ATOM 199 CA TRP W 535 -0.269 -5.509 -1.048 1.00 0.00 C ATOM 200 C TRP W 535 -0.761 -5.094 0.331 1.00 0.00 C ATOM 201 O TRP W 535 -1.714 -5.660 0.866 1.00 0.00 O ATOM 202 CB TRP W 535 -0.709 -4.494 -2.091 1.00 0.00 C ATOM 203 CG TRP W 535 -0.015 -4.684 -3.399 1.00 0.00 C ATOM 204 CD1 TRP W 535 -0.241 -5.673 -4.310 1.00 0.00 C ATOM 205 CD2 TRP W 535 1.029 -3.872 -3.934 1.00 0.00 C ATOM 206 NE1 TRP W 535 0.590 -5.518 -5.390 1.00 0.00 N ATOM 207 CE2 TRP W 535 1.383 -4.415 -5.182 1.00 0.00 C ATOM 208 CE3 TRP W 535 1.696 -2.731 -3.480 1.00 0.00 C ATOM 209 CZ2 TRP W 535 2.377 -3.854 -5.980 1.00 0.00 C ATOM 210 CZ3 TRP W 535 2.682 -2.177 -4.272 1.00 0.00 C ATOM 211 CH2 TRP W 535 3.013 -2.738 -5.510 1.00 0.00 C ATOM 0 H TRP W 535 -1.662 -7.076 -1.095 1.00 0.00 H new ATOM 0 HA TRP W 535 0.820 -5.541 -1.003 1.00 0.00 H new ATOM 0 HB2 TRP W 535 -1.786 -4.573 -2.239 1.00 0.00 H new ATOM 0 HB3 TRP W 535 -0.511 -3.488 -1.721 1.00 0.00 H new ATOM 0 HD1 TRP W 535 -0.968 -6.463 -4.198 1.00 0.00 H new ATOM 0 HE1 TRP W 535 0.615 -6.122 -6.212 1.00 0.00 H new ATOM 0 HE3 TRP W 535 1.445 -2.290 -2.527 1.00 0.00 H new ATOM 0 HZ2 TRP W 535 2.636 -4.285 -6.936 1.00 0.00 H new ATOM 0 HZ3 TRP W 535 3.206 -1.297 -3.930 1.00 0.00 H new ATOM 0 HH2 TRP W 535 3.787 -2.280 -6.108 1.00 0.00 H new ATOM 222 N SER W 536 -0.090 -4.096 0.897 1.00 0.00 N ATOM 223 CA SER W 536 -0.433 -3.583 2.216 1.00 0.00 C ATOM 224 C SER W 536 -0.067 -2.108 2.319 1.00 0.00 C ATOM 225 O SER W 536 0.298 -1.479 1.326 1.00 0.00 O ATOM 226 CB SER W 536 0.302 -4.377 3.296 1.00 0.00 C ATOM 227 OG SER W 536 -0.492 -5.451 3.772 1.00 0.00 O ATOM 0 H SER W 536 0.700 -3.624 0.458 1.00 0.00 H new ATOM 0 HA SER W 536 -1.507 -3.692 2.364 1.00 0.00 H new ATOM 0 HB2 SER W 536 1.238 -4.764 2.893 1.00 0.00 H new ATOM 0 HB3 SER W 536 0.560 -3.717 4.124 1.00 0.00 H new ATOM 0 HG SER W 536 -1.056 -5.788 3.045 1.00 0.00 H new ATOM 233 N MET W 537 -0.163 -1.562 3.524 1.00 0.00 N ATOM 234 CA MET W 537 0.162 -0.163 3.751 1.00 0.00 C ATOM 235 C MET W 537 1.021 -0.004 5.000 1.00 0.00 C ATOM 236 O MET W 537 0.896 -0.774 5.953 1.00 0.00 O ATOM 237 CB MET W 537 -1.119 0.658 3.888 1.00 0.00 C ATOM 238 CG MET W 537 -1.922 0.750 2.601 1.00 0.00 C ATOM 239 SD MET W 537 -2.941 2.236 2.524 1.00 0.00 S ATOM 240 CE MET W 537 -4.076 1.938 3.877 1.00 0.00 C ATOM 0 H MET W 537 -0.463 -2.067 4.358 1.00 0.00 H new ATOM 0 HA MET W 537 0.729 0.201 2.894 1.00 0.00 H new ATOM 0 HB2 MET W 537 -1.743 0.216 4.665 1.00 0.00 H new ATOM 0 HB3 MET W 537 -0.862 1.664 4.219 1.00 0.00 H new ATOM 0 HG2 MET W 537 -1.241 0.737 1.750 1.00 0.00 H new ATOM 0 HG3 MET W 537 -2.560 -0.129 2.512 1.00 0.00 H new ATOM 0 HE1 MET W 537 -4.816 2.737 3.913 1.00 0.00 H new ATOM 0 HE2 MET W 537 -4.580 0.983 3.726 1.00 0.00 H new ATOM 0 HE3 MET W 537 -3.524 1.912 4.816 1.00 0.00 H new ATOM 250 N GLN W 538 1.894 0.996 4.989 1.00 0.00 N ATOM 251 CA GLN W 538 2.773 1.249 6.123 1.00 0.00 C ATOM 252 C GLN W 538 3.386 2.641 6.039 1.00 0.00 C ATOM 253 O GLN W 538 3.575 3.184 4.950 1.00 0.00 O ATOM 254 CB GLN W 538 3.881 0.196 6.180 1.00 0.00 C ATOM 255 CG GLN W 538 4.443 -0.020 7.575 1.00 0.00 C ATOM 256 CD GLN W 538 3.591 -0.959 8.407 1.00 0.00 C ATOM 257 OE1 GLN W 538 3.197 -0.631 9.525 1.00 0.00 O ATOM 258 NE2 GLN W 538 3.302 -2.136 7.862 1.00 0.00 N ATOM 0 H GLN W 538 2.012 1.643 4.209 1.00 0.00 H new ATOM 0 HA GLN W 538 2.175 1.190 7.032 1.00 0.00 H new ATOM 0 HB2 GLN W 538 3.492 -0.750 5.804 1.00 0.00 H new ATOM 0 HB3 GLN W 538 4.690 0.495 5.514 1.00 0.00 H new ATOM 0 HG2 GLN W 538 5.453 -0.423 7.498 1.00 0.00 H new ATOM 0 HG3 GLN W 538 4.522 0.941 8.084 1.00 0.00 H new ATOM 0 HE21 GLN W 538 3.650 -2.366 6.931 1.00 0.00 H new ATOM 0 HE22 GLN W 538 2.732 -2.809 8.374 1.00 0.00 H new ATOM 267 N VAL W 539 3.699 3.213 7.196 1.00 0.00 N ATOM 268 CA VAL W 539 4.296 4.539 7.255 1.00 0.00 C ATOM 269 C VAL W 539 5.805 4.444 7.437 1.00 0.00 C ATOM 270 O VAL W 539 6.291 3.701 8.289 1.00 0.00 O ATOM 271 CB VAL W 539 3.702 5.379 8.402 1.00 0.00 C ATOM 272 CG1 VAL W 539 4.090 6.841 8.252 1.00 0.00 C ATOM 273 CG2 VAL W 539 2.188 5.225 8.454 1.00 0.00 C ATOM 0 H VAL W 539 3.548 2.777 8.106 1.00 0.00 H new ATOM 0 HA VAL W 539 4.072 5.031 6.309 1.00 0.00 H new ATOM 0 HB VAL W 539 4.113 5.012 9.343 1.00 0.00 H new ATOM 0 HG11 VAL W 539 3.661 7.417 9.072 1.00 0.00 H new ATOM 0 HG12 VAL W 539 5.176 6.933 8.273 1.00 0.00 H new ATOM 0 HG13 VAL W 539 3.712 7.222 7.303 1.00 0.00 H new ATOM 0 HG21 VAL W 539 1.789 5.826 9.271 1.00 0.00 H new ATOM 0 HG22 VAL W 539 1.756 5.561 7.511 1.00 0.00 H new ATOM 0 HG23 VAL W 539 1.934 4.178 8.617 1.00 0.00 H new ATOM 283 N ALA W 540 6.542 5.195 6.628 1.00 0.00 N ATOM 284 CA ALA W 540 7.996 5.187 6.698 1.00 0.00 C ATOM 285 C ALA W 540 8.522 6.455 7.361 1.00 0.00 C ATOM 286 O ALA W 540 7.793 7.436 7.509 1.00 0.00 O ATOM 287 CB ALA W 540 8.588 5.031 5.306 1.00 0.00 C ATOM 0 H ALA W 540 6.156 5.816 5.917 1.00 0.00 H new ATOM 0 HA ALA W 540 8.302 4.338 7.309 1.00 0.00 H new ATOM 0 HB1 ALA W 540 9.676 5.026 5.372 1.00 0.00 H new ATOM 0 HB2 ALA W 540 8.247 4.093 4.869 1.00 0.00 H new ATOM 0 HB3 ALA W 540 8.266 5.862 4.678 1.00 0.00 H new ATOM 293 N PRO W 541 9.803 6.454 7.766 1.00 0.00 N ATOM 294 CA PRO W 541 10.428 7.614 8.410 1.00 0.00 C ATOM 295 C PRO W 541 10.542 8.794 7.455 1.00 0.00 C ATOM 296 O PRO W 541 10.607 9.948 7.880 1.00 0.00 O ATOM 297 CB PRO W 541 11.816 7.104 8.804 1.00 0.00 C ATOM 298 CG PRO W 541 12.081 5.968 7.879 1.00 0.00 C ATOM 299 CD PRO W 541 10.744 5.330 7.620 1.00 0.00 C ATOM 0 HA PRO W 541 9.846 7.979 9.256 1.00 0.00 H new ATOM 0 HB2 PRO W 541 12.569 7.885 8.697 1.00 0.00 H new ATOM 0 HB3 PRO W 541 11.838 6.780 9.845 1.00 0.00 H new ATOM 0 HG2 PRO W 541 12.534 6.317 6.951 1.00 0.00 H new ATOM 0 HG3 PRO W 541 12.775 5.255 8.324 1.00 0.00 H new ATOM 0 HD2 PRO W 541 10.694 4.889 6.624 1.00 0.00 H new ATOM 0 HD3 PRO W 541 10.533 4.533 8.333 1.00 0.00 H new ATOM 307 N ASN W 542 10.562 8.493 6.161 1.00 0.00 N ATOM 308 CA ASN W 542 10.661 9.523 5.138 1.00 0.00 C ATOM 309 C ASN W 542 9.602 10.600 5.352 1.00 0.00 C ATOM 310 O ASN W 542 9.776 11.747 4.940 1.00 0.00 O ATOM 311 CB ASN W 542 10.504 8.899 3.751 1.00 0.00 C ATOM 312 CG ASN W 542 10.689 9.907 2.635 1.00 0.00 C ATOM 313 OD1 ASN W 542 11.493 10.832 2.744 1.00 0.00 O ATOM 314 ND2 ASN W 542 9.942 9.731 1.553 1.00 0.00 N ATOM 0 H ASN W 542 10.511 7.542 5.797 1.00 0.00 H new ATOM 0 HA ASN W 542 11.644 9.989 5.210 1.00 0.00 H new ATOM 0 HB2 ASN W 542 11.231 8.095 3.634 1.00 0.00 H new ATOM 0 HB3 ASN W 542 9.515 8.449 3.669 1.00 0.00 H new ATOM 0 HD21 ASN W 542 10.021 10.377 0.768 1.00 0.00 H new ATOM 0 HD22 ASN W 542 9.288 8.950 1.506 1.00 0.00 H new ATOM 321 N GLY W 543 8.505 10.221 6.001 1.00 0.00 N ATOM 322 CA GLY W 543 7.435 11.165 6.263 1.00 0.00 C ATOM 323 C GLY W 543 6.150 10.824 5.530 1.00 0.00 C ATOM 324 O GLY W 543 5.118 11.456 5.758 1.00 0.00 O ATOM 0 H GLY W 543 8.339 9.277 6.350 1.00 0.00 H new ATOM 0 HA2 GLY W 543 7.238 11.195 7.335 1.00 0.00 H new ATOM 0 HA3 GLY W 543 7.759 12.164 5.971 1.00 0.00 H new ATOM 328 N ARG W 544 6.204 9.830 4.646 1.00 0.00 N ATOM 329 CA ARG W 544 5.025 9.426 3.889 1.00 0.00 C ATOM 330 C ARG W 544 4.826 7.915 3.943 1.00 0.00 C ATOM 331 O ARG W 544 5.764 7.165 4.209 1.00 0.00 O ATOM 332 CB ARG W 544 5.137 9.901 2.435 1.00 0.00 C ATOM 333 CG ARG W 544 6.071 9.063 1.577 1.00 0.00 C ATOM 334 CD ARG W 544 6.838 9.924 0.587 1.00 0.00 C ATOM 335 NE ARG W 544 7.625 10.960 1.253 1.00 0.00 N ATOM 336 CZ ARG W 544 8.050 12.065 0.649 1.00 0.00 C ATOM 337 NH1 ARG W 544 7.763 12.279 -0.627 1.00 0.00 N ATOM 338 NH2 ARG W 544 8.764 12.958 1.321 1.00 0.00 N ATOM 0 H ARG W 544 7.046 9.294 4.438 1.00 0.00 H new ATOM 0 HA ARG W 544 4.153 9.895 4.346 1.00 0.00 H new ATOM 0 HB2 ARG W 544 4.144 9.895 1.985 1.00 0.00 H new ATOM 0 HB3 ARG W 544 5.484 10.934 2.428 1.00 0.00 H new ATOM 0 HG2 ARG W 544 6.773 8.528 2.217 1.00 0.00 H new ATOM 0 HG3 ARG W 544 5.495 8.311 1.038 1.00 0.00 H new ATOM 0 HD2 ARG W 544 7.499 9.292 -0.006 1.00 0.00 H new ATOM 0 HD3 ARG W 544 6.138 10.391 -0.106 1.00 0.00 H new ATOM 0 HE ARG W 544 7.861 10.828 2.236 1.00 0.00 H new ATOM 0 HH11 ARG W 544 7.215 11.595 -1.148 1.00 0.00 H new ATOM 0 HH12 ARG W 544 8.090 13.128 -1.088 1.00 0.00 H new ATOM 0 HH21 ARG W 544 8.988 12.797 2.303 1.00 0.00 H new ATOM 0 HH22 ARG W 544 9.089 13.805 0.856 1.00 0.00 H new ATOM 352 N THR W 545 3.597 7.481 3.690 1.00 0.00 N ATOM 353 CA THR W 545 3.265 6.063 3.707 1.00 0.00 C ATOM 354 C THR W 545 3.578 5.418 2.365 1.00 0.00 C ATOM 355 O THR W 545 3.459 6.054 1.317 1.00 0.00 O ATOM 356 CB THR W 545 1.780 5.827 4.032 1.00 0.00 C ATOM 357 OG1 THR W 545 0.996 6.942 3.593 1.00 0.00 O ATOM 358 CG2 THR W 545 1.579 5.616 5.525 1.00 0.00 C ATOM 0 H THR W 545 2.812 8.094 3.470 1.00 0.00 H new ATOM 0 HA THR W 545 3.874 5.609 4.489 1.00 0.00 H new ATOM 0 HB THR W 545 1.456 4.928 3.507 1.00 0.00 H new ATOM 0 HG1 THR W 545 0.052 6.781 3.803 1.00 0.00 H new ATOM 0 HG21 THR W 545 0.521 5.451 5.730 1.00 0.00 H new ATOM 0 HG22 THR W 545 2.151 4.747 5.850 1.00 0.00 H new ATOM 0 HG23 THR W 545 1.920 6.498 6.066 1.00 0.00 H new ATOM 366 N PHE W 546 3.981 4.156 2.400 1.00 0.00 N ATOM 367 CA PHE W 546 4.310 3.438 1.180 1.00 0.00 C ATOM 368 C PHE W 546 3.415 2.218 0.997 1.00 0.00 C ATOM 369 O PHE W 546 2.626 1.875 1.876 1.00 0.00 O ATOM 370 CB PHE W 546 5.776 3.013 1.195 1.00 0.00 C ATOM 371 CG PHE W 546 6.211 2.376 2.484 1.00 0.00 C ATOM 372 CD1 PHE W 546 6.398 3.142 3.625 1.00 0.00 C ATOM 373 CD2 PHE W 546 6.438 1.011 2.552 1.00 0.00 C ATOM 374 CE1 PHE W 546 6.803 2.554 4.809 1.00 0.00 C ATOM 375 CE2 PHE W 546 6.842 0.420 3.733 1.00 0.00 C ATOM 376 CZ PHE W 546 7.025 1.191 4.863 1.00 0.00 C ATOM 0 H PHE W 546 4.087 3.611 3.256 1.00 0.00 H new ATOM 0 HA PHE W 546 4.141 4.112 0.340 1.00 0.00 H new ATOM 0 HB2 PHE W 546 5.950 2.313 0.378 1.00 0.00 H new ATOM 0 HB3 PHE W 546 6.399 3.886 1.004 1.00 0.00 H new ATOM 0 HD1 PHE W 546 6.226 4.208 3.588 1.00 0.00 H new ATOM 0 HD2 PHE W 546 6.297 0.402 1.671 1.00 0.00 H new ATOM 0 HE1 PHE W 546 6.946 3.160 5.692 1.00 0.00 H new ATOM 0 HE2 PHE W 546 7.015 -0.645 3.772 1.00 0.00 H new ATOM 0 HZ PHE W 546 7.341 0.730 5.787 1.00 0.00 H new ATOM 386 N PHE W 547 3.546 1.568 -0.155 1.00 0.00 N ATOM 387 CA PHE W 547 2.747 0.385 -0.458 1.00 0.00 C ATOM 388 C PHE W 547 3.609 -0.858 -0.530 1.00 0.00 C ATOM 389 O PHE W 547 4.563 -0.930 -1.303 1.00 0.00 O ATOM 390 CB PHE W 547 1.989 0.569 -1.772 1.00 0.00 C ATOM 391 CG PHE W 547 0.553 0.962 -1.578 1.00 0.00 C ATOM 392 CD1 PHE W 547 0.226 2.128 -0.904 1.00 0.00 C ATOM 393 CD2 PHE W 547 -0.469 0.167 -2.068 1.00 0.00 C ATOM 394 CE1 PHE W 547 -1.095 2.492 -0.722 1.00 0.00 C ATOM 395 CE2 PHE W 547 -1.792 0.526 -1.890 1.00 0.00 C ATOM 396 CZ PHE W 547 -2.105 1.690 -1.216 1.00 0.00 C ATOM 0 H PHE W 547 4.196 1.839 -0.893 1.00 0.00 H new ATOM 0 HA PHE W 547 2.029 0.257 0.352 1.00 0.00 H new ATOM 0 HB2 PHE W 547 2.490 1.331 -2.369 1.00 0.00 H new ATOM 0 HB3 PHE W 547 2.031 -0.360 -2.341 1.00 0.00 H new ATOM 0 HD1 PHE W 547 1.012 2.759 -0.517 1.00 0.00 H new ATOM 0 HD2 PHE W 547 -0.230 -0.744 -2.596 1.00 0.00 H new ATOM 0 HE1 PHE W 547 -1.337 3.403 -0.194 1.00 0.00 H new ATOM 0 HE2 PHE W 547 -2.580 -0.103 -2.278 1.00 0.00 H new ATOM 0 HZ PHE W 547 -3.138 1.973 -1.075 1.00 0.00 H new ATOM 406 N ILE W 548 3.253 -1.839 0.284 1.00 0.00 N ATOM 407 CA ILE W 548 3.978 -3.092 0.324 1.00 0.00 C ATOM 408 C ILE W 548 3.503 -4.026 -0.775 1.00 0.00 C ATOM 409 O ILE W 548 2.331 -4.020 -1.147 1.00 0.00 O ATOM 410 CB ILE W 548 3.816 -3.784 1.686 1.00 0.00 C ATOM 411 CG1 ILE W 548 4.140 -2.791 2.809 1.00 0.00 C ATOM 412 CG2 ILE W 548 4.704 -5.020 1.755 1.00 0.00 C ATOM 413 CD1 ILE W 548 4.420 -3.436 4.152 1.00 0.00 C ATOM 0 H ILE W 548 2.463 -1.788 0.927 1.00 0.00 H new ATOM 0 HA ILE W 548 5.032 -2.862 0.169 1.00 0.00 H new ATOM 0 HB ILE W 548 2.784 -4.113 1.811 1.00 0.00 H new ATOM 0 HG12 ILE W 548 5.007 -2.199 2.516 1.00 0.00 H new ATOM 0 HG13 ILE W 548 3.305 -2.099 2.919 1.00 0.00 H new ATOM 0 HG21 ILE W 548 4.581 -5.503 2.725 1.00 0.00 H new ATOM 0 HG22 ILE W 548 4.421 -5.716 0.965 1.00 0.00 H new ATOM 0 HG23 ILE W 548 5.746 -4.727 1.625 1.00 0.00 H new ATOM 0 HD11 ILE W 548 4.640 -2.663 4.888 1.00 0.00 H new ATOM 0 HD12 ILE W 548 3.547 -4.004 4.472 1.00 0.00 H new ATOM 0 HD13 ILE W 548 5.276 -4.105 4.063 1.00 0.00 H new ATOM 425 N ASP W 549 4.424 -4.819 -1.293 1.00 0.00 N ATOM 426 CA ASP W 549 4.113 -5.768 -2.357 1.00 0.00 C ATOM 427 C ASP W 549 4.500 -7.186 -1.948 1.00 0.00 C ATOM 428 O ASP W 549 5.671 -7.561 -2.006 1.00 0.00 O ATOM 429 CB ASP W 549 4.840 -5.378 -3.644 1.00 0.00 C ATOM 430 CG ASP W 549 4.629 -6.387 -4.757 1.00 0.00 C ATOM 431 OD1 ASP W 549 3.460 -6.642 -5.114 1.00 0.00 O ATOM 432 OD2 ASP W 549 5.633 -6.921 -5.273 1.00 0.00 O ATOM 0 H ASP W 549 5.399 -4.827 -0.995 1.00 0.00 H new ATOM 0 HA ASP W 549 3.038 -5.741 -2.534 1.00 0.00 H new ATOM 0 HB2 ASP W 549 4.490 -4.400 -3.973 1.00 0.00 H new ATOM 0 HB3 ASP W 549 5.907 -5.283 -3.441 1.00 0.00 H new ATOM 437 N HIS W 550 3.509 -7.969 -1.534 1.00 0.00 N ATOM 438 CA HIS W 550 3.747 -9.346 -1.115 1.00 0.00 C ATOM 439 C HIS W 550 4.118 -10.225 -2.306 1.00 0.00 C ATOM 440 O HIS W 550 4.774 -11.254 -2.149 1.00 0.00 O ATOM 441 CB HIS W 550 2.509 -9.909 -0.414 1.00 0.00 C ATOM 442 CG HIS W 550 2.237 -9.283 0.917 1.00 0.00 C ATOM 443 ND1 HIS W 550 2.214 -10.030 2.070 1.00 0.00 N ATOM 444 CD2 HIS W 550 1.983 -7.987 1.225 1.00 0.00 C ATOM 445 CE1 HIS W 550 1.950 -9.182 3.047 1.00 0.00 C ATOM 446 NE2 HIS W 550 1.802 -7.930 2.584 1.00 0.00 N ATOM 0 H HIS W 550 2.534 -7.674 -1.480 1.00 0.00 H new ATOM 0 HA HIS W 550 4.583 -9.346 -0.416 1.00 0.00 H new ATOM 0 HB2 HIS W 550 1.641 -9.766 -1.058 1.00 0.00 H new ATOM 0 HB3 HIS W 550 2.634 -10.984 -0.282 1.00 0.00 H new ATOM 0 HD2 HIS W 550 1.933 -7.159 0.534 1.00 0.00 H new ATOM 0 HE1 HIS W 550 1.864 -9.460 4.087 1.00 0.00 H new ATOM 0 HE2 HIS W 550 1.595 -7.098 3.136 1.00 0.00 H new ATOM 454 N ALA W 551 3.694 -9.813 -3.497 1.00 0.00 N ATOM 455 CA ALA W 551 3.984 -10.566 -4.712 1.00 0.00 C ATOM 456 C ALA W 551 5.485 -10.621 -4.978 1.00 0.00 C ATOM 457 O ALA W 551 6.078 -11.699 -5.022 1.00 0.00 O ATOM 458 CB ALA W 551 3.256 -9.953 -5.899 1.00 0.00 C ATOM 0 H ALA W 551 3.150 -8.963 -3.646 1.00 0.00 H new ATOM 0 HA ALA W 551 3.629 -11.587 -4.571 1.00 0.00 H new ATOM 0 HB1 ALA W 551 3.481 -10.525 -6.799 1.00 0.00 H new ATOM 0 HB2 ALA W 551 2.182 -9.972 -5.716 1.00 0.00 H new ATOM 0 HB3 ALA W 551 3.583 -8.922 -6.033 1.00 0.00 H new ATOM 464 N SER W 552 6.095 -9.453 -5.154 1.00 0.00 N ATOM 465 CA SER W 552 7.528 -9.373 -5.415 1.00 0.00 C ATOM 466 C SER W 552 8.317 -9.056 -4.142 1.00 0.00 C ATOM 467 O SER W 552 9.545 -8.974 -4.175 1.00 0.00 O ATOM 468 CB SER W 552 7.813 -8.312 -6.479 1.00 0.00 C ATOM 469 OG SER W 552 8.670 -8.818 -7.488 1.00 0.00 O ATOM 0 H SER W 552 5.621 -8.551 -5.121 1.00 0.00 H new ATOM 0 HA SER W 552 7.852 -10.349 -5.778 1.00 0.00 H new ATOM 0 HB2 SER W 552 6.876 -7.980 -6.926 1.00 0.00 H new ATOM 0 HB3 SER W 552 8.270 -7.439 -6.013 1.00 0.00 H new ATOM 0 HG SER W 552 8.835 -8.121 -8.157 1.00 0.00 H new ATOM 475 N ARG W 553 7.615 -8.875 -3.023 1.00 0.00 N ATOM 476 CA ARG W 553 8.269 -8.568 -1.756 1.00 0.00 C ATOM 477 C ARG W 553 9.031 -7.250 -1.845 1.00 0.00 C ATOM 478 O ARG W 553 10.224 -7.190 -1.548 1.00 0.00 O ATOM 479 CB ARG W 553 9.222 -9.697 -1.361 1.00 0.00 C ATOM 480 CG ARG W 553 8.523 -10.890 -0.729 1.00 0.00 C ATOM 481 CD ARG W 553 8.105 -11.909 -1.776 1.00 0.00 C ATOM 482 NE ARG W 553 9.246 -12.649 -2.307 1.00 0.00 N ATOM 483 CZ ARG W 553 9.173 -13.460 -3.358 1.00 0.00 C ATOM 484 NH1 ARG W 553 8.016 -13.642 -3.977 1.00 0.00 N ATOM 485 NH2 ARG W 553 10.257 -14.092 -3.787 1.00 0.00 N ATOM 0 H ARG W 553 6.598 -8.936 -2.970 1.00 0.00 H new ATOM 0 HA ARG W 553 7.498 -8.471 -0.992 1.00 0.00 H new ATOM 0 HB2 ARG W 553 9.763 -10.031 -2.246 1.00 0.00 H new ATOM 0 HB3 ARG W 553 9.963 -9.308 -0.662 1.00 0.00 H new ATOM 0 HG2 ARG W 553 9.188 -11.362 -0.006 1.00 0.00 H new ATOM 0 HG3 ARG W 553 7.645 -10.550 -0.180 1.00 0.00 H new ATOM 0 HD2 ARG W 553 7.392 -12.608 -1.337 1.00 0.00 H new ATOM 0 HD3 ARG W 553 7.592 -11.400 -2.592 1.00 0.00 H new ATOM 0 HE ARG W 553 10.149 -12.538 -1.846 1.00 0.00 H new ATOM 0 HH11 ARG W 553 7.180 -13.160 -3.647 1.00 0.00 H new ATOM 0 HH12 ARG W 553 7.961 -14.264 -4.783 1.00 0.00 H new ATOM 0 HH21 ARG W 553 11.149 -13.956 -3.310 1.00 0.00 H new ATOM 0 HH22 ARG W 553 10.199 -14.714 -4.593 1.00 0.00 H new ATOM 499 N ARG W 554 8.333 -6.198 -2.260 1.00 0.00 N ATOM 500 CA ARG W 554 8.943 -4.881 -2.392 1.00 0.00 C ATOM 501 C ARG W 554 8.013 -3.792 -1.867 1.00 0.00 C ATOM 502 O ARG W 554 6.899 -4.073 -1.423 1.00 0.00 O ATOM 503 CB ARG W 554 9.289 -4.602 -3.855 1.00 0.00 C ATOM 504 CG ARG W 554 10.299 -5.576 -4.438 1.00 0.00 C ATOM 505 CD ARG W 554 10.604 -5.256 -5.892 1.00 0.00 C ATOM 506 NE ARG W 554 11.920 -5.743 -6.295 1.00 0.00 N ATOM 507 CZ ARG W 554 12.376 -5.686 -7.542 1.00 0.00 C ATOM 508 NH1 ARG W 554 11.628 -5.156 -8.500 1.00 0.00 N ATOM 509 NH2 ARG W 554 13.582 -6.154 -7.831 1.00 0.00 N ATOM 0 H ARG W 554 7.345 -6.232 -2.510 1.00 0.00 H new ATOM 0 HA ARG W 554 9.856 -4.873 -1.797 1.00 0.00 H new ATOM 0 HB2 ARG W 554 8.376 -4.640 -4.449 1.00 0.00 H new ATOM 0 HB3 ARG W 554 9.683 -3.589 -3.940 1.00 0.00 H new ATOM 0 HG2 ARG W 554 11.219 -5.540 -3.855 1.00 0.00 H new ATOM 0 HG3 ARG W 554 9.913 -6.592 -4.361 1.00 0.00 H new ATOM 0 HD2 ARG W 554 9.841 -5.703 -6.529 1.00 0.00 H new ATOM 0 HD3 ARG W 554 10.554 -4.178 -6.044 1.00 0.00 H new ATOM 0 HE ARG W 554 12.523 -6.150 -5.580 1.00 0.00 H new ATOM 0 HH11 ARG W 554 10.701 -4.791 -8.280 1.00 0.00 H new ATOM 0 HH12 ARG W 554 11.980 -5.113 -9.457 1.00 0.00 H new ATOM 0 HH21 ARG W 554 14.162 -6.559 -7.096 1.00 0.00 H new ATOM 0 HH22 ARG W 554 13.930 -6.109 -8.789 1.00 0.00 H new ATOM 523 N THR W 555 8.480 -2.551 -1.924 1.00 0.00 N ATOM 524 CA THR W 555 7.696 -1.414 -1.458 1.00 0.00 C ATOM 525 C THR W 555 7.774 -0.261 -2.452 1.00 0.00 C ATOM 526 O THR W 555 8.639 -0.242 -3.328 1.00 0.00 O ATOM 527 CB THR W 555 8.181 -0.924 -0.081 1.00 0.00 C ATOM 528 OG1 THR W 555 9.577 -0.605 -0.137 1.00 0.00 O ATOM 529 CG2 THR W 555 7.941 -1.984 0.984 1.00 0.00 C ATOM 0 H THR W 555 9.400 -2.306 -2.289 1.00 0.00 H new ATOM 0 HA THR W 555 6.663 -1.751 -1.369 1.00 0.00 H new ATOM 0 HB THR W 555 7.615 -0.030 0.182 1.00 0.00 H new ATOM 0 HG1 THR W 555 9.899 -0.388 0.763 1.00 0.00 H new ATOM 0 HG21 THR W 555 8.291 -1.616 1.949 1.00 0.00 H new ATOM 0 HG22 THR W 555 6.875 -2.204 1.045 1.00 0.00 H new ATOM 0 HG23 THR W 555 8.485 -2.892 0.723 1.00 0.00 H new ATOM 537 N THR W 556 6.867 0.700 -2.314 1.00 0.00 N ATOM 538 CA THR W 556 6.840 1.853 -3.206 1.00 0.00 C ATOM 539 C THR W 556 6.055 3.008 -2.598 1.00 0.00 C ATOM 540 O THR W 556 5.323 2.833 -1.624 1.00 0.00 O ATOM 541 CB THR W 556 6.227 1.493 -4.571 1.00 0.00 C ATOM 542 OG1 THR W 556 6.037 2.680 -5.352 1.00 0.00 O ATOM 543 CG2 THR W 556 4.895 0.779 -4.395 1.00 0.00 C ATOM 0 H THR W 556 6.143 0.704 -1.595 1.00 0.00 H new ATOM 0 HA THR W 556 7.876 2.161 -3.350 1.00 0.00 H new ATOM 0 HB THR W 556 6.915 0.824 -5.088 1.00 0.00 H new ATOM 0 HG1 THR W 556 5.648 2.442 -6.220 1.00 0.00 H new ATOM 0 HG21 THR W 556 4.481 0.535 -5.373 1.00 0.00 H new ATOM 0 HG22 THR W 556 5.046 -0.138 -3.826 1.00 0.00 H new ATOM 0 HG23 THR W 556 4.202 1.428 -3.860 1.00 0.00 H new ATOM 551 N TRP W 557 6.217 4.191 -3.180 1.00 0.00 N ATOM 552 CA TRP W 557 5.528 5.384 -2.699 1.00 0.00 C ATOM 553 C TRP W 557 4.193 5.595 -3.412 1.00 0.00 C ATOM 554 O TRP W 557 3.555 6.634 -3.245 1.00 0.00 O ATOM 555 CB TRP W 557 6.410 6.615 -2.905 1.00 0.00 C ATOM 556 CG TRP W 557 7.580 6.677 -1.974 1.00 0.00 C ATOM 557 CD1 TRP W 557 8.884 6.906 -2.309 1.00 0.00 C ATOM 558 CD2 TRP W 557 7.553 6.514 -0.555 1.00 0.00 C ATOM 559 NE1 TRP W 557 9.668 6.892 -1.182 1.00 0.00 N ATOM 560 CE2 TRP W 557 8.873 6.654 -0.092 1.00 0.00 C ATOM 561 CE3 TRP W 557 6.537 6.260 0.369 1.00 0.00 C ATOM 562 CZ2 TRP W 557 9.203 6.553 1.255 1.00 0.00 C ATOM 563 CZ3 TRP W 557 6.866 6.160 1.706 1.00 0.00 C ATOM 564 CH2 TRP W 557 8.190 6.306 2.139 1.00 0.00 C ATOM 0 H TRP W 557 6.820 4.350 -3.987 1.00 0.00 H new ATOM 0 HA TRP W 557 5.328 5.240 -1.637 1.00 0.00 H new ATOM 0 HB2 TRP W 557 6.773 6.623 -3.933 1.00 0.00 H new ATOM 0 HB3 TRP W 557 5.804 7.512 -2.774 1.00 0.00 H new ATOM 0 HD1 TRP W 557 9.245 7.073 -3.313 1.00 0.00 H new ATOM 0 HE1 TRP W 557 10.678 7.035 -1.160 1.00 0.00 H new ATOM 0 HE3 TRP W 557 5.514 6.144 0.044 1.00 0.00 H new ATOM 0 HZ2 TRP W 557 10.223 6.666 1.591 1.00 0.00 H new ATOM 0 HZ3 TRP W 557 6.089 5.966 2.431 1.00 0.00 H new ATOM 0 HH2 TRP W 557 8.415 6.222 3.192 1.00 0.00 H new ATOM 575 N ILE W 558 3.774 4.617 -4.210 1.00 0.00 N ATOM 576 CA ILE W 558 2.519 4.726 -4.941 1.00 0.00 C ATOM 577 C ILE W 558 1.674 3.470 -4.770 1.00 0.00 C ATOM 578 O ILE W 558 2.203 2.366 -4.641 1.00 0.00 O ATOM 579 CB ILE W 558 2.772 4.971 -6.440 1.00 0.00 C ATOM 580 CG1 ILE W 558 3.889 6.004 -6.622 1.00 0.00 C ATOM 581 CG2 ILE W 558 1.491 5.425 -7.129 1.00 0.00 C ATOM 582 CD1 ILE W 558 3.453 7.428 -6.347 1.00 0.00 C ATOM 0 H ILE W 558 4.282 3.746 -4.365 1.00 0.00 H new ATOM 0 HA ILE W 558 1.977 5.577 -4.528 1.00 0.00 H new ATOM 0 HB ILE W 558 3.089 4.036 -6.903 1.00 0.00 H new ATOM 0 HG12 ILE W 558 4.716 5.752 -5.958 1.00 0.00 H new ATOM 0 HG13 ILE W 558 4.268 5.940 -7.642 1.00 0.00 H new ATOM 0 HG21 ILE W 558 1.687 5.594 -8.188 1.00 0.00 H new ATOM 0 HG22 ILE W 558 0.727 4.655 -7.020 1.00 0.00 H new ATOM 0 HG23 ILE W 558 1.141 6.351 -6.673 1.00 0.00 H new ATOM 0 HD11 ILE W 558 4.297 8.102 -6.496 1.00 0.00 H new ATOM 0 HD12 ILE W 558 2.647 7.700 -7.028 1.00 0.00 H new ATOM 0 HD13 ILE W 558 3.102 7.509 -5.318 1.00 0.00 H new ATOM 594 N ASP W 559 0.358 3.647 -4.761 1.00 0.00 N ATOM 595 CA ASP W 559 -0.560 2.529 -4.597 1.00 0.00 C ATOM 596 C ASP W 559 -0.950 1.929 -5.950 1.00 0.00 C ATOM 597 O ASP W 559 -1.176 2.655 -6.918 1.00 0.00 O ATOM 598 CB ASP W 559 -1.814 2.982 -3.847 1.00 0.00 C ATOM 599 CG ASP W 559 -2.639 3.972 -4.643 1.00 0.00 C ATOM 600 OD1 ASP W 559 -3.073 3.620 -5.761 1.00 0.00 O ATOM 601 OD2 ASP W 559 -2.852 5.100 -4.150 1.00 0.00 O ATOM 0 H ASP W 559 -0.096 4.554 -4.865 1.00 0.00 H new ATOM 0 HA ASP W 559 -0.051 1.759 -4.017 1.00 0.00 H new ATOM 0 HB2 ASP W 559 -2.426 2.112 -3.610 1.00 0.00 H new ATOM 0 HB3 ASP W 559 -1.523 3.435 -2.899 1.00 0.00 H new ATOM 606 N PRO W 560 -1.041 0.589 -6.029 1.00 0.00 N ATOM 607 CA PRO W 560 -1.414 -0.106 -7.256 1.00 0.00 C ATOM 608 C PRO W 560 -2.928 -0.222 -7.428 1.00 0.00 C ATOM 609 O PRO W 560 -3.407 -0.892 -8.343 1.00 0.00 O ATOM 610 CB PRO W 560 -0.794 -1.490 -7.073 1.00 0.00 C ATOM 611 CG PRO W 560 -0.662 -1.693 -5.595 1.00 0.00 C ATOM 612 CD PRO W 560 -0.795 -0.348 -4.925 1.00 0.00 C ATOM 0 HA PRO W 560 -1.069 0.423 -8.144 1.00 0.00 H new ATOM 0 HB2 PRO W 560 -1.423 -2.261 -7.518 1.00 0.00 H new ATOM 0 HB3 PRO W 560 0.178 -1.550 -7.563 1.00 0.00 H new ATOM 0 HG2 PRO W 560 -1.431 -2.376 -5.234 1.00 0.00 H new ATOM 0 HG3 PRO W 560 0.302 -2.144 -5.357 1.00 0.00 H new ATOM 0 HD2 PRO W 560 -1.616 -0.341 -4.208 1.00 0.00 H new ATOM 0 HD3 PRO W 560 0.110 -0.086 -4.376 1.00 0.00 H new ATOM 620 N ARG W 561 -3.675 0.433 -6.546 1.00 0.00 N ATOM 621 CA ARG W 561 -5.130 0.401 -6.601 1.00 0.00 C ATOM 622 C ARG W 561 -5.648 1.435 -7.593 1.00 0.00 C ATOM 623 O ARG W 561 -6.533 1.151 -8.400 1.00 0.00 O ATOM 624 CB ARG W 561 -5.725 0.671 -5.212 1.00 0.00 C ATOM 625 CG ARG W 561 -4.800 0.317 -4.058 1.00 0.00 C ATOM 626 CD ARG W 561 -5.516 0.388 -2.721 1.00 0.00 C ATOM 627 NE ARG W 561 -5.692 1.766 -2.270 1.00 0.00 N ATOM 628 CZ ARG W 561 -5.809 2.123 -0.994 1.00 0.00 C ATOM 629 NH1 ARG W 561 -5.790 1.205 -0.035 1.00 0.00 N ATOM 630 NH2 ARG W 561 -5.951 3.401 -0.675 1.00 0.00 N ATOM 0 H ARG W 561 -3.295 0.993 -5.783 1.00 0.00 H new ATOM 0 HA ARG W 561 -5.437 -0.591 -6.931 1.00 0.00 H new ATOM 0 HB2 ARG W 561 -5.989 1.726 -5.141 1.00 0.00 H new ATOM 0 HB3 ARG W 561 -6.650 0.104 -5.109 1.00 0.00 H new ATOM 0 HG2 ARG W 561 -4.403 -0.687 -4.205 1.00 0.00 H new ATOM 0 HG3 ARG W 561 -3.949 0.998 -4.052 1.00 0.00 H new ATOM 0 HD2 ARG W 561 -6.490 -0.094 -2.805 1.00 0.00 H new ATOM 0 HD3 ARG W 561 -4.948 -0.168 -1.975 1.00 0.00 H new ATOM 0 HE ARG W 561 -5.727 2.500 -2.977 1.00 0.00 H new ATOM 0 HH11 ARG W 561 -5.685 0.219 -0.275 1.00 0.00 H new ATOM 0 HH12 ARG W 561 -5.880 1.486 0.941 1.00 0.00 H new ATOM 0 HH21 ARG W 561 -5.971 4.110 -1.408 1.00 0.00 H new ATOM 0 HH22 ARG W 561 -6.041 3.676 0.303 1.00 0.00 H new ATOM 644 N ASN W 562 -5.082 2.636 -7.530 1.00 0.00 N ATOM 645 CA ASN W 562 -5.477 3.717 -8.425 1.00 0.00 C ATOM 646 C ASN W 562 -4.267 4.538 -8.867 1.00 0.00 C ATOM 647 O ASN W 562 -4.409 5.673 -9.321 1.00 0.00 O ATOM 648 CB ASN W 562 -6.509 4.628 -7.752 1.00 0.00 C ATOM 649 CG ASN W 562 -6.285 4.769 -6.257 1.00 0.00 C ATOM 650 OD1 ASN W 562 -7.191 4.534 -5.458 1.00 0.00 O ATOM 651 ND2 ASN W 562 -5.074 5.154 -5.874 1.00 0.00 N ATOM 0 H ASN W 562 -4.347 2.885 -6.868 1.00 0.00 H new ATOM 0 HA ASN W 562 -5.928 3.265 -9.309 1.00 0.00 H new ATOM 0 HB2 ASN W 562 -6.472 5.614 -8.215 1.00 0.00 H new ATOM 0 HB3 ASN W 562 -7.508 4.230 -7.929 1.00 0.00 H new ATOM 0 HD21 ASN W 562 -4.864 5.266 -4.882 1.00 0.00 H new ATOM 0 HD22 ASN W 562 -4.353 5.338 -6.572 1.00 0.00 H new ATOM 658 N GLY W 563 -3.076 3.958 -8.737 1.00 0.00 N ATOM 659 CA GLY W 563 -1.863 4.652 -9.132 1.00 0.00 C ATOM 660 C GLY W 563 -1.724 6.012 -8.474 1.00 0.00 C ATOM 661 O GLY W 563 -1.460 7.007 -9.147 1.00 0.00 O ATOM 0 H GLY W 563 -2.930 3.020 -8.365 1.00 0.00 H new ATOM 0 HA2 GLY W 563 -0.999 4.039 -8.875 1.00 0.00 H new ATOM 0 HA3 GLY W 563 -1.856 4.775 -10.215 1.00 0.00 H new ATOM 727 N GLY P 228 13.987 7.323 1.095 1.00 0.00 N ATOM 728 CA GLY P 228 13.441 6.995 2.398 1.00 0.00 C ATOM 729 C GLY P 228 12.397 5.901 2.331 1.00 0.00 C ATOM 730 O GLY P 228 11.565 5.776 3.229 1.00 0.00 O ATOM 0 HA2 GLY P 228 14.249 6.681 3.058 1.00 0.00 H new ATOM 0 HA3 GLY P 228 12.998 7.889 2.838 1.00 0.00 H new ATOM 734 N LEU P 229 12.437 5.108 1.264 1.00 0.00 N ATOM 735 CA LEU P 229 11.485 4.019 1.085 1.00 0.00 C ATOM 736 C LEU P 229 12.100 2.684 1.511 1.00 0.00 C ATOM 737 O LEU P 229 12.948 2.134 0.808 1.00 0.00 O ATOM 738 CB LEU P 229 11.038 3.941 -0.377 1.00 0.00 C ATOM 739 CG LEU P 229 10.258 2.679 -0.752 1.00 0.00 C ATOM 740 CD1 LEU P 229 8.866 3.040 -1.249 1.00 0.00 C ATOM 741 CD2 LEU P 229 11.012 1.881 -1.805 1.00 0.00 C ATOM 0 H LEU P 229 13.119 5.200 0.511 1.00 0.00 H new ATOM 0 HA LEU P 229 10.618 4.219 1.714 1.00 0.00 H new ATOM 0 HB2 LEU P 229 10.419 4.811 -0.598 1.00 0.00 H new ATOM 0 HB3 LEU P 229 11.920 4.007 -1.014 1.00 0.00 H new ATOM 0 HG LEU P 229 10.154 2.060 0.139 1.00 0.00 H new ATOM 0 HD11 LEU P 229 8.326 2.130 -1.511 1.00 0.00 H new ATOM 0 HD12 LEU P 229 8.326 3.570 -0.464 1.00 0.00 H new ATOM 0 HD13 LEU P 229 8.948 3.679 -2.128 1.00 0.00 H new ATOM 0 HD21 LEU P 229 10.443 0.987 -2.060 1.00 0.00 H new ATOM 0 HD22 LEU P 229 11.147 2.492 -2.697 1.00 0.00 H new ATOM 0 HD23 LEU P 229 11.987 1.591 -1.413 1.00 0.00 H new ATOM 753 N PRO P 230 11.682 2.144 2.670 1.00 0.00 N ATOM 754 CA PRO P 230 12.199 0.867 3.180 1.00 0.00 C ATOM 755 C PRO P 230 11.963 -0.279 2.201 1.00 0.00 C ATOM 756 O PRO P 230 11.944 -0.072 0.987 1.00 0.00 O ATOM 757 CB PRO P 230 11.406 0.650 4.475 1.00 0.00 C ATOM 758 CG PRO P 230 10.935 2.008 4.864 1.00 0.00 C ATOM 759 CD PRO P 230 10.676 2.726 3.574 1.00 0.00 C ATOM 0 HA PRO P 230 13.278 0.892 3.332 1.00 0.00 H new ATOM 0 HB2 PRO P 230 10.568 -0.029 4.317 1.00 0.00 H new ATOM 0 HB3 PRO P 230 12.031 0.210 5.252 1.00 0.00 H new ATOM 0 HG2 PRO P 230 10.031 1.951 5.470 1.00 0.00 H new ATOM 0 HG3 PRO P 230 11.685 2.528 5.459 1.00 0.00 H new ATOM 0 HD2 PRO P 230 9.662 2.556 3.213 1.00 0.00 H new ATOM 0 HD3 PRO P 230 10.801 3.804 3.679 1.00 0.00 H new ATOM 767 N SER P 231 11.788 -1.489 2.725 1.00 0.00 N ATOM 768 CA SER P 231 11.560 -2.655 1.879 1.00 0.00 C ATOM 769 C SER P 231 10.729 -3.710 2.603 1.00 0.00 C ATOM 770 O SER P 231 10.540 -3.642 3.818 1.00 0.00 O ATOM 771 CB SER P 231 12.894 -3.256 1.435 1.00 0.00 C ATOM 772 OG SER P 231 13.344 -2.662 0.229 1.00 0.00 O ATOM 0 H SER P 231 11.800 -1.687 3.726 1.00 0.00 H new ATOM 0 HA SER P 231 11.004 -2.327 1.001 1.00 0.00 H new ATOM 0 HB2 SER P 231 13.640 -3.111 2.216 1.00 0.00 H new ATOM 0 HB3 SER P 231 12.784 -4.331 1.296 1.00 0.00 H new ATOM 0 HG SER P 231 13.021 -1.738 0.179 1.00 0.00 H new