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 25:sc= 0.434 USER MOD Set 1.2: W 550 HIS :FLIP no HE2:sc= 0.0747 F(o=-0.22,f=0.51) USER MOD Single : P 231 SER OG : rot 180:sc= 0 USER MOD Single : W 537 MET CE :methyl -175:sc= 0 (180deg=-0.07) USER MOD Single : W 538 GLN : amide:sc=-0.00492 K(o=-0.0049,f=-0.64) USER MOD Single : W 542 ASN : amide:sc= -0.0371 K(o=-0.037,f=-1.6) USER MOD Single : W 545 THR OG1 : rot 180:sc= 0.0507 USER MOD Single : W 552 SER OG : rot 180:sc= 0 USER MOD Single : W 555 THR OG1 : rot 24:sc= -3.53 USER MOD Single : W 556 THR OG1 : rot 180:sc= -0.0411 USER MOD Single : W 562 ASN : amide:sc= 0.0535 X(o=0.053,f=-0.34) USER MOD ----------------------------------------------------------------- ATOM 127 N LEU W 531 -6.826 -2.895 -0.835 1.00 0.00 N ATOM 128 CA LEU W 531 -5.470 -3.291 -1.192 1.00 0.00 C ATOM 129 C LEU W 531 -5.492 -4.507 -2.119 1.00 0.00 C ATOM 130 O LEU W 531 -5.805 -5.616 -1.686 1.00 0.00 O ATOM 131 CB LEU W 531 -4.662 -3.606 0.069 1.00 0.00 C ATOM 132 CG LEU W 531 -4.858 -2.622 1.225 1.00 0.00 C ATOM 133 CD1 LEU W 531 -4.333 -3.212 2.524 1.00 0.00 C ATOM 134 CD2 LEU W 531 -4.168 -1.300 0.921 1.00 0.00 C ATOM 0 HA LEU W 531 -4.996 -2.462 -1.718 1.00 0.00 H new ATOM 0 HB2 LEU W 531 -4.929 -4.605 0.413 1.00 0.00 H new ATOM 0 HB3 LEU W 531 -3.604 -3.631 -0.192 1.00 0.00 H new ATOM 0 HG LEU W 531 -5.926 -2.435 1.341 1.00 0.00 H new ATOM 0 HD11 LEU W 531 -4.481 -2.498 3.334 1.00 0.00 H new ATOM 0 HD12 LEU W 531 -4.871 -4.133 2.749 1.00 0.00 H new ATOM 0 HD13 LEU W 531 -3.270 -3.429 2.422 1.00 0.00 H new ATOM 0 HD21 LEU W 531 -4.317 -0.612 1.753 1.00 0.00 H new ATOM 0 HD22 LEU W 531 -3.101 -1.471 0.778 1.00 0.00 H new ATOM 0 HD23 LEU W 531 -4.591 -0.869 0.014 1.00 0.00 H new ATOM 146 N PRO W 532 -5.173 -4.312 -3.412 1.00 0.00 N ATOM 147 CA PRO W 532 -5.161 -5.388 -4.409 1.00 0.00 C ATOM 148 C PRO W 532 -4.554 -6.695 -3.884 1.00 0.00 C ATOM 149 O PRO W 532 -4.000 -6.743 -2.786 1.00 0.00 O ATOM 150 CB PRO W 532 -4.313 -4.775 -5.524 1.00 0.00 C ATOM 151 CG PRO W 532 -4.693 -3.343 -5.482 1.00 0.00 C ATOM 152 CD PRO W 532 -4.804 -3.017 -4.019 1.00 0.00 C ATOM 0 HA PRO W 532 -6.162 -5.688 -4.720 1.00 0.00 H new ATOM 0 HB2 PRO W 532 -3.247 -4.915 -5.344 1.00 0.00 H new ATOM 0 HB3 PRO W 532 -4.535 -5.223 -6.493 1.00 0.00 H new ATOM 0 HG2 PRO W 532 -3.943 -2.720 -5.970 1.00 0.00 H new ATOM 0 HG3 PRO W 532 -5.637 -3.169 -5.999 1.00 0.00 H new ATOM 0 HD2 PRO W 532 -3.864 -2.638 -3.618 1.00 0.00 H new ATOM 0 HD3 PRO W 532 -5.560 -2.255 -3.833 1.00 0.00 H new ATOM 160 N PRO W 533 -4.675 -7.781 -4.668 1.00 0.00 N ATOM 161 CA PRO W 533 -4.175 -9.106 -4.307 1.00 0.00 C ATOM 162 C PRO W 533 -2.929 -9.108 -3.441 1.00 0.00 C ATOM 163 O PRO W 533 -2.940 -9.608 -2.316 1.00 0.00 O ATOM 164 CB PRO W 533 -3.886 -9.719 -5.670 1.00 0.00 C ATOM 165 CG PRO W 533 -4.946 -9.159 -6.560 1.00 0.00 C ATOM 166 CD PRO W 533 -5.329 -7.811 -5.990 1.00 0.00 C ATOM 0 HA PRO W 533 -4.894 -9.647 -3.692 1.00 0.00 H new ATOM 0 HB2 PRO W 533 -2.889 -9.453 -6.022 1.00 0.00 H new ATOM 0 HB3 PRO W 533 -3.931 -10.807 -5.634 1.00 0.00 H new ATOM 0 HG2 PRO W 533 -4.579 -9.057 -7.581 1.00 0.00 H new ATOM 0 HG3 PRO W 533 -5.810 -9.823 -6.597 1.00 0.00 H new ATOM 0 HD2 PRO W 533 -4.982 -6.996 -6.625 1.00 0.00 H new ATOM 0 HD3 PRO W 533 -6.411 -7.708 -5.902 1.00 0.00 H new ATOM 174 N ARG W 534 -1.859 -8.575 -3.978 1.00 0.00 N ATOM 175 CA ARG W 534 -0.588 -8.538 -3.266 1.00 0.00 C ATOM 176 C ARG W 534 -0.145 -7.109 -2.999 1.00 0.00 C ATOM 177 O ARG W 534 0.813 -6.624 -3.600 1.00 0.00 O ATOM 178 CB ARG W 534 0.482 -9.279 -4.069 1.00 0.00 C ATOM 179 CG ARG W 534 0.147 -10.740 -4.322 1.00 0.00 C ATOM 180 CD ARG W 534 0.366 -11.588 -3.079 1.00 0.00 C ATOM 181 NE ARG W 534 1.701 -12.179 -3.044 1.00 0.00 N ATOM 182 CZ ARG W 534 2.077 -13.098 -2.158 1.00 0.00 C ATOM 183 NH1 ARG W 534 1.221 -13.529 -1.241 1.00 0.00 N ATOM 184 NH2 ARG W 534 3.310 -13.587 -2.189 1.00 0.00 N ATOM 0 H ARG W 534 -1.835 -8.157 -4.908 1.00 0.00 H new ATOM 0 HA ARG W 534 -0.725 -9.032 -2.304 1.00 0.00 H new ATOM 0 HB2 ARG W 534 0.621 -8.775 -5.026 1.00 0.00 H new ATOM 0 HB3 ARG W 534 1.431 -9.219 -3.536 1.00 0.00 H new ATOM 0 HG2 ARG W 534 -0.891 -10.825 -4.643 1.00 0.00 H new ATOM 0 HG3 ARG W 534 0.765 -11.120 -5.136 1.00 0.00 H new ATOM 0 HD2 ARG W 534 0.219 -10.973 -2.191 1.00 0.00 H new ATOM 0 HD3 ARG W 534 -0.382 -12.381 -3.045 1.00 0.00 H new ATOM 0 HE ARG W 534 2.383 -11.870 -3.737 1.00 0.00 H new ATOM 0 HH11 ARG W 534 0.272 -13.156 -1.214 1.00 0.00 H new ATOM 0 HH12 ARG W 534 1.512 -14.233 -0.563 1.00 0.00 H new ATOM 0 HH21 ARG W 534 3.971 -13.259 -2.893 1.00 0.00 H new ATOM 0 HH22 ARG W 534 3.597 -14.291 -1.509 1.00 0.00 H new ATOM 198 N TRP W 535 -0.849 -6.439 -2.093 1.00 0.00 N ATOM 199 CA TRP W 535 -0.524 -5.063 -1.753 1.00 0.00 C ATOM 200 C TRP W 535 -1.099 -4.663 -0.399 1.00 0.00 C ATOM 201 O TRP W 535 -2.099 -5.219 0.055 1.00 0.00 O ATOM 202 CB TRP W 535 -1.036 -4.127 -2.843 1.00 0.00 C ATOM 203 CG TRP W 535 -0.236 -4.229 -4.100 1.00 0.00 C ATOM 204 CD1 TRP W 535 -0.552 -4.937 -5.224 1.00 0.00 C ATOM 205 CD2 TRP W 535 1.028 -3.618 -4.352 1.00 0.00 C ATOM 206 NE1 TRP W 535 0.437 -4.791 -6.165 1.00 0.00 N ATOM 207 CE2 TRP W 535 1.420 -3.982 -5.651 1.00 0.00 C ATOM 208 CE3 TRP W 535 1.860 -2.791 -3.600 1.00 0.00 C ATOM 209 CZ2 TRP W 535 2.616 -3.544 -6.214 1.00 0.00 C ATOM 210 CZ3 TRP W 535 3.046 -2.357 -4.157 1.00 0.00 C ATOM 211 CH2 TRP W 535 3.415 -2.733 -5.454 1.00 0.00 C ATOM 0 H TRP W 535 -1.644 -6.826 -1.584 1.00 0.00 H new ATOM 0 HA TRP W 535 0.561 -4.982 -1.683 1.00 0.00 H new ATOM 0 HB2 TRP W 535 -2.079 -4.360 -3.059 1.00 0.00 H new ATOM 0 HB3 TRP W 535 -1.008 -3.100 -2.479 1.00 0.00 H new ATOM 0 HD1 TRP W 535 -1.448 -5.525 -5.354 1.00 0.00 H new ATOM 0 HE1 TRP W 535 0.441 -5.214 -7.093 1.00 0.00 H new ATOM 0 HE3 TRP W 535 1.582 -2.495 -2.599 1.00 0.00 H new ATOM 0 HZ2 TRP W 535 2.903 -3.834 -7.214 1.00 0.00 H new ATOM 0 HZ3 TRP W 535 3.700 -1.717 -3.583 1.00 0.00 H new ATOM 0 HH2 TRP W 535 4.349 -2.376 -5.863 1.00 0.00 H new ATOM 222 N SER W 536 -0.452 -3.694 0.241 1.00 0.00 N ATOM 223 CA SER W 536 -0.885 -3.210 1.546 1.00 0.00 C ATOM 224 C SER W 536 -0.420 -1.777 1.774 1.00 0.00 C ATOM 225 O SER W 536 0.140 -1.143 0.879 1.00 0.00 O ATOM 226 CB SER W 536 -0.336 -4.112 2.652 1.00 0.00 C ATOM 227 OG SER W 536 -1.171 -5.241 2.854 1.00 0.00 O ATOM 0 H SER W 536 0.378 -3.227 -0.125 1.00 0.00 H new ATOM 0 HA SER W 536 -1.975 -3.231 1.571 1.00 0.00 H new ATOM 0 HB2 SER W 536 0.669 -4.442 2.390 1.00 0.00 H new ATOM 0 HB3 SER W 536 -0.254 -3.546 3.580 1.00 0.00 H new ATOM 0 HG SER W 536 -1.668 -5.432 2.031 1.00 0.00 H new ATOM 233 N MET W 537 -0.658 -1.273 2.978 1.00 0.00 N ATOM 234 CA MET W 537 -0.267 0.084 3.331 1.00 0.00 C ATOM 235 C MET W 537 0.620 0.085 4.571 1.00 0.00 C ATOM 236 O MET W 537 0.498 -0.785 5.433 1.00 0.00 O ATOM 237 CB MET W 537 -1.513 0.931 3.578 1.00 0.00 C ATOM 238 CG MET W 537 -2.529 0.854 2.451 1.00 0.00 C ATOM 239 SD MET W 537 -3.359 2.427 2.154 1.00 0.00 S ATOM 240 CE MET W 537 -4.911 2.161 3.009 1.00 0.00 C ATOM 0 H MET W 537 -1.121 -1.786 3.728 1.00 0.00 H new ATOM 0 HA MET W 537 0.301 0.510 2.504 1.00 0.00 H new ATOM 0 HB2 MET W 537 -1.985 0.607 4.505 1.00 0.00 H new ATOM 0 HB3 MET W 537 -1.215 1.970 3.718 1.00 0.00 H new ATOM 0 HG2 MET W 537 -2.028 0.534 1.537 1.00 0.00 H new ATOM 0 HG3 MET W 537 -3.273 0.094 2.690 1.00 0.00 H new ATOM 0 HE1 MET W 537 -5.570 3.013 2.841 1.00 0.00 H new ATOM 0 HE2 MET W 537 -5.385 1.256 2.630 1.00 0.00 H new ATOM 0 HE3 MET W 537 -4.724 2.052 4.077 1.00 0.00 H new ATOM 250 N GLN W 538 1.513 1.067 4.657 1.00 0.00 N ATOM 251 CA GLN W 538 2.418 1.172 5.795 1.00 0.00 C ATOM 252 C GLN W 538 3.130 2.521 5.807 1.00 0.00 C ATOM 253 O GLN W 538 3.512 3.043 4.758 1.00 0.00 O ATOM 254 CB GLN W 538 3.448 0.042 5.760 1.00 0.00 C ATOM 255 CG GLN W 538 4.372 0.024 6.966 1.00 0.00 C ATOM 256 CD GLN W 538 3.885 -0.904 8.061 1.00 0.00 C ATOM 257 OE1 GLN W 538 2.683 -1.122 8.216 1.00 0.00 O ATOM 258 NE2 GLN W 538 4.818 -1.457 8.827 1.00 0.00 N ATOM 0 H GLN W 538 1.628 1.798 3.955 1.00 0.00 H new ATOM 0 HA GLN W 538 1.824 1.088 6.705 1.00 0.00 H new ATOM 0 HB2 GLN W 538 2.926 -0.913 5.699 1.00 0.00 H new ATOM 0 HB3 GLN W 538 4.048 0.136 4.855 1.00 0.00 H new ATOM 0 HG2 GLN W 538 5.369 -0.284 6.651 1.00 0.00 H new ATOM 0 HG3 GLN W 538 4.462 1.034 7.365 1.00 0.00 H new ATOM 0 HE21 GLN W 538 5.803 -1.248 8.663 1.00 0.00 H new ATOM 0 HE22 GLN W 538 4.550 -2.091 9.580 1.00 0.00 H new ATOM 267 N VAL W 539 3.310 3.078 7.000 1.00 0.00 N ATOM 268 CA VAL W 539 3.981 4.363 7.151 1.00 0.00 C ATOM 269 C VAL W 539 5.490 4.176 7.269 1.00 0.00 C ATOM 270 O VAL W 539 5.960 3.280 7.970 1.00 0.00 O ATOM 271 CB VAL W 539 3.468 5.125 8.389 1.00 0.00 C ATOM 272 CG1 VAL W 539 3.833 4.382 9.665 1.00 0.00 C ATOM 273 CG2 VAL W 539 4.020 6.543 8.413 1.00 0.00 C ATOM 0 H VAL W 539 3.000 2.659 7.877 1.00 0.00 H new ATOM 0 HA VAL W 539 3.756 4.948 6.259 1.00 0.00 H new ATOM 0 HB VAL W 539 2.381 5.184 8.329 1.00 0.00 H new ATOM 0 HG11 VAL W 539 3.462 4.936 10.527 1.00 0.00 H new ATOM 0 HG12 VAL W 539 3.382 3.390 9.650 1.00 0.00 H new ATOM 0 HG13 VAL W 539 4.917 4.287 9.733 1.00 0.00 H new ATOM 0 HG21 VAL W 539 3.646 7.064 9.294 1.00 0.00 H new ATOM 0 HG22 VAL W 539 5.109 6.509 8.446 1.00 0.00 H new ATOM 0 HG23 VAL W 539 3.701 7.073 7.516 1.00 0.00 H new ATOM 283 N ALA W 540 6.245 5.024 6.578 1.00 0.00 N ATOM 284 CA ALA W 540 7.701 4.944 6.608 1.00 0.00 C ATOM 285 C ALA W 540 8.303 6.112 7.384 1.00 0.00 C ATOM 286 O ALA W 540 7.679 7.164 7.523 1.00 0.00 O ATOM 287 CB ALA W 540 8.257 4.907 5.192 1.00 0.00 C ATOM 0 H ALA W 540 5.874 5.772 5.992 1.00 0.00 H new ATOM 0 HA ALA W 540 7.977 4.022 7.120 1.00 0.00 H new ATOM 0 HB1 ALA W 540 9.345 4.847 5.230 1.00 0.00 H new ATOM 0 HB2 ALA W 540 7.864 4.035 4.669 1.00 0.00 H new ATOM 0 HB3 ALA W 540 7.961 5.812 4.661 1.00 0.00 H new ATOM 293 N PRO W 541 9.534 5.942 7.896 1.00 0.00 N ATOM 294 CA PRO W 541 10.225 6.987 8.657 1.00 0.00 C ATOM 295 C PRO W 541 10.471 8.233 7.816 1.00 0.00 C ATOM 296 O PRO W 541 10.502 9.349 8.333 1.00 0.00 O ATOM 297 CB PRO W 541 11.560 6.340 9.049 1.00 0.00 C ATOM 298 CG PRO W 541 11.354 4.873 8.875 1.00 0.00 C ATOM 299 CD PRO W 541 10.348 4.723 7.771 1.00 0.00 C ATOM 0 HA PRO W 541 9.637 7.319 9.513 1.00 0.00 H new ATOM 0 HB2 PRO W 541 12.372 6.701 8.417 1.00 0.00 H new ATOM 0 HB3 PRO W 541 11.826 6.580 10.078 1.00 0.00 H new ATOM 0 HG2 PRO W 541 12.290 4.375 8.620 1.00 0.00 H new ATOM 0 HG3 PRO W 541 10.992 4.418 9.797 1.00 0.00 H new ATOM 0 HD2 PRO W 541 10.828 4.657 6.794 1.00 0.00 H new ATOM 0 HD3 PRO W 541 9.747 3.822 7.893 1.00 0.00 H new ATOM 307 N ASN W 542 10.642 8.031 6.513 1.00 0.00 N ATOM 308 CA ASN W 542 10.883 9.134 5.588 1.00 0.00 C ATOM 309 C ASN W 542 9.868 10.253 5.799 1.00 0.00 C ATOM 310 O ASN W 542 10.190 11.432 5.649 1.00 0.00 O ATOM 311 CB ASN W 542 10.821 8.634 4.144 1.00 0.00 C ATOM 312 CG ASN W 542 10.957 9.755 3.132 1.00 0.00 C ATOM 313 OD1 ASN W 542 11.484 10.824 3.441 1.00 0.00 O ATOM 314 ND2 ASN W 542 10.481 9.514 1.916 1.00 0.00 N ATOM 0 H ASN W 542 10.618 7.111 6.073 1.00 0.00 H new ATOM 0 HA ASN W 542 11.878 9.533 5.785 1.00 0.00 H new ATOM 0 HB2 ASN W 542 11.615 7.905 3.982 1.00 0.00 H new ATOM 0 HB3 ASN W 542 9.875 8.117 3.983 1.00 0.00 H new ATOM 0 HD21 ASN W 542 10.544 10.230 1.192 1.00 0.00 H new ATOM 0 HD22 ASN W 542 10.052 8.613 1.706 1.00 0.00 H new ATOM 321 N GLY W 543 8.644 9.878 6.153 1.00 0.00 N ATOM 322 CA GLY W 543 7.606 10.864 6.382 1.00 0.00 C ATOM 323 C GLY W 543 6.361 10.628 5.544 1.00 0.00 C ATOM 324 O GLY W 543 5.372 11.346 5.686 1.00 0.00 O ATOM 0 H GLY W 543 8.353 8.909 6.285 1.00 0.00 H new ATOM 0 HA2 GLY W 543 7.333 10.856 7.437 1.00 0.00 H new ATOM 0 HA3 GLY W 543 8.001 11.856 6.163 1.00 0.00 H new ATOM 328 N ARG W 544 6.402 9.626 4.668 1.00 0.00 N ATOM 329 CA ARG W 544 5.258 9.322 3.817 1.00 0.00 C ATOM 330 C ARG W 544 4.920 7.833 3.859 1.00 0.00 C ATOM 331 O ARG W 544 5.790 6.995 4.089 1.00 0.00 O ATOM 332 CB ARG W 544 5.531 9.781 2.374 1.00 0.00 C ATOM 333 CG ARG W 544 6.327 8.789 1.538 1.00 0.00 C ATOM 334 CD ARG W 544 6.635 9.343 0.157 1.00 0.00 C ATOM 335 NE ARG W 544 8.050 9.214 -0.177 1.00 0.00 N ATOM 336 CZ ARG W 544 8.598 9.734 -1.270 1.00 0.00 C ATOM 337 NH1 ARG W 544 7.851 10.413 -2.130 1.00 0.00 N ATOM 338 NH2 ARG W 544 9.893 9.574 -1.504 1.00 0.00 N ATOM 0 H ARG W 544 7.208 9.017 4.531 1.00 0.00 H new ATOM 0 HA ARG W 544 4.394 9.867 4.198 1.00 0.00 H new ATOM 0 HB2 ARG W 544 4.578 9.971 1.880 1.00 0.00 H new ATOM 0 HB3 ARG W 544 6.070 10.728 2.403 1.00 0.00 H new ATOM 0 HG2 ARG W 544 7.258 8.546 2.049 1.00 0.00 H new ATOM 0 HG3 ARG W 544 5.765 7.860 1.441 1.00 0.00 H new ATOM 0 HD2 ARG W 544 6.037 8.817 -0.587 1.00 0.00 H new ATOM 0 HD3 ARG W 544 6.346 10.393 0.114 1.00 0.00 H new ATOM 0 HE ARG W 544 8.651 8.696 0.464 1.00 0.00 H new ATOM 0 HH11 ARG W 544 6.854 10.537 -1.953 1.00 0.00 H new ATOM 0 HH12 ARG W 544 8.273 10.812 -2.969 1.00 0.00 H new ATOM 0 HH21 ARG W 544 10.470 9.051 -0.845 1.00 0.00 H new ATOM 0 HH22 ARG W 544 10.313 9.974 -2.343 1.00 0.00 H new ATOM 352 N THR W 545 3.650 7.515 3.632 1.00 0.00 N ATOM 353 CA THR W 545 3.198 6.129 3.637 1.00 0.00 C ATOM 354 C THR W 545 3.534 5.440 2.323 1.00 0.00 C ATOM 355 O THR W 545 3.532 6.066 1.264 1.00 0.00 O ATOM 356 CB THR W 545 1.683 6.017 3.877 1.00 0.00 C ATOM 357 OG1 THR W 545 1.015 7.169 3.349 1.00 0.00 O ATOM 358 CG2 THR W 545 1.376 5.879 5.360 1.00 0.00 C ATOM 0 H THR W 545 2.916 8.198 3.442 1.00 0.00 H new ATOM 0 HA THR W 545 3.722 5.639 4.457 1.00 0.00 H new ATOM 0 HB THR W 545 1.323 5.124 3.365 1.00 0.00 H new ATOM 0 HG1 THR W 545 0.051 7.088 3.505 1.00 0.00 H new ATOM 0 HG21 THR W 545 0.298 5.802 5.503 1.00 0.00 H new ATOM 0 HG22 THR W 545 1.859 4.983 5.750 1.00 0.00 H new ATOM 0 HG23 THR W 545 1.751 6.754 5.892 1.00 0.00 H new ATOM 366 N PHE W 546 3.820 4.149 2.399 1.00 0.00 N ATOM 367 CA PHE W 546 4.158 3.374 1.214 1.00 0.00 C ATOM 368 C PHE W 546 3.316 2.108 1.131 1.00 0.00 C ATOM 369 O PHE W 546 2.644 1.732 2.091 1.00 0.00 O ATOM 370 CB PHE W 546 5.634 2.996 1.236 1.00 0.00 C ATOM 371 CG PHE W 546 6.045 2.278 2.487 1.00 0.00 C ATOM 372 CD1 PHE W 546 6.276 2.976 3.660 1.00 0.00 C ATOM 373 CD2 PHE W 546 6.199 0.901 2.487 1.00 0.00 C ATOM 374 CE1 PHE W 546 6.655 2.311 4.813 1.00 0.00 C ATOM 375 CE2 PHE W 546 6.577 0.232 3.635 1.00 0.00 C ATOM 376 CZ PHE W 546 6.804 0.938 4.800 1.00 0.00 C ATOM 0 H PHE W 546 3.825 3.616 3.268 1.00 0.00 H new ATOM 0 HA PHE W 546 3.951 3.992 0.340 1.00 0.00 H new ATOM 0 HB2 PHE W 546 5.853 2.365 0.375 1.00 0.00 H new ATOM 0 HB3 PHE W 546 6.235 3.899 1.130 1.00 0.00 H new ATOM 0 HD1 PHE W 546 6.159 4.050 3.675 1.00 0.00 H new ATOM 0 HD2 PHE W 546 6.021 0.344 1.579 1.00 0.00 H new ATOM 0 HE1 PHE W 546 6.834 2.865 5.722 1.00 0.00 H new ATOM 0 HE2 PHE W 546 6.695 -0.841 3.621 1.00 0.00 H new ATOM 0 HZ PHE W 546 7.098 0.417 5.699 1.00 0.00 H new ATOM 386 N PHE W 547 3.372 1.447 -0.019 1.00 0.00 N ATOM 387 CA PHE W 547 2.628 0.212 -0.221 1.00 0.00 C ATOM 388 C PHE W 547 3.556 -0.990 -0.111 1.00 0.00 C ATOM 389 O PHE W 547 4.750 -0.891 -0.397 1.00 0.00 O ATOM 390 CB PHE W 547 1.927 0.223 -1.578 1.00 0.00 C ATOM 391 CG PHE W 547 0.443 0.435 -1.472 1.00 0.00 C ATOM 392 CD1 PHE W 547 -0.064 1.529 -0.789 1.00 0.00 C ATOM 393 CD2 PHE W 547 -0.442 -0.461 -2.047 1.00 0.00 C ATOM 394 CE1 PHE W 547 -1.428 1.726 -0.683 1.00 0.00 C ATOM 395 CE2 PHE W 547 -1.808 -0.269 -1.944 1.00 0.00 C ATOM 396 CZ PHE W 547 -2.301 0.826 -1.261 1.00 0.00 C ATOM 0 H PHE W 547 3.924 1.745 -0.823 1.00 0.00 H new ATOM 0 HA PHE W 547 1.868 0.136 0.557 1.00 0.00 H new ATOM 0 HB2 PHE W 547 2.357 1.011 -2.196 1.00 0.00 H new ATOM 0 HB3 PHE W 547 2.118 -0.722 -2.087 1.00 0.00 H new ATOM 0 HD1 PHE W 547 0.614 2.236 -0.334 1.00 0.00 H new ATOM 0 HD2 PHE W 547 -0.062 -1.319 -2.582 1.00 0.00 H new ATOM 0 HE1 PHE W 547 -1.810 2.583 -0.149 1.00 0.00 H new ATOM 0 HE2 PHE W 547 -2.489 -0.975 -2.397 1.00 0.00 H new ATOM 0 HZ PHE W 547 -3.367 0.978 -1.179 1.00 0.00 H new ATOM 406 N ILE W 548 3.009 -2.117 0.321 1.00 0.00 N ATOM 407 CA ILE W 548 3.798 -3.328 0.488 1.00 0.00 C ATOM 408 C ILE W 548 3.489 -4.363 -0.585 1.00 0.00 C ATOM 409 O ILE W 548 2.415 -4.961 -0.595 1.00 0.00 O ATOM 410 CB ILE W 548 3.563 -3.948 1.874 1.00 0.00 C ATOM 411 CG1 ILE W 548 3.817 -2.888 2.955 1.00 0.00 C ATOM 412 CG2 ILE W 548 4.455 -5.170 2.060 1.00 0.00 C ATOM 413 CD1 ILE W 548 4.063 -3.450 4.342 1.00 0.00 C ATOM 0 H ILE W 548 2.023 -2.218 0.562 1.00 0.00 H new ATOM 0 HA ILE W 548 4.844 -3.036 0.392 1.00 0.00 H new ATOM 0 HB ILE W 548 2.529 -4.282 1.961 1.00 0.00 H new ATOM 0 HG12 ILE W 548 4.678 -2.288 2.662 1.00 0.00 H new ATOM 0 HG13 ILE W 548 2.960 -2.216 2.996 1.00 0.00 H new ATOM 0 HG21 ILE W 548 4.280 -5.601 3.046 1.00 0.00 H new ATOM 0 HG22 ILE W 548 4.223 -5.910 1.294 1.00 0.00 H new ATOM 0 HG23 ILE W 548 5.500 -4.874 1.974 1.00 0.00 H new ATOM 0 HD11 ILE W 548 4.233 -2.631 5.041 1.00 0.00 H new ATOM 0 HD12 ILE W 548 3.194 -4.025 4.661 1.00 0.00 H new ATOM 0 HD13 ILE W 548 4.939 -4.098 4.322 1.00 0.00 H new ATOM 425 N ASP W 549 4.443 -4.570 -1.486 1.00 0.00 N ATOM 426 CA ASP W 549 4.282 -5.536 -2.565 1.00 0.00 C ATOM 427 C ASP W 549 4.624 -6.946 -2.089 1.00 0.00 C ATOM 428 O ASP W 549 5.794 -7.282 -1.906 1.00 0.00 O ATOM 429 CB ASP W 549 5.173 -5.156 -3.748 1.00 0.00 C ATOM 430 CG ASP W 549 5.126 -6.182 -4.863 1.00 0.00 C ATOM 431 OD1 ASP W 549 4.011 -6.612 -5.228 1.00 0.00 O ATOM 432 OD2 ASP W 549 6.203 -6.555 -5.372 1.00 0.00 O ATOM 0 H ASP W 549 5.338 -4.080 -1.490 1.00 0.00 H new ATOM 0 HA ASP W 549 3.239 -5.522 -2.882 1.00 0.00 H new ATOM 0 HB2 ASP W 549 4.861 -4.187 -4.137 1.00 0.00 H new ATOM 0 HB3 ASP W 549 6.201 -5.045 -3.404 1.00 0.00 H new ATOM 437 N HIS W 550 3.597 -7.766 -1.894 1.00 0.00 N ATOM 438 CA HIS W 550 3.794 -9.139 -1.441 1.00 0.00 C ATOM 439 C HIS W 550 4.318 -10.014 -2.576 1.00 0.00 C ATOM 440 O HIS W 550 4.985 -11.021 -2.338 1.00 0.00 O ATOM 441 CB HIS W 550 2.484 -9.718 -0.902 1.00 0.00 C ATOM 442 CG HIS W 550 1.960 -9.010 0.309 1.00 0.00 C ATOM 443 ND1 HIS W 550 1.566 -7.720 0.451 1.00 0.00 N flip ATOM 444 CD2 HIS W 550 1.805 -9.662 1.508 1.00 0.00 C flip ATOM 445 CE1 HIS W 550 1.162 -7.572 1.754 1.00 0.00 C flip ATOM 446 NE2 HIS W 550 1.325 -8.764 2.349 1.00 0.00 N flip ATOM 0 H HIS W 550 2.622 -7.505 -2.042 1.00 0.00 H new ATOM 0 HA HIS W 550 4.533 -9.127 -0.640 1.00 0.00 H new ATOM 0 HB2 HIS W 550 1.730 -9.679 -1.688 1.00 0.00 H new ATOM 0 HB3 HIS W 550 2.636 -10.770 -0.659 1.00 0.00 H new ATOM 0 HD1 HIS W 550 1.569 -6.999 -0.271 1.00 0.00 H new ATOM 0 HD2 HIS W 550 2.030 -10.697 1.720 1.00 0.00 H new ATOM 0 HE1 HIS W 550 0.785 -6.670 2.213 1.00 0.00 H new ATOM 454 N ALA W 551 4.013 -9.622 -3.809 1.00 0.00 N ATOM 455 CA ALA W 551 4.455 -10.372 -4.978 1.00 0.00 C ATOM 456 C ALA W 551 5.962 -10.592 -4.948 1.00 0.00 C ATOM 457 O ALA W 551 6.458 -11.624 -5.401 1.00 0.00 O ATOM 458 CB ALA W 551 4.052 -9.646 -6.253 1.00 0.00 C ATOM 0 H ALA W 551 3.462 -8.791 -4.024 1.00 0.00 H new ATOM 0 HA ALA W 551 3.970 -11.348 -4.959 1.00 0.00 H new ATOM 0 HB1 ALA W 551 4.388 -10.217 -7.119 1.00 0.00 H new ATOM 0 HB2 ALA W 551 2.967 -9.543 -6.286 1.00 0.00 H new ATOM 0 HB3 ALA W 551 4.511 -8.658 -6.270 1.00 0.00 H new ATOM 464 N SER W 552 6.685 -9.615 -4.412 1.00 0.00 N ATOM 465 CA SER W 552 8.137 -9.700 -4.324 1.00 0.00 C ATOM 466 C SER W 552 8.639 -9.219 -2.964 1.00 0.00 C ATOM 467 O SER W 552 9.816 -8.895 -2.808 1.00 0.00 O ATOM 468 CB SER W 552 8.778 -8.870 -5.434 1.00 0.00 C ATOM 469 OG SER W 552 9.631 -9.665 -6.241 1.00 0.00 O ATOM 0 H SER W 552 6.289 -8.755 -4.032 1.00 0.00 H new ATOM 0 HA SER W 552 8.420 -10.746 -4.442 1.00 0.00 H new ATOM 0 HB2 SER W 552 8.000 -8.423 -6.053 1.00 0.00 H new ATOM 0 HB3 SER W 552 9.347 -8.050 -4.996 1.00 0.00 H new ATOM 0 HG SER W 552 10.027 -9.109 -6.945 1.00 0.00 H new ATOM 475 N ARG W 553 7.743 -9.175 -1.982 1.00 0.00 N ATOM 476 CA ARG W 553 8.103 -8.733 -0.640 1.00 0.00 C ATOM 477 C ARG W 553 8.871 -7.416 -0.685 1.00 0.00 C ATOM 478 O ARG W 553 9.928 -7.280 -0.068 1.00 0.00 O ATOM 479 CB ARG W 553 8.942 -9.802 0.064 1.00 0.00 C ATOM 480 CG ARG W 553 8.111 -10.892 0.721 1.00 0.00 C ATOM 481 CD ARG W 553 7.221 -11.600 -0.289 1.00 0.00 C ATOM 482 NE ARG W 553 6.491 -12.713 0.310 1.00 0.00 N ATOM 483 CZ ARG W 553 5.912 -13.679 -0.396 1.00 0.00 C ATOM 484 NH1 ARG W 553 5.977 -13.663 -1.721 1.00 0.00 N ATOM 485 NH2 ARG W 553 5.267 -14.660 0.220 1.00 0.00 N ATOM 0 H ARG W 553 6.764 -9.440 -2.091 1.00 0.00 H new ATOM 0 HA ARG W 553 7.182 -8.575 -0.079 1.00 0.00 H new ATOM 0 HB2 ARG W 553 9.617 -10.258 -0.661 1.00 0.00 H new ATOM 0 HB3 ARG W 553 9.563 -9.324 0.821 1.00 0.00 H new ATOM 0 HG2 ARG W 553 8.771 -11.617 1.197 1.00 0.00 H new ATOM 0 HG3 ARG W 553 7.495 -10.457 1.508 1.00 0.00 H new ATOM 0 HD2 ARG W 553 6.513 -10.887 -0.710 1.00 0.00 H new ATOM 0 HD3 ARG W 553 7.831 -11.969 -1.114 1.00 0.00 H new ATOM 0 HE ARG W 553 6.421 -12.752 1.327 1.00 0.00 H new ATOM 0 HH11 ARG W 553 6.471 -12.909 -2.198 1.00 0.00 H new ATOM 0 HH12 ARG W 553 5.533 -14.404 -2.262 1.00 0.00 H new ATOM 0 HH21 ARG W 553 5.214 -14.675 1.239 1.00 0.00 H new ATOM 0 HH22 ARG W 553 4.824 -15.400 -0.325 1.00 0.00 H new ATOM 499 N ARG W 554 8.333 -6.447 -1.419 1.00 0.00 N ATOM 500 CA ARG W 554 8.968 -5.140 -1.543 1.00 0.00 C ATOM 501 C ARG W 554 7.994 -4.024 -1.182 1.00 0.00 C ATOM 502 O ARG W 554 6.858 -4.281 -0.783 1.00 0.00 O ATOM 503 CB ARG W 554 9.489 -4.937 -2.967 1.00 0.00 C ATOM 504 CG ARG W 554 10.675 -5.821 -3.311 1.00 0.00 C ATOM 505 CD ARG W 554 11.286 -5.443 -4.651 1.00 0.00 C ATOM 506 NE ARG W 554 12.644 -4.928 -4.506 1.00 0.00 N ATOM 507 CZ ARG W 554 13.470 -4.731 -5.528 1.00 0.00 C ATOM 508 NH1 ARG W 554 13.080 -5.013 -6.763 1.00 0.00 N ATOM 509 NH2 ARG W 554 14.689 -4.255 -5.316 1.00 0.00 N ATOM 0 H ARG W 554 7.459 -6.542 -1.937 1.00 0.00 H new ATOM 0 HA ARG W 554 9.806 -5.104 -0.847 1.00 0.00 H new ATOM 0 HB2 ARG W 554 8.682 -5.135 -3.672 1.00 0.00 H new ATOM 0 HB3 ARG W 554 9.775 -3.893 -3.095 1.00 0.00 H new ATOM 0 HG2 ARG W 554 11.430 -5.737 -2.530 1.00 0.00 H new ATOM 0 HG3 ARG W 554 10.357 -6.863 -3.337 1.00 0.00 H new ATOM 0 HD2 ARG W 554 11.297 -6.316 -5.304 1.00 0.00 H new ATOM 0 HD3 ARG W 554 10.663 -4.691 -5.135 1.00 0.00 H new ATOM 0 HE ARG W 554 12.978 -4.707 -3.568 1.00 0.00 H new ATOM 0 HH11 ARG W 554 12.144 -5.382 -6.930 1.00 0.00 H new ATOM 0 HH12 ARG W 554 13.716 -4.861 -7.546 1.00 0.00 H new ATOM 0 HH21 ARG W 554 14.994 -4.039 -4.367 1.00 0.00 H new ATOM 0 HH22 ARG W 554 15.322 -4.105 -6.102 1.00 0.00 H new ATOM 523 N THR W 555 8.447 -2.783 -1.325 1.00 0.00 N ATOM 524 CA THR W 555 7.618 -1.627 -1.015 1.00 0.00 C ATOM 525 C THR W 555 7.736 -0.560 -2.099 1.00 0.00 C ATOM 526 O THR W 555 8.584 -0.658 -2.988 1.00 0.00 O ATOM 527 CB THR W 555 8.003 -1.012 0.344 1.00 0.00 C ATOM 528 OG1 THR W 555 9.423 -0.842 0.420 1.00 0.00 O ATOM 529 CG2 THR W 555 7.531 -1.894 1.491 1.00 0.00 C ATOM 0 H THR W 555 9.385 -2.553 -1.654 1.00 0.00 H new ATOM 0 HA THR W 555 6.587 -1.977 -0.967 1.00 0.00 H new ATOM 0 HB THR W 555 7.516 -0.041 0.429 1.00 0.00 H new ATOM 0 HG1 THR W 555 9.794 -0.782 -0.485 1.00 0.00 H new ATOM 0 HG21 THR W 555 7.814 -1.439 2.440 1.00 0.00 H new ATOM 0 HG22 THR W 555 6.447 -1.998 1.448 1.00 0.00 H new ATOM 0 HG23 THR W 555 7.993 -2.878 1.408 1.00 0.00 H new ATOM 537 N THR W 556 6.883 0.457 -2.025 1.00 0.00 N ATOM 538 CA THR W 556 6.894 1.537 -3.004 1.00 0.00 C ATOM 539 C THR W 556 6.077 2.732 -2.519 1.00 0.00 C ATOM 540 O THR W 556 5.207 2.595 -1.661 1.00 0.00 O ATOM 541 CB THR W 556 6.344 1.069 -4.364 1.00 0.00 C ATOM 542 OG1 THR W 556 5.963 2.200 -5.156 1.00 0.00 O ATOM 543 CG2 THR W 556 5.148 0.150 -4.175 1.00 0.00 C ATOM 0 H THR W 556 6.176 0.555 -1.297 1.00 0.00 H new ATOM 0 HA THR W 556 7.934 1.840 -3.127 1.00 0.00 H new ATOM 0 HB THR W 556 7.130 0.516 -4.878 1.00 0.00 H new ATOM 0 HG1 THR W 556 5.616 1.893 -6.020 1.00 0.00 H new ATOM 0 HG21 THR W 556 4.776 -0.168 -5.149 1.00 0.00 H new ATOM 0 HG22 THR W 556 5.449 -0.725 -3.598 1.00 0.00 H new ATOM 0 HG23 THR W 556 4.360 0.683 -3.642 1.00 0.00 H new ATOM 551 N TRP W 557 6.369 3.905 -3.075 1.00 0.00 N ATOM 552 CA TRP W 557 5.670 5.133 -2.699 1.00 0.00 C ATOM 553 C TRP W 557 4.359 5.305 -3.465 1.00 0.00 C ATOM 554 O TRP W 557 3.767 6.384 -3.448 1.00 0.00 O ATOM 555 CB TRP W 557 6.556 6.347 -2.970 1.00 0.00 C ATOM 556 CG TRP W 557 7.782 6.415 -2.112 1.00 0.00 C ATOM 557 CD1 TRP W 557 9.065 6.619 -2.528 1.00 0.00 C ATOM 558 CD2 TRP W 557 7.836 6.292 -0.691 1.00 0.00 C ATOM 559 NE1 TRP W 557 9.915 6.628 -1.449 1.00 0.00 N ATOM 560 CE2 TRP W 557 9.183 6.429 -0.308 1.00 0.00 C ATOM 561 CE3 TRP W 557 6.874 6.078 0.294 1.00 0.00 C ATOM 562 CZ2 TRP W 557 9.589 6.361 1.021 1.00 0.00 C ATOM 563 CZ3 TRP W 557 7.277 6.010 1.615 1.00 0.00 C ATOM 564 CH2 TRP W 557 8.625 6.152 1.968 1.00 0.00 C ATOM 0 H TRP W 557 7.086 4.032 -3.789 1.00 0.00 H new ATOM 0 HA TRP W 557 5.442 5.056 -1.636 1.00 0.00 H new ATOM 0 HB2 TRP W 557 6.859 6.335 -4.017 1.00 0.00 H new ATOM 0 HB3 TRP W 557 5.969 7.253 -2.818 1.00 0.00 H new ATOM 0 HD1 TRP W 557 9.368 6.754 -3.556 1.00 0.00 H new ATOM 0 HE1 TRP W 557 10.925 6.761 -1.490 1.00 0.00 H new ATOM 0 HE3 TRP W 557 5.833 5.967 0.031 1.00 0.00 H new ATOM 0 HZ2 TRP W 557 10.628 6.469 1.295 1.00 0.00 H new ATOM 0 HZ3 TRP W 557 6.540 5.845 2.387 1.00 0.00 H new ATOM 0 HH2 TRP W 557 8.909 6.095 3.009 1.00 0.00 H new ATOM 575 N ILE W 558 3.914 4.260 -4.150 1.00 0.00 N ATOM 576 CA ILE W 558 2.684 4.342 -4.924 1.00 0.00 C ATOM 577 C ILE W 558 1.769 3.154 -4.654 1.00 0.00 C ATOM 578 O ILE W 558 2.222 2.091 -4.231 1.00 0.00 O ATOM 579 CB ILE W 558 2.985 4.419 -6.431 1.00 0.00 C ATOM 580 CG1 ILE W 558 4.127 5.413 -6.686 1.00 0.00 C ATOM 581 CG2 ILE W 558 1.734 4.811 -7.205 1.00 0.00 C ATOM 582 CD1 ILE W 558 3.702 6.866 -6.632 1.00 0.00 C ATOM 0 H ILE W 558 4.381 3.354 -4.185 1.00 0.00 H new ATOM 0 HA ILE W 558 2.174 5.253 -4.611 1.00 0.00 H new ATOM 0 HB ILE W 558 3.300 3.436 -6.782 1.00 0.00 H new ATOM 0 HG12 ILE W 558 4.911 5.247 -5.948 1.00 0.00 H new ATOM 0 HG13 ILE W 558 4.562 5.208 -7.664 1.00 0.00 H new ATOM 0 HG21 ILE W 558 1.965 4.861 -8.269 1.00 0.00 H new ATOM 0 HG22 ILE W 558 0.955 4.068 -7.037 1.00 0.00 H new ATOM 0 HG23 ILE W 558 1.385 5.786 -6.864 1.00 0.00 H new ATOM 0 HD11 ILE W 558 4.565 7.505 -6.822 1.00 0.00 H new ATOM 0 HD12 ILE W 558 2.940 7.051 -7.389 1.00 0.00 H new ATOM 0 HD13 ILE W 558 3.295 7.090 -5.646 1.00 0.00 H new ATOM 594 N ASP W 559 0.477 3.349 -4.896 1.00 0.00 N ATOM 595 CA ASP W 559 -0.508 2.300 -4.673 1.00 0.00 C ATOM 596 C ASP W 559 -1.148 1.854 -5.989 1.00 0.00 C ATOM 597 O ASP W 559 -1.545 2.685 -6.806 1.00 0.00 O ATOM 598 CB ASP W 559 -1.591 2.795 -3.715 1.00 0.00 C ATOM 599 CG ASP W 559 -2.243 4.078 -4.195 1.00 0.00 C ATOM 600 OD1 ASP W 559 -3.109 4.005 -5.092 1.00 0.00 O ATOM 601 OD2 ASP W 559 -1.888 5.156 -3.673 1.00 0.00 O ATOM 0 H ASP W 559 0.089 4.225 -5.247 1.00 0.00 H new ATOM 0 HA ASP W 559 0.004 1.444 -4.234 1.00 0.00 H new ATOM 0 HB2 ASP W 559 -2.353 2.024 -3.602 1.00 0.00 H new ATOM 0 HB3 ASP W 559 -1.154 2.959 -2.730 1.00 0.00 H new ATOM 606 N PRO W 560 -1.266 0.530 -6.210 1.00 0.00 N ATOM 607 CA PRO W 560 -1.872 -0.012 -7.427 1.00 0.00 C ATOM 608 C PRO W 560 -3.390 0.174 -7.464 1.00 0.00 C ATOM 609 O PRO W 560 -4.040 -0.173 -8.451 1.00 0.00 O ATOM 610 CB PRO W 560 -1.517 -1.498 -7.377 1.00 0.00 C ATOM 611 CG PRO W 560 -1.299 -1.803 -5.933 1.00 0.00 C ATOM 612 CD PRO W 560 -0.826 -0.531 -5.286 1.00 0.00 C ATOM 0 HA PRO W 560 -1.505 0.497 -8.318 1.00 0.00 H new ATOM 0 HB2 PRO W 560 -2.320 -2.108 -7.791 1.00 0.00 H new ATOM 0 HB3 PRO W 560 -0.622 -1.708 -7.963 1.00 0.00 H new ATOM 0 HG2 PRO W 560 -2.221 -2.153 -5.469 1.00 0.00 H new ATOM 0 HG3 PRO W 560 -0.560 -2.596 -5.813 1.00 0.00 H new ATOM 0 HD2 PRO W 560 -1.262 -0.402 -4.295 1.00 0.00 H new ATOM 0 HD3 PRO W 560 0.257 -0.526 -5.161 1.00 0.00 H new ATOM 620 N ARG W 561 -3.950 0.728 -6.391 1.00 0.00 N ATOM 621 CA ARG W 561 -5.389 0.962 -6.313 1.00 0.00 C ATOM 622 C ARG W 561 -5.757 2.238 -7.061 1.00 0.00 C ATOM 623 O ARG W 561 -6.821 2.330 -7.673 1.00 0.00 O ATOM 624 CB ARG W 561 -5.855 1.066 -4.852 1.00 0.00 C ATOM 625 CG ARG W 561 -4.914 0.415 -3.846 1.00 0.00 C ATOM 626 CD ARG W 561 -5.533 0.354 -2.459 1.00 0.00 C ATOM 627 NE ARG W 561 -5.827 1.685 -1.935 1.00 0.00 N ATOM 628 CZ ARG W 561 -6.281 1.910 -0.707 1.00 0.00 C ATOM 629 NH1 ARG W 561 -6.497 0.896 0.120 1.00 0.00 N ATOM 630 NH2 ARG W 561 -6.521 3.150 -0.305 1.00 0.00 N ATOM 0 H ARG W 561 -3.430 1.023 -5.565 1.00 0.00 H new ATOM 0 HA ARG W 561 -5.892 0.113 -6.776 1.00 0.00 H new ATOM 0 HB2 ARG W 561 -5.972 2.119 -4.594 1.00 0.00 H new ATOM 0 HB3 ARG W 561 -6.839 0.605 -4.763 1.00 0.00 H new ATOM 0 HG2 ARG W 561 -4.665 -0.593 -4.179 1.00 0.00 H new ATOM 0 HG3 ARG W 561 -3.981 0.976 -3.804 1.00 0.00 H new ATOM 0 HD2 ARG W 561 -6.451 -0.232 -2.497 1.00 0.00 H new ATOM 0 HD3 ARG W 561 -4.853 -0.161 -1.780 1.00 0.00 H new ATOM 0 HE ARG W 561 -5.675 2.487 -2.546 1.00 0.00 H new ATOM 0 HH11 ARG W 561 -6.314 -0.060 -0.186 1.00 0.00 H new ATOM 0 HH12 ARG W 561 -6.846 1.072 1.062 1.00 0.00 H new ATOM 0 HH21 ARG W 561 -6.357 3.932 -0.939 1.00 0.00 H new ATOM 0 HH22 ARG W 561 -6.870 3.322 0.638 1.00 0.00 H new ATOM 644 N ASN W 562 -4.862 3.218 -7.007 1.00 0.00 N ATOM 645 CA ASN W 562 -5.077 4.494 -7.678 1.00 0.00 C ATOM 646 C ASN W 562 -3.870 4.858 -8.537 1.00 0.00 C ATOM 647 O ASN W 562 -4.016 5.312 -9.671 1.00 0.00 O ATOM 648 CB ASN W 562 -5.335 5.604 -6.654 1.00 0.00 C ATOM 649 CG ASN W 562 -6.137 5.124 -5.460 1.00 0.00 C ATOM 650 OD1 ASN W 562 -7.355 4.962 -5.539 1.00 0.00 O ATOM 651 ND2 ASN W 562 -5.454 4.894 -4.344 1.00 0.00 N ATOM 0 H ASN W 562 -3.977 3.152 -6.503 1.00 0.00 H new ATOM 0 HA ASN W 562 -5.952 4.394 -8.320 1.00 0.00 H new ATOM 0 HB2 ASN W 562 -4.381 6.003 -6.309 1.00 0.00 H new ATOM 0 HB3 ASN W 562 -5.867 6.423 -7.138 1.00 0.00 H new ATOM 0 HD21 ASN W 562 -5.939 4.570 -3.507 1.00 0.00 H new ATOM 0 HD22 ASN W 562 -4.445 5.042 -4.324 1.00 0.00 H new ATOM 658 N GLY W 563 -2.678 4.656 -7.984 1.00 0.00 N ATOM 659 CA GLY W 563 -1.460 4.968 -8.705 1.00 0.00 C ATOM 660 C GLY W 563 -0.850 6.283 -8.262 1.00 0.00 C ATOM 661 O GLY W 563 -0.095 6.909 -9.006 1.00 0.00 O ATOM 0 H GLY W 563 -2.535 4.281 -7.046 1.00 0.00 H new ATOM 0 HA2 GLY W 563 -0.737 4.166 -8.556 1.00 0.00 H new ATOM 0 HA3 GLY W 563 -1.673 5.011 -9.773 1.00 0.00 H new ATOM 727 N GLY P 228 14.212 6.762 1.206 1.00 0.00 N ATOM 728 CA GLY P 228 13.629 6.395 2.484 1.00 0.00 C ATOM 729 C GLY P 228 12.524 5.368 2.344 1.00 0.00 C ATOM 730 O GLY P 228 11.656 5.256 3.211 1.00 0.00 O ATOM 0 HA2 GLY P 228 14.408 5.999 3.135 1.00 0.00 H new ATOM 0 HA3 GLY P 228 13.232 7.287 2.968 1.00 0.00 H new ATOM 734 N LEU P 229 12.555 4.615 1.250 1.00 0.00 N ATOM 735 CA LEU P 229 11.547 3.593 0.999 1.00 0.00 C ATOM 736 C LEU P 229 12.037 2.219 1.454 1.00 0.00 C ATOM 737 O LEU P 229 12.941 1.646 0.846 1.00 0.00 O ATOM 738 CB LEU P 229 11.198 3.548 -0.492 1.00 0.00 C ATOM 739 CG LEU P 229 10.296 2.387 -0.916 1.00 0.00 C ATOM 740 CD1 LEU P 229 8.831 2.765 -0.765 1.00 0.00 C ATOM 741 CD2 LEU P 229 10.596 1.976 -2.349 1.00 0.00 C ATOM 0 H LEU P 229 13.267 4.693 0.524 1.00 0.00 H new ATOM 0 HA LEU P 229 10.656 3.851 1.571 1.00 0.00 H new ATOM 0 HB2 LEU P 229 10.709 4.484 -0.763 1.00 0.00 H new ATOM 0 HB3 LEU P 229 12.124 3.495 -1.064 1.00 0.00 H new ATOM 0 HG LEU P 229 10.500 1.538 -0.264 1.00 0.00 H new ATOM 0 HD11 LEU P 229 8.205 1.927 -1.071 1.00 0.00 H new ATOM 0 HD12 LEU P 229 8.624 3.010 0.277 1.00 0.00 H new ATOM 0 HD13 LEU P 229 8.612 3.629 -1.392 1.00 0.00 H new ATOM 0 HD21 LEU P 229 9.946 1.149 -2.634 1.00 0.00 H new ATOM 0 HD22 LEU P 229 10.421 2.822 -3.014 1.00 0.00 H new ATOM 0 HD23 LEU P 229 11.637 1.662 -2.427 1.00 0.00 H new ATOM 753 N PRO P 230 11.445 1.665 2.529 1.00 0.00 N ATOM 754 CA PRO P 230 11.830 0.348 3.048 1.00 0.00 C ATOM 755 C PRO P 230 11.664 -0.742 1.992 1.00 0.00 C ATOM 756 O PRO P 230 11.792 -0.480 0.795 1.00 0.00 O ATOM 757 CB PRO P 230 10.864 0.122 4.216 1.00 0.00 C ATOM 758 CG PRO P 230 10.392 1.483 4.594 1.00 0.00 C ATOM 759 CD PRO P 230 10.357 2.269 3.316 1.00 0.00 C ATOM 0 HA PRO P 230 12.878 0.310 3.345 1.00 0.00 H new ATOM 0 HB2 PRO P 230 10.031 -0.517 3.922 1.00 0.00 H new ATOM 0 HB3 PRO P 230 11.363 -0.369 5.052 1.00 0.00 H new ATOM 0 HG2 PRO P 230 9.405 1.441 5.055 1.00 0.00 H new ATOM 0 HG3 PRO P 230 11.064 1.943 5.319 1.00 0.00 H new ATOM 0 HD2 PRO P 230 9.395 2.178 2.812 1.00 0.00 H new ATOM 0 HD3 PRO P 230 10.526 3.332 3.490 1.00 0.00 H new ATOM 767 N SER P 231 11.376 -1.962 2.430 1.00 0.00 N ATOM 768 CA SER P 231 11.195 -3.070 1.500 1.00 0.00 C ATOM 769 C SER P 231 10.606 -4.291 2.197 1.00 0.00 C ATOM 770 O SER P 231 11.140 -5.395 2.087 1.00 0.00 O ATOM 771 CB SER P 231 12.527 -3.436 0.845 1.00 0.00 C ATOM 772 OG SER P 231 12.324 -4.184 -0.342 1.00 0.00 O ATOM 0 H SER P 231 11.264 -2.208 3.414 1.00 0.00 H new ATOM 0 HA SER P 231 10.493 -2.747 0.731 1.00 0.00 H new ATOM 0 HB2 SER P 231 13.084 -2.528 0.615 1.00 0.00 H new ATOM 0 HB3 SER P 231 13.133 -4.014 1.543 1.00 0.00 H new ATOM 0 HG SER P 231 13.191 -4.404 -0.742 1.00 0.00 H new