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 109:sc= 0.916 USER MOD Set 1.2: W 550 HIS : no HE2:sc= -0.143 K(o=0.77,f=-2.7) USER MOD Single : P 231 SER OG : rot 180:sc= -0.021 USER MOD Single : W 537 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : W 538 GLN : amide:sc= 0 X(o=0,f=0.3) USER MOD Single : W 542 ASN : amide:sc= -0.281 X(o=-0.28,f=-0.058) USER MOD Single : W 545 THR OG1 : rot 180:sc= 0.0712 USER MOD Single : W 552 SER OG : rot 180:sc= 0 USER MOD Single : W 555 THR OG1 : rot -144:sc= 0.036 USER MOD Single : W 556 THR OG1 : rot 180:sc= -0.0288 USER MOD Single : W 562 ASN : amide:sc= -1.98 K(o=-2,f=-3.2!) USER MOD ----------------------------------------------------------------- ATOM 127 N LEU W 531 -6.192 -2.983 -0.370 1.00 0.00 N ATOM 128 CA LEU W 531 -5.000 -3.206 -1.182 1.00 0.00 C ATOM 129 C LEU W 531 -5.199 -4.414 -2.089 1.00 0.00 C ATOM 130 O LEU W 531 -5.881 -5.370 -1.719 1.00 0.00 O ATOM 131 CB LEU W 531 -3.777 -3.416 -0.286 1.00 0.00 C ATOM 132 CG LEU W 531 -3.792 -2.629 1.026 1.00 0.00 C ATOM 133 CD1 LEU W 531 -3.803 -3.577 2.216 1.00 0.00 C ATOM 134 CD2 LEU W 531 -2.598 -1.691 1.101 1.00 0.00 C ATOM 0 HA LEU W 531 -4.832 -2.325 -1.801 1.00 0.00 H new ATOM 0 HB2 LEU W 531 -3.694 -4.478 -0.054 1.00 0.00 H new ATOM 0 HB3 LEU W 531 -2.884 -3.141 -0.847 1.00 0.00 H new ATOM 0 HG LEU W 531 -4.701 -2.029 1.056 1.00 0.00 H new ATOM 0 HD11 LEU W 531 -3.814 -3.000 3.141 1.00 0.00 H new ATOM 0 HD12 LEU W 531 -4.691 -4.207 2.171 1.00 0.00 H new ATOM 0 HD13 LEU W 531 -2.912 -4.204 2.190 1.00 0.00 H new ATOM 0 HD21 LEU W 531 -2.626 -1.140 2.041 1.00 0.00 H new ATOM 0 HD22 LEU W 531 -1.676 -2.270 1.048 1.00 0.00 H new ATOM 0 HD23 LEU W 531 -2.634 -0.989 0.268 1.00 0.00 H new ATOM 146 N PRO W 532 -4.613 -4.386 -3.295 1.00 0.00 N ATOM 147 CA PRO W 532 -4.742 -5.484 -4.254 1.00 0.00 C ATOM 148 C PRO W 532 -4.453 -6.849 -3.626 1.00 0.00 C ATOM 149 O PRO W 532 -4.187 -6.952 -2.429 1.00 0.00 O ATOM 150 CB PRO W 532 -3.716 -5.135 -5.330 1.00 0.00 C ATOM 151 CG PRO W 532 -3.617 -3.651 -5.276 1.00 0.00 C ATOM 152 CD PRO W 532 -3.790 -3.283 -3.828 1.00 0.00 C ATOM 0 HA PRO W 532 -5.757 -5.577 -4.640 1.00 0.00 H new ATOM 0 HB2 PRO W 532 -2.753 -5.605 -5.129 1.00 0.00 H new ATOM 0 HB3 PRO W 532 -4.039 -5.477 -6.313 1.00 0.00 H new ATOM 0 HG2 PRO W 532 -2.654 -3.309 -5.654 1.00 0.00 H new ATOM 0 HG3 PRO W 532 -4.385 -3.185 -5.893 1.00 0.00 H new ATOM 0 HD2 PRO W 532 -2.832 -3.211 -3.314 1.00 0.00 H new ATOM 0 HD3 PRO W 532 -4.286 -2.319 -3.714 1.00 0.00 H new ATOM 160 N PRO W 533 -4.538 -7.919 -4.431 1.00 0.00 N ATOM 161 CA PRO W 533 -4.324 -9.296 -3.968 1.00 0.00 C ATOM 162 C PRO W 533 -3.086 -9.508 -3.118 1.00 0.00 C ATOM 163 O PRO W 533 -3.108 -10.273 -2.154 1.00 0.00 O ATOM 164 CB PRO W 533 -4.186 -10.079 -5.265 1.00 0.00 C ATOM 165 CG PRO W 533 -4.997 -9.323 -6.256 1.00 0.00 C ATOM 166 CD PRO W 533 -4.887 -7.874 -5.866 1.00 0.00 C ATOM 0 HA PRO W 533 -5.142 -9.600 -3.315 1.00 0.00 H new ATOM 0 HB2 PRO W 533 -3.144 -10.147 -5.577 1.00 0.00 H new ATOM 0 HB3 PRO W 533 -4.552 -11.100 -5.151 1.00 0.00 H new ATOM 0 HG2 PRO W 533 -4.625 -9.484 -7.268 1.00 0.00 H new ATOM 0 HG3 PRO W 533 -6.036 -9.653 -6.242 1.00 0.00 H new ATOM 0 HD2 PRO W 533 -4.121 -7.361 -6.448 1.00 0.00 H new ATOM 0 HD3 PRO W 533 -5.824 -7.343 -6.033 1.00 0.00 H new ATOM 174 N ARG W 534 -2.006 -8.867 -3.495 1.00 0.00 N ATOM 175 CA ARG W 534 -0.748 -9.029 -2.776 1.00 0.00 C ATOM 176 C ARG W 534 -0.121 -7.690 -2.432 1.00 0.00 C ATOM 177 O ARG W 534 0.983 -7.380 -2.880 1.00 0.00 O ATOM 178 CB ARG W 534 0.229 -9.860 -3.611 1.00 0.00 C ATOM 179 CG ARG W 534 -0.147 -11.331 -3.705 1.00 0.00 C ATOM 180 CD ARG W 534 0.312 -12.105 -2.479 1.00 0.00 C ATOM 181 NE ARG W 534 1.693 -12.567 -2.609 1.00 0.00 N ATOM 182 CZ ARG W 534 2.200 -13.587 -1.924 1.00 0.00 C ATOM 183 NH1 ARG W 534 1.447 -14.253 -1.059 1.00 0.00 N ATOM 184 NH2 ARG W 534 3.466 -13.942 -2.102 1.00 0.00 N ATOM 0 H ARG W 534 -1.964 -8.230 -4.290 1.00 0.00 H new ATOM 0 HA ARG W 534 -0.965 -9.547 -1.842 1.00 0.00 H new ATOM 0 HB2 ARG W 534 0.281 -9.442 -4.616 1.00 0.00 H new ATOM 0 HB3 ARG W 534 1.226 -9.776 -3.179 1.00 0.00 H new ATOM 0 HG2 ARG W 534 -1.228 -11.425 -3.812 1.00 0.00 H new ATOM 0 HG3 ARG W 534 0.301 -11.765 -4.599 1.00 0.00 H new ATOM 0 HD2 ARG W 534 0.223 -11.472 -1.596 1.00 0.00 H new ATOM 0 HD3 ARG W 534 -0.344 -12.962 -2.324 1.00 0.00 H new ATOM 0 HE ARG W 534 2.303 -12.078 -3.264 1.00 0.00 H new ATOM 0 HH11 ARG W 534 0.474 -13.983 -0.917 1.00 0.00 H new ATOM 0 HH12 ARG W 534 1.841 -15.035 -0.536 1.00 0.00 H new ATOM 0 HH21 ARG W 534 4.050 -13.432 -2.765 1.00 0.00 H new ATOM 0 HH22 ARG W 534 3.855 -14.725 -1.576 1.00 0.00 H new ATOM 198 N TRP W 535 -0.823 -6.896 -1.635 1.00 0.00 N ATOM 199 CA TRP W 535 -0.299 -5.595 -1.246 1.00 0.00 C ATOM 200 C TRP W 535 -0.720 -5.191 0.161 1.00 0.00 C ATOM 201 O TRP W 535 -1.630 -5.774 0.750 1.00 0.00 O ATOM 202 CB TRP W 535 -0.733 -4.528 -2.245 1.00 0.00 C ATOM 203 CG TRP W 535 -0.029 -4.644 -3.556 1.00 0.00 C ATOM 204 CD1 TRP W 535 -0.311 -5.526 -4.555 1.00 0.00 C ATOM 205 CD2 TRP W 535 1.083 -3.864 -4.006 1.00 0.00 C ATOM 206 NE1 TRP W 535 0.548 -5.336 -5.609 1.00 0.00 N ATOM 207 CE2 TRP W 535 1.416 -4.320 -5.295 1.00 0.00 C ATOM 208 CE3 TRP W 535 1.826 -2.818 -3.448 1.00 0.00 C ATOM 209 CZ2 TRP W 535 2.459 -3.768 -6.033 1.00 0.00 C ATOM 210 CZ3 TRP W 535 2.861 -2.272 -4.181 1.00 0.00 C ATOM 211 CH2 TRP W 535 3.170 -2.747 -5.462 1.00 0.00 C ATOM 0 H TRP W 535 -1.740 -7.124 -1.251 1.00 0.00 H new ATOM 0 HA TRP W 535 0.788 -5.679 -1.247 1.00 0.00 H new ATOM 0 HB2 TRP W 535 -1.808 -4.604 -2.407 1.00 0.00 H new ATOM 0 HB3 TRP W 535 -0.543 -3.542 -1.822 1.00 0.00 H new ATOM 0 HD1 TRP W 535 -1.096 -6.267 -4.523 1.00 0.00 H new ATOM 0 HE1 TRP W 535 0.542 -5.863 -6.482 1.00 0.00 H new ATOM 0 HE3 TRP W 535 1.594 -2.444 -2.462 1.00 0.00 H new ATOM 0 HZ2 TRP W 535 2.699 -4.132 -7.021 1.00 0.00 H new ATOM 0 HZ3 TRP W 535 3.442 -1.465 -3.760 1.00 0.00 H new ATOM 0 HH2 TRP W 535 3.985 -2.299 -6.010 1.00 0.00 H new ATOM 222 N SER W 536 -0.039 -4.176 0.685 1.00 0.00 N ATOM 223 CA SER W 536 -0.311 -3.657 2.017 1.00 0.00 C ATOM 224 C SER W 536 0.099 -2.189 2.104 1.00 0.00 C ATOM 225 O SER W 536 0.481 -1.585 1.103 1.00 0.00 O ATOM 226 CB SER W 536 0.443 -4.473 3.069 1.00 0.00 C ATOM 227 OG SER W 536 -0.287 -5.631 3.436 1.00 0.00 O ATOM 0 H SER W 536 0.715 -3.692 0.197 1.00 0.00 H new ATOM 0 HA SER W 536 -1.381 -3.738 2.210 1.00 0.00 H new ATOM 0 HB2 SER W 536 1.418 -4.763 2.678 1.00 0.00 H new ATOM 0 HB3 SER W 536 0.623 -3.858 3.951 1.00 0.00 H new ATOM 0 HG SER W 536 0.155 -6.426 3.071 1.00 0.00 H new ATOM 233 N MET W 537 0.019 -1.621 3.300 1.00 0.00 N ATOM 234 CA MET W 537 0.387 -0.224 3.502 1.00 0.00 C ATOM 235 C MET W 537 1.097 -0.032 4.837 1.00 0.00 C ATOM 236 O MET W 537 0.770 -0.687 5.826 1.00 0.00 O ATOM 237 CB MET W 537 -0.853 0.669 3.437 1.00 0.00 C ATOM 238 CG MET W 537 -1.148 1.199 2.044 1.00 0.00 C ATOM 239 SD MET W 537 -0.930 2.985 1.922 1.00 0.00 S ATOM 240 CE MET W 537 -2.515 3.564 2.523 1.00 0.00 C ATOM 0 H MET W 537 -0.296 -2.103 4.142 1.00 0.00 H new ATOM 0 HA MET W 537 1.073 0.061 2.704 1.00 0.00 H new ATOM 0 HB2 MET W 537 -1.716 0.105 3.792 1.00 0.00 H new ATOM 0 HB3 MET W 537 -0.720 1.511 4.117 1.00 0.00 H new ATOM 0 HG2 MET W 537 -0.493 0.707 1.325 1.00 0.00 H new ATOM 0 HG3 MET W 537 -2.171 0.942 1.770 1.00 0.00 H new ATOM 0 HE1 MET W 537 -2.534 4.654 2.507 1.00 0.00 H new ATOM 0 HE2 MET W 537 -3.309 3.178 1.884 1.00 0.00 H new ATOM 0 HE3 MET W 537 -2.667 3.213 3.544 1.00 0.00 H new ATOM 250 N GLN W 538 2.071 0.871 4.854 1.00 0.00 N ATOM 251 CA GLN W 538 2.830 1.152 6.065 1.00 0.00 C ATOM 252 C GLN W 538 3.490 2.524 5.987 1.00 0.00 C ATOM 253 O GLN W 538 3.988 2.925 4.935 1.00 0.00 O ATOM 254 CB GLN W 538 3.893 0.075 6.287 1.00 0.00 C ATOM 255 CG GLN W 538 4.252 -0.134 7.749 1.00 0.00 C ATOM 256 CD GLN W 538 3.496 -1.288 8.376 1.00 0.00 C ATOM 257 OE1 GLN W 538 2.286 -1.428 8.192 1.00 0.00 O ATOM 258 NE2 GLN W 538 4.207 -2.125 9.123 1.00 0.00 N ATOM 0 H GLN W 538 2.353 1.421 4.042 1.00 0.00 H new ATOM 0 HA GLN W 538 2.137 1.149 6.907 1.00 0.00 H new ATOM 0 HB2 GLN W 538 3.536 -0.867 5.871 1.00 0.00 H new ATOM 0 HB3 GLN W 538 4.793 0.346 5.736 1.00 0.00 H new ATOM 0 HG2 GLN W 538 5.323 -0.318 7.834 1.00 0.00 H new ATOM 0 HG3 GLN W 538 4.040 0.779 8.305 1.00 0.00 H new ATOM 0 HE21 GLN W 538 5.208 -1.972 9.249 1.00 0.00 H new ATOM 0 HE22 GLN W 538 3.753 -2.921 9.571 1.00 0.00 H new ATOM 267 N VAL W 539 3.488 3.239 7.106 1.00 0.00 N ATOM 268 CA VAL W 539 4.088 4.566 7.162 1.00 0.00 C ATOM 269 C VAL W 539 5.572 4.481 7.506 1.00 0.00 C ATOM 270 O VAL W 539 5.954 3.858 8.497 1.00 0.00 O ATOM 271 CB VAL W 539 3.379 5.462 8.196 1.00 0.00 C ATOM 272 CG1 VAL W 539 3.599 4.937 9.607 1.00 0.00 C ATOM 273 CG2 VAL W 539 3.859 6.901 8.075 1.00 0.00 C ATOM 0 H VAL W 539 3.078 2.923 7.985 1.00 0.00 H new ATOM 0 HA VAL W 539 3.972 5.009 6.173 1.00 0.00 H new ATOM 0 HB VAL W 539 2.309 5.440 7.990 1.00 0.00 H new ATOM 0 HG11 VAL W 539 3.089 5.585 10.320 1.00 0.00 H new ATOM 0 HG12 VAL W 539 3.199 3.926 9.686 1.00 0.00 H new ATOM 0 HG13 VAL W 539 4.666 4.923 9.828 1.00 0.00 H new ATOM 0 HG21 VAL W 539 3.347 7.519 8.813 1.00 0.00 H new ATOM 0 HG22 VAL W 539 4.934 6.942 8.250 1.00 0.00 H new ATOM 0 HG23 VAL W 539 3.640 7.275 7.075 1.00 0.00 H new ATOM 283 N ALA W 540 6.402 5.108 6.680 1.00 0.00 N ATOM 284 CA ALA W 540 7.843 5.097 6.897 1.00 0.00 C ATOM 285 C ALA W 540 8.299 6.353 7.637 1.00 0.00 C ATOM 286 O ALA W 540 7.534 7.306 7.791 1.00 0.00 O ATOM 287 CB ALA W 540 8.575 4.969 5.568 1.00 0.00 C ATOM 0 H ALA W 540 6.102 5.629 5.856 1.00 0.00 H new ATOM 0 HA ALA W 540 8.085 4.235 7.518 1.00 0.00 H new ATOM 0 HB1 ALA W 540 9.651 4.962 5.744 1.00 0.00 H new ATOM 0 HB2 ALA W 540 8.281 4.040 5.079 1.00 0.00 H new ATOM 0 HB3 ALA W 540 8.318 5.813 4.928 1.00 0.00 H new ATOM 293 N PRO W 541 9.559 6.371 8.104 1.00 0.00 N ATOM 294 CA PRO W 541 10.117 7.517 8.828 1.00 0.00 C ATOM 295 C PRO W 541 10.393 8.696 7.902 1.00 0.00 C ATOM 296 O PRO W 541 10.449 9.845 8.340 1.00 0.00 O ATOM 297 CB PRO W 541 11.424 6.969 9.401 1.00 0.00 C ATOM 298 CG PRO W 541 11.822 5.883 8.462 1.00 0.00 C ATOM 299 CD PRO W 541 10.540 5.278 7.958 1.00 0.00 C ATOM 0 HA PRO W 541 9.433 7.900 9.586 1.00 0.00 H new ATOM 0 HB2 PRO W 541 12.188 7.744 9.456 1.00 0.00 H new ATOM 0 HB3 PRO W 541 11.284 6.587 10.412 1.00 0.00 H new ATOM 0 HG2 PRO W 541 12.417 6.278 7.639 1.00 0.00 H new ATOM 0 HG3 PRO W 541 12.434 5.136 8.967 1.00 0.00 H new ATOM 0 HD2 PRO W 541 10.630 4.956 6.921 1.00 0.00 H new ATOM 0 HD3 PRO W 541 10.254 4.402 8.540 1.00 0.00 H new ATOM 307 N ASN W 542 10.561 8.400 6.617 1.00 0.00 N ATOM 308 CA ASN W 542 10.827 9.428 5.619 1.00 0.00 C ATOM 309 C ASN W 542 9.816 10.566 5.732 1.00 0.00 C ATOM 310 O ASN W 542 10.171 11.740 5.623 1.00 0.00 O ATOM 311 CB ASN W 542 10.786 8.817 4.214 1.00 0.00 C ATOM 312 CG ASN W 542 10.860 9.860 3.115 1.00 0.00 C ATOM 313 OD1 ASN W 542 11.633 10.815 3.198 1.00 0.00 O ATOM 314 ND2 ASN W 542 10.053 9.679 2.076 1.00 0.00 N ATOM 0 H ASN W 542 10.517 7.452 6.242 1.00 0.00 H new ATOM 0 HA ASN W 542 11.821 9.837 5.799 1.00 0.00 H new ATOM 0 HB2 ASN W 542 11.616 8.119 4.102 1.00 0.00 H new ATOM 0 HB3 ASN W 542 9.868 8.241 4.100 1.00 0.00 H new ATOM 0 HD21 ASN W 542 10.058 10.346 1.304 1.00 0.00 H new ATOM 0 HD22 ASN W 542 9.429 8.873 2.050 1.00 0.00 H new ATOM 321 N GLY W 543 8.555 10.210 5.952 1.00 0.00 N ATOM 322 CA GLY W 543 7.513 11.212 6.075 1.00 0.00 C ATOM 323 C GLY W 543 6.259 10.861 5.294 1.00 0.00 C ATOM 324 O GLY W 543 5.225 11.510 5.454 1.00 0.00 O ATOM 0 H GLY W 543 8.236 9.246 6.047 1.00 0.00 H new ATOM 0 HA2 GLY W 543 7.257 11.335 7.127 1.00 0.00 H new ATOM 0 HA3 GLY W 543 7.896 12.171 5.726 1.00 0.00 H new ATOM 328 N ARG W 544 6.345 9.838 4.447 1.00 0.00 N ATOM 329 CA ARG W 544 5.200 9.419 3.646 1.00 0.00 C ATOM 330 C ARG W 544 4.957 7.921 3.773 1.00 0.00 C ATOM 331 O ARG W 544 5.859 7.161 4.125 1.00 0.00 O ATOM 332 CB ARG W 544 5.408 9.794 2.176 1.00 0.00 C ATOM 333 CG ARG W 544 6.793 9.465 1.645 1.00 0.00 C ATOM 334 CD ARG W 544 6.914 9.788 0.164 1.00 0.00 C ATOM 335 NE ARG W 544 7.118 11.217 -0.072 1.00 0.00 N ATOM 336 CZ ARG W 544 6.129 12.103 -0.181 1.00 0.00 C ATOM 337 NH1 ARG W 544 4.864 11.716 -0.079 1.00 0.00 N ATOM 338 NH2 ARG W 544 6.407 13.382 -0.394 1.00 0.00 N ATOM 0 H ARG W 544 7.191 9.287 4.299 1.00 0.00 H new ATOM 0 HA ARG W 544 4.321 9.941 4.024 1.00 0.00 H new ATOM 0 HB2 ARG W 544 4.665 9.275 1.571 1.00 0.00 H new ATOM 0 HB3 ARG W 544 5.228 10.862 2.055 1.00 0.00 H new ATOM 0 HG2 ARG W 544 7.541 10.028 2.203 1.00 0.00 H new ATOM 0 HG3 ARG W 544 7.004 8.408 1.806 1.00 0.00 H new ATOM 0 HD2 ARG W 544 7.747 9.228 -0.262 1.00 0.00 H new ATOM 0 HD3 ARG W 544 6.012 9.461 -0.353 1.00 0.00 H new ATOM 0 HE ARG W 544 8.076 11.556 -0.158 1.00 0.00 H new ATOM 0 HH11 ARG W 544 4.643 10.734 0.084 1.00 0.00 H new ATOM 0 HH12 ARG W 544 4.113 12.401 -0.164 1.00 0.00 H new ATOM 0 HH21 ARG W 544 7.377 13.687 -0.474 1.00 0.00 H new ATOM 0 HH22 ARG W 544 5.651 14.061 -0.478 1.00 0.00 H new ATOM 352 N THR W 545 3.729 7.505 3.479 1.00 0.00 N ATOM 353 CA THR W 545 3.356 6.099 3.549 1.00 0.00 C ATOM 354 C THR W 545 3.630 5.405 2.224 1.00 0.00 C ATOM 355 O THR W 545 3.524 6.014 1.160 1.00 0.00 O ATOM 356 CB THR W 545 1.872 5.915 3.905 1.00 0.00 C ATOM 357 OG1 THR W 545 1.115 7.046 3.459 1.00 0.00 O ATOM 358 CG2 THR W 545 1.695 5.738 5.407 1.00 0.00 C ATOM 0 H THR W 545 2.973 8.126 3.189 1.00 0.00 H new ATOM 0 HA THR W 545 3.962 5.653 4.337 1.00 0.00 H new ATOM 0 HB THR W 545 1.509 5.018 3.403 1.00 0.00 H new ATOM 0 HG1 THR W 545 0.171 6.919 3.689 1.00 0.00 H new ATOM 0 HG21 THR W 545 0.637 5.609 5.636 1.00 0.00 H new ATOM 0 HG22 THR W 545 2.247 4.858 5.737 1.00 0.00 H new ATOM 0 HG23 THR W 545 2.074 6.619 5.924 1.00 0.00 H new ATOM 366 N PHE W 546 3.990 4.131 2.292 1.00 0.00 N ATOM 367 CA PHE W 546 4.284 3.368 1.091 1.00 0.00 C ATOM 368 C PHE W 546 3.349 2.174 0.946 1.00 0.00 C ATOM 369 O PHE W 546 2.507 1.917 1.808 1.00 0.00 O ATOM 370 CB PHE W 546 5.737 2.894 1.109 1.00 0.00 C ATOM 371 CG PHE W 546 6.162 2.293 2.419 1.00 0.00 C ATOM 372 CD1 PHE W 546 6.379 3.094 3.530 1.00 0.00 C ATOM 373 CD2 PHE W 546 6.347 0.926 2.536 1.00 0.00 C ATOM 374 CE1 PHE W 546 6.771 2.539 4.734 1.00 0.00 C ATOM 375 CE2 PHE W 546 6.740 0.366 3.737 1.00 0.00 C ATOM 376 CZ PHE W 546 6.952 1.173 4.837 1.00 0.00 C ATOM 0 H PHE W 546 4.085 3.608 3.162 1.00 0.00 H new ATOM 0 HA PHE W 546 4.129 4.024 0.234 1.00 0.00 H new ATOM 0 HB2 PHE W 546 5.879 2.157 0.319 1.00 0.00 H new ATOM 0 HB3 PHE W 546 6.388 3.738 0.879 1.00 0.00 H new ATOM 0 HD1 PHE W 546 6.240 4.162 3.454 1.00 0.00 H new ATOM 0 HD2 PHE W 546 6.182 0.290 1.679 1.00 0.00 H new ATOM 0 HE1 PHE W 546 6.936 3.172 5.593 1.00 0.00 H new ATOM 0 HE2 PHE W 546 6.881 -0.702 3.815 1.00 0.00 H new ATOM 0 HZ PHE W 546 7.259 0.737 5.776 1.00 0.00 H new ATOM 386 N PHE W 547 3.510 1.444 -0.151 1.00 0.00 N ATOM 387 CA PHE W 547 2.696 0.268 -0.424 1.00 0.00 C ATOM 388 C PHE W 547 3.572 -0.966 -0.541 1.00 0.00 C ATOM 389 O PHE W 547 4.425 -1.056 -1.423 1.00 0.00 O ATOM 390 CB PHE W 547 1.891 0.453 -1.712 1.00 0.00 C ATOM 391 CG PHE W 547 0.412 0.578 -1.485 1.00 0.00 C ATOM 392 CD1 PHE W 547 -0.149 1.796 -1.137 1.00 0.00 C ATOM 393 CD2 PHE W 547 -0.418 -0.524 -1.622 1.00 0.00 C ATOM 394 CE1 PHE W 547 -1.511 1.912 -0.928 1.00 0.00 C ATOM 395 CE2 PHE W 547 -1.779 -0.414 -1.414 1.00 0.00 C ATOM 396 CZ PHE W 547 -2.326 0.806 -1.067 1.00 0.00 C ATOM 0 H PHE W 547 4.203 1.649 -0.871 1.00 0.00 H new ATOM 0 HA PHE W 547 2.003 0.137 0.407 1.00 0.00 H new ATOM 0 HB2 PHE W 547 2.247 1.344 -2.228 1.00 0.00 H new ATOM 0 HB3 PHE W 547 2.078 -0.394 -2.372 1.00 0.00 H new ATOM 0 HD1 PHE W 547 0.484 2.664 -1.028 1.00 0.00 H new ATOM 0 HD2 PHE W 547 0.005 -1.480 -1.895 1.00 0.00 H new ATOM 0 HE1 PHE W 547 -1.937 2.867 -0.656 1.00 0.00 H new ATOM 0 HE2 PHE W 547 -2.415 -1.280 -1.522 1.00 0.00 H new ATOM 0 HZ PHE W 547 -3.390 0.895 -0.905 1.00 0.00 H new ATOM 406 N ILE W 548 3.352 -1.915 0.353 1.00 0.00 N ATOM 407 CA ILE W 548 4.118 -3.147 0.355 1.00 0.00 C ATOM 408 C ILE W 548 3.560 -4.126 -0.672 1.00 0.00 C ATOM 409 O ILE W 548 2.348 -4.298 -0.779 1.00 0.00 O ATOM 410 CB ILE W 548 4.116 -3.792 1.757 1.00 0.00 C ATOM 411 CG1 ILE W 548 4.859 -2.893 2.742 1.00 0.00 C ATOM 412 CG2 ILE W 548 4.745 -5.180 1.725 1.00 0.00 C ATOM 413 CD1 ILE W 548 3.984 -2.360 3.855 1.00 0.00 C ATOM 0 H ILE W 548 2.647 -1.854 1.088 1.00 0.00 H new ATOM 0 HA ILE W 548 5.146 -2.905 0.087 1.00 0.00 H new ATOM 0 HB ILE W 548 3.082 -3.902 2.083 1.00 0.00 H new ATOM 0 HG12 ILE W 548 5.687 -3.452 3.178 1.00 0.00 H new ATOM 0 HG13 ILE W 548 5.293 -2.054 2.199 1.00 0.00 H new ATOM 0 HG21 ILE W 548 4.730 -5.610 2.727 1.00 0.00 H new ATOM 0 HG22 ILE W 548 4.180 -5.820 1.047 1.00 0.00 H new ATOM 0 HG23 ILE W 548 5.776 -5.104 1.378 1.00 0.00 H new ATOM 0 HD11 ILE W 548 4.579 -1.730 4.516 1.00 0.00 H new ATOM 0 HD12 ILE W 548 3.171 -1.773 3.429 1.00 0.00 H new ATOM 0 HD13 ILE W 548 3.571 -3.193 4.424 1.00 0.00 H new ATOM 425 N ASP W 549 4.452 -4.761 -1.423 1.00 0.00 N ATOM 426 CA ASP W 549 4.048 -5.725 -2.441 1.00 0.00 C ATOM 427 C ASP W 549 4.435 -7.141 -2.026 1.00 0.00 C ATOM 428 O ASP W 549 5.617 -7.482 -1.977 1.00 0.00 O ATOM 429 CB ASP W 549 4.690 -5.379 -3.786 1.00 0.00 C ATOM 430 CG ASP W 549 4.380 -6.407 -4.856 1.00 0.00 C ATOM 431 OD1 ASP W 549 3.253 -6.385 -5.394 1.00 0.00 O ATOM 432 OD2 ASP W 549 5.264 -7.237 -5.157 1.00 0.00 O ATOM 0 H ASP W 549 5.460 -4.626 -1.347 1.00 0.00 H new ATOM 0 HA ASP W 549 2.964 -5.678 -2.544 1.00 0.00 H new ATOM 0 HB2 ASP W 549 4.337 -4.401 -4.113 1.00 0.00 H new ATOM 0 HB3 ASP W 549 5.770 -5.303 -3.661 1.00 0.00 H new ATOM 437 N HIS W 550 3.432 -7.961 -1.727 1.00 0.00 N ATOM 438 CA HIS W 550 3.668 -9.339 -1.312 1.00 0.00 C ATOM 439 C HIS W 550 4.020 -10.221 -2.508 1.00 0.00 C ATOM 440 O HIS W 550 4.737 -11.212 -2.369 1.00 0.00 O ATOM 441 CB HIS W 550 2.435 -9.897 -0.598 1.00 0.00 C ATOM 442 CG HIS W 550 2.043 -9.118 0.619 1.00 0.00 C ATOM 443 ND1 HIS W 550 1.791 -9.743 1.817 1.00 0.00 N ATOM 444 CD2 HIS W 550 1.872 -7.782 0.771 1.00 0.00 C ATOM 445 CE1 HIS W 550 1.475 -8.781 2.666 1.00 0.00 C ATOM 446 NE2 HIS W 550 1.511 -7.576 2.079 1.00 0.00 N ATOM 0 H HIS W 550 2.448 -7.695 -1.764 1.00 0.00 H new ATOM 0 HA HIS W 550 4.513 -9.342 -0.623 1.00 0.00 H new ATOM 0 HB2 HIS W 550 1.597 -9.911 -1.295 1.00 0.00 H new ATOM 0 HB3 HIS W 550 2.629 -10.931 -0.311 1.00 0.00 H new ATOM 0 HD1 HIS W 550 1.838 -10.743 2.011 1.00 0.00 H new ATOM 0 HD2 HIS W 550 1.996 -7.026 0.010 1.00 0.00 H new ATOM 0 HE1 HIS W 550 1.220 -8.945 3.703 1.00 0.00 H new ATOM 454 N ALA W 551 3.512 -9.857 -3.681 1.00 0.00 N ATOM 455 CA ALA W 551 3.776 -10.618 -4.897 1.00 0.00 C ATOM 456 C ALA W 551 5.273 -10.818 -5.105 1.00 0.00 C ATOM 457 O ALA W 551 5.746 -11.946 -5.246 1.00 0.00 O ATOM 458 CB ALA W 551 3.161 -9.920 -6.101 1.00 0.00 C ATOM 0 H ALA W 551 2.916 -9.040 -3.815 1.00 0.00 H new ATOM 0 HA ALA W 551 3.317 -11.601 -4.788 1.00 0.00 H new ATOM 0 HB1 ALA W 551 3.366 -10.499 -7.001 1.00 0.00 H new ATOM 0 HB2 ALA W 551 2.083 -9.836 -5.961 1.00 0.00 H new ATOM 0 HB3 ALA W 551 3.593 -8.924 -6.204 1.00 0.00 H new ATOM 464 N SER W 552 6.013 -9.716 -5.124 1.00 0.00 N ATOM 465 CA SER W 552 7.459 -9.767 -5.314 1.00 0.00 C ATOM 466 C SER W 552 8.205 -9.491 -4.009 1.00 0.00 C ATOM 467 O SER W 552 9.407 -9.735 -3.912 1.00 0.00 O ATOM 468 CB SER W 552 7.889 -8.753 -6.374 1.00 0.00 C ATOM 469 OG SER W 552 8.717 -9.357 -7.353 1.00 0.00 O ATOM 0 H SER W 552 5.636 -8.775 -5.010 1.00 0.00 H new ATOM 0 HA SER W 552 7.713 -10.773 -5.647 1.00 0.00 H new ATOM 0 HB2 SER W 552 7.007 -8.326 -6.852 1.00 0.00 H new ATOM 0 HB3 SER W 552 8.423 -7.930 -5.899 1.00 0.00 H new ATOM 0 HG SER W 552 8.977 -8.688 -8.020 1.00 0.00 H new ATOM 475 N ARG W 553 7.492 -8.976 -3.008 1.00 0.00 N ATOM 476 CA ARG W 553 8.097 -8.664 -1.716 1.00 0.00 C ATOM 477 C ARG W 553 8.931 -7.390 -1.805 1.00 0.00 C ATOM 478 O ARG W 553 10.148 -7.418 -1.626 1.00 0.00 O ATOM 479 CB ARG W 553 8.967 -9.826 -1.229 1.00 0.00 C ATOM 480 CG ARG W 553 8.341 -11.192 -1.441 1.00 0.00 C ATOM 481 CD ARG W 553 8.285 -11.981 -0.147 1.00 0.00 C ATOM 482 NE ARG W 553 9.341 -12.987 -0.069 1.00 0.00 N ATOM 483 CZ ARG W 553 9.264 -14.183 -0.644 1.00 0.00 C ATOM 484 NH1 ARG W 553 8.185 -14.521 -1.339 1.00 0.00 N ATOM 485 NH2 ARG W 553 10.265 -15.043 -0.526 1.00 0.00 N ATOM 0 H ARG W 553 6.496 -8.767 -3.068 1.00 0.00 H new ATOM 0 HA ARG W 553 7.292 -8.506 -0.998 1.00 0.00 H new ATOM 0 HB2 ARG W 553 9.925 -9.792 -1.747 1.00 0.00 H new ATOM 0 HB3 ARG W 553 9.174 -9.692 -0.167 1.00 0.00 H new ATOM 0 HG2 ARG W 553 7.334 -11.074 -1.841 1.00 0.00 H new ATOM 0 HG3 ARG W 553 8.916 -11.746 -2.183 1.00 0.00 H new ATOM 0 HD2 ARG W 553 8.373 -11.298 0.698 1.00 0.00 H new ATOM 0 HD3 ARG W 553 7.314 -12.469 -0.062 1.00 0.00 H new ATOM 0 HE ARG W 553 10.185 -12.759 0.456 1.00 0.00 H new ATOM 0 HH11 ARG W 553 7.412 -13.862 -1.433 1.00 0.00 H new ATOM 0 HH12 ARG W 553 8.129 -15.439 -1.779 1.00 0.00 H new ATOM 0 HH21 ARG W 553 11.097 -14.788 0.007 1.00 0.00 H new ATOM 0 HH22 ARG W 553 10.204 -15.960 -0.968 1.00 0.00 H new ATOM 499 N ARG W 554 8.264 -6.274 -2.086 1.00 0.00 N ATOM 500 CA ARG W 554 8.940 -4.987 -2.202 1.00 0.00 C ATOM 501 C ARG W 554 8.055 -3.862 -1.673 1.00 0.00 C ATOM 502 O ARG W 554 6.974 -4.109 -1.139 1.00 0.00 O ATOM 503 CB ARG W 554 9.316 -4.715 -3.661 1.00 0.00 C ATOM 504 CG ARG W 554 10.372 -5.664 -4.204 1.00 0.00 C ATOM 505 CD ARG W 554 10.340 -5.724 -5.723 1.00 0.00 C ATOM 506 NE ARG W 554 11.426 -4.954 -6.324 1.00 0.00 N ATOM 507 CZ ARG W 554 11.804 -5.081 -7.592 1.00 0.00 C ATOM 508 NH1 ARG W 554 11.184 -5.941 -8.389 1.00 0.00 N ATOM 509 NH2 ARG W 554 12.803 -4.349 -8.064 1.00 0.00 N ATOM 0 H ARG W 554 7.256 -6.236 -2.237 1.00 0.00 H new ATOM 0 HA ARG W 554 9.849 -5.024 -1.602 1.00 0.00 H new ATOM 0 HB2 ARG W 554 8.421 -4.789 -4.278 1.00 0.00 H new ATOM 0 HB3 ARG W 554 9.680 -3.691 -3.749 1.00 0.00 H new ATOM 0 HG2 ARG W 554 11.359 -5.340 -3.872 1.00 0.00 H new ATOM 0 HG3 ARG W 554 10.210 -6.662 -3.796 1.00 0.00 H new ATOM 0 HD2 ARG W 554 10.410 -6.763 -6.046 1.00 0.00 H new ATOM 0 HD3 ARG W 554 9.384 -5.342 -6.081 1.00 0.00 H new ATOM 0 HE ARG W 554 11.922 -4.282 -5.738 1.00 0.00 H new ATOM 0 HH11 ARG W 554 10.415 -6.507 -8.029 1.00 0.00 H new ATOM 0 HH12 ARG W 554 11.476 -6.037 -9.362 1.00 0.00 H new ATOM 0 HH21 ARG W 554 13.283 -3.687 -7.454 1.00 0.00 H new ATOM 0 HH22 ARG W 554 13.092 -4.448 -9.037 1.00 0.00 H new ATOM 523 N THR W 555 8.520 -2.625 -1.824 1.00 0.00 N ATOM 524 CA THR W 555 7.769 -1.465 -1.361 1.00 0.00 C ATOM 525 C THR W 555 7.770 -0.357 -2.409 1.00 0.00 C ATOM 526 O THR W 555 8.597 -0.353 -3.321 1.00 0.00 O ATOM 527 CB THR W 555 8.346 -0.911 -0.045 1.00 0.00 C ATOM 528 OG1 THR W 555 9.684 -0.444 -0.254 1.00 0.00 O ATOM 529 CG2 THR W 555 8.341 -1.979 1.039 1.00 0.00 C ATOM 0 H THR W 555 9.413 -2.401 -2.263 1.00 0.00 H new ATOM 0 HA THR W 555 6.746 -1.799 -1.188 1.00 0.00 H new ATOM 0 HB THR W 555 7.719 -0.081 0.280 1.00 0.00 H new ATOM 0 HG1 THR W 555 10.222 -0.626 0.544 1.00 0.00 H new ATOM 0 HG21 THR W 555 8.753 -1.565 1.959 1.00 0.00 H new ATOM 0 HG22 THR W 555 7.319 -2.312 1.217 1.00 0.00 H new ATOM 0 HG23 THR W 555 8.948 -2.826 0.718 1.00 0.00 H new ATOM 537 N THR W 556 6.838 0.582 -2.274 1.00 0.00 N ATOM 538 CA THR W 556 6.733 1.694 -3.212 1.00 0.00 C ATOM 539 C THR W 556 5.952 2.855 -2.608 1.00 0.00 C ATOM 540 O THR W 556 5.191 2.678 -1.656 1.00 0.00 O ATOM 541 CB THR W 556 6.051 1.262 -4.522 1.00 0.00 C ATOM 542 OG1 THR W 556 5.845 2.401 -5.366 1.00 0.00 O ATOM 543 CG2 THR W 556 4.717 0.586 -4.240 1.00 0.00 C ATOM 0 H THR W 556 6.146 0.595 -1.525 1.00 0.00 H new ATOM 0 HA THR W 556 7.751 2.018 -3.429 1.00 0.00 H new ATOM 0 HB THR W 556 6.703 0.549 -5.027 1.00 0.00 H new ATOM 0 HG1 THR W 556 5.412 2.117 -6.198 1.00 0.00 H new ATOM 0 HG21 THR W 556 4.253 0.289 -5.181 1.00 0.00 H new ATOM 0 HG22 THR W 556 4.880 -0.297 -3.622 1.00 0.00 H new ATOM 0 HG23 THR W 556 4.061 1.281 -3.715 1.00 0.00 H new ATOM 551 N TRP W 557 6.148 4.043 -3.166 1.00 0.00 N ATOM 552 CA TRP W 557 5.466 5.238 -2.683 1.00 0.00 C ATOM 553 C TRP W 557 4.123 5.447 -3.380 1.00 0.00 C ATOM 554 O TRP W 557 3.329 6.292 -2.965 1.00 0.00 O ATOM 555 CB TRP W 557 6.350 6.469 -2.893 1.00 0.00 C ATOM 556 CG TRP W 557 7.525 6.516 -1.969 1.00 0.00 C ATOM 557 CD1 TRP W 557 8.829 6.726 -2.307 1.00 0.00 C ATOM 558 CD2 TRP W 557 7.499 6.346 -0.552 1.00 0.00 C ATOM 559 NE1 TRP W 557 9.618 6.692 -1.183 1.00 0.00 N ATOM 560 CE2 TRP W 557 8.823 6.461 -0.091 1.00 0.00 C ATOM 561 CE3 TRP W 557 6.482 6.108 0.373 1.00 0.00 C ATOM 562 CZ2 TRP W 557 9.156 6.344 1.256 1.00 0.00 C ATOM 563 CZ3 TRP W 557 6.811 5.992 1.709 1.00 0.00 C ATOM 564 CH2 TRP W 557 8.138 6.110 2.140 1.00 0.00 C ATOM 0 H TRP W 557 6.774 4.205 -3.954 1.00 0.00 H new ATOM 0 HA TRP W 557 5.275 5.098 -1.619 1.00 0.00 H new ATOM 0 HB2 TRP W 557 6.706 6.481 -3.923 1.00 0.00 H new ATOM 0 HB3 TRP W 557 5.749 7.368 -2.752 1.00 0.00 H new ATOM 0 HD1 TRP W 557 9.189 6.894 -3.311 1.00 0.00 H new ATOM 0 HE1 TRP W 557 10.630 6.818 -1.164 1.00 0.00 H new ATOM 0 HE3 TRP W 557 5.456 6.016 0.050 1.00 0.00 H new ATOM 0 HZ2 TRP W 557 10.179 6.435 1.590 1.00 0.00 H new ATOM 0 HZ3 TRP W 557 6.032 5.807 2.434 1.00 0.00 H new ATOM 0 HH2 TRP W 557 8.363 6.014 3.192 1.00 0.00 H new ATOM 575 N ILE W 558 3.872 4.688 -4.442 1.00 0.00 N ATOM 576 CA ILE W 558 2.627 4.814 -5.185 1.00 0.00 C ATOM 577 C ILE W 558 1.737 3.591 -4.993 1.00 0.00 C ATOM 578 O ILE W 558 2.179 2.455 -5.156 1.00 0.00 O ATOM 579 CB ILE W 558 2.897 5.017 -6.688 1.00 0.00 C ATOM 580 CG1 ILE W 558 4.044 6.011 -6.887 1.00 0.00 C ATOM 581 CG2 ILE W 558 1.640 5.499 -7.396 1.00 0.00 C ATOM 582 CD1 ILE W 558 5.207 5.441 -7.671 1.00 0.00 C ATOM 0 H ILE W 558 4.513 3.982 -4.805 1.00 0.00 H new ATOM 0 HA ILE W 558 2.110 5.690 -4.793 1.00 0.00 H new ATOM 0 HB ILE W 558 3.186 4.061 -7.124 1.00 0.00 H new ATOM 0 HG12 ILE W 558 3.665 6.893 -7.404 1.00 0.00 H new ATOM 0 HG13 ILE W 558 4.401 6.342 -5.912 1.00 0.00 H new ATOM 0 HG21 ILE W 558 1.850 5.637 -8.457 1.00 0.00 H new ATOM 0 HG22 ILE W 558 0.848 4.759 -7.276 1.00 0.00 H new ATOM 0 HG23 ILE W 558 1.320 6.447 -6.963 1.00 0.00 H new ATOM 0 HD11 ILE W 558 5.983 6.199 -7.774 1.00 0.00 H new ATOM 0 HD12 ILE W 558 5.612 4.577 -7.145 1.00 0.00 H new ATOM 0 HD13 ILE W 558 4.865 5.136 -8.660 1.00 0.00 H new ATOM 594 N ASP W 559 0.479 3.836 -4.638 1.00 0.00 N ATOM 595 CA ASP W 559 -0.480 2.760 -4.416 1.00 0.00 C ATOM 596 C ASP W 559 -0.871 2.094 -5.734 1.00 0.00 C ATOM 597 O ASP W 559 -1.017 2.766 -6.756 1.00 0.00 O ATOM 598 CB ASP W 559 -1.731 3.304 -3.723 1.00 0.00 C ATOM 599 CG ASP W 559 -1.403 4.332 -2.658 1.00 0.00 C ATOM 600 OD1 ASP W 559 -0.229 4.397 -2.237 1.00 0.00 O ATOM 601 OD2 ASP W 559 -2.320 5.073 -2.245 1.00 0.00 O ATOM 0 H ASP W 559 0.100 4.773 -4.498 1.00 0.00 H new ATOM 0 HA ASP W 559 -0.008 2.013 -3.778 1.00 0.00 H new ATOM 0 HB2 ASP W 559 -2.388 3.753 -4.467 1.00 0.00 H new ATOM 0 HB3 ASP W 559 -2.280 2.478 -3.270 1.00 0.00 H new ATOM 606 N PRO W 560 -1.060 0.762 -5.729 1.00 0.00 N ATOM 607 CA PRO W 560 -1.449 0.025 -6.924 1.00 0.00 C ATOM 608 C PRO W 560 -2.949 0.102 -7.176 1.00 0.00 C ATOM 609 O PRO W 560 -3.399 0.099 -8.321 1.00 0.00 O ATOM 610 CB PRO W 560 -1.032 -1.417 -6.627 1.00 0.00 C ATOM 611 CG PRO W 560 -0.751 -1.496 -5.156 1.00 0.00 C ATOM 612 CD PRO W 560 -0.926 -0.120 -4.562 1.00 0.00 C ATOM 0 HA PRO W 560 -0.979 0.432 -7.819 1.00 0.00 H new ATOM 0 HB2 PRO W 560 -1.823 -2.113 -6.907 1.00 0.00 H new ATOM 0 HB3 PRO W 560 -0.148 -1.690 -7.204 1.00 0.00 H new ATOM 0 HG2 PRO W 560 -1.428 -2.204 -4.678 1.00 0.00 H new ATOM 0 HG3 PRO W 560 0.263 -1.858 -4.983 1.00 0.00 H new ATOM 0 HD2 PRO W 560 -1.808 -0.071 -3.923 1.00 0.00 H new ATOM 0 HD3 PRO W 560 -0.071 0.160 -3.947 1.00 0.00 H new ATOM 620 N ARG W 561 -3.717 0.174 -6.095 1.00 0.00 N ATOM 621 CA ARG W 561 -5.167 0.256 -6.190 1.00 0.00 C ATOM 622 C ARG W 561 -5.593 1.479 -7.001 1.00 0.00 C ATOM 623 O ARG W 561 -6.696 1.520 -7.546 1.00 0.00 O ATOM 624 CB ARG W 561 -5.782 0.315 -4.792 1.00 0.00 C ATOM 625 CG ARG W 561 -5.276 1.478 -3.956 1.00 0.00 C ATOM 626 CD ARG W 561 -6.353 1.994 -3.018 1.00 0.00 C ATOM 627 NE ARG W 561 -5.967 1.855 -1.617 1.00 0.00 N ATOM 628 CZ ARG W 561 -6.478 2.588 -0.633 1.00 0.00 C ATOM 629 NH1 ARG W 561 -7.400 3.506 -0.891 1.00 0.00 N ATOM 630 NH2 ARG W 561 -6.070 2.398 0.613 1.00 0.00 N ATOM 0 H ARG W 561 -3.357 0.177 -5.141 1.00 0.00 H new ATOM 0 HA ARG W 561 -5.526 -0.637 -6.702 1.00 0.00 H new ATOM 0 HB2 ARG W 561 -6.866 0.388 -4.883 1.00 0.00 H new ATOM 0 HB3 ARG W 561 -5.568 -0.618 -4.270 1.00 0.00 H new ATOM 0 HG2 ARG W 561 -4.408 1.162 -3.377 1.00 0.00 H new ATOM 0 HG3 ARG W 561 -4.946 2.283 -4.612 1.00 0.00 H new ATOM 0 HD2 ARG W 561 -6.553 3.043 -3.237 1.00 0.00 H new ATOM 0 HD3 ARG W 561 -7.280 1.449 -3.195 1.00 0.00 H new ATOM 0 HE ARG W 561 -5.264 1.155 -1.379 1.00 0.00 H new ATOM 0 HH11 ARG W 561 -7.720 3.652 -1.848 1.00 0.00 H new ATOM 0 HH12 ARG W 561 -7.789 4.066 -0.132 1.00 0.00 H new ATOM 0 HH21 ARG W 561 -5.365 1.690 0.816 1.00 0.00 H new ATOM 0 HH22 ARG W 561 -6.461 2.960 1.369 1.00 0.00 H new ATOM 644 N ASN W 562 -4.710 2.472 -7.076 1.00 0.00 N ATOM 645 CA ASN W 562 -4.995 3.694 -7.822 1.00 0.00 C ATOM 646 C ASN W 562 -3.894 3.970 -8.842 1.00 0.00 C ATOM 647 O ASN W 562 -4.128 3.932 -10.050 1.00 0.00 O ATOM 648 CB ASN W 562 -5.129 4.891 -6.874 1.00 0.00 C ATOM 649 CG ASN W 562 -5.719 4.516 -5.528 1.00 0.00 C ATOM 650 OD1 ASN W 562 -6.847 4.030 -5.444 1.00 0.00 O ATOM 651 ND2 ASN W 562 -4.955 4.741 -4.466 1.00 0.00 N ATOM 0 H ASN W 562 -3.793 2.454 -6.630 1.00 0.00 H new ATOM 0 HA ASN W 562 -5.940 3.552 -8.347 1.00 0.00 H new ATOM 0 HB2 ASN W 562 -4.147 5.339 -6.722 1.00 0.00 H new ATOM 0 HB3 ASN W 562 -5.757 5.650 -7.341 1.00 0.00 H new ATOM 0 HD21 ASN W 562 -5.297 4.509 -3.533 1.00 0.00 H new ATOM 0 HD22 ASN W 562 -4.026 5.146 -4.583 1.00 0.00 H new ATOM 658 N GLY W 563 -2.695 4.252 -8.343 1.00 0.00 N ATOM 659 CA GLY W 563 -1.573 4.534 -9.219 1.00 0.00 C ATOM 660 C GLY W 563 -1.027 5.935 -9.022 1.00 0.00 C ATOM 661 O GLY W 563 -0.609 6.586 -9.980 1.00 0.00 O ATOM 0 H GLY W 563 -2.480 4.290 -7.347 1.00 0.00 H new ATOM 0 HA2 GLY W 563 -0.780 3.808 -9.036 1.00 0.00 H new ATOM 0 HA3 GLY W 563 -1.885 4.410 -10.256 1.00 0.00 H new ATOM 727 N GLY P 228 14.423 6.875 0.988 1.00 0.00 N ATOM 728 CA GLY P 228 13.705 6.688 2.237 1.00 0.00 C ATOM 729 C GLY P 228 12.773 5.494 2.197 1.00 0.00 C ATOM 730 O GLY P 228 12.438 4.925 3.236 1.00 0.00 O ATOM 0 HA2 GLY P 228 14.421 6.559 3.048 1.00 0.00 H new ATOM 0 HA3 GLY P 228 13.130 7.587 2.460 1.00 0.00 H new ATOM 734 N LEU P 229 12.356 5.113 0.995 1.00 0.00 N ATOM 735 CA LEU P 229 11.458 3.978 0.822 1.00 0.00 C ATOM 736 C LEU P 229 12.076 2.703 1.394 1.00 0.00 C ATOM 737 O LEU P 229 13.017 2.154 0.821 1.00 0.00 O ATOM 738 CB LEU P 229 11.139 3.777 -0.660 1.00 0.00 C ATOM 739 CG LEU P 229 10.409 2.475 -0.995 1.00 0.00 C ATOM 740 CD1 LEU P 229 9.060 2.425 -0.296 1.00 0.00 C ATOM 741 CD2 LEU P 229 10.240 2.333 -2.501 1.00 0.00 C ATOM 0 H LEU P 229 12.626 5.574 0.126 1.00 0.00 H new ATOM 0 HA LEU P 229 10.536 4.191 1.363 1.00 0.00 H new ATOM 0 HB2 LEU P 229 10.531 4.615 -1.002 1.00 0.00 H new ATOM 0 HB3 LEU P 229 12.071 3.808 -1.224 1.00 0.00 H new ATOM 0 HG LEU P 229 11.010 1.639 -0.637 1.00 0.00 H new ATOM 0 HD11 LEU P 229 8.555 1.492 -0.546 1.00 0.00 H new ATOM 0 HD12 LEU P 229 9.207 2.481 0.783 1.00 0.00 H new ATOM 0 HD13 LEU P 229 8.449 3.267 -0.623 1.00 0.00 H new ATOM 0 HD21 LEU P 229 9.719 1.402 -2.722 1.00 0.00 H new ATOM 0 HD22 LEU P 229 9.660 3.173 -2.883 1.00 0.00 H new ATOM 0 HD23 LEU P 229 11.220 2.323 -2.978 1.00 0.00 H new ATOM 753 N PRO P 230 11.558 2.209 2.532 1.00 0.00 N ATOM 754 CA PRO P 230 12.073 0.990 3.165 1.00 0.00 C ATOM 755 C PRO P 230 11.965 -0.219 2.244 1.00 0.00 C ATOM 756 O PRO P 230 11.954 -0.081 1.021 1.00 0.00 O ATOM 757 CB PRO P 230 11.177 0.812 4.397 1.00 0.00 C ATOM 758 CG PRO P 230 10.588 2.160 4.642 1.00 0.00 C ATOM 759 CD PRO P 230 10.436 2.789 3.288 1.00 0.00 C ATOM 0 HA PRO P 230 13.132 1.073 3.410 1.00 0.00 H new ATOM 0 HB2 PRO P 230 10.401 0.069 4.217 1.00 0.00 H new ATOM 0 HB3 PRO P 230 11.752 0.470 5.257 1.00 0.00 H new ATOM 0 HG2 PRO P 230 9.625 2.081 5.147 1.00 0.00 H new ATOM 0 HG3 PRO P 230 11.235 2.760 5.282 1.00 0.00 H new ATOM 0 HD2 PRO P 230 9.475 2.547 2.835 1.00 0.00 H new ATOM 0 HD3 PRO P 230 10.500 3.876 3.337 1.00 0.00 H new ATOM 767 N SER P 231 11.882 -1.406 2.836 1.00 0.00 N ATOM 768 CA SER P 231 11.775 -2.636 2.059 1.00 0.00 C ATOM 769 C SER P 231 10.902 -3.659 2.774 1.00 0.00 C ATOM 770 O SER P 231 10.663 -3.555 3.977 1.00 0.00 O ATOM 771 CB SER P 231 13.163 -3.224 1.799 1.00 0.00 C ATOM 772 OG SER P 231 14.048 -2.242 1.294 1.00 0.00 O ATOM 0 H SER P 231 11.887 -1.542 3.847 1.00 0.00 H new ATOM 0 HA SER P 231 11.308 -2.392 1.105 1.00 0.00 H new ATOM 0 HB2 SER P 231 13.565 -3.638 2.724 1.00 0.00 H new ATOM 0 HB3 SER P 231 13.085 -4.047 1.089 1.00 0.00 H new ATOM 0 HG SER P 231 14.928 -2.644 1.138 1.00 0.00 H new