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 23:sc= 0.422 USER MOD Set 1.2: W 550 HIS : no HE2:sc= -1.22 X(o=-0.8,f=-0.59) USER MOD Single : P 231 SER OG : rot 180:sc= 0.113 USER MOD Single : W 537 MET CE :methyl 172:sc= -0.647 (180deg=-0.818) USER MOD Single : W 538 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : W 542 ASN : amide:sc= 0.149 K(o=0.15,f=-0.63) USER MOD Single : W 545 THR OG1 : rot 180:sc= 0.0832 USER MOD Single : W 552 SER OG : rot 180:sc= 0 USER MOD Single : W 555 THR OG1 : rot 176:sc= -0.738 USER MOD Single : W 556 THR OG1 : rot 180:sc= -0.269 USER MOD Single : W 562 ASN : amide:sc= -3.02 K(o=-3,f=-8!) USER MOD ----------------------------------------------------------------- ATOM 127 N LEU W 531 -5.974 -2.240 -0.775 1.00 0.00 N ATOM 128 CA LEU W 531 -4.833 -2.583 -1.618 1.00 0.00 C ATOM 129 C LEU W 531 -5.106 -3.883 -2.373 1.00 0.00 C ATOM 130 O LEU W 531 -5.841 -4.745 -1.890 1.00 0.00 O ATOM 131 CB LEU W 531 -3.549 -2.701 -0.777 1.00 0.00 C ATOM 132 CG LEU W 531 -3.608 -2.046 0.608 1.00 0.00 C ATOM 133 CD1 LEU W 531 -3.828 -3.095 1.687 1.00 0.00 C ATOM 134 CD2 LEU W 531 -2.337 -1.261 0.877 1.00 0.00 C ATOM 0 HA LEU W 531 -4.687 -1.784 -2.345 1.00 0.00 H new ATOM 0 HB2 LEU W 531 -3.313 -3.758 -0.651 1.00 0.00 H new ATOM 0 HB3 LEU W 531 -2.726 -2.255 -1.336 1.00 0.00 H new ATOM 0 HG LEU W 531 -4.451 -1.355 0.627 1.00 0.00 H new ATOM 0 HD11 LEU W 531 -3.867 -2.611 2.663 1.00 0.00 H new ATOM 0 HD12 LEU W 531 -4.768 -3.615 1.502 1.00 0.00 H new ATOM 0 HD13 LEU W 531 -3.007 -3.812 1.670 1.00 0.00 H new ATOM 0 HD21 LEU W 531 -2.395 -0.802 1.864 1.00 0.00 H new ATOM 0 HD22 LEU W 531 -1.479 -1.933 0.839 1.00 0.00 H new ATOM 0 HD23 LEU W 531 -2.223 -0.483 0.122 1.00 0.00 H new ATOM 146 N PRO W 532 -4.535 -4.033 -3.580 1.00 0.00 N ATOM 147 CA PRO W 532 -4.738 -5.225 -4.410 1.00 0.00 C ATOM 148 C PRO W 532 -4.555 -6.537 -3.642 1.00 0.00 C ATOM 149 O PRO W 532 -4.304 -6.535 -2.437 1.00 0.00 O ATOM 150 CB PRO W 532 -3.686 -5.067 -5.506 1.00 0.00 C ATOM 151 CG PRO W 532 -3.512 -3.598 -5.635 1.00 0.00 C ATOM 152 CD PRO W 532 -3.660 -3.045 -4.242 1.00 0.00 C ATOM 0 HA PRO W 532 -5.759 -5.289 -4.787 1.00 0.00 H new ATOM 0 HB2 PRO W 532 -2.751 -5.556 -5.234 1.00 0.00 H new ATOM 0 HB3 PRO W 532 -4.018 -5.513 -6.444 1.00 0.00 H new ATOM 0 HG2 PRO W 532 -2.534 -3.355 -6.051 1.00 0.00 H new ATOM 0 HG3 PRO W 532 -4.258 -3.173 -6.306 1.00 0.00 H new ATOM 0 HD2 PRO W 532 -2.697 -2.958 -3.739 1.00 0.00 H new ATOM 0 HD3 PRO W 532 -4.107 -2.051 -4.248 1.00 0.00 H new ATOM 160 N PRO W 533 -4.710 -7.680 -4.337 1.00 0.00 N ATOM 161 CA PRO W 533 -4.598 -9.015 -3.735 1.00 0.00 C ATOM 162 C PRO W 533 -3.391 -9.214 -2.843 1.00 0.00 C ATOM 163 O PRO W 533 -3.489 -9.814 -1.772 1.00 0.00 O ATOM 164 CB PRO W 533 -4.491 -9.935 -4.943 1.00 0.00 C ATOM 165 CG PRO W 533 -5.221 -9.231 -6.029 1.00 0.00 C ATOM 166 CD PRO W 533 -5.040 -7.759 -5.776 1.00 0.00 C ATOM 0 HA PRO W 533 -5.446 -9.201 -3.076 1.00 0.00 H new ATOM 0 HB2 PRO W 533 -3.450 -10.109 -5.216 1.00 0.00 H new ATOM 0 HB3 PRO W 533 -4.934 -10.910 -4.737 1.00 0.00 H new ATOM 0 HG2 PRO W 533 -4.826 -9.509 -7.006 1.00 0.00 H new ATOM 0 HG3 PRO W 533 -6.278 -9.499 -6.024 1.00 0.00 H new ATOM 0 HD2 PRO W 533 -4.242 -7.344 -6.392 1.00 0.00 H new ATOM 0 HD3 PRO W 533 -5.946 -7.200 -6.009 1.00 0.00 H new ATOM 174 N ARG W 534 -2.256 -8.748 -3.301 1.00 0.00 N ATOM 175 CA ARG W 534 -1.021 -8.917 -2.552 1.00 0.00 C ATOM 176 C ARG W 534 -0.358 -7.587 -2.253 1.00 0.00 C ATOM 177 O ARG W 534 0.733 -7.300 -2.746 1.00 0.00 O ATOM 178 CB ARG W 534 -0.064 -9.821 -3.327 1.00 0.00 C ATOM 179 CG ARG W 534 -0.550 -11.257 -3.431 1.00 0.00 C ATOM 180 CD ARG W 534 -0.243 -12.040 -2.164 1.00 0.00 C ATOM 181 NE ARG W 534 1.113 -12.579 -2.169 1.00 0.00 N ATOM 182 CZ ARG W 534 1.687 -13.132 -1.106 1.00 0.00 C ATOM 183 NH1 ARG W 534 1.022 -13.222 0.037 1.00 0.00 N ATOM 184 NH2 ARG W 534 2.926 -13.597 -1.185 1.00 0.00 N ATOM 0 H ARG W 534 -2.154 -8.249 -4.185 1.00 0.00 H new ATOM 0 HA ARG W 534 -1.269 -9.382 -1.598 1.00 0.00 H new ATOM 0 HB2 ARG W 534 0.075 -9.418 -4.330 1.00 0.00 H new ATOM 0 HB3 ARG W 534 0.911 -9.809 -2.841 1.00 0.00 H new ATOM 0 HG2 ARG W 534 -1.624 -11.267 -3.615 1.00 0.00 H new ATOM 0 HG3 ARG W 534 -0.076 -11.742 -4.284 1.00 0.00 H new ATOM 0 HD2 ARG W 534 -0.372 -11.392 -1.297 1.00 0.00 H new ATOM 0 HD3 ARG W 534 -0.957 -12.857 -2.061 1.00 0.00 H new ATOM 0 HE ARG W 534 1.649 -12.529 -3.035 1.00 0.00 H new ATOM 0 HH11 ARG W 534 0.068 -12.866 0.101 1.00 0.00 H new ATOM 0 HH12 ARG W 534 1.464 -13.647 0.852 1.00 0.00 H new ATOM 0 HH21 ARG W 534 3.441 -13.531 -2.063 1.00 0.00 H new ATOM 0 HH22 ARG W 534 3.365 -14.021 -0.368 1.00 0.00 H new ATOM 198 N TRP W 535 -1.018 -6.775 -1.438 1.00 0.00 N ATOM 199 CA TRP W 535 -0.467 -5.478 -1.082 1.00 0.00 C ATOM 200 C TRP W 535 -0.899 -5.029 0.308 1.00 0.00 C ATOM 201 O TRP W 535 -1.861 -5.545 0.877 1.00 0.00 O ATOM 202 CB TRP W 535 -0.864 -4.436 -2.119 1.00 0.00 C ATOM 203 CG TRP W 535 -0.145 -4.612 -3.417 1.00 0.00 C ATOM 204 CD1 TRP W 535 -0.424 -5.528 -4.387 1.00 0.00 C ATOM 205 CD2 TRP W 535 0.981 -3.863 -3.878 1.00 0.00 C ATOM 206 NE1 TRP W 535 0.450 -5.385 -5.437 1.00 0.00 N ATOM 207 CE2 TRP W 535 1.325 -4.368 -5.147 1.00 0.00 C ATOM 208 CE3 TRP W 535 1.729 -2.808 -3.346 1.00 0.00 C ATOM 209 CZ2 TRP W 535 2.387 -3.853 -5.888 1.00 0.00 C ATOM 210 CZ3 TRP W 535 2.781 -2.299 -4.082 1.00 0.00 C ATOM 211 CH2 TRP W 535 3.101 -2.821 -5.342 1.00 0.00 C ATOM 0 H TRP W 535 -1.922 -6.988 -1.017 1.00 0.00 H new ATOM 0 HA TRP W 535 0.618 -5.580 -1.066 1.00 0.00 H new ATOM 0 HB2 TRP W 535 -1.939 -4.493 -2.293 1.00 0.00 H new ATOM 0 HB3 TRP W 535 -0.657 -3.441 -1.726 1.00 0.00 H new ATOM 0 HD1 TRP W 535 -1.217 -6.260 -4.337 1.00 0.00 H new ATOM 0 HE1 TRP W 535 0.449 -5.943 -6.291 1.00 0.00 H new ATOM 0 HE3 TRP W 535 1.488 -2.398 -2.376 1.00 0.00 H new ATOM 0 HZ2 TRP W 535 2.638 -4.254 -6.859 1.00 0.00 H new ATOM 0 HZ3 TRP W 535 3.366 -1.485 -3.680 1.00 0.00 H new ATOM 0 HH2 TRP W 535 3.928 -2.400 -5.894 1.00 0.00 H new ATOM 222 N SER W 536 -0.165 -4.058 0.843 1.00 0.00 N ATOM 223 CA SER W 536 -0.442 -3.513 2.164 1.00 0.00 C ATOM 224 C SER W 536 0.086 -2.087 2.267 1.00 0.00 C ATOM 225 O SER W 536 0.558 -1.521 1.280 1.00 0.00 O ATOM 226 CB SER W 536 0.203 -4.382 3.241 1.00 0.00 C ATOM 227 OG SER W 536 -0.616 -5.494 3.559 1.00 0.00 O ATOM 0 H SER W 536 0.634 -3.630 0.375 1.00 0.00 H new ATOM 0 HA SER W 536 -1.521 -3.504 2.315 1.00 0.00 H new ATOM 0 HB2 SER W 536 1.177 -4.730 2.896 1.00 0.00 H new ATOM 0 HB3 SER W 536 0.377 -3.786 4.137 1.00 0.00 H new ATOM 0 HG SER W 536 -1.212 -5.687 2.806 1.00 0.00 H new ATOM 233 N MET W 537 0.003 -1.507 3.457 1.00 0.00 N ATOM 234 CA MET W 537 0.476 -0.144 3.665 1.00 0.00 C ATOM 235 C MET W 537 1.163 0.006 5.017 1.00 0.00 C ATOM 236 O MET W 537 0.847 -0.704 5.972 1.00 0.00 O ATOM 237 CB MET W 537 -0.687 0.842 3.555 1.00 0.00 C ATOM 238 CG MET W 537 -0.808 1.476 2.180 1.00 0.00 C ATOM 239 SD MET W 537 -2.073 2.758 2.112 1.00 0.00 S ATOM 240 CE MET W 537 -3.552 1.768 1.923 1.00 0.00 C ATOM 0 H MET W 537 -0.384 -1.955 4.288 1.00 0.00 H new ATOM 0 HA MET W 537 1.208 0.077 2.889 1.00 0.00 H new ATOM 0 HB2 MET W 537 -1.617 0.325 3.792 1.00 0.00 H new ATOM 0 HB3 MET W 537 -0.560 1.628 4.300 1.00 0.00 H new ATOM 0 HG2 MET W 537 0.153 1.905 1.897 1.00 0.00 H new ATOM 0 HG3 MET W 537 -1.041 0.703 1.448 1.00 0.00 H new ATOM 0 HE1 MET W 537 -4.431 2.407 2.008 1.00 0.00 H new ATOM 0 HE2 MET W 537 -3.546 1.288 0.944 1.00 0.00 H new ATOM 0 HE3 MET W 537 -3.581 1.005 2.701 1.00 0.00 H new ATOM 250 N GLN W 538 2.106 0.938 5.084 1.00 0.00 N ATOM 251 CA GLN W 538 2.849 1.196 6.311 1.00 0.00 C ATOM 252 C GLN W 538 3.591 2.522 6.216 1.00 0.00 C ATOM 253 O GLN W 538 4.164 2.849 5.176 1.00 0.00 O ATOM 254 CB GLN W 538 3.838 0.062 6.582 1.00 0.00 C ATOM 255 CG GLN W 538 3.343 -0.947 7.603 1.00 0.00 C ATOM 256 CD GLN W 538 4.290 -1.104 8.776 1.00 0.00 C ATOM 257 OE1 GLN W 538 4.224 -0.350 9.747 1.00 0.00 O ATOM 258 NE2 GLN W 538 5.181 -2.085 8.691 1.00 0.00 N ATOM 0 H GLN W 538 2.375 1.530 4.298 1.00 0.00 H new ATOM 0 HA GLN W 538 2.140 1.250 7.137 1.00 0.00 H new ATOM 0 HB2 GLN W 538 4.050 -0.455 5.646 1.00 0.00 H new ATOM 0 HB3 GLN W 538 4.779 0.488 6.931 1.00 0.00 H new ATOM 0 HG2 GLN W 538 2.365 -0.636 7.970 1.00 0.00 H new ATOM 0 HG3 GLN W 538 3.209 -1.914 7.117 1.00 0.00 H new ATOM 0 HE21 GLN W 538 5.200 -2.687 7.867 1.00 0.00 H new ATOM 0 HE22 GLN W 538 5.846 -2.237 9.449 1.00 0.00 H new ATOM 267 N VAL W 539 3.577 3.288 7.301 1.00 0.00 N ATOM 268 CA VAL W 539 4.252 4.578 7.326 1.00 0.00 C ATOM 269 C VAL W 539 5.754 4.409 7.518 1.00 0.00 C ATOM 270 O VAL W 539 6.201 3.565 8.296 1.00 0.00 O ATOM 271 CB VAL W 539 3.704 5.483 8.446 1.00 0.00 C ATOM 272 CG1 VAL W 539 3.959 4.863 9.811 1.00 0.00 C ATOM 273 CG2 VAL W 539 4.321 6.870 8.358 1.00 0.00 C ATOM 0 H VAL W 539 3.107 3.038 8.171 1.00 0.00 H new ATOM 0 HA VAL W 539 4.060 5.050 6.362 1.00 0.00 H new ATOM 0 HB VAL W 539 2.626 5.579 8.315 1.00 0.00 H new ATOM 0 HG11 VAL W 539 3.564 5.518 10.588 1.00 0.00 H new ATOM 0 HG12 VAL W 539 3.465 3.893 9.868 1.00 0.00 H new ATOM 0 HG13 VAL W 539 5.031 4.733 9.957 1.00 0.00 H new ATOM 0 HG21 VAL W 539 3.923 7.497 9.156 1.00 0.00 H new ATOM 0 HG22 VAL W 539 5.403 6.794 8.462 1.00 0.00 H new ATOM 0 HG23 VAL W 539 4.079 7.315 7.393 1.00 0.00 H new ATOM 283 N ALA W 540 6.528 5.216 6.804 1.00 0.00 N ATOM 284 CA ALA W 540 7.980 5.157 6.891 1.00 0.00 C ATOM 285 C ALA W 540 8.541 6.394 7.584 1.00 0.00 C ATOM 286 O ALA W 540 7.815 7.354 7.842 1.00 0.00 O ATOM 287 CB ALA W 540 8.584 5.010 5.503 1.00 0.00 C ATOM 0 H ALA W 540 6.173 5.920 6.157 1.00 0.00 H new ATOM 0 HA ALA W 540 8.248 4.286 7.489 1.00 0.00 H new ATOM 0 HB1 ALA W 540 9.670 4.967 5.582 1.00 0.00 H new ATOM 0 HB2 ALA W 540 8.217 4.093 5.042 1.00 0.00 H new ATOM 0 HB3 ALA W 540 8.298 5.864 4.889 1.00 0.00 H new ATOM 293 N PRO W 541 9.850 6.392 7.889 1.00 0.00 N ATOM 294 CA PRO W 541 10.507 7.523 8.546 1.00 0.00 C ATOM 295 C PRO W 541 10.693 8.700 7.596 1.00 0.00 C ATOM 296 O PRO W 541 10.829 9.846 8.027 1.00 0.00 O ATOM 297 CB PRO W 541 11.862 6.950 8.962 1.00 0.00 C ATOM 298 CG PRO W 541 12.133 5.868 7.975 1.00 0.00 C ATOM 299 CD PRO W 541 10.792 5.292 7.606 1.00 0.00 C ATOM 0 HA PRO W 541 9.924 7.914 9.380 1.00 0.00 H new ATOM 0 HB2 PRO W 541 12.640 7.713 8.936 1.00 0.00 H new ATOM 0 HB3 PRO W 541 11.832 6.560 9.979 1.00 0.00 H new ATOM 0 HG2 PRO W 541 12.643 6.262 7.096 1.00 0.00 H new ATOM 0 HG3 PRO W 541 12.781 5.103 8.404 1.00 0.00 H new ATOM 0 HD2 PRO W 541 10.758 4.995 6.558 1.00 0.00 H new ATOM 0 HD3 PRO W 541 10.561 4.405 8.196 1.00 0.00 H new ATOM 307 N ASN W 542 10.693 8.408 6.299 1.00 0.00 N ATOM 308 CA ASN W 542 10.856 9.438 5.282 1.00 0.00 C ATOM 309 C ASN W 542 9.867 10.577 5.503 1.00 0.00 C ATOM 310 O ASN W 542 10.213 11.751 5.365 1.00 0.00 O ATOM 311 CB ASN W 542 10.662 8.840 3.888 1.00 0.00 C ATOM 312 CG ASN W 542 10.931 9.842 2.783 1.00 0.00 C ATOM 313 OD1 ASN W 542 11.772 10.730 2.925 1.00 0.00 O ATOM 314 ND2 ASN W 542 10.216 9.703 1.673 1.00 0.00 N ATOM 0 H ASN W 542 10.582 7.464 5.928 1.00 0.00 H new ATOM 0 HA ASN W 542 11.867 9.838 5.360 1.00 0.00 H new ATOM 0 HB2 ASN W 542 11.327 7.984 3.768 1.00 0.00 H new ATOM 0 HB3 ASN W 542 9.642 8.467 3.795 1.00 0.00 H new ATOM 0 HD21 ASN W 542 10.353 10.347 0.894 1.00 0.00 H new ATOM 0 HD22 ASN W 542 9.530 8.952 1.599 1.00 0.00 H new ATOM 321 N GLY W 543 8.634 10.222 5.851 1.00 0.00 N ATOM 322 CA GLY W 543 7.615 11.228 6.089 1.00 0.00 C ATOM 323 C GLY W 543 6.283 10.887 5.446 1.00 0.00 C ATOM 324 O GLY W 543 5.269 11.518 5.744 1.00 0.00 O ATOM 0 H GLY W 543 8.323 9.258 5.972 1.00 0.00 H new ATOM 0 HA2 GLY W 543 7.474 11.347 7.163 1.00 0.00 H new ATOM 0 HA3 GLY W 543 7.963 12.187 5.705 1.00 0.00 H new ATOM 328 N ARG W 544 6.278 9.893 4.562 1.00 0.00 N ATOM 329 CA ARG W 544 5.050 9.488 3.884 1.00 0.00 C ATOM 330 C ARG W 544 4.852 7.979 3.945 1.00 0.00 C ATOM 331 O ARG W 544 5.805 7.222 4.130 1.00 0.00 O ATOM 332 CB ARG W 544 5.068 9.950 2.425 1.00 0.00 C ATOM 333 CG ARG W 544 6.063 9.195 1.560 1.00 0.00 C ATOM 334 CD ARG W 544 6.973 10.146 0.801 1.00 0.00 C ATOM 335 NE ARG W 544 6.215 11.123 0.024 1.00 0.00 N ATOM 336 CZ ARG W 544 6.774 12.139 -0.627 1.00 0.00 C ATOM 337 NH1 ARG W 544 8.088 12.313 -0.588 1.00 0.00 N ATOM 338 NH2 ARG W 544 6.018 12.982 -1.317 1.00 0.00 N ATOM 0 H ARG W 544 7.105 9.356 4.300 1.00 0.00 H new ATOM 0 HA ARG W 544 4.216 9.963 4.402 1.00 0.00 H new ATOM 0 HB2 ARG W 544 4.070 9.832 2.003 1.00 0.00 H new ATOM 0 HB3 ARG W 544 5.305 11.014 2.392 1.00 0.00 H new ATOM 0 HG2 ARG W 544 6.664 8.536 2.186 1.00 0.00 H new ATOM 0 HG3 ARG W 544 5.526 8.562 0.854 1.00 0.00 H new ATOM 0 HD2 ARG W 544 7.622 10.667 1.505 1.00 0.00 H new ATOM 0 HD3 ARG W 544 7.619 9.575 0.134 1.00 0.00 H new ATOM 0 HE ARG W 544 5.201 11.020 -0.022 1.00 0.00 H new ATOM 0 HH11 ARG W 544 8.673 11.667 -0.058 1.00 0.00 H new ATOM 0 HH12 ARG W 544 8.514 13.093 -1.088 1.00 0.00 H new ATOM 0 HH21 ARG W 544 5.007 12.851 -1.349 1.00 0.00 H new ATOM 0 HH22 ARG W 544 6.448 13.761 -1.816 1.00 0.00 H new ATOM 352 N THR W 545 3.606 7.551 3.779 1.00 0.00 N ATOM 353 CA THR W 545 3.273 6.134 3.804 1.00 0.00 C ATOM 354 C THR W 545 3.521 5.504 2.443 1.00 0.00 C ATOM 355 O THR W 545 3.367 6.156 1.410 1.00 0.00 O ATOM 356 CB THR W 545 1.808 5.893 4.205 1.00 0.00 C ATOM 357 OG1 THR W 545 1.034 7.078 3.984 1.00 0.00 O ATOM 358 CG2 THR W 545 1.709 5.481 5.666 1.00 0.00 C ATOM 0 H THR W 545 2.808 8.168 3.625 1.00 0.00 H new ATOM 0 HA THR W 545 3.917 5.672 4.552 1.00 0.00 H new ATOM 0 HB THR W 545 1.415 5.086 3.587 1.00 0.00 H new ATOM 0 HG1 THR W 545 0.103 6.913 4.241 1.00 0.00 H new ATOM 0 HG21 THR W 545 0.664 5.316 5.927 1.00 0.00 H new ATOM 0 HG22 THR W 545 2.272 4.561 5.824 1.00 0.00 H new ATOM 0 HG23 THR W 545 2.120 6.270 6.295 1.00 0.00 H new ATOM 366 N PHE W 546 3.914 4.240 2.447 1.00 0.00 N ATOM 367 CA PHE W 546 4.192 3.535 1.210 1.00 0.00 C ATOM 368 C PHE W 546 3.284 2.322 1.044 1.00 0.00 C ATOM 369 O PHE W 546 2.424 2.056 1.884 1.00 0.00 O ATOM 370 CB PHE W 546 5.656 3.101 1.175 1.00 0.00 C ATOM 371 CG PHE W 546 6.123 2.449 2.447 1.00 0.00 C ATOM 372 CD1 PHE W 546 6.360 3.205 3.585 1.00 0.00 C ATOM 373 CD2 PHE W 546 6.324 1.080 2.502 1.00 0.00 C ATOM 374 CE1 PHE W 546 6.788 2.603 4.755 1.00 0.00 C ATOM 375 CE2 PHE W 546 6.752 0.475 3.668 1.00 0.00 C ATOM 376 CZ PHE W 546 6.985 1.238 4.795 1.00 0.00 C ATOM 0 H PHE W 546 4.047 3.684 3.292 1.00 0.00 H new ATOM 0 HA PHE W 546 3.996 4.217 0.383 1.00 0.00 H new ATOM 0 HB2 PHE W 546 5.800 2.407 0.347 1.00 0.00 H new ATOM 0 HB3 PHE W 546 6.279 3.972 0.973 1.00 0.00 H new ATOM 0 HD1 PHE W 546 6.209 4.274 3.558 1.00 0.00 H new ATOM 0 HD2 PHE W 546 6.144 0.478 1.623 1.00 0.00 H new ATOM 0 HE1 PHE W 546 6.968 3.201 5.636 1.00 0.00 H new ATOM 0 HE2 PHE W 546 6.904 -0.594 3.698 1.00 0.00 H new ATOM 0 HZ PHE W 546 7.321 0.767 5.707 1.00 0.00 H new ATOM 386 N PHE W 547 3.490 1.587 -0.042 1.00 0.00 N ATOM 387 CA PHE W 547 2.704 0.394 -0.325 1.00 0.00 C ATOM 388 C PHE W 547 3.593 -0.833 -0.310 1.00 0.00 C ATOM 389 O PHE W 547 4.676 -0.835 -0.892 1.00 0.00 O ATOM 390 CB PHE W 547 2.002 0.513 -1.679 1.00 0.00 C ATOM 391 CG PHE W 547 0.536 0.820 -1.565 1.00 0.00 C ATOM 392 CD1 PHE W 547 0.106 2.017 -1.016 1.00 0.00 C ATOM 393 CD2 PHE W 547 -0.412 -0.090 -2.006 1.00 0.00 C ATOM 394 CE1 PHE W 547 -1.241 2.302 -0.909 1.00 0.00 C ATOM 395 CE2 PHE W 547 -1.761 0.190 -1.902 1.00 0.00 C ATOM 396 CZ PHE W 547 -2.177 1.388 -1.353 1.00 0.00 C ATOM 0 H PHE W 547 4.199 1.798 -0.744 1.00 0.00 H new ATOM 0 HA PHE W 547 1.944 0.295 0.450 1.00 0.00 H new ATOM 0 HB2 PHE W 547 2.485 1.296 -2.263 1.00 0.00 H new ATOM 0 HB3 PHE W 547 2.129 -0.419 -2.229 1.00 0.00 H new ATOM 0 HD1 PHE W 547 0.833 2.736 -0.668 1.00 0.00 H new ATOM 0 HD2 PHE W 547 -0.093 -1.028 -2.436 1.00 0.00 H new ATOM 0 HE1 PHE W 547 -1.563 3.239 -0.478 1.00 0.00 H new ATOM 0 HE2 PHE W 547 -2.490 -0.527 -2.250 1.00 0.00 H new ATOM 0 HZ PHE W 547 -3.231 1.609 -1.271 1.00 0.00 H new ATOM 406 N ILE W 548 3.132 -1.871 0.366 1.00 0.00 N ATOM 407 CA ILE W 548 3.888 -3.102 0.465 1.00 0.00 C ATOM 408 C ILE W 548 3.455 -4.088 -0.612 1.00 0.00 C ATOM 409 O ILE W 548 2.268 -4.247 -0.879 1.00 0.00 O ATOM 410 CB ILE W 548 3.716 -3.726 1.861 1.00 0.00 C ATOM 411 CG1 ILE W 548 4.317 -2.801 2.920 1.00 0.00 C ATOM 412 CG2 ILE W 548 4.357 -5.108 1.933 1.00 0.00 C ATOM 413 CD1 ILE W 548 3.293 -1.926 3.610 1.00 0.00 C ATOM 0 H ILE W 548 2.236 -1.883 0.854 1.00 0.00 H new ATOM 0 HA ILE W 548 4.942 -2.869 0.314 1.00 0.00 H new ATOM 0 HB ILE W 548 2.650 -3.846 2.054 1.00 0.00 H new ATOM 0 HG12 ILE W 548 4.831 -3.404 3.668 1.00 0.00 H new ATOM 0 HG13 ILE W 548 5.069 -2.166 2.452 1.00 0.00 H new ATOM 0 HG21 ILE W 548 4.218 -5.522 2.932 1.00 0.00 H new ATOM 0 HG22 ILE W 548 3.889 -5.765 1.200 1.00 0.00 H new ATOM 0 HG23 ILE W 548 5.423 -5.026 1.719 1.00 0.00 H new ATOM 0 HD11 ILE W 548 3.790 -1.297 4.348 1.00 0.00 H new ATOM 0 HD12 ILE W 548 2.796 -1.296 2.872 1.00 0.00 H new ATOM 0 HD13 ILE W 548 2.554 -2.554 4.108 1.00 0.00 H new ATOM 425 N ASP W 549 4.431 -4.735 -1.231 1.00 0.00 N ATOM 426 CA ASP W 549 4.159 -5.703 -2.287 1.00 0.00 C ATOM 427 C ASP W 549 4.598 -7.104 -1.870 1.00 0.00 C ATOM 428 O ASP W 549 5.789 -7.373 -1.715 1.00 0.00 O ATOM 429 CB ASP W 549 4.875 -5.293 -3.576 1.00 0.00 C ATOM 430 CG ASP W 549 4.716 -6.319 -4.682 1.00 0.00 C ATOM 431 OD1 ASP W 549 3.745 -7.103 -4.628 1.00 0.00 O ATOM 432 OD2 ASP W 549 5.561 -6.337 -5.601 1.00 0.00 O ATOM 0 H ASP W 549 5.421 -4.608 -1.021 1.00 0.00 H new ATOM 0 HA ASP W 549 3.084 -5.719 -2.464 1.00 0.00 H new ATOM 0 HB2 ASP W 549 4.484 -4.334 -3.916 1.00 0.00 H new ATOM 0 HB3 ASP W 549 5.935 -5.149 -3.368 1.00 0.00 H new ATOM 437 N HIS W 550 3.625 -7.994 -1.692 1.00 0.00 N ATOM 438 CA HIS W 550 3.909 -9.368 -1.296 1.00 0.00 C ATOM 439 C HIS W 550 4.192 -10.234 -2.517 1.00 0.00 C ATOM 440 O HIS W 550 4.913 -11.229 -2.435 1.00 0.00 O ATOM 441 CB HIS W 550 2.732 -9.951 -0.510 1.00 0.00 C ATOM 442 CG HIS W 550 2.309 -9.111 0.655 1.00 0.00 C ATOM 443 ND1 HIS W 550 2.159 -9.651 1.908 1.00 0.00 N ATOM 444 CD2 HIS W 550 2.012 -7.790 0.704 1.00 0.00 C ATOM 445 CE1 HIS W 550 1.776 -8.657 2.689 1.00 0.00 C ATOM 446 NE2 HIS W 550 1.674 -7.508 2.004 1.00 0.00 N ATOM 0 H HIS W 550 2.634 -7.787 -1.816 1.00 0.00 H new ATOM 0 HA HIS W 550 4.794 -9.360 -0.660 1.00 0.00 H new ATOM 0 HB2 HIS W 550 1.884 -10.076 -1.183 1.00 0.00 H new ATOM 0 HB3 HIS W 550 3.003 -10.944 -0.151 1.00 0.00 H new ATOM 0 HD1 HIS W 550 2.312 -10.622 2.180 1.00 0.00 H new ATOM 0 HD2 HIS W 550 2.036 -7.093 -0.121 1.00 0.00 H new ATOM 0 HE1 HIS W 550 1.571 -8.757 3.745 1.00 0.00 H new ATOM 454 N ALA W 551 3.615 -9.849 -3.652 1.00 0.00 N ATOM 455 CA ALA W 551 3.799 -10.585 -4.895 1.00 0.00 C ATOM 456 C ALA W 551 5.278 -10.723 -5.240 1.00 0.00 C ATOM 457 O ALA W 551 5.678 -11.653 -5.941 1.00 0.00 O ATOM 458 CB ALA W 551 3.051 -9.900 -6.028 1.00 0.00 C ATOM 0 H ALA W 551 3.015 -9.029 -3.734 1.00 0.00 H new ATOM 0 HA ALA W 551 3.392 -11.587 -4.759 1.00 0.00 H new ATOM 0 HB1 ALA W 551 3.197 -10.460 -6.951 1.00 0.00 H new ATOM 0 HB2 ALA W 551 1.988 -9.861 -5.791 1.00 0.00 H new ATOM 0 HB3 ALA W 551 3.431 -8.886 -6.155 1.00 0.00 H new ATOM 464 N SER W 552 6.087 -9.791 -4.746 1.00 0.00 N ATOM 465 CA SER W 552 7.523 -9.811 -5.005 1.00 0.00 C ATOM 466 C SER W 552 8.318 -9.343 -3.788 1.00 0.00 C ATOM 467 O SER W 552 9.502 -9.024 -3.898 1.00 0.00 O ATOM 468 CB SER W 552 7.852 -8.929 -6.209 1.00 0.00 C ATOM 469 OG SER W 552 8.434 -9.688 -7.256 1.00 0.00 O ATOM 0 H SER W 552 5.774 -9.013 -4.165 1.00 0.00 H new ATOM 0 HA SER W 552 7.808 -10.841 -5.219 1.00 0.00 H new ATOM 0 HB2 SER W 552 6.944 -8.446 -6.568 1.00 0.00 H new ATOM 0 HB3 SER W 552 8.537 -8.137 -5.907 1.00 0.00 H new ATOM 0 HG SER W 552 8.633 -9.100 -8.014 1.00 0.00 H new ATOM 475 N ARG W 553 7.667 -9.302 -2.626 1.00 0.00 N ATOM 476 CA ARG W 553 8.324 -8.872 -1.396 1.00 0.00 C ATOM 477 C ARG W 553 9.070 -7.557 -1.603 1.00 0.00 C ATOM 478 O ARG W 553 10.300 -7.529 -1.644 1.00 0.00 O ATOM 479 CB ARG W 553 9.296 -9.949 -0.910 1.00 0.00 C ATOM 480 CG ARG W 553 8.616 -11.093 -0.174 1.00 0.00 C ATOM 481 CD ARG W 553 7.941 -12.053 -1.140 1.00 0.00 C ATOM 482 NE ARG W 553 7.776 -13.385 -0.566 1.00 0.00 N ATOM 483 CZ ARG W 553 7.125 -14.372 -1.174 1.00 0.00 C ATOM 484 NH1 ARG W 553 6.577 -14.172 -2.365 1.00 0.00 N ATOM 485 NH2 ARG W 553 7.018 -15.559 -0.590 1.00 0.00 N ATOM 0 H ARG W 553 6.687 -9.561 -2.512 1.00 0.00 H new ATOM 0 HA ARG W 553 7.554 -8.716 -0.641 1.00 0.00 H new ATOM 0 HB2 ARG W 553 9.839 -10.350 -1.766 1.00 0.00 H new ATOM 0 HB3 ARG W 553 10.033 -9.491 -0.251 1.00 0.00 H new ATOM 0 HG2 ARG W 553 9.352 -11.632 0.422 1.00 0.00 H new ATOM 0 HG3 ARG W 553 7.876 -10.693 0.519 1.00 0.00 H new ATOM 0 HD2 ARG W 553 6.965 -11.657 -1.422 1.00 0.00 H new ATOM 0 HD3 ARG W 553 8.532 -12.123 -2.053 1.00 0.00 H new ATOM 0 HE ARG W 553 8.182 -13.568 0.351 1.00 0.00 H new ATOM 0 HH11 ARG W 553 6.655 -13.260 -2.816 1.00 0.00 H new ATOM 0 HH12 ARG W 553 6.078 -14.930 -2.830 1.00 0.00 H new ATOM 0 HH21 ARG W 553 7.436 -15.716 0.327 1.00 0.00 H new ATOM 0 HH22 ARG W 553 6.518 -16.315 -1.058 1.00 0.00 H new ATOM 499 N ARG W 554 8.316 -6.470 -1.733 1.00 0.00 N ATOM 500 CA ARG W 554 8.906 -5.151 -1.937 1.00 0.00 C ATOM 501 C ARG W 554 7.966 -4.054 -1.451 1.00 0.00 C ATOM 502 O ARG W 554 6.979 -4.323 -0.768 1.00 0.00 O ATOM 503 CB ARG W 554 9.229 -4.933 -3.417 1.00 0.00 C ATOM 504 CG ARG W 554 9.652 -6.197 -4.145 1.00 0.00 C ATOM 505 CD ARG W 554 9.893 -5.932 -5.622 1.00 0.00 C ATOM 506 NE ARG W 554 11.089 -6.611 -6.111 1.00 0.00 N ATOM 507 CZ ARG W 554 12.321 -6.139 -5.948 1.00 0.00 C ATOM 508 NH1 ARG W 554 12.516 -4.994 -5.309 1.00 0.00 N ATOM 509 NH2 ARG W 554 13.359 -6.812 -6.424 1.00 0.00 N ATOM 0 H ARG W 554 7.297 -6.476 -1.701 1.00 0.00 H new ATOM 0 HA ARG W 554 9.828 -5.103 -1.358 1.00 0.00 H new ATOM 0 HB2 ARG W 554 8.353 -4.515 -3.913 1.00 0.00 H new ATOM 0 HB3 ARG W 554 10.025 -4.193 -3.500 1.00 0.00 H new ATOM 0 HG2 ARG W 554 10.561 -6.593 -3.692 1.00 0.00 H new ATOM 0 HG3 ARG W 554 8.881 -6.959 -4.032 1.00 0.00 H new ATOM 0 HD2 ARG W 554 9.028 -6.264 -6.196 1.00 0.00 H new ATOM 0 HD3 ARG W 554 9.992 -4.859 -5.786 1.00 0.00 H new ATOM 0 HE ARG W 554 10.973 -7.496 -6.605 1.00 0.00 H new ATOM 0 HH11 ARG W 554 11.720 -4.473 -4.941 1.00 0.00 H new ATOM 0 HH12 ARG W 554 13.462 -4.634 -5.185 1.00 0.00 H new ATOM 0 HH21 ARG W 554 13.213 -7.693 -6.916 1.00 0.00 H new ATOM 0 HH22 ARG W 554 14.304 -6.448 -6.298 1.00 0.00 H new ATOM 523 N THR W 555 8.278 -2.815 -1.816 1.00 0.00 N ATOM 524 CA THR W 555 7.462 -1.672 -1.427 1.00 0.00 C ATOM 525 C THR W 555 7.545 -0.565 -2.472 1.00 0.00 C ATOM 526 O THR W 555 8.372 -0.621 -3.382 1.00 0.00 O ATOM 527 CB THR W 555 7.888 -1.108 -0.058 1.00 0.00 C ATOM 528 OG1 THR W 555 9.242 -0.645 -0.120 1.00 0.00 O ATOM 529 CG2 THR W 555 7.759 -2.167 1.027 1.00 0.00 C ATOM 0 H THR W 555 9.092 -2.577 -2.382 1.00 0.00 H new ATOM 0 HA THR W 555 6.434 -2.027 -1.353 1.00 0.00 H new ATOM 0 HB THR W 555 7.230 -0.275 0.189 1.00 0.00 H new ATOM 0 HG1 THR W 555 9.485 -0.229 0.733 1.00 0.00 H new ATOM 0 HG21 THR W 555 8.065 -1.746 1.985 1.00 0.00 H new ATOM 0 HG22 THR W 555 6.722 -2.498 1.091 1.00 0.00 H new ATOM 0 HG23 THR W 555 8.397 -3.017 0.784 1.00 0.00 H new ATOM 537 N THR W 556 6.687 0.440 -2.337 1.00 0.00 N ATOM 538 CA THR W 556 6.671 1.556 -3.274 1.00 0.00 C ATOM 539 C THR W 556 5.937 2.756 -2.689 1.00 0.00 C ATOM 540 O THR W 556 5.193 2.631 -1.716 1.00 0.00 O ATOM 541 CB THR W 556 6.014 1.162 -4.609 1.00 0.00 C ATOM 542 OG1 THR W 556 5.785 2.329 -5.408 1.00 0.00 O ATOM 543 CG2 THR W 556 4.698 0.439 -4.371 1.00 0.00 C ATOM 0 H THR W 556 5.996 0.505 -1.590 1.00 0.00 H new ATOM 0 HA THR W 556 7.710 1.827 -3.459 1.00 0.00 H new ATOM 0 HB THR W 556 6.691 0.489 -5.136 1.00 0.00 H new ATOM 0 HG1 THR W 556 5.368 2.068 -6.256 1.00 0.00 H new ATOM 0 HG21 THR W 556 4.252 0.170 -5.329 1.00 0.00 H new ATOM 0 HG22 THR W 556 4.879 -0.465 -3.789 1.00 0.00 H new ATOM 0 HG23 THR W 556 4.018 1.092 -3.824 1.00 0.00 H new ATOM 551 N TRP W 557 6.160 3.920 -3.286 1.00 0.00 N ATOM 552 CA TRP W 557 5.534 5.154 -2.828 1.00 0.00 C ATOM 553 C TRP W 557 4.165 5.365 -3.465 1.00 0.00 C ATOM 554 O TRP W 557 3.353 6.142 -2.964 1.00 0.00 O ATOM 555 CB TRP W 557 6.435 6.343 -3.154 1.00 0.00 C ATOM 556 CG TRP W 557 7.631 6.433 -2.264 1.00 0.00 C ATOM 557 CD1 TRP W 557 8.933 6.564 -2.644 1.00 0.00 C ATOM 558 CD2 TRP W 557 7.629 6.393 -0.837 1.00 0.00 C ATOM 559 NE1 TRP W 557 9.745 6.606 -1.537 1.00 0.00 N ATOM 560 CE2 TRP W 557 8.966 6.504 -0.413 1.00 0.00 C ATOM 561 CE3 TRP W 557 6.624 6.275 0.121 1.00 0.00 C ATOM 562 CZ2 TRP W 557 9.321 6.500 0.933 1.00 0.00 C ATOM 563 CZ3 TRP W 557 6.975 6.271 1.458 1.00 0.00 C ATOM 564 CH2 TRP W 557 8.315 6.383 1.853 1.00 0.00 C ATOM 0 H TRP W 557 6.773 4.035 -4.093 1.00 0.00 H new ATOM 0 HA TRP W 557 5.395 5.074 -1.750 1.00 0.00 H new ATOM 0 HB2 TRP W 557 6.765 6.268 -4.190 1.00 0.00 H new ATOM 0 HB3 TRP W 557 5.857 7.263 -3.070 1.00 0.00 H new ATOM 0 HD1 TRP W 557 9.276 6.626 -3.666 1.00 0.00 H new ATOM 0 HE1 TRP W 557 10.761 6.698 -1.549 1.00 0.00 H new ATOM 0 HE3 TRP W 557 5.589 6.188 -0.176 1.00 0.00 H new ATOM 0 HZ2 TRP W 557 10.353 6.586 1.240 1.00 0.00 H new ATOM 0 HZ3 TRP W 557 6.205 6.180 2.210 1.00 0.00 H new ATOM 0 HH2 TRP W 557 8.559 6.377 2.905 1.00 0.00 H new ATOM 575 N ILE W 558 3.919 4.688 -4.578 1.00 0.00 N ATOM 576 CA ILE W 558 2.656 4.825 -5.284 1.00 0.00 C ATOM 577 C ILE W 558 1.807 3.566 -5.160 1.00 0.00 C ATOM 578 O ILE W 558 2.318 2.448 -5.227 1.00 0.00 O ATOM 579 CB ILE W 558 2.894 5.144 -6.770 1.00 0.00 C ATOM 580 CG1 ILE W 558 3.984 6.217 -6.906 1.00 0.00 C ATOM 581 CG2 ILE W 558 1.597 5.590 -7.434 1.00 0.00 C ATOM 582 CD1 ILE W 558 3.505 7.623 -6.611 1.00 0.00 C ATOM 0 H ILE W 558 4.577 4.040 -5.010 1.00 0.00 H new ATOM 0 HA ILE W 558 2.116 5.651 -4.822 1.00 0.00 H new ATOM 0 HB ILE W 558 3.235 4.242 -7.278 1.00 0.00 H new ATOM 0 HG12 ILE W 558 4.804 5.975 -6.230 1.00 0.00 H new ATOM 0 HG13 ILE W 558 4.385 6.186 -7.919 1.00 0.00 H new ATOM 0 HG21 ILE W 558 1.784 5.812 -8.485 1.00 0.00 H new ATOM 0 HG22 ILE W 558 0.856 4.794 -7.357 1.00 0.00 H new ATOM 0 HG23 ILE W 558 1.222 6.484 -6.936 1.00 0.00 H new ATOM 0 HD11 ILE W 558 4.333 8.322 -6.729 1.00 0.00 H new ATOM 0 HD12 ILE W 558 2.706 7.888 -7.303 1.00 0.00 H new ATOM 0 HD13 ILE W 558 3.131 7.673 -5.588 1.00 0.00 H new ATOM 594 N ASP W 559 0.507 3.760 -4.970 1.00 0.00 N ATOM 595 CA ASP W 559 -0.424 2.647 -4.825 1.00 0.00 C ATOM 596 C ASP W 559 -0.686 1.970 -6.169 1.00 0.00 C ATOM 597 O ASP W 559 -0.794 2.636 -7.198 1.00 0.00 O ATOM 598 CB ASP W 559 -1.743 3.138 -4.226 1.00 0.00 C ATOM 599 CG ASP W 559 -1.536 4.176 -3.141 1.00 0.00 C ATOM 600 OD1 ASP W 559 -0.393 4.303 -2.651 1.00 0.00 O ATOM 601 OD2 ASP W 559 -2.515 4.863 -2.779 1.00 0.00 O ATOM 0 H ASP W 559 0.073 4.681 -4.913 1.00 0.00 H new ATOM 0 HA ASP W 559 0.027 1.916 -4.154 1.00 0.00 H new ATOM 0 HB2 ASP W 559 -2.362 3.562 -5.017 1.00 0.00 H new ATOM 0 HB3 ASP W 559 -2.289 2.290 -3.814 1.00 0.00 H new ATOM 606 N PRO W 560 -0.800 0.629 -6.176 1.00 0.00 N ATOM 607 CA PRO W 560 -1.060 -0.131 -7.390 1.00 0.00 C ATOM 608 C PRO W 560 -2.550 -0.236 -7.697 1.00 0.00 C ATOM 609 O PRO W 560 -2.943 -0.494 -8.834 1.00 0.00 O ATOM 610 CB PRO W 560 -0.478 -1.509 -7.076 1.00 0.00 C ATOM 611 CG PRO W 560 -0.432 -1.617 -5.581 1.00 0.00 C ATOM 612 CD PRO W 560 -0.696 -0.247 -5.002 1.00 0.00 C ATOM 0 HA PRO W 560 -0.621 0.340 -8.270 1.00 0.00 H new ATOM 0 HB2 PRO W 560 -1.096 -2.298 -7.504 1.00 0.00 H new ATOM 0 HB3 PRO W 560 0.519 -1.617 -7.504 1.00 0.00 H new ATOM 0 HG2 PRO W 560 -1.178 -2.329 -5.228 1.00 0.00 H new ATOM 0 HG3 PRO W 560 0.541 -1.986 -5.256 1.00 0.00 H new ATOM 0 HD2 PRO W 560 -1.613 -0.234 -4.413 1.00 0.00 H new ATOM 0 HD3 PRO W 560 0.111 0.068 -4.341 1.00 0.00 H new ATOM 620 N ARG W 561 -3.372 -0.033 -6.674 1.00 0.00 N ATOM 621 CA ARG W 561 -4.818 -0.103 -6.827 1.00 0.00 C ATOM 622 C ARG W 561 -5.285 0.733 -8.016 1.00 0.00 C ATOM 623 O ARG W 561 -6.316 0.446 -8.623 1.00 0.00 O ATOM 624 CB ARG W 561 -5.503 0.377 -5.548 1.00 0.00 C ATOM 625 CG ARG W 561 -5.053 1.757 -5.099 1.00 0.00 C ATOM 626 CD ARG W 561 -6.174 2.512 -4.404 1.00 0.00 C ATOM 627 NE ARG W 561 -5.921 2.673 -2.975 1.00 0.00 N ATOM 628 CZ ARG W 561 -6.493 3.612 -2.227 1.00 0.00 C ATOM 629 NH1 ARG W 561 -7.351 4.465 -2.769 1.00 0.00 N ATOM 630 NH2 ARG W 561 -6.208 3.696 -0.934 1.00 0.00 N ATOM 0 H ARG W 561 -3.059 0.182 -5.727 1.00 0.00 H new ATOM 0 HA ARG W 561 -5.091 -1.142 -7.013 1.00 0.00 H new ATOM 0 HB2 ARG W 561 -6.581 0.389 -5.706 1.00 0.00 H new ATOM 0 HB3 ARG W 561 -5.306 -0.338 -4.749 1.00 0.00 H new ATOM 0 HG2 ARG W 561 -4.204 1.661 -4.422 1.00 0.00 H new ATOM 0 HG3 ARG W 561 -4.710 2.327 -5.962 1.00 0.00 H new ATOM 0 HD2 ARG W 561 -6.290 3.493 -4.864 1.00 0.00 H new ATOM 0 HD3 ARG W 561 -7.114 1.979 -4.548 1.00 0.00 H new ATOM 0 HE ARG W 561 -5.269 2.030 -2.526 1.00 0.00 H new ATOM 0 HH11 ARG W 561 -7.574 4.402 -3.762 1.00 0.00 H new ATOM 0 HH12 ARG W 561 -7.788 5.184 -2.193 1.00 0.00 H new ATOM 0 HH21 ARG W 561 -5.550 3.040 -0.513 1.00 0.00 H new ATOM 0 HH22 ARG W 561 -6.647 4.416 -0.361 1.00 0.00 H new ATOM 644 N ASN W 562 -4.516 1.767 -8.345 1.00 0.00 N ATOM 645 CA ASN W 562 -4.852 2.646 -9.465 1.00 0.00 C ATOM 646 C ASN W 562 -3.617 3.396 -9.958 1.00 0.00 C ATOM 647 O ASN W 562 -3.396 3.521 -11.162 1.00 0.00 O ATOM 648 CB ASN W 562 -5.951 3.648 -9.077 1.00 0.00 C ATOM 649 CG ASN W 562 -6.056 3.878 -7.579 1.00 0.00 C ATOM 650 OD1 ASN W 562 -6.966 3.369 -6.924 1.00 0.00 O ATOM 651 ND2 ASN W 562 -5.126 4.650 -7.029 1.00 0.00 N ATOM 0 H ASN W 562 -3.658 2.018 -7.854 1.00 0.00 H new ATOM 0 HA ASN W 562 -5.228 2.017 -10.272 1.00 0.00 H new ATOM 0 HB2 ASN W 562 -5.755 4.600 -9.570 1.00 0.00 H new ATOM 0 HB3 ASN W 562 -6.910 3.287 -9.450 1.00 0.00 H new ATOM 0 HD21 ASN W 562 -5.149 4.841 -6.027 1.00 0.00 H new ATOM 0 HD22 ASN W 562 -4.389 5.052 -7.608 1.00 0.00 H new ATOM 658 N GLY W 563 -2.815 3.892 -9.020 1.00 0.00 N ATOM 659 CA GLY W 563 -1.614 4.622 -9.385 1.00 0.00 C ATOM 660 C GLY W 563 -1.555 6.002 -8.761 1.00 0.00 C ATOM 661 O GLY W 563 -1.352 6.997 -9.458 1.00 0.00 O ATOM 0 H GLY W 563 -2.975 3.802 -8.017 1.00 0.00 H new ATOM 0 HA2 GLY W 563 -0.739 4.051 -9.076 1.00 0.00 H new ATOM 0 HA3 GLY W 563 -1.567 4.716 -10.470 1.00 0.00 H new ATOM 727 N GLY P 228 13.304 7.270 1.213 1.00 0.00 N ATOM 728 CA GLY P 228 13.118 6.165 2.136 1.00 0.00 C ATOM 729 C GLY P 228 12.528 4.940 1.463 1.00 0.00 C ATOM 730 O GLY P 228 13.167 4.323 0.612 1.00 0.00 O ATOM 0 HA2 GLY P 228 14.077 5.904 2.583 1.00 0.00 H new ATOM 0 HA3 GLY P 228 12.463 6.480 2.948 1.00 0.00 H new ATOM 734 N LEU P 229 11.303 4.590 1.846 1.00 0.00 N ATOM 735 CA LEU P 229 10.620 3.434 1.276 1.00 0.00 C ATOM 736 C LEU P 229 11.262 2.127 1.738 1.00 0.00 C ATOM 737 O LEU P 229 11.975 1.473 0.977 1.00 0.00 O ATOM 738 CB LEU P 229 10.634 3.508 -0.253 1.00 0.00 C ATOM 739 CG LEU P 229 9.711 2.514 -0.960 1.00 0.00 C ATOM 740 CD1 LEU P 229 8.260 2.946 -0.829 1.00 0.00 C ATOM 741 CD2 LEU P 229 10.101 2.380 -2.425 1.00 0.00 C ATOM 0 H LEU P 229 10.763 5.092 2.550 1.00 0.00 H new ATOM 0 HA LEU P 229 9.588 3.451 1.627 1.00 0.00 H new ATOM 0 HB2 LEU P 229 10.354 4.517 -0.555 1.00 0.00 H new ATOM 0 HB3 LEU P 229 11.654 3.343 -0.600 1.00 0.00 H new ATOM 0 HG LEU P 229 9.821 1.540 -0.483 1.00 0.00 H new ATOM 0 HD11 LEU P 229 7.619 2.227 -1.338 1.00 0.00 H new ATOM 0 HD12 LEU P 229 7.988 2.992 0.225 1.00 0.00 H new ATOM 0 HD13 LEU P 229 8.131 3.930 -1.280 1.00 0.00 H new ATOM 0 HD21 LEU P 229 9.435 1.669 -2.915 1.00 0.00 H new ATOM 0 HD22 LEU P 229 10.019 3.351 -2.914 1.00 0.00 H new ATOM 0 HD23 LEU P 229 11.129 2.024 -2.497 1.00 0.00 H new ATOM 753 N PRO P 230 11.013 1.726 2.997 1.00 0.00 N ATOM 754 CA PRO P 230 11.566 0.488 3.558 1.00 0.00 C ATOM 755 C PRO P 230 11.079 -0.745 2.806 1.00 0.00 C ATOM 756 O PRO P 230 9.893 -1.078 2.842 1.00 0.00 O ATOM 757 CB PRO P 230 11.046 0.471 5.001 1.00 0.00 C ATOM 758 CG PRO P 230 10.627 1.874 5.283 1.00 0.00 C ATOM 759 CD PRO P 230 10.173 2.440 3.970 1.00 0.00 C ATOM 0 HA PRO P 230 12.654 0.463 3.490 1.00 0.00 H new ATOM 0 HB2 PRO P 230 10.209 -0.219 5.110 1.00 0.00 H new ATOM 0 HB3 PRO P 230 11.821 0.145 5.695 1.00 0.00 H new ATOM 0 HG2 PRO P 230 9.823 1.901 6.019 1.00 0.00 H new ATOM 0 HG3 PRO P 230 11.454 2.454 5.693 1.00 0.00 H new ATOM 0 HD2 PRO P 230 9.112 2.259 3.797 1.00 0.00 H new ATOM 0 HD3 PRO P 230 10.325 3.518 3.921 1.00 0.00 H new ATOM 767 N SER P 231 11.997 -1.418 2.124 1.00 0.00 N ATOM 768 CA SER P 231 11.659 -2.612 1.360 1.00 0.00 C ATOM 769 C SER P 231 10.995 -3.661 2.245 1.00 0.00 C ATOM 770 O SER P 231 11.092 -3.609 3.471 1.00 0.00 O ATOM 771 CB SER P 231 12.911 -3.197 0.707 1.00 0.00 C ATOM 772 OG SER P 231 13.998 -2.291 0.783 1.00 0.00 O ATOM 0 H SER P 231 12.982 -1.157 2.084 1.00 0.00 H new ATOM 0 HA SER P 231 10.952 -2.323 0.582 1.00 0.00 H new ATOM 0 HB2 SER P 231 13.178 -4.132 1.199 1.00 0.00 H new ATOM 0 HB3 SER P 231 12.704 -3.434 -0.337 1.00 0.00 H new ATOM 0 HG SER P 231 14.787 -2.690 0.360 1.00 0.00 H new