USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 316 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 479 ASN : amide:sc= -1.54 K(o=-4,f=-5.9!) USER MOD Set 1.2: W 481 ASN : amide:sc= -2.45! K(o=-4!,f=-2.2) USER MOD Single : B 617 ASN : amide:sc= -0.973 K(o=-0.97,f=0.83) USER MOD Single : B 618 TYR OH : rot 180:sc= 0 USER MOD Single : B 620 SER OG : rot 180:sc= 0 USER MOD Single : W 469 THR OG1 : rot 180:sc= 0 USER MOD Single : W 470 HIS : no HD1:sc= -3.84 K(o=-3.8,f=-4.8!) USER MOD Single : W 471 THR OG1 : rot 180:sc= 0.0207 USER MOD Single : W 480 HIS : no HD1:sc= -0.279 K(o=-0.28,f=-0.83) USER MOD Single : W 483 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : W 484 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : W 485 THR OG1 : rot 135:sc= 0.8 USER MOD Single : W 486 GLN : amide:sc= -1.5! K(o=-1.5!,f=-0.76) USER MOD ----------------------------------------------------------------- ATOM 126 N PRO W 460 -2.674 -11.518 -7.416 1.00 0.00 N ATOM 127 CA PRO W 460 -2.715 -10.056 -7.325 1.00 0.00 C ATOM 128 C PRO W 460 -2.642 -9.571 -5.884 1.00 0.00 C ATOM 129 O PRO W 460 -3.615 -9.046 -5.341 1.00 0.00 O ATOM 130 CB PRO W 460 -4.068 -9.681 -7.948 1.00 0.00 C ATOM 131 CG PRO W 460 -4.531 -10.905 -8.666 1.00 0.00 C ATOM 132 CD PRO W 460 -3.934 -12.069 -7.931 1.00 0.00 C ATOM 0 HA PRO W 460 -1.865 -9.597 -7.831 1.00 0.00 H new ATOM 0 HB2 PRO W 460 -4.783 -9.382 -7.182 1.00 0.00 H new ATOM 0 HB3 PRO W 460 -3.965 -8.840 -8.633 1.00 0.00 H new ATOM 0 HG2 PRO W 460 -5.619 -10.965 -8.672 1.00 0.00 H new ATOM 0 HG3 PRO W 460 -4.206 -10.893 -9.706 1.00 0.00 H new ATOM 0 HD2 PRO W 460 -4.583 -12.415 -7.126 1.00 0.00 H new ATOM 0 HD3 PRO W 460 -3.764 -12.920 -8.591 1.00 0.00 H new ATOM 140 N LEU W 461 -1.478 -9.745 -5.269 1.00 0.00 N ATOM 141 CA LEU W 461 -1.273 -9.321 -3.891 1.00 0.00 C ATOM 142 C LEU W 461 -2.310 -9.953 -2.968 1.00 0.00 C ATOM 143 O LEU W 461 -3.305 -10.512 -3.429 1.00 0.00 O ATOM 144 CB LEU W 461 -1.341 -7.797 -3.795 1.00 0.00 C ATOM 145 CG LEU W 461 -0.490 -7.047 -4.825 1.00 0.00 C ATOM 146 CD1 LEU W 461 -1.142 -7.085 -6.197 1.00 0.00 C ATOM 147 CD2 LEU W 461 -0.263 -5.610 -4.379 1.00 0.00 C ATOM 0 H LEU W 461 -0.662 -10.177 -5.704 1.00 0.00 H new ATOM 0 HA LEU W 461 -0.285 -9.654 -3.573 1.00 0.00 H new ATOM 0 HB2 LEU W 461 -2.380 -7.486 -3.908 1.00 0.00 H new ATOM 0 HB3 LEU W 461 -1.025 -7.496 -2.796 1.00 0.00 H new ATOM 0 HG LEU W 461 0.477 -7.545 -4.897 1.00 0.00 H new ATOM 0 HD11 LEU W 461 -0.519 -6.546 -6.911 1.00 0.00 H new ATOM 0 HD12 LEU W 461 -1.251 -8.120 -6.520 1.00 0.00 H new ATOM 0 HD13 LEU W 461 -2.125 -6.616 -6.146 1.00 0.00 H new ATOM 0 HD21 LEU W 461 0.343 -5.090 -5.121 1.00 0.00 H new ATOM 0 HD22 LEU W 461 -1.223 -5.105 -4.277 1.00 0.00 H new ATOM 0 HD23 LEU W 461 0.254 -5.604 -3.420 1.00 0.00 H new ATOM 159 N PRO W 462 -2.087 -9.876 -1.646 1.00 0.00 N ATOM 160 CA PRO W 462 -3.001 -10.446 -0.653 1.00 0.00 C ATOM 161 C PRO W 462 -4.319 -9.679 -0.573 1.00 0.00 C ATOM 162 O PRO W 462 -4.474 -8.629 -1.197 1.00 0.00 O ATOM 163 CB PRO W 462 -2.231 -10.325 0.672 1.00 0.00 C ATOM 164 CG PRO W 462 -0.832 -9.961 0.297 1.00 0.00 C ATOM 165 CD PRO W 462 -0.929 -9.235 -1.011 1.00 0.00 C ATOM 0 HA PRO W 462 -3.277 -11.470 -0.903 1.00 0.00 H new ATOM 0 HB2 PRO W 462 -2.674 -9.564 1.314 1.00 0.00 H new ATOM 0 HB3 PRO W 462 -2.256 -11.263 1.226 1.00 0.00 H new ATOM 0 HG2 PRO W 462 -0.375 -9.331 1.060 1.00 0.00 H new ATOM 0 HG3 PRO W 462 -0.209 -10.851 0.204 1.00 0.00 H new ATOM 0 HD2 PRO W 462 -1.084 -8.165 -0.871 1.00 0.00 H new ATOM 0 HD3 PRO W 462 -0.024 -9.351 -1.607 1.00 0.00 H new ATOM 173 N PRO W 463 -5.289 -10.194 0.202 1.00 0.00 N ATOM 174 CA PRO W 463 -6.597 -9.550 0.362 1.00 0.00 C ATOM 175 C PRO W 463 -6.487 -8.184 1.032 1.00 0.00 C ATOM 176 O PRO W 463 -5.786 -8.027 2.031 1.00 0.00 O ATOM 177 CB PRO W 463 -7.374 -10.524 1.255 1.00 0.00 C ATOM 178 CG PRO W 463 -6.329 -11.327 1.951 1.00 0.00 C ATOM 179 CD PRO W 463 -5.186 -11.438 0.983 1.00 0.00 C ATOM 0 HA PRO W 463 -7.078 -9.362 -0.598 1.00 0.00 H new ATOM 0 HB2 PRO W 463 -8.002 -9.990 1.968 1.00 0.00 H new ATOM 0 HB3 PRO W 463 -8.033 -11.161 0.665 1.00 0.00 H new ATOM 0 HG2 PRO W 463 -6.014 -10.842 2.875 1.00 0.00 H new ATOM 0 HG3 PRO W 463 -6.709 -12.312 2.222 1.00 0.00 H new ATOM 0 HD2 PRO W 463 -4.228 -11.513 1.497 1.00 0.00 H new ATOM 0 HD3 PRO W 463 -5.278 -12.320 0.350 1.00 0.00 H new ATOM 187 N GLY W 464 -7.180 -7.197 0.472 1.00 0.00 N ATOM 188 CA GLY W 464 -7.141 -5.856 1.029 1.00 0.00 C ATOM 189 C GLY W 464 -5.919 -5.066 0.586 1.00 0.00 C ATOM 190 O GLY W 464 -5.805 -3.877 0.878 1.00 0.00 O ATOM 0 H GLY W 464 -7.767 -7.301 -0.356 1.00 0.00 H new ATOM 0 HA2 GLY W 464 -8.042 -5.319 0.733 1.00 0.00 H new ATOM 0 HA3 GLY W 464 -7.151 -5.920 2.117 1.00 0.00 H new ATOM 194 N TRP W 465 -5.002 -5.728 -0.118 1.00 0.00 N ATOM 195 CA TRP W 465 -3.785 -5.082 -0.594 1.00 0.00 C ATOM 196 C TRP W 465 -3.970 -4.531 -2.006 1.00 0.00 C ATOM 197 O TRP W 465 -4.911 -4.903 -2.709 1.00 0.00 O ATOM 198 CB TRP W 465 -2.623 -6.072 -0.548 1.00 0.00 C ATOM 199 CG TRP W 465 -2.055 -6.234 0.822 1.00 0.00 C ATOM 200 CD1 TRP W 465 -2.473 -7.095 1.794 1.00 0.00 C ATOM 201 CD2 TRP W 465 -0.962 -5.502 1.373 1.00 0.00 C ATOM 202 NE1 TRP W 465 -1.696 -6.947 2.916 1.00 0.00 N ATOM 203 CE2 TRP W 465 -0.760 -5.973 2.680 1.00 0.00 C ATOM 204 CE3 TRP W 465 -0.131 -4.495 0.881 1.00 0.00 C ATOM 205 CZ2 TRP W 465 0.239 -5.470 3.502 1.00 0.00 C ATOM 206 CZ3 TRP W 465 0.861 -3.994 1.699 1.00 0.00 C ATOM 207 CH2 TRP W 465 1.040 -4.483 2.999 1.00 0.00 C ATOM 0 H TRP W 465 -5.081 -6.713 -0.370 1.00 0.00 H new ATOM 0 HA TRP W 465 -3.560 -4.240 0.061 1.00 0.00 H new ATOM 0 HB2 TRP W 465 -2.963 -7.041 -0.912 1.00 0.00 H new ATOM 0 HB3 TRP W 465 -1.838 -5.735 -1.224 1.00 0.00 H new ATOM 0 HD1 TRP W 465 -3.294 -7.790 1.695 1.00 0.00 H new ATOM 0 HE1 TRP W 465 -1.798 -7.475 3.783 1.00 0.00 H new ATOM 0 HE3 TRP W 465 -0.262 -4.115 -0.121 1.00 0.00 H new ATOM 0 HZ2 TRP W 465 0.379 -5.846 4.505 1.00 0.00 H new ATOM 0 HZ3 TRP W 465 1.509 -3.213 1.331 1.00 0.00 H new ATOM 0 HH2 TRP W 465 1.826 -4.073 3.616 1.00 0.00 H new ATOM 218 N GLU W 466 -3.077 -3.631 -2.410 1.00 0.00 N ATOM 219 CA GLU W 466 -3.154 -3.015 -3.730 1.00 0.00 C ATOM 220 C GLU W 466 -1.769 -2.644 -4.254 1.00 0.00 C ATOM 221 O GLU W 466 -0.900 -2.219 -3.496 1.00 0.00 O ATOM 222 CB GLU W 466 -4.031 -1.762 -3.667 1.00 0.00 C ATOM 223 CG GLU W 466 -5.148 -1.747 -4.698 1.00 0.00 C ATOM 224 CD GLU W 466 -5.487 -0.347 -5.171 1.00 0.00 C ATOM 225 OE1 GLU W 466 -4.607 0.536 -5.094 1.00 0.00 O ATOM 226 OE2 GLU W 466 -6.634 -0.133 -5.618 1.00 0.00 O ATOM 0 H GLU W 466 -2.292 -3.313 -1.842 1.00 0.00 H new ATOM 0 HA GLU W 466 -3.593 -3.741 -4.414 1.00 0.00 H new ATOM 0 HB2 GLU W 466 -4.467 -1.684 -2.671 1.00 0.00 H new ATOM 0 HB3 GLU W 466 -3.404 -0.882 -3.811 1.00 0.00 H new ATOM 0 HG2 GLU W 466 -4.855 -2.355 -5.554 1.00 0.00 H new ATOM 0 HG3 GLU W 466 -6.038 -2.207 -4.270 1.00 0.00 H new ATOM 233 N GLU W 467 -1.576 -2.796 -5.560 1.00 0.00 N ATOM 234 CA GLU W 467 -0.305 -2.462 -6.190 1.00 0.00 C ATOM 235 C GLU W 467 -0.368 -1.071 -6.819 1.00 0.00 C ATOM 236 O GLU W 467 -1.045 -0.869 -7.827 1.00 0.00 O ATOM 237 CB GLU W 467 0.052 -3.502 -7.254 1.00 0.00 C ATOM 238 CG GLU W 467 -0.847 -3.451 -8.479 1.00 0.00 C ATOM 239 CD GLU W 467 -1.238 -4.831 -8.974 1.00 0.00 C ATOM 240 OE1 GLU W 467 -0.395 -5.491 -9.618 1.00 0.00 O ATOM 241 OE2 GLU W 467 -2.385 -5.250 -8.717 1.00 0.00 O ATOM 0 H GLU W 467 -2.285 -3.149 -6.203 1.00 0.00 H new ATOM 0 HA GLU W 467 0.469 -2.464 -5.422 1.00 0.00 H new ATOM 0 HB2 GLU W 467 1.086 -3.351 -7.565 1.00 0.00 H new ATOM 0 HB3 GLU W 467 -0.006 -4.497 -6.812 1.00 0.00 H new ATOM 0 HG2 GLU W 467 -1.748 -2.886 -8.240 1.00 0.00 H new ATOM 0 HG3 GLU W 467 -0.336 -2.914 -9.278 1.00 0.00 H new ATOM 248 N ARG W 468 0.336 -0.114 -6.223 1.00 0.00 N ATOM 249 CA ARG W 468 0.347 1.253 -6.738 1.00 0.00 C ATOM 250 C ARG W 468 1.761 1.680 -7.123 1.00 0.00 C ATOM 251 O ARG W 468 2.724 1.384 -6.416 1.00 0.00 O ATOM 252 CB ARG W 468 -0.230 2.221 -5.703 1.00 0.00 C ATOM 253 CG ARG W 468 -1.652 1.887 -5.282 1.00 0.00 C ATOM 254 CD ARG W 468 -2.621 2.993 -5.668 1.00 0.00 C ATOM 255 NE ARG W 468 -2.441 3.422 -7.053 1.00 0.00 N ATOM 256 CZ ARG W 468 -3.317 4.175 -7.709 1.00 0.00 C ATOM 257 NH1 ARG W 468 -4.429 4.578 -7.110 1.00 0.00 N ATOM 258 NH2 ARG W 468 -3.083 4.526 -8.967 1.00 0.00 N ATOM 0 H ARG W 468 0.904 -0.257 -5.388 1.00 0.00 H new ATOM 0 HA ARG W 468 -0.276 1.280 -7.632 1.00 0.00 H new ATOM 0 HB2 ARG W 468 0.410 2.221 -4.821 1.00 0.00 H new ATOM 0 HB3 ARG W 468 -0.209 3.231 -6.112 1.00 0.00 H new ATOM 0 HG2 ARG W 468 -1.961 0.952 -5.749 1.00 0.00 H new ATOM 0 HG3 ARG W 468 -1.686 1.731 -4.204 1.00 0.00 H new ATOM 0 HD2 ARG W 468 -3.644 2.644 -5.527 1.00 0.00 H new ATOM 0 HD3 ARG W 468 -2.481 3.846 -5.004 1.00 0.00 H new ATOM 0 HE ARG W 468 -1.596 3.127 -7.543 1.00 0.00 H new ATOM 0 HH11 ARG W 468 -4.613 4.310 -6.143 1.00 0.00 H new ATOM 0 HH12 ARG W 468 -5.100 5.156 -7.616 1.00 0.00 H new ATOM 0 HH21 ARG W 468 -2.229 4.218 -9.432 1.00 0.00 H new ATOM 0 HH22 ARG W 468 -3.757 5.104 -9.469 1.00 0.00 H new ATOM 272 N THR W 469 1.876 2.372 -8.253 1.00 0.00 N ATOM 273 CA THR W 469 3.171 2.836 -8.739 1.00 0.00 C ATOM 274 C THR W 469 3.650 4.059 -7.967 1.00 0.00 C ATOM 275 O THR W 469 2.919 5.038 -7.815 1.00 0.00 O ATOM 276 CB THR W 469 3.118 3.182 -10.238 1.00 0.00 C ATOM 277 OG1 THR W 469 4.437 3.476 -10.718 1.00 0.00 O ATOM 278 CG2 THR W 469 2.205 4.372 -10.488 1.00 0.00 C ATOM 0 H THR W 469 1.088 2.624 -8.849 1.00 0.00 H new ATOM 0 HA THR W 469 3.873 2.017 -8.584 1.00 0.00 H new ATOM 0 HB THR W 469 2.719 2.321 -10.774 1.00 0.00 H new ATOM 0 HG1 THR W 469 4.397 3.694 -11.673 1.00 0.00 H new ATOM 0 HG21 THR W 469 2.184 4.597 -11.554 1.00 0.00 H new ATOM 0 HG22 THR W 469 1.197 4.135 -10.147 1.00 0.00 H new ATOM 0 HG23 THR W 469 2.578 5.238 -9.942 1.00 0.00 H new ATOM 286 N HIS W 470 4.886 3.996 -7.486 1.00 0.00 N ATOM 287 CA HIS W 470 5.475 5.098 -6.734 1.00 0.00 C ATOM 288 C HIS W 470 5.929 6.212 -7.672 1.00 0.00 C ATOM 289 O HIS W 470 6.020 6.018 -8.884 1.00 0.00 O ATOM 290 CB HIS W 470 6.659 4.597 -5.905 1.00 0.00 C ATOM 291 CG HIS W 470 7.049 5.521 -4.795 1.00 0.00 C ATOM 292 ND1 HIS W 470 6.354 5.552 -3.611 1.00 0.00 N ATOM 293 CD2 HIS W 470 8.064 6.417 -4.737 1.00 0.00 C ATOM 294 CE1 HIS W 470 6.955 6.460 -2.863 1.00 0.00 C ATOM 295 NE2 HIS W 470 7.997 7.011 -3.502 1.00 0.00 N ATOM 0 H HIS W 470 5.501 3.191 -7.604 1.00 0.00 H new ATOM 0 HA HIS W 470 4.715 5.500 -6.064 1.00 0.00 H new ATOM 0 HB2 HIS W 470 6.410 3.623 -5.484 1.00 0.00 H new ATOM 0 HB3 HIS W 470 7.516 4.451 -6.563 1.00 0.00 H new ATOM 0 HD2 HIS W 470 8.786 6.624 -5.513 1.00 0.00 H new ATOM 0 HE1 HIS W 470 6.646 6.725 -1.863 1.00 0.00 H new ATOM 0 HE2 HIS W 470 8.620 7.733 -3.140 1.00 0.00 H new ATOM 303 N THR W 471 6.218 7.378 -7.103 1.00 0.00 N ATOM 304 CA THR W 471 6.668 8.521 -7.890 1.00 0.00 C ATOM 305 C THR W 471 7.921 8.178 -8.691 1.00 0.00 C ATOM 306 O THR W 471 8.212 8.810 -9.707 1.00 0.00 O ATOM 307 CB THR W 471 6.959 9.738 -6.993 1.00 0.00 C ATOM 308 OG1 THR W 471 5.978 9.827 -5.952 1.00 0.00 O ATOM 309 CG2 THR W 471 6.958 11.025 -7.806 1.00 0.00 C ATOM 0 H THR W 471 6.149 7.556 -6.101 1.00 0.00 H new ATOM 0 HA THR W 471 5.860 8.772 -8.578 1.00 0.00 H new ATOM 0 HB THR W 471 7.947 9.606 -6.552 1.00 0.00 H new ATOM 0 HG1 THR W 471 6.172 10.603 -5.385 1.00 0.00 H new ATOM 0 HG21 THR W 471 7.166 11.870 -7.150 1.00 0.00 H new ATOM 0 HG22 THR W 471 7.725 10.968 -8.578 1.00 0.00 H new ATOM 0 HG23 THR W 471 5.982 11.160 -8.273 1.00 0.00 H new ATOM 317 N ASP W 472 8.659 7.174 -8.227 1.00 0.00 N ATOM 318 CA ASP W 472 9.881 6.745 -8.901 1.00 0.00 C ATOM 319 C ASP W 472 9.593 5.674 -9.954 1.00 0.00 C ATOM 320 O ASP W 472 10.453 5.360 -10.778 1.00 0.00 O ATOM 321 CB ASP W 472 10.888 6.213 -7.880 1.00 0.00 C ATOM 322 CG ASP W 472 11.790 7.304 -7.336 1.00 0.00 C ATOM 323 OD1 ASP W 472 11.841 8.392 -7.947 1.00 0.00 O ATOM 324 OD2 ASP W 472 12.445 7.070 -6.298 1.00 0.00 O ATOM 0 H ASP W 472 8.432 6.642 -7.387 1.00 0.00 H new ATOM 0 HA ASP W 472 10.303 7.613 -9.408 1.00 0.00 H new ATOM 0 HB2 ASP W 472 10.352 5.744 -7.055 1.00 0.00 H new ATOM 0 HB3 ASP W 472 11.498 5.439 -8.345 1.00 0.00 H new ATOM 329 N GLY W 473 8.384 5.114 -9.926 1.00 0.00 N ATOM 330 CA GLY W 473 8.021 4.089 -10.888 1.00 0.00 C ATOM 331 C GLY W 473 7.903 2.712 -10.258 1.00 0.00 C ATOM 332 O GLY W 473 7.287 1.814 -10.831 1.00 0.00 O ATOM 0 H GLY W 473 7.653 5.352 -9.256 1.00 0.00 H new ATOM 0 HA2 GLY W 473 7.072 4.354 -11.355 1.00 0.00 H new ATOM 0 HA3 GLY W 473 8.768 4.059 -11.681 1.00 0.00 H new ATOM 336 N ARG W 474 8.490 2.547 -9.076 1.00 0.00 N ATOM 337 CA ARG W 474 8.440 1.270 -8.371 1.00 0.00 C ATOM 338 C ARG W 474 7.078 1.075 -7.711 1.00 0.00 C ATOM 339 O ARG W 474 6.644 1.900 -6.906 1.00 0.00 O ATOM 340 CB ARG W 474 9.552 1.196 -7.322 1.00 0.00 C ATOM 341 CG ARG W 474 10.949 1.152 -7.920 1.00 0.00 C ATOM 342 CD ARG W 474 11.996 0.809 -6.874 1.00 0.00 C ATOM 343 NE ARG W 474 13.056 -0.038 -7.417 1.00 0.00 N ATOM 344 CZ ARG W 474 14.268 -0.142 -6.879 1.00 0.00 C ATOM 345 NH1 ARG W 474 14.574 0.544 -5.786 1.00 0.00 N ATOM 346 NH2 ARG W 474 15.175 -0.935 -7.432 1.00 0.00 N ATOM 0 H ARG W 474 9.005 3.280 -8.587 1.00 0.00 H new ATOM 0 HA ARG W 474 8.591 0.471 -9.097 1.00 0.00 H new ATOM 0 HB2 ARG W 474 9.475 2.060 -6.661 1.00 0.00 H new ATOM 0 HB3 ARG W 474 9.401 0.309 -6.706 1.00 0.00 H new ATOM 0 HG2 ARG W 474 10.979 0.414 -8.721 1.00 0.00 H new ATOM 0 HG3 ARG W 474 11.184 2.118 -8.368 1.00 0.00 H new ATOM 0 HD2 ARG W 474 12.432 1.728 -6.482 1.00 0.00 H new ATOM 0 HD3 ARG W 474 11.519 0.300 -6.037 1.00 0.00 H new ATOM 0 HE ARG W 474 12.855 -0.581 -8.257 1.00 0.00 H new ATOM 0 HH11 ARG W 474 13.879 1.154 -5.355 1.00 0.00 H new ATOM 0 HH12 ARG W 474 15.504 0.462 -5.376 1.00 0.00 H new ATOM 0 HH21 ARG W 474 14.944 -1.467 -8.271 1.00 0.00 H new ATOM 0 HH22 ARG W 474 16.104 -1.014 -7.018 1.00 0.00 H new ATOM 360 N VAL W 475 6.404 -0.015 -8.065 1.00 0.00 N ATOM 361 CA VAL W 475 5.085 -0.309 -7.515 1.00 0.00 C ATOM 362 C VAL W 475 5.180 -0.911 -6.116 1.00 0.00 C ATOM 363 O VAL W 475 5.644 -2.037 -5.941 1.00 0.00 O ATOM 364 CB VAL W 475 4.308 -1.275 -8.428 1.00 0.00 C ATOM 365 CG1 VAL W 475 5.020 -2.632 -8.495 1.00 0.00 C ATOM 366 CG2 VAL W 475 2.852 -1.387 -7.960 1.00 0.00 C ATOM 0 H VAL W 475 6.749 -0.708 -8.729 1.00 0.00 H new ATOM 0 HA VAL W 475 4.551 0.639 -7.454 1.00 0.00 H new ATOM 0 HB VAL W 475 4.285 -0.882 -9.444 1.00 0.00 H new ATOM 0 HG11 VAL W 475 4.460 -3.305 -9.144 1.00 0.00 H new ATOM 0 HG12 VAL W 475 6.025 -2.496 -8.894 1.00 0.00 H new ATOM 0 HG13 VAL W 475 5.082 -3.060 -7.495 1.00 0.00 H new ATOM 0 HG21 VAL W 475 2.312 -2.073 -8.613 1.00 0.00 H new ATOM 0 HG22 VAL W 475 2.826 -1.764 -6.937 1.00 0.00 H new ATOM 0 HG23 VAL W 475 2.381 -0.404 -7.997 1.00 0.00 H new ATOM 376 N PHE W 476 4.727 -0.150 -5.123 1.00 0.00 N ATOM 377 CA PHE W 476 4.748 -0.603 -3.736 1.00 0.00 C ATOM 378 C PHE W 476 3.443 -1.307 -3.373 1.00 0.00 C ATOM 379 O PHE W 476 2.523 -1.392 -4.187 1.00 0.00 O ATOM 380 CB PHE W 476 4.984 0.576 -2.792 1.00 0.00 C ATOM 381 CG PHE W 476 3.927 1.638 -2.883 1.00 0.00 C ATOM 382 CD1 PHE W 476 2.764 1.542 -2.136 1.00 0.00 C ATOM 383 CD2 PHE W 476 4.096 2.732 -3.717 1.00 0.00 C ATOM 384 CE1 PHE W 476 1.789 2.518 -2.220 1.00 0.00 C ATOM 385 CE2 PHE W 476 3.125 3.709 -3.806 1.00 0.00 C ATOM 386 CZ PHE W 476 1.969 3.603 -3.056 1.00 0.00 C ATOM 0 H PHE W 476 4.340 0.785 -5.254 1.00 0.00 H new ATOM 0 HA PHE W 476 5.567 -1.314 -3.627 1.00 0.00 H new ATOM 0 HB2 PHE W 476 5.030 0.207 -1.767 1.00 0.00 H new ATOM 0 HB3 PHE W 476 5.954 1.020 -3.014 1.00 0.00 H new ATOM 0 HD1 PHE W 476 2.618 0.696 -1.481 1.00 0.00 H new ATOM 0 HD2 PHE W 476 4.998 2.821 -4.304 1.00 0.00 H new ATOM 0 HE1 PHE W 476 0.887 2.432 -1.632 1.00 0.00 H new ATOM 0 HE2 PHE W 476 3.268 4.556 -4.461 1.00 0.00 H new ATOM 0 HZ PHE W 476 1.208 4.367 -3.123 1.00 0.00 H new ATOM 396 N PHE W 477 3.371 -1.803 -2.143 1.00 0.00 N ATOM 397 CA PHE W 477 2.180 -2.495 -1.662 1.00 0.00 C ATOM 398 C PHE W 477 1.426 -1.637 -0.647 1.00 0.00 C ATOM 399 O PHE W 477 2.030 -0.854 0.084 1.00 0.00 O ATOM 400 CB PHE W 477 2.569 -3.830 -1.031 1.00 0.00 C ATOM 401 CG PHE W 477 3.347 -4.727 -1.952 1.00 0.00 C ATOM 402 CD1 PHE W 477 4.683 -4.476 -2.218 1.00 0.00 C ATOM 403 CD2 PHE W 477 2.741 -5.822 -2.548 1.00 0.00 C ATOM 404 CE1 PHE W 477 5.401 -5.300 -3.064 1.00 0.00 C ATOM 405 CE2 PHE W 477 3.455 -6.649 -3.395 1.00 0.00 C ATOM 406 CZ PHE W 477 4.786 -6.388 -3.652 1.00 0.00 C ATOM 0 H PHE W 477 4.125 -1.739 -1.459 1.00 0.00 H new ATOM 0 HA PHE W 477 1.523 -2.679 -2.512 1.00 0.00 H new ATOM 0 HB2 PHE W 477 3.162 -3.640 -0.136 1.00 0.00 H new ATOM 0 HB3 PHE W 477 1.665 -4.348 -0.711 1.00 0.00 H new ATOM 0 HD1 PHE W 477 5.169 -3.627 -1.759 1.00 0.00 H new ATOM 0 HD2 PHE W 477 1.700 -6.031 -2.349 1.00 0.00 H new ATOM 0 HE1 PHE W 477 6.442 -5.093 -3.265 1.00 0.00 H new ATOM 0 HE2 PHE W 477 2.972 -7.498 -3.855 1.00 0.00 H new ATOM 0 HZ PHE W 477 5.346 -7.034 -4.312 1.00 0.00 H new ATOM 416 N ILE W 478 0.104 -1.789 -0.607 1.00 0.00 N ATOM 417 CA ILE W 478 -0.723 -1.023 0.323 1.00 0.00 C ATOM 418 C ILE W 478 -1.943 -1.821 0.765 1.00 0.00 C ATOM 419 O ILE W 478 -2.720 -2.285 -0.062 1.00 0.00 O ATOM 420 CB ILE W 478 -1.195 0.306 -0.312 1.00 0.00 C ATOM 421 CG1 ILE W 478 -2.093 1.093 0.658 1.00 0.00 C ATOM 422 CG2 ILE W 478 -1.917 0.039 -1.621 1.00 0.00 C ATOM 423 CD1 ILE W 478 -2.885 2.221 0.010 1.00 0.00 C ATOM 0 H ILE W 478 -0.416 -2.432 -1.204 1.00 0.00 H new ATOM 0 HA ILE W 478 -0.102 -0.806 1.192 1.00 0.00 H new ATOM 0 HB ILE W 478 -0.316 0.916 -0.521 1.00 0.00 H new ATOM 0 HG12 ILE W 478 -2.790 0.401 1.130 1.00 0.00 H new ATOM 0 HG13 ILE W 478 -1.472 1.511 1.451 1.00 0.00 H new ATOM 0 HG21 ILE W 478 -2.243 0.984 -2.056 1.00 0.00 H new ATOM 0 HG22 ILE W 478 -1.242 -0.465 -2.313 1.00 0.00 H new ATOM 0 HG23 ILE W 478 -2.785 -0.594 -1.435 1.00 0.00 H new ATOM 0 HD11 ILE W 478 -3.490 2.722 0.766 1.00 0.00 H new ATOM 0 HD12 ILE W 478 -2.197 2.938 -0.438 1.00 0.00 H new ATOM 0 HD13 ILE W 478 -3.536 1.812 -0.763 1.00 0.00 H new ATOM 435 N ASN W 479 -2.118 -1.966 2.074 1.00 0.00 N ATOM 436 CA ASN W 479 -3.258 -2.703 2.607 1.00 0.00 C ATOM 437 C ASN W 479 -4.403 -1.752 2.954 1.00 0.00 C ATOM 438 O ASN W 479 -4.175 -0.593 3.301 1.00 0.00 O ATOM 439 CB ASN W 479 -2.840 -3.519 3.835 1.00 0.00 C ATOM 440 CG ASN W 479 -2.653 -2.670 5.078 1.00 0.00 C ATOM 441 OD1 ASN W 479 -2.525 -1.448 4.998 1.00 0.00 O ATOM 442 ND2 ASN W 479 -2.636 -3.317 6.238 1.00 0.00 N ATOM 0 H ASN W 479 -1.489 -1.586 2.782 1.00 0.00 H new ATOM 0 HA ASN W 479 -3.611 -3.392 1.840 1.00 0.00 H new ATOM 0 HB2 ASN W 479 -3.595 -4.280 4.032 1.00 0.00 H new ATOM 0 HB3 ASN W 479 -1.909 -4.042 3.616 1.00 0.00 H new ATOM 0 HD21 ASN W 479 -2.513 -2.800 7.109 1.00 0.00 H new ATOM 0 HD22 ASN W 479 -2.746 -4.331 6.258 1.00 0.00 H new ATOM 449 N HIS W 480 -5.633 -2.245 2.842 1.00 0.00 N ATOM 450 CA HIS W 480 -6.810 -1.432 3.130 1.00 0.00 C ATOM 451 C HIS W 480 -7.462 -1.812 4.462 1.00 0.00 C ATOM 452 O HIS W 480 -8.451 -1.199 4.866 1.00 0.00 O ATOM 453 CB HIS W 480 -7.828 -1.569 1.996 1.00 0.00 C ATOM 454 CG HIS W 480 -7.264 -1.251 0.647 1.00 0.00 C ATOM 455 ND1 HIS W 480 -7.796 -1.791 -0.498 1.00 0.00 N ATOM 456 CD2 HIS W 480 -6.221 -0.450 0.316 1.00 0.00 C ATOM 457 CE1 HIS W 480 -7.072 -1.312 -1.495 1.00 0.00 C ATOM 458 NE2 HIS W 480 -6.105 -0.496 -1.050 1.00 0.00 N ATOM 0 H HIS W 480 -5.840 -3.201 2.554 1.00 0.00 H new ATOM 0 HA HIS W 480 -6.481 -0.396 3.209 1.00 0.00 H new ATOM 0 HB2 HIS W 480 -8.216 -2.587 1.988 1.00 0.00 H new ATOM 0 HB3 HIS W 480 -8.672 -0.908 2.194 1.00 0.00 H new ATOM 0 HD2 HIS W 480 -5.601 0.115 0.997 1.00 0.00 H new ATOM 0 HE1 HIS W 480 -7.238 -1.548 -2.536 1.00 0.00 H new ATOM 0 HE2 HIS W 480 -5.416 -0.004 -1.618 1.00 0.00 H new ATOM 466 N ASN W 481 -6.916 -2.817 5.144 1.00 0.00 N ATOM 467 CA ASN W 481 -7.467 -3.248 6.424 1.00 0.00 C ATOM 468 C ASN W 481 -7.328 -2.148 7.469 1.00 0.00 C ATOM 469 O ASN W 481 -8.274 -1.842 8.195 1.00 0.00 O ATOM 470 CB ASN W 481 -6.768 -4.517 6.917 1.00 0.00 C ATOM 471 CG ASN W 481 -6.422 -5.469 5.790 1.00 0.00 C ATOM 472 OD1 ASN W 481 -7.233 -6.308 5.398 1.00 0.00 O ATOM 473 ND2 ASN W 481 -5.209 -5.343 5.266 1.00 0.00 N ATOM 0 H ASN W 481 -6.099 -3.343 4.834 1.00 0.00 H new ATOM 0 HA ASN W 481 -8.525 -3.463 6.275 1.00 0.00 H new ATOM 0 HB2 ASN W 481 -5.856 -4.242 7.448 1.00 0.00 H new ATOM 0 HB3 ASN W 481 -7.412 -5.027 7.633 1.00 0.00 H new ATOM 0 HD21 ASN W 481 -4.916 -5.957 4.506 1.00 0.00 H new ATOM 0 HD22 ASN W 481 -4.570 -4.633 5.623 1.00 0.00 H new ATOM 480 N ILE W 482 -6.141 -1.555 7.538 1.00 0.00 N ATOM 481 CA ILE W 482 -5.872 -0.488 8.491 1.00 0.00 C ATOM 482 C ILE W 482 -5.261 0.724 7.798 1.00 0.00 C ATOM 483 O ILE W 482 -4.561 1.522 8.422 1.00 0.00 O ATOM 484 CB ILE W 482 -4.923 -0.958 9.609 1.00 0.00 C ATOM 485 CG1 ILE W 482 -3.762 -1.758 9.017 1.00 0.00 C ATOM 486 CG2 ILE W 482 -5.681 -1.790 10.633 1.00 0.00 C ATOM 487 CD1 ILE W 482 -2.816 -2.313 10.061 1.00 0.00 C ATOM 0 H ILE W 482 -5.349 -1.797 6.943 1.00 0.00 H new ATOM 0 HA ILE W 482 -6.829 -0.209 8.932 1.00 0.00 H new ATOM 0 HB ILE W 482 -4.516 -0.082 10.113 1.00 0.00 H new ATOM 0 HG12 ILE W 482 -4.163 -2.582 8.427 1.00 0.00 H new ATOM 0 HG13 ILE W 482 -3.202 -1.119 8.334 1.00 0.00 H new ATOM 0 HG21 ILE W 482 -4.996 -2.115 11.417 1.00 0.00 H new ATOM 0 HG22 ILE W 482 -6.477 -1.189 11.073 1.00 0.00 H new ATOM 0 HG23 ILE W 482 -6.113 -2.663 10.144 1.00 0.00 H new ATOM 0 HD11 ILE W 482 -2.017 -2.869 9.570 1.00 0.00 H new ATOM 0 HD12 ILE W 482 -2.387 -1.492 10.636 1.00 0.00 H new ATOM 0 HD13 ILE W 482 -3.362 -2.978 10.730 1.00 0.00 H new ATOM 499 N LYS W 483 -5.535 0.859 6.502 1.00 0.00 N ATOM 500 CA LYS W 483 -5.017 1.976 5.720 1.00 0.00 C ATOM 501 C LYS W 483 -3.525 2.180 5.969 1.00 0.00 C ATOM 502 O LYS W 483 -3.125 3.064 6.726 1.00 0.00 O ATOM 503 CB LYS W 483 -5.786 3.252 6.062 1.00 0.00 C ATOM 504 CG LYS W 483 -7.296 3.082 6.008 1.00 0.00 C ATOM 505 CD LYS W 483 -7.818 2.324 7.219 1.00 0.00 C ATOM 506 CE LYS W 483 -9.287 2.623 7.471 1.00 0.00 C ATOM 507 NZ LYS W 483 -10.176 1.799 6.607 1.00 0.00 N ATOM 0 H LYS W 483 -6.114 0.207 5.972 1.00 0.00 H new ATOM 0 HA LYS W 483 -5.154 1.744 4.664 1.00 0.00 H new ATOM 0 HB2 LYS W 483 -5.501 3.582 7.061 1.00 0.00 H new ATOM 0 HB3 LYS W 483 -5.492 4.041 5.370 1.00 0.00 H new ATOM 0 HG2 LYS W 483 -7.771 4.062 5.959 1.00 0.00 H new ATOM 0 HG3 LYS W 483 -7.570 2.548 5.098 1.00 0.00 H new ATOM 0 HD2 LYS W 483 -7.685 1.253 7.065 1.00 0.00 H new ATOM 0 HD3 LYS W 483 -7.234 2.595 8.099 1.00 0.00 H new ATOM 0 HE2 LYS W 483 -9.522 2.434 8.519 1.00 0.00 H new ATOM 0 HE3 LYS W 483 -9.479 3.680 7.287 1.00 0.00 H new ATOM 0 HZ1 LYS W 483 -11.169 2.032 6.809 1.00 0.00 H new ATOM 0 HZ2 LYS W 483 -9.970 1.998 5.607 1.00 0.00 H new ATOM 0 HZ3 LYS W 483 -10.011 0.791 6.801 1.00 0.00 H new ATOM 521 N LYS W 484 -2.709 1.350 5.328 1.00 0.00 N ATOM 522 CA LYS W 484 -1.262 1.432 5.477 1.00 0.00 C ATOM 523 C LYS W 484 -0.557 0.950 4.213 1.00 0.00 C ATOM 524 O LYS W 484 -1.160 0.294 3.364 1.00 0.00 O ATOM 525 CB LYS W 484 -0.808 0.598 6.676 1.00 0.00 C ATOM 526 CG LYS W 484 0.118 1.344 7.623 1.00 0.00 C ATOM 527 CD LYS W 484 -0.131 0.950 9.069 1.00 0.00 C ATOM 528 CE LYS W 484 1.110 0.345 9.704 1.00 0.00 C ATOM 529 NZ LYS W 484 1.292 0.799 11.110 1.00 0.00 N ATOM 0 H LYS W 484 -3.026 0.612 4.700 1.00 0.00 H new ATOM 0 HA LYS W 484 -0.996 2.476 5.644 1.00 0.00 H new ATOM 0 HB2 LYS W 484 -1.686 0.264 7.229 1.00 0.00 H new ATOM 0 HB3 LYS W 484 -0.300 -0.296 6.314 1.00 0.00 H new ATOM 0 HG2 LYS W 484 1.155 1.134 7.361 1.00 0.00 H new ATOM 0 HG3 LYS W 484 -0.029 2.418 7.507 1.00 0.00 H new ATOM 0 HD2 LYS W 484 -0.441 1.827 9.638 1.00 0.00 H new ATOM 0 HD3 LYS W 484 -0.951 0.233 9.116 1.00 0.00 H new ATOM 0 HE2 LYS W 484 1.037 -0.742 9.680 1.00 0.00 H new ATOM 0 HE3 LYS W 484 1.988 0.618 9.118 1.00 0.00 H new ATOM 0 HZ1 LYS W 484 2.149 0.364 11.507 1.00 0.00 H new ATOM 0 HZ2 LYS W 484 1.388 1.834 11.131 1.00 0.00 H new ATOM 0 HZ3 LYS W 484 0.466 0.516 11.676 1.00 0.00 H new ATOM 543 N THR W 485 0.725 1.281 4.094 1.00 0.00 N ATOM 544 CA THR W 485 1.516 0.883 2.935 1.00 0.00 C ATOM 545 C THR W 485 2.955 0.579 3.341 1.00 0.00 C ATOM 546 O THR W 485 3.387 0.940 4.436 1.00 0.00 O ATOM 547 CB THR W 485 1.522 1.981 1.856 1.00 0.00 C ATOM 548 OG1 THR W 485 2.577 1.740 0.918 1.00 0.00 O ATOM 549 CG2 THR W 485 1.699 3.355 2.484 1.00 0.00 C ATOM 0 H THR W 485 1.239 1.825 4.787 1.00 0.00 H new ATOM 0 HA THR W 485 1.054 -0.015 2.524 1.00 0.00 H new ATOM 0 HB THR W 485 0.563 1.956 1.338 1.00 0.00 H new ATOM 0 HG1 THR W 485 2.239 1.865 0.007 1.00 0.00 H new ATOM 0 HG21 THR W 485 1.700 4.115 1.702 1.00 0.00 H new ATOM 0 HG22 THR W 485 0.879 3.547 3.176 1.00 0.00 H new ATOM 0 HG23 THR W 485 2.645 3.389 3.024 1.00 0.00 H new ATOM 557 N GLN W 486 3.694 -0.088 2.460 1.00 0.00 N ATOM 558 CA GLN W 486 5.080 -0.438 2.744 1.00 0.00 C ATOM 559 C GLN W 486 5.855 -0.710 1.457 1.00 0.00 C ATOM 560 O GLN W 486 5.294 -1.184 0.469 1.00 0.00 O ATOM 561 CB GLN W 486 5.125 -1.671 3.641 1.00 0.00 C ATOM 562 CG GLN W 486 4.122 -2.733 3.238 1.00 0.00 C ATOM 563 CD GLN W 486 4.463 -4.096 3.796 1.00 0.00 C ATOM 564 OE1 GLN W 486 3.934 -4.511 4.827 1.00 0.00 O ATOM 565 NE2 GLN W 486 5.353 -4.801 3.113 1.00 0.00 N ATOM 0 H GLN W 486 3.358 -0.396 1.548 1.00 0.00 H new ATOM 0 HA GLN W 486 5.548 0.405 3.252 1.00 0.00 H new ATOM 0 HB2 GLN W 486 6.128 -2.097 3.614 1.00 0.00 H new ATOM 0 HB3 GLN W 486 4.934 -1.371 4.671 1.00 0.00 H new ATOM 0 HG2 GLN W 486 3.130 -2.441 3.583 1.00 0.00 H new ATOM 0 HG3 GLN W 486 4.077 -2.791 2.150 1.00 0.00 H new ATOM 0 HE21 GLN W 486 5.765 -4.416 2.263 1.00 0.00 H new ATOM 0 HE22 GLN W 486 5.626 -5.729 3.437 1.00 0.00 H new ATOM 574 N TRP W 487 7.149 -0.406 1.481 1.00 0.00 N ATOM 575 CA TRP W 487 8.009 -0.615 0.321 1.00 0.00 C ATOM 576 C TRP W 487 8.277 -2.102 0.101 1.00 0.00 C ATOM 577 O TRP W 487 8.296 -2.579 -1.033 1.00 0.00 O ATOM 578 CB TRP W 487 9.333 0.129 0.504 1.00 0.00 C ATOM 579 CG TRP W 487 9.351 1.481 -0.141 1.00 0.00 C ATOM 580 CD1 TRP W 487 9.595 2.677 0.470 1.00 0.00 C ATOM 581 CD2 TRP W 487 9.115 1.775 -1.522 1.00 0.00 C ATOM 582 NE1 TRP W 487 9.526 3.697 -0.447 1.00 0.00 N ATOM 583 CE2 TRP W 487 9.233 3.169 -1.677 1.00 0.00 C ATOM 584 CE3 TRP W 487 8.816 0.994 -2.642 1.00 0.00 C ATOM 585 CZ2 TRP W 487 9.061 3.798 -2.908 1.00 0.00 C ATOM 586 CZ3 TRP W 487 8.647 1.620 -3.863 1.00 0.00 C ATOM 587 CH2 TRP W 487 8.770 3.009 -3.988 1.00 0.00 C ATOM 0 H TRP W 487 7.626 -0.013 2.293 1.00 0.00 H new ATOM 0 HA TRP W 487 7.495 -0.223 -0.556 1.00 0.00 H new ATOM 0 HB2 TRP W 487 9.534 0.240 1.569 1.00 0.00 H new ATOM 0 HB3 TRP W 487 10.140 -0.474 0.089 1.00 0.00 H new ATOM 0 HD1 TRP W 487 9.811 2.803 1.521 1.00 0.00 H new ATOM 0 HE1 TRP W 487 9.669 4.687 -0.245 1.00 0.00 H new ATOM 0 HE3 TRP W 487 8.719 -0.078 -2.555 1.00 0.00 H new ATOM 0 HZ2 TRP W 487 9.154 4.869 -3.007 1.00 0.00 H new ATOM 0 HZ3 TRP W 487 8.416 1.027 -4.736 1.00 0.00 H new ATOM 0 HH2 TRP W 487 8.632 3.467 -4.956 1.00 0.00 H new ATOM 598 N GLU W 488 8.489 -2.828 1.195 1.00 0.00 N ATOM 599 CA GLU W 488 8.762 -4.259 1.125 1.00 0.00 C ATOM 600 C GLU W 488 7.595 -5.012 0.493 1.00 0.00 C ATOM 601 O GLU W 488 6.537 -4.438 0.238 1.00 0.00 O ATOM 602 CB GLU W 488 9.045 -4.813 2.522 1.00 0.00 C ATOM 603 CG GLU W 488 10.512 -5.122 2.770 1.00 0.00 C ATOM 604 CD GLU W 488 10.770 -6.603 2.962 1.00 0.00 C ATOM 605 OE1 GLU W 488 10.356 -7.149 4.006 1.00 0.00 O ATOM 606 OE2 GLU W 488 11.388 -7.218 2.066 1.00 0.00 O ATOM 0 H GLU W 488 8.477 -2.448 2.141 1.00 0.00 H new ATOM 0 HA GLU W 488 9.641 -4.403 0.497 1.00 0.00 H new ATOM 0 HB2 GLU W 488 8.704 -4.092 3.265 1.00 0.00 H new ATOM 0 HB3 GLU W 488 8.461 -5.722 2.668 1.00 0.00 H new ATOM 0 HG2 GLU W 488 11.103 -4.760 1.929 1.00 0.00 H new ATOM 0 HG3 GLU W 488 10.849 -4.580 3.654 1.00 0.00 H new ATOM 613 N ASP W 489 7.800 -6.302 0.241 1.00 0.00 N ATOM 614 CA ASP W 489 6.767 -7.139 -0.363 1.00 0.00 C ATOM 615 C ASP W 489 6.179 -8.101 0.667 1.00 0.00 C ATOM 616 O ASP W 489 6.814 -9.091 1.034 1.00 0.00 O ATOM 617 CB ASP W 489 7.345 -7.932 -1.538 1.00 0.00 C ATOM 618 CG ASP W 489 8.352 -7.133 -2.343 1.00 0.00 C ATOM 619 OD1 ASP W 489 9.401 -6.759 -1.777 1.00 0.00 O ATOM 620 OD2 ASP W 489 8.091 -6.882 -3.538 1.00 0.00 O ATOM 0 H ASP W 489 8.672 -6.791 0.446 1.00 0.00 H new ATOM 0 HA ASP W 489 5.973 -6.487 -0.727 1.00 0.00 H new ATOM 0 HB2 ASP W 489 7.823 -8.836 -1.161 1.00 0.00 H new ATOM 0 HB3 ASP W 489 6.533 -8.249 -2.192 1.00 0.00 H new ATOM 625 N PRO W 490 4.953 -7.828 1.152 1.00 0.00 N ATOM 626 CA PRO W 490 4.292 -8.683 2.145 1.00 0.00 C ATOM 627 C PRO W 490 3.940 -10.057 1.583 1.00 0.00 C ATOM 628 O PRO W 490 4.033 -11.066 2.281 1.00 0.00 O ATOM 629 CB PRO W 490 3.021 -7.905 2.501 1.00 0.00 C ATOM 630 CG PRO W 490 2.766 -7.031 1.323 1.00 0.00 C ATOM 631 CD PRO W 490 4.119 -6.674 0.775 1.00 0.00 C ATOM 0 HA PRO W 490 4.935 -8.883 3.002 1.00 0.00 H new ATOM 0 HB2 PRO W 490 2.183 -8.578 2.682 1.00 0.00 H new ATOM 0 HB3 PRO W 490 3.159 -7.316 3.408 1.00 0.00 H new ATOM 0 HG2 PRO W 490 2.166 -7.549 0.575 1.00 0.00 H new ATOM 0 HG3 PRO W 490 2.213 -6.137 1.612 1.00 0.00 H new ATOM 0 HD2 PRO W 490 4.091 -6.534 -0.306 1.00 0.00 H new ATOM 0 HD3 PRO W 490 4.496 -5.747 1.207 1.00 0.00 H new ATOM 639 N ARG W 491 3.532 -10.086 0.319 1.00 0.00 N ATOM 640 CA ARG W 491 3.162 -11.336 -0.337 1.00 0.00 C ATOM 641 C ARG W 491 4.397 -12.162 -0.686 1.00 0.00 C ATOM 642 O ARG W 491 4.318 -13.381 -0.835 1.00 0.00 O ATOM 643 CB ARG W 491 2.351 -11.050 -1.602 1.00 0.00 C ATOM 644 CG ARG W 491 2.996 -10.020 -2.517 1.00 0.00 C ATOM 645 CD ARG W 491 2.619 -10.254 -3.972 1.00 0.00 C ATOM 646 NE ARG W 491 2.803 -11.646 -4.367 1.00 0.00 N ATOM 647 CZ ARG W 491 3.994 -12.214 -4.530 1.00 0.00 C ATOM 648 NH1 ARG W 491 5.100 -11.508 -4.338 1.00 0.00 N ATOM 649 NH2 ARG W 491 4.079 -13.488 -4.886 1.00 0.00 N ATOM 0 H ARG W 491 3.449 -9.259 -0.272 1.00 0.00 H new ATOM 0 HA ARG W 491 2.551 -11.912 0.358 1.00 0.00 H new ATOM 0 HB2 ARG W 491 2.214 -11.980 -2.154 1.00 0.00 H new ATOM 0 HB3 ARG W 491 1.359 -10.700 -1.317 1.00 0.00 H new ATOM 0 HG2 ARG W 491 2.686 -9.019 -2.216 1.00 0.00 H new ATOM 0 HG3 ARG W 491 4.080 -10.064 -2.409 1.00 0.00 H new ATOM 0 HD2 ARG W 491 1.579 -9.967 -4.128 1.00 0.00 H new ATOM 0 HD3 ARG W 491 3.225 -9.612 -4.611 1.00 0.00 H new ATOM 0 HE ARG W 491 1.972 -12.215 -4.527 1.00 0.00 H new ATOM 0 HH11 ARG W 491 5.038 -10.527 -4.065 1.00 0.00 H new ATOM 0 HH12 ARG W 491 6.013 -11.946 -4.464 1.00 0.00 H new ATOM 0 HH21 ARG W 491 3.230 -14.034 -5.035 1.00 0.00 H new ATOM 0 HH22 ARG W 491 4.993 -13.923 -5.011 1.00 0.00 H new ATOM 900 N PRO B 614 7.029 4.894 4.706 1.00 0.00 N ATOM 901 CA PRO B 614 6.475 4.120 3.590 1.00 0.00 C ATOM 902 C PRO B 614 5.914 5.013 2.485 1.00 0.00 C ATOM 903 O PRO B 614 5.745 6.218 2.676 1.00 0.00 O ATOM 904 CB PRO B 614 5.356 3.311 4.245 1.00 0.00 C ATOM 905 CG PRO B 614 4.931 4.135 5.410 1.00 0.00 C ATOM 906 CD PRO B 614 6.177 4.815 5.908 1.00 0.00 C ATOM 0 HA PRO B 614 7.233 3.508 3.101 1.00 0.00 H new ATOM 0 HB2 PRO B 614 4.530 3.145 3.554 1.00 0.00 H new ATOM 0 HB3 PRO B 614 5.709 2.329 4.561 1.00 0.00 H new ATOM 0 HG2 PRO B 614 4.177 4.866 5.118 1.00 0.00 H new ATOM 0 HG3 PRO B 614 4.488 3.513 6.188 1.00 0.00 H new ATOM 0 HD2 PRO B 614 5.961 5.804 6.312 1.00 0.00 H new ATOM 0 HD3 PRO B 614 6.656 4.243 6.703 1.00 0.00 H new ATOM 914 N PRO B 615 5.617 4.431 1.311 1.00 0.00 N ATOM 915 CA PRO B 615 5.073 5.180 0.173 1.00 0.00 C ATOM 916 C PRO B 615 3.859 6.022 0.555 1.00 0.00 C ATOM 917 O PRO B 615 3.509 6.127 1.731 1.00 0.00 O ATOM 918 CB PRO B 615 4.674 4.083 -0.815 1.00 0.00 C ATOM 919 CG PRO B 615 5.566 2.936 -0.488 1.00 0.00 C ATOM 920 CD PRO B 615 5.790 2.999 0.999 1.00 0.00 C ATOM 0 HA PRO B 615 5.795 5.892 -0.227 1.00 0.00 H new ATOM 0 HB2 PRO B 615 3.624 3.812 -0.703 1.00 0.00 H new ATOM 0 HB3 PRO B 615 4.811 4.410 -1.846 1.00 0.00 H new ATOM 0 HG2 PRO B 615 5.107 1.990 -0.774 1.00 0.00 H new ATOM 0 HG3 PRO B 615 6.510 3.008 -1.029 1.00 0.00 H new ATOM 0 HD2 PRO B 615 5.074 2.381 1.540 1.00 0.00 H new ATOM 0 HD3 PRO B 615 6.785 2.646 1.271 1.00 0.00 H new ATOM 928 N PRO B 616 3.196 6.638 -0.442 1.00 0.00 N ATOM 929 CA PRO B 616 2.014 7.478 -0.209 1.00 0.00 C ATOM 930 C PRO B 616 0.954 6.774 0.632 1.00 0.00 C ATOM 931 O PRO B 616 0.446 5.718 0.255 1.00 0.00 O ATOM 932 CB PRO B 616 1.485 7.744 -1.620 1.00 0.00 C ATOM 933 CG PRO B 616 2.680 7.623 -2.499 1.00 0.00 C ATOM 934 CD PRO B 616 3.548 6.566 -1.872 1.00 0.00 C ATOM 0 HA PRO B 616 2.262 8.382 0.348 1.00 0.00 H new ATOM 0 HB2 PRO B 616 0.715 7.024 -1.897 1.00 0.00 H new ATOM 0 HB3 PRO B 616 1.037 8.735 -1.695 1.00 0.00 H new ATOM 0 HG2 PRO B 616 2.393 7.342 -3.512 1.00 0.00 H new ATOM 0 HG3 PRO B 616 3.210 8.573 -2.570 1.00 0.00 H new ATOM 0 HD2 PRO B 616 3.343 5.579 -2.287 1.00 0.00 H new ATOM 0 HD3 PRO B 616 4.607 6.767 -2.036 1.00 0.00 H new ATOM 942 N ASN B 617 0.622 7.371 1.772 1.00 0.00 N ATOM 943 CA ASN B 617 -0.381 6.811 2.669 1.00 0.00 C ATOM 944 C ASN B 617 -1.734 6.702 1.972 1.00 0.00 C ATOM 945 O ASN B 617 -2.037 7.470 1.057 1.00 0.00 O ATOM 946 CB ASN B 617 -0.509 7.669 3.927 1.00 0.00 C ATOM 947 CG ASN B 617 -0.506 6.839 5.196 1.00 0.00 C ATOM 948 OD1 ASN B 617 -1.366 7.001 6.061 1.00 0.00 O ATOM 949 ND2 ASN B 617 0.467 5.941 5.311 1.00 0.00 N ATOM 0 H ASN B 617 1.035 8.245 2.097 1.00 0.00 H new ATOM 0 HA ASN B 617 -0.058 5.810 2.954 1.00 0.00 H new ATOM 0 HB2 ASN B 617 0.314 8.383 3.961 1.00 0.00 H new ATOM 0 HB3 ASN B 617 -1.432 8.247 3.877 1.00 0.00 H new ATOM 0 HD21 ASN B 617 0.522 5.352 6.142 1.00 0.00 H new ATOM 0 HD22 ASN B 617 1.159 5.841 4.568 1.00 0.00 H new ATOM 956 N TYR B 618 -2.546 5.745 2.411 1.00 0.00 N ATOM 957 CA TYR B 618 -3.867 5.538 1.828 1.00 0.00 C ATOM 958 C TYR B 618 -4.742 6.771 2.025 1.00 0.00 C ATOM 959 O TYR B 618 -5.560 7.107 1.168 1.00 0.00 O ATOM 960 CB TYR B 618 -4.535 4.314 2.458 1.00 0.00 C ATOM 961 CG TYR B 618 -5.931 4.044 1.939 1.00 0.00 C ATOM 962 CD1 TYR B 618 -6.136 3.604 0.638 1.00 0.00 C ATOM 963 CD2 TYR B 618 -7.042 4.223 2.754 1.00 0.00 C ATOM 964 CE1 TYR B 618 -7.409 3.351 0.162 1.00 0.00 C ATOM 965 CE2 TYR B 618 -8.317 3.973 2.286 1.00 0.00 C ATOM 966 CZ TYR B 618 -8.495 3.537 0.991 1.00 0.00 C ATOM 967 OH TYR B 618 -9.763 3.285 0.522 1.00 0.00 O ATOM 0 H TYR B 618 -2.313 5.102 3.167 1.00 0.00 H new ATOM 0 HA TYR B 618 -3.748 5.367 0.758 1.00 0.00 H new ATOM 0 HB2 TYR B 618 -3.913 3.438 2.274 1.00 0.00 H new ATOM 0 HB3 TYR B 618 -4.580 4.452 3.538 1.00 0.00 H new ATOM 0 HD1 TYR B 618 -5.287 3.457 -0.013 1.00 0.00 H new ATOM 0 HD2 TYR B 618 -6.906 4.563 3.770 1.00 0.00 H new ATOM 0 HE1 TYR B 618 -7.552 3.010 -0.853 1.00 0.00 H new ATOM 0 HE2 TYR B 618 -9.170 4.118 2.932 1.00 0.00 H new ATOM 0 HH TYR B 618 -10.416 3.464 1.231 1.00 0.00 H new ATOM 977 N ASP B 619 -4.560 7.444 3.155 1.00 0.00 N ATOM 978 CA ASP B 619 -5.328 8.645 3.462 1.00 0.00 C ATOM 979 C ASP B 619 -4.985 9.769 2.488 1.00 0.00 C ATOM 980 O ASP B 619 -5.804 10.652 2.230 1.00 0.00 O ATOM 981 CB ASP B 619 -5.059 9.095 4.899 1.00 0.00 C ATOM 982 CG ASP B 619 -3.594 9.400 5.145 1.00 0.00 C ATOM 983 OD1 ASP B 619 -2.997 10.142 4.337 1.00 0.00 O ATOM 984 OD2 ASP B 619 -3.043 8.894 6.146 1.00 0.00 O ATOM 0 H ASP B 619 -3.887 7.179 3.874 1.00 0.00 H new ATOM 0 HA ASP B 619 -6.387 8.409 3.358 1.00 0.00 H new ATOM 0 HB2 ASP B 619 -5.653 9.982 5.116 1.00 0.00 H new ATOM 0 HB3 ASP B 619 -5.386 8.316 5.588 1.00 0.00 H new ATOM 989 N SER B 620 -3.770 9.727 1.949 1.00 0.00 N ATOM 990 CA SER B 620 -3.316 10.739 1.002 1.00 0.00 C ATOM 991 C SER B 620 -3.544 10.285 -0.437 1.00 0.00 C ATOM 992 O SER B 620 -3.629 11.106 -1.350 1.00 0.00 O ATOM 993 CB SER B 620 -1.833 11.046 1.221 1.00 0.00 C ATOM 994 OG SER B 620 -1.616 12.439 1.362 1.00 0.00 O ATOM 0 H SER B 620 -3.082 9.002 2.152 1.00 0.00 H new ATOM 0 HA SER B 620 -3.898 11.644 1.174 1.00 0.00 H new ATOM 0 HB2 SER B 620 -1.479 10.528 2.112 1.00 0.00 H new ATOM 0 HB3 SER B 620 -1.252 10.668 0.380 1.00 0.00 H new ATOM 0 HG SER B 620 -0.661 12.609 1.503 1.00 0.00 H new ATOM 1000 N LEU B 621 -3.642 8.972 -0.633 1.00 0.00 N ATOM 1001 CA LEU B 621 -3.860 8.414 -1.963 1.00 0.00 C ATOM 1002 C LEU B 621 -5.290 8.670 -2.430 1.00 0.00 C ATOM 1003 O LEU B 621 -5.996 9.458 -1.767 1.00 0.00 O ATOM 1004 CB LEU B 621 -3.574 6.910 -1.963 1.00 0.00 C ATOM 1005 CG LEU B 621 -2.139 6.523 -2.327 1.00 0.00 C ATOM 1006 CD1 LEU B 621 -1.911 5.037 -2.093 1.00 0.00 C ATOM 1007 CD2 LEU B 621 -1.840 6.889 -3.773 1.00 0.00 C ATOM 1008 OXT LEU B 621 -5.691 8.081 -3.456 1.00 0.00 O ATOM 0 H LEU B 621 -3.574 8.277 0.111 1.00 0.00 H new ATOM 0 HA LEU B 621 -3.175 8.906 -2.653 1.00 0.00 H new ATOM 0 HB2 LEU B 621 -3.801 6.512 -0.974 1.00 0.00 H new ATOM 0 HB3 LEU B 621 -4.254 6.426 -2.665 1.00 0.00 H new ATOM 0 HG LEU B 621 -1.458 7.080 -1.683 1.00 0.00 H new ATOM 0 HD11 LEU B 621 -0.885 4.780 -2.357 1.00 0.00 H new ATOM 0 HD12 LEU B 621 -2.084 4.803 -1.043 1.00 0.00 H new ATOM 0 HD13 LEU B 621 -2.600 4.461 -2.711 1.00 0.00 H new ATOM 0 HD21 LEU B 621 -0.815 6.607 -4.015 1.00 0.00 H new ATOM 0 HD22 LEU B 621 -2.528 6.359 -4.432 1.00 0.00 H new ATOM 0 HD23 LEU B 621 -1.962 7.964 -3.909 1.00 0.00 H new