USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=7 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= -1.58 K(o=-2,f=-5.9!) USER MOD Set 1.2: W 481 ASN :FLIP amide:sc= -0.445 F(o=-3.7,f=-2) USER MOD Single : B 617 ASN : amide:sc= -1.39 K(o=-1.4,f=-3.8!) 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 30:sc= 0.118 USER MOD Single : W 470 HIS : no HD1:sc= -4.2 X(o=-4.2,f=-4.5!) USER MOD Single : W 471 THR OG1 : rot 180:sc= 0.0183 USER MOD Single : W 480 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : W 483 LYS NZ :NH3+ 153:sc= -0.135 (180deg=-1.04) USER MOD Single : W 484 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : W 485 THR OG1 : rot 153:sc= 0.0439 USER MOD Single : W 486 GLN : amide:sc= -0.0132 K(o=-0.013,f=-0.53) USER MOD ----------------------------------------------------------------- ATOM 126 N PRO W 460 -2.593 -11.310 -7.697 1.00 0.00 N ATOM 127 CA PRO W 460 -2.722 -9.859 -7.520 1.00 0.00 C ATOM 128 C PRO W 460 -2.629 -9.444 -6.053 1.00 0.00 C ATOM 129 O PRO W 460 -3.575 -8.889 -5.493 1.00 0.00 O ATOM 130 CB PRO W 460 -4.119 -9.540 -8.075 1.00 0.00 C ATOM 131 CG PRO W 460 -4.517 -10.745 -8.861 1.00 0.00 C ATOM 132 CD PRO W 460 -3.835 -11.909 -8.207 1.00 0.00 C ATOM 0 HA PRO W 460 -1.920 -9.321 -8.025 1.00 0.00 H new ATOM 0 HB2 PRO W 460 -4.827 -9.345 -7.269 1.00 0.00 H new ATOM 0 HB3 PRO W 460 -4.098 -8.650 -8.704 1.00 0.00 H new ATOM 0 HG2 PRO W 460 -5.599 -10.874 -8.856 1.00 0.00 H new ATOM 0 HG3 PRO W 460 -4.212 -10.649 -9.903 1.00 0.00 H new ATOM 0 HD2 PRO W 460 -4.439 -12.334 -7.405 1.00 0.00 H new ATOM 0 HD3 PRO W 460 -3.636 -12.712 -8.916 1.00 0.00 H new ATOM 140 N LEU W 461 -1.485 -9.720 -5.436 1.00 0.00 N ATOM 141 CA LEU W 461 -1.270 -9.380 -4.035 1.00 0.00 C ATOM 142 C LEU W 461 -2.298 -10.075 -3.146 1.00 0.00 C ATOM 143 O LEU W 461 -3.269 -10.649 -3.636 1.00 0.00 O ATOM 144 CB LEU W 461 -1.347 -7.864 -3.836 1.00 0.00 C ATOM 145 CG LEU W 461 -0.618 -7.032 -4.894 1.00 0.00 C ATOM 146 CD1 LEU W 461 -1.019 -5.569 -4.789 1.00 0.00 C ATOM 147 CD2 LEU W 461 0.889 -7.185 -4.752 1.00 0.00 C ATOM 0 H LEU W 461 -0.692 -10.179 -5.885 1.00 0.00 H new ATOM 0 HA LEU W 461 -0.276 -9.724 -3.751 1.00 0.00 H new ATOM 0 HB2 LEU W 461 -2.396 -7.568 -3.823 1.00 0.00 H new ATOM 0 HB3 LEU W 461 -0.934 -7.620 -2.857 1.00 0.00 H new ATOM 0 HG LEU W 461 -0.907 -7.399 -5.879 1.00 0.00 H new ATOM 0 HD11 LEU W 461 -0.492 -4.992 -5.548 1.00 0.00 H new ATOM 0 HD12 LEU W 461 -2.094 -5.474 -4.943 1.00 0.00 H new ATOM 0 HD13 LEU W 461 -0.759 -5.191 -3.800 1.00 0.00 H new ATOM 0 HD21 LEU W 461 1.389 -6.586 -5.513 1.00 0.00 H new ATOM 0 HD22 LEU W 461 1.198 -6.846 -3.763 1.00 0.00 H new ATOM 0 HD23 LEU W 461 1.162 -8.233 -4.878 1.00 0.00 H new ATOM 159 N PRO W 462 -2.096 -10.030 -1.818 1.00 0.00 N ATOM 160 CA PRO W 462 -3.006 -10.658 -0.855 1.00 0.00 C ATOM 161 C PRO W 462 -4.340 -9.921 -0.761 1.00 0.00 C ATOM 162 O PRO W 462 -4.526 -8.879 -1.390 1.00 0.00 O ATOM 163 CB PRO W 462 -2.252 -10.568 0.482 1.00 0.00 C ATOM 164 CG PRO W 462 -0.864 -10.133 0.140 1.00 0.00 C ATOM 165 CD PRO W 462 -0.969 -9.371 -1.148 1.00 0.00 C ATOM 0 HA PRO W 462 -3.256 -11.679 -1.144 1.00 0.00 H new ATOM 0 HB2 PRO W 462 -2.731 -9.855 1.153 1.00 0.00 H new ATOM 0 HB3 PRO W 462 -2.245 -11.531 0.992 1.00 0.00 H new ATOM 0 HG2 PRO W 462 -0.447 -9.508 0.929 1.00 0.00 H new ATOM 0 HG3 PRO W 462 -0.203 -10.992 0.031 1.00 0.00 H new ATOM 0 HD2 PRO W 462 -1.162 -8.312 -0.978 1.00 0.00 H new ATOM 0 HD3 PRO W 462 -0.053 -9.438 -1.735 1.00 0.00 H new ATOM 173 N PRO W 463 -5.289 -10.452 0.030 1.00 0.00 N ATOM 174 CA PRO W 463 -6.607 -9.833 0.202 1.00 0.00 C ATOM 175 C PRO W 463 -6.519 -8.483 0.906 1.00 0.00 C ATOM 176 O PRO W 463 -5.858 -8.351 1.936 1.00 0.00 O ATOM 177 CB PRO W 463 -7.371 -10.841 1.066 1.00 0.00 C ATOM 178 CG PRO W 463 -6.315 -11.625 1.768 1.00 0.00 C ATOM 179 CD PRO W 463 -5.150 -11.689 0.820 1.00 0.00 C ATOM 0 HA PRO W 463 -7.089 -9.628 -0.754 1.00 0.00 H new ATOM 0 HB2 PRO W 463 -8.026 -10.336 1.776 1.00 0.00 H new ATOM 0 HB3 PRO W 463 -8.002 -11.487 0.455 1.00 0.00 H new ATOM 0 HG2 PRO W 463 -6.030 -11.146 2.705 1.00 0.00 H new ATOM 0 HG3 PRO W 463 -6.671 -12.625 2.017 1.00 0.00 H new ATOM 0 HD2 PRO W 463 -4.199 -11.722 1.352 1.00 0.00 H new ATOM 0 HD3 PRO W 463 -5.193 -12.577 0.189 1.00 0.00 H new ATOM 187 N GLY W 464 -7.185 -7.479 0.342 1.00 0.00 N ATOM 188 CA GLY W 464 -7.160 -6.153 0.931 1.00 0.00 C ATOM 189 C GLY W 464 -5.953 -5.338 0.494 1.00 0.00 C ATOM 190 O GLY W 464 -5.875 -4.142 0.769 1.00 0.00 O ATOM 0 H GLY W 464 -7.740 -7.560 -0.510 1.00 0.00 H new ATOM 0 HA2 GLY W 464 -8.071 -5.621 0.656 1.00 0.00 H new ATOM 0 HA3 GLY W 464 -7.158 -6.243 2.017 1.00 0.00 H new ATOM 194 N TRP W 465 -5.007 -5.988 -0.183 1.00 0.00 N ATOM 195 CA TRP W 465 -3.801 -5.316 -0.652 1.00 0.00 C ATOM 196 C TRP W 465 -3.996 -4.764 -2.061 1.00 0.00 C ATOM 197 O TRP W 465 -4.922 -5.157 -2.769 1.00 0.00 O ATOM 198 CB TRP W 465 -2.621 -6.288 -0.616 1.00 0.00 C ATOM 199 CG TRP W 465 -2.043 -6.455 0.748 1.00 0.00 C ATOM 200 CD1 TRP W 465 -2.433 -7.343 1.707 1.00 0.00 C ATOM 201 CD2 TRP W 465 -0.966 -5.705 1.306 1.00 0.00 C ATOM 202 NE1 TRP W 465 -1.654 -7.195 2.827 1.00 0.00 N ATOM 203 CE2 TRP W 465 -0.746 -6.194 2.605 1.00 0.00 C ATOM 204 CE3 TRP W 465 -0.161 -4.667 0.830 1.00 0.00 C ATOM 205 CZ2 TRP W 465 0.244 -5.680 3.432 1.00 0.00 C ATOM 206 CZ3 TRP W 465 0.821 -4.156 1.654 1.00 0.00 C ATOM 207 CH2 TRP W 465 1.018 -4.664 2.943 1.00 0.00 C ATOM 0 H TRP W 465 -5.055 -6.979 -0.418 1.00 0.00 H new ATOM 0 HA TRP W 465 -3.591 -4.475 0.010 1.00 0.00 H new ATOM 0 HB2 TRP W 465 -2.947 -7.260 -0.988 1.00 0.00 H new ATOM 0 HB3 TRP W 465 -1.844 -5.932 -1.292 1.00 0.00 H new ATOM 0 HD1 TRP W 465 -3.236 -8.057 1.601 1.00 0.00 H new ATOM 0 HE1 TRP W 465 -1.738 -7.741 3.684 1.00 0.00 H new ATOM 0 HE3 TRP W 465 -0.305 -4.272 -0.165 1.00 0.00 H new ATOM 0 HZ2 TRP W 465 0.398 -6.069 4.428 1.00 0.00 H new ATOM 0 HZ3 TRP W 465 1.447 -3.351 1.298 1.00 0.00 H new ATOM 0 HH2 TRP W 465 1.796 -4.246 3.564 1.00 0.00 H new ATOM 218 N GLU W 466 -3.123 -3.842 -2.454 1.00 0.00 N ATOM 219 CA GLU W 466 -3.204 -3.223 -3.771 1.00 0.00 C ATOM 220 C GLU W 466 -1.827 -2.796 -4.268 1.00 0.00 C ATOM 221 O GLU W 466 -0.983 -2.354 -3.489 1.00 0.00 O ATOM 222 CB GLU W 466 -4.134 -2.009 -3.721 1.00 0.00 C ATOM 223 CG GLU W 466 -5.411 -2.186 -4.526 1.00 0.00 C ATOM 224 CD GLU W 466 -5.477 -1.262 -5.727 1.00 0.00 C ATOM 225 OE1 GLU W 466 -5.468 -0.029 -5.528 1.00 0.00 O ATOM 226 OE2 GLU W 466 -5.538 -1.771 -6.865 1.00 0.00 O ATOM 0 H GLU W 466 -2.351 -3.507 -1.878 1.00 0.00 H new ATOM 0 HA GLU W 466 -3.603 -3.962 -4.466 1.00 0.00 H new ATOM 0 HB2 GLU W 466 -4.395 -1.804 -2.683 1.00 0.00 H new ATOM 0 HB3 GLU W 466 -3.598 -1.136 -4.093 1.00 0.00 H new ATOM 0 HG2 GLU W 466 -5.483 -3.220 -4.864 1.00 0.00 H new ATOM 0 HG3 GLU W 466 -6.271 -2.000 -3.882 1.00 0.00 H new ATOM 233 N GLU W 467 -1.611 -2.922 -5.571 1.00 0.00 N ATOM 234 CA GLU W 467 -0.341 -2.537 -6.175 1.00 0.00 C ATOM 235 C GLU W 467 -0.411 -1.109 -6.710 1.00 0.00 C ATOM 236 O GLU W 467 -0.989 -0.860 -7.768 1.00 0.00 O ATOM 237 CB GLU W 467 0.021 -3.506 -7.303 1.00 0.00 C ATOM 238 CG GLU W 467 -0.920 -3.433 -8.493 1.00 0.00 C ATOM 239 CD GLU W 467 -1.280 -4.801 -9.037 1.00 0.00 C ATOM 240 OE1 GLU W 467 -0.353 -5.592 -9.314 1.00 0.00 O ATOM 241 OE2 GLU W 467 -2.488 -5.082 -9.188 1.00 0.00 O ATOM 0 H GLU W 467 -2.298 -3.288 -6.230 1.00 0.00 H new ATOM 0 HA GLU W 467 0.433 -2.581 -5.409 1.00 0.00 H new ATOM 0 HB2 GLU W 467 1.036 -3.295 -7.640 1.00 0.00 H new ATOM 0 HB3 GLU W 467 0.020 -4.523 -6.911 1.00 0.00 H new ATOM 0 HG2 GLU W 467 -1.831 -2.912 -8.199 1.00 0.00 H new ATOM 0 HG3 GLU W 467 -0.456 -2.843 -9.283 1.00 0.00 H new ATOM 248 N ARG W 468 0.177 -0.173 -5.973 1.00 0.00 N ATOM 249 CA ARG W 468 0.177 1.230 -6.375 1.00 0.00 C ATOM 250 C ARG W 468 1.541 1.638 -6.921 1.00 0.00 C ATOM 251 O ARG W 468 2.570 1.125 -6.487 1.00 0.00 O ATOM 252 CB ARG W 468 -0.201 2.123 -5.193 1.00 0.00 C ATOM 253 CG ARG W 468 -1.595 2.718 -5.295 1.00 0.00 C ATOM 254 CD ARG W 468 -1.606 3.966 -6.162 1.00 0.00 C ATOM 255 NE ARG W 468 -2.225 3.725 -7.462 1.00 0.00 N ATOM 256 CZ ARG W 468 -2.544 4.692 -8.316 1.00 0.00 C ATOM 257 NH1 ARG W 468 -2.304 5.958 -8.005 1.00 0.00 N ATOM 258 NH2 ARG W 468 -3.103 4.394 -9.479 1.00 0.00 N ATOM 0 H ARG W 468 0.660 -0.360 -5.094 1.00 0.00 H new ATOM 0 HA ARG W 468 -0.564 1.355 -7.165 1.00 0.00 H new ATOM 0 HB2 ARG W 468 -0.131 1.542 -4.274 1.00 0.00 H new ATOM 0 HB3 ARG W 468 0.525 2.933 -5.115 1.00 0.00 H new ATOM 0 HG2 ARG W 468 -2.278 1.978 -5.712 1.00 0.00 H new ATOM 0 HG3 ARG W 468 -1.961 2.963 -4.298 1.00 0.00 H new ATOM 0 HD2 ARG W 468 -2.145 4.761 -5.646 1.00 0.00 H new ATOM 0 HD3 ARG W 468 -0.584 4.316 -6.307 1.00 0.00 H new ATOM 0 HE ARG W 468 -2.424 2.761 -7.730 1.00 0.00 H new ATOM 0 HH11 ARG W 468 -1.874 6.191 -7.110 1.00 0.00 H new ATOM 0 HH12 ARG W 468 -2.549 6.700 -8.661 1.00 0.00 H new ATOM 0 HH21 ARG W 468 -3.290 3.421 -9.721 1.00 0.00 H new ATOM 0 HH22 ARG W 468 -3.347 5.138 -10.133 1.00 0.00 H new ATOM 272 N THR W 469 1.539 2.561 -7.879 1.00 0.00 N ATOM 273 CA THR W 469 2.778 3.034 -8.490 1.00 0.00 C ATOM 274 C THR W 469 3.352 4.233 -7.740 1.00 0.00 C ATOM 275 O THR W 469 2.669 5.238 -7.539 1.00 0.00 O ATOM 276 CB THR W 469 2.561 3.423 -9.964 1.00 0.00 C ATOM 277 OG1 THR W 469 1.474 4.350 -10.073 1.00 0.00 O ATOM 278 CG2 THR W 469 2.270 2.192 -10.811 1.00 0.00 C ATOM 0 H THR W 469 0.694 2.996 -8.249 1.00 0.00 H new ATOM 0 HA THR W 469 3.487 2.208 -8.435 1.00 0.00 H new ATOM 0 HB THR W 469 3.475 3.891 -10.331 1.00 0.00 H new ATOM 0 HG1 THR W 469 1.421 4.889 -9.256 1.00 0.00 H new ATOM 0 HG21 THR W 469 2.120 2.491 -11.848 1.00 0.00 H new ATOM 0 HG22 THR W 469 3.111 1.501 -10.750 1.00 0.00 H new ATOM 0 HG23 THR W 469 1.370 1.701 -10.442 1.00 0.00 H new ATOM 286 N HIS W 470 4.614 4.120 -7.334 1.00 0.00 N ATOM 287 CA HIS W 470 5.287 5.194 -6.612 1.00 0.00 C ATOM 288 C HIS W 470 5.750 6.290 -7.568 1.00 0.00 C ATOM 289 O HIS W 470 5.853 6.072 -8.775 1.00 0.00 O ATOM 290 CB HIS W 470 6.485 4.642 -5.834 1.00 0.00 C ATOM 291 CG HIS W 470 6.965 5.554 -4.748 1.00 0.00 C ATOM 292 ND1 HIS W 470 6.257 5.713 -3.581 1.00 0.00 N ATOM 293 CD2 HIS W 470 8.076 6.327 -4.702 1.00 0.00 C ATOM 294 CE1 HIS W 470 6.947 6.572 -2.855 1.00 0.00 C ATOM 295 NE2 HIS W 470 8.058 6.973 -3.492 1.00 0.00 N ATOM 0 H HIS W 470 5.191 3.294 -7.493 1.00 0.00 H new ATOM 0 HA HIS W 470 4.573 5.627 -5.911 1.00 0.00 H new ATOM 0 HB2 HIS W 470 6.212 3.682 -5.397 1.00 0.00 H new ATOM 0 HB3 HIS W 470 7.304 4.455 -6.529 1.00 0.00 H new ATOM 0 HD2 HIS W 470 8.830 6.417 -5.470 1.00 0.00 H new ATOM 0 HE1 HIS W 470 6.654 6.910 -1.872 1.00 0.00 H new ATOM 0 HE2 HIS W 470 8.755 7.631 -3.144 1.00 0.00 H new ATOM 303 N THR W 471 6.029 7.468 -7.018 1.00 0.00 N ATOM 304 CA THR W 471 6.482 8.599 -7.819 1.00 0.00 C ATOM 305 C THR W 471 7.755 8.263 -8.592 1.00 0.00 C ATOM 306 O THR W 471 8.064 8.896 -9.602 1.00 0.00 O ATOM 307 CB THR W 471 6.745 9.838 -6.941 1.00 0.00 C ATOM 308 OG1 THR W 471 5.733 9.951 -5.933 1.00 0.00 O ATOM 309 CG2 THR W 471 6.770 11.105 -7.783 1.00 0.00 C ATOM 0 H THR W 471 5.949 7.664 -6.020 1.00 0.00 H new ATOM 0 HA THR W 471 5.682 8.820 -8.526 1.00 0.00 H new ATOM 0 HB THR W 471 7.719 9.716 -6.466 1.00 0.00 H new ATOM 0 HG1 THR W 471 5.910 10.740 -5.379 1.00 0.00 H new ATOM 0 HG21 THR W 471 6.957 11.965 -7.140 1.00 0.00 H new ATOM 0 HG22 THR W 471 7.561 11.030 -8.529 1.00 0.00 H new ATOM 0 HG23 THR W 471 5.810 11.228 -8.284 1.00 0.00 H new ATOM 317 N ASP W 472 8.492 7.267 -8.110 1.00 0.00 N ATOM 318 CA ASP W 472 9.735 6.853 -8.756 1.00 0.00 C ATOM 319 C ASP W 472 9.488 5.784 -9.820 1.00 0.00 C ATOM 320 O ASP W 472 10.368 5.492 -10.630 1.00 0.00 O ATOM 321 CB ASP W 472 10.721 6.326 -7.711 1.00 0.00 C ATOM 322 CG ASP W 472 11.771 7.354 -7.339 1.00 0.00 C ATOM 323 OD1 ASP W 472 12.485 7.828 -8.248 1.00 0.00 O ATOM 324 OD2 ASP W 472 11.879 7.686 -6.140 1.00 0.00 O ATOM 0 H ASP W 472 8.251 6.732 -7.276 1.00 0.00 H new ATOM 0 HA ASP W 472 10.159 7.728 -9.249 1.00 0.00 H new ATOM 0 HB2 ASP W 472 10.174 6.029 -6.816 1.00 0.00 H new ATOM 0 HB3 ASP W 472 11.212 5.432 -8.096 1.00 0.00 H new ATOM 329 N GLY W 473 8.292 5.201 -9.818 1.00 0.00 N ATOM 330 CA GLY W 473 7.967 4.174 -10.790 1.00 0.00 C ATOM 331 C GLY W 473 7.861 2.795 -10.166 1.00 0.00 C ATOM 332 O GLY W 473 7.266 1.889 -10.750 1.00 0.00 O ATOM 0 H GLY W 473 7.544 5.422 -9.161 1.00 0.00 H new ATOM 0 HA2 GLY W 473 7.023 4.423 -11.275 1.00 0.00 H new ATOM 0 HA3 GLY W 473 8.731 4.160 -11.567 1.00 0.00 H new ATOM 336 N ARG W 474 8.429 2.636 -8.974 1.00 0.00 N ATOM 337 CA ARG W 474 8.384 1.361 -8.271 1.00 0.00 C ATOM 338 C ARG W 474 7.016 1.154 -7.632 1.00 0.00 C ATOM 339 O ARG W 474 6.563 1.976 -6.835 1.00 0.00 O ATOM 340 CB ARG W 474 9.474 1.301 -7.201 1.00 0.00 C ATOM 341 CG ARG W 474 10.885 1.304 -7.768 1.00 0.00 C ATOM 342 CD ARG W 474 11.757 2.343 -7.087 1.00 0.00 C ATOM 343 NE ARG W 474 13.175 2.001 -7.163 1.00 0.00 N ATOM 344 CZ ARG W 474 14.103 2.534 -6.375 1.00 0.00 C ATOM 345 NH1 ARG W 474 13.763 3.431 -5.460 1.00 0.00 N ATOM 346 NH2 ARG W 474 15.371 2.171 -6.504 1.00 0.00 N ATOM 0 H ARG W 474 8.925 3.375 -8.476 1.00 0.00 H new ATOM 0 HA ARG W 474 8.559 0.565 -8.995 1.00 0.00 H new ATOM 0 HB2 ARG W 474 9.359 2.152 -6.530 1.00 0.00 H new ATOM 0 HB3 ARG W 474 9.334 0.401 -6.602 1.00 0.00 H new ATOM 0 HG2 ARG W 474 11.330 0.317 -7.644 1.00 0.00 H new ATOM 0 HG3 ARG W 474 10.847 1.505 -8.839 1.00 0.00 H new ATOM 0 HD2 ARG W 474 11.593 3.315 -7.552 1.00 0.00 H new ATOM 0 HD3 ARG W 474 11.462 2.436 -6.042 1.00 0.00 H new ATOM 0 HE ARG W 474 13.469 1.316 -7.859 1.00 0.00 H new ATOM 0 HH11 ARG W 474 12.788 3.713 -5.360 1.00 0.00 H new ATOM 0 HH12 ARG W 474 14.477 3.839 -4.856 1.00 0.00 H new ATOM 0 HH21 ARG W 474 15.635 1.482 -7.208 1.00 0.00 H new ATOM 0 HH22 ARG W 474 16.083 2.580 -5.899 1.00 0.00 H new ATOM 360 N VAL W 475 6.357 0.059 -7.992 1.00 0.00 N ATOM 361 CA VAL W 475 5.037 -0.241 -7.457 1.00 0.00 C ATOM 362 C VAL W 475 5.122 -0.842 -6.058 1.00 0.00 C ATOM 363 O VAL W 475 5.592 -1.966 -5.878 1.00 0.00 O ATOM 364 CB VAL W 475 4.269 -1.208 -8.376 1.00 0.00 C ATOM 365 CG1 VAL W 475 4.962 -2.576 -8.405 1.00 0.00 C ATOM 366 CG2 VAL W 475 2.800 -1.288 -7.941 1.00 0.00 C ATOM 0 H VAL W 475 6.715 -0.633 -8.650 1.00 0.00 H new ATOM 0 HA VAL W 475 4.499 0.706 -7.402 1.00 0.00 H new ATOM 0 HB VAL W 475 4.277 -0.833 -9.399 1.00 0.00 H new ATOM 0 HG11 VAL W 475 4.409 -3.250 -9.059 1.00 0.00 H new ATOM 0 HG12 VAL W 475 5.979 -2.461 -8.780 1.00 0.00 H new ATOM 0 HG13 VAL W 475 4.991 -2.990 -7.397 1.00 0.00 H new ATOM 0 HG21 VAL W 475 2.263 -1.974 -8.596 1.00 0.00 H new ATOM 0 HG22 VAL W 475 2.744 -1.648 -6.914 1.00 0.00 H new ATOM 0 HG23 VAL W 475 2.348 -0.298 -8.003 1.00 0.00 H new ATOM 376 N PHE W 476 4.658 -0.085 -5.069 1.00 0.00 N ATOM 377 CA PHE W 476 4.669 -0.534 -3.681 1.00 0.00 C ATOM 378 C PHE W 476 3.376 -1.270 -3.334 1.00 0.00 C ATOM 379 O PHE W 476 2.463 -1.357 -4.154 1.00 0.00 O ATOM 380 CB PHE W 476 4.859 0.658 -2.743 1.00 0.00 C ATOM 381 CG PHE W 476 3.753 1.667 -2.827 1.00 0.00 C ATOM 382 CD1 PHE W 476 3.807 2.700 -3.750 1.00 0.00 C ATOM 383 CD2 PHE W 476 2.657 1.584 -1.983 1.00 0.00 C ATOM 384 CE1 PHE W 476 2.788 3.630 -3.829 1.00 0.00 C ATOM 385 CE2 PHE W 476 1.636 2.511 -2.058 1.00 0.00 C ATOM 386 CZ PHE W 476 1.700 3.535 -2.982 1.00 0.00 C ATOM 0 H PHE W 476 4.268 0.848 -5.204 1.00 0.00 H new ATOM 0 HA PHE W 476 5.502 -1.226 -3.555 1.00 0.00 H new ATOM 0 HB2 PHE W 476 4.932 0.295 -1.718 1.00 0.00 H new ATOM 0 HB3 PHE W 476 5.805 1.147 -2.977 1.00 0.00 H new ATOM 0 HD1 PHE W 476 4.655 2.779 -4.415 1.00 0.00 H new ATOM 0 HD2 PHE W 476 2.601 0.785 -1.258 1.00 0.00 H new ATOM 0 HE1 PHE W 476 2.842 4.430 -4.552 1.00 0.00 H new ATOM 0 HE2 PHE W 476 0.788 2.435 -1.394 1.00 0.00 H new ATOM 0 HZ PHE W 476 0.902 4.260 -3.043 1.00 0.00 H new ATOM 396 N PHE W 477 3.305 -1.794 -2.113 1.00 0.00 N ATOM 397 CA PHE W 477 2.119 -2.515 -1.657 1.00 0.00 C ATOM 398 C PHE W 477 1.329 -1.683 -0.649 1.00 0.00 C ATOM 399 O PHE W 477 1.898 -0.874 0.084 1.00 0.00 O ATOM 400 CB PHE W 477 2.519 -3.851 -1.029 1.00 0.00 C ATOM 401 CG PHE W 477 3.403 -4.690 -1.907 1.00 0.00 C ATOM 402 CD1 PHE W 477 4.743 -4.377 -2.065 1.00 0.00 C ATOM 403 CD2 PHE W 477 2.893 -5.791 -2.576 1.00 0.00 C ATOM 404 CE1 PHE W 477 5.559 -5.146 -2.873 1.00 0.00 C ATOM 405 CE2 PHE W 477 3.704 -6.565 -3.385 1.00 0.00 C ATOM 406 CZ PHE W 477 5.039 -6.242 -3.534 1.00 0.00 C ATOM 0 H PHE W 477 4.053 -1.733 -1.422 1.00 0.00 H new ATOM 0 HA PHE W 477 1.484 -2.703 -2.523 1.00 0.00 H new ATOM 0 HB2 PHE W 477 3.033 -3.660 -0.087 1.00 0.00 H new ATOM 0 HB3 PHE W 477 1.617 -4.415 -0.791 1.00 0.00 H new ATOM 0 HD1 PHE W 477 5.155 -3.522 -1.551 1.00 0.00 H new ATOM 0 HD2 PHE W 477 1.850 -6.047 -2.464 1.00 0.00 H new ATOM 0 HE1 PHE W 477 6.602 -4.890 -2.988 1.00 0.00 H new ATOM 0 HE2 PHE W 477 3.294 -7.421 -3.900 1.00 0.00 H new ATOM 0 HZ PHE W 477 5.675 -6.845 -4.166 1.00 0.00 H new ATOM 416 N ILE W 478 0.013 -1.888 -0.613 1.00 0.00 N ATOM 417 CA ILE W 478 -0.849 -1.154 0.312 1.00 0.00 C ATOM 418 C ILE W 478 -2.048 -1.995 0.735 1.00 0.00 C ATOM 419 O ILE W 478 -2.814 -2.459 -0.105 1.00 0.00 O ATOM 420 CB ILE W 478 -1.362 0.164 -0.317 1.00 0.00 C ATOM 421 CG1 ILE W 478 -2.102 1.018 0.726 1.00 0.00 C ATOM 422 CG2 ILE W 478 -2.267 -0.131 -1.503 1.00 0.00 C ATOM 423 CD1 ILE W 478 -2.895 2.178 0.136 1.00 0.00 C ATOM 0 H ILE W 478 -0.478 -2.553 -1.211 1.00 0.00 H new ATOM 0 HA ILE W 478 -0.242 -0.922 1.187 1.00 0.00 H new ATOM 0 HB ILE W 478 -0.500 0.731 -0.669 1.00 0.00 H new ATOM 0 HG12 ILE W 478 -2.781 0.377 1.288 1.00 0.00 H new ATOM 0 HG13 ILE W 478 -1.376 1.413 1.436 1.00 0.00 H new ATOM 0 HG21 ILE W 478 -2.619 0.806 -1.934 1.00 0.00 H new ATOM 0 HG22 ILE W 478 -1.710 -0.690 -2.255 1.00 0.00 H new ATOM 0 HG23 ILE W 478 -3.121 -0.721 -1.171 1.00 0.00 H new ATOM 0 HD11 ILE W 478 -3.386 2.729 0.938 1.00 0.00 H new ATOM 0 HD12 ILE W 478 -2.220 2.844 -0.401 1.00 0.00 H new ATOM 0 HD13 ILE W 478 -3.647 1.792 -0.552 1.00 0.00 H new ATOM 435 N ASN W 479 -2.214 -2.181 2.039 1.00 0.00 N ATOM 436 CA ASN W 479 -3.331 -2.962 2.556 1.00 0.00 C ATOM 437 C ASN W 479 -4.495 -2.054 2.950 1.00 0.00 C ATOM 438 O ASN W 479 -4.295 -0.899 3.324 1.00 0.00 O ATOM 439 CB ASN W 479 -2.878 -3.813 3.749 1.00 0.00 C ATOM 440 CG ASN W 479 -2.729 -3.014 5.031 1.00 0.00 C ATOM 441 OD1 ASN W 479 -2.670 -1.784 5.007 1.00 0.00 O ATOM 442 ND2 ASN W 479 -2.667 -3.713 6.157 1.00 0.00 N ATOM 0 H ASN W 479 -1.593 -1.804 2.755 1.00 0.00 H new ATOM 0 HA ASN W 479 -3.678 -3.629 1.767 1.00 0.00 H new ATOM 0 HB2 ASN W 479 -3.599 -4.615 3.910 1.00 0.00 H new ATOM 0 HB3 ASN W 479 -1.925 -4.285 3.510 1.00 0.00 H new ATOM 0 HD21 ASN W 479 -2.566 -3.232 7.051 1.00 0.00 H new ATOM 0 HD22 ASN W 479 -2.720 -4.731 6.129 1.00 0.00 H new ATOM 449 N HIS W 480 -5.712 -2.583 2.853 1.00 0.00 N ATOM 450 CA HIS W 480 -6.908 -1.817 3.187 1.00 0.00 C ATOM 451 C HIS W 480 -7.390 -2.112 4.608 1.00 0.00 C ATOM 452 O HIS W 480 -8.184 -1.355 5.167 1.00 0.00 O ATOM 453 CB HIS W 480 -8.026 -2.120 2.188 1.00 0.00 C ATOM 454 CG HIS W 480 -7.948 -1.303 0.935 1.00 0.00 C ATOM 455 ND1 HIS W 480 -9.083 -0.862 0.298 1.00 0.00 N ATOM 456 CD2 HIS W 480 -6.860 -0.880 0.246 1.00 0.00 C ATOM 457 CE1 HIS W 480 -8.665 -0.185 -0.757 1.00 0.00 C ATOM 458 NE2 HIS W 480 -7.325 -0.169 -0.830 1.00 0.00 N ATOM 0 H HIS W 480 -5.895 -3.538 2.546 1.00 0.00 H new ATOM 0 HA HIS W 480 -6.647 -0.760 3.133 1.00 0.00 H new ATOM 0 HB2 HIS W 480 -7.990 -3.177 1.925 1.00 0.00 H new ATOM 0 HB3 HIS W 480 -8.989 -1.943 2.668 1.00 0.00 H new ATOM 0 HD2 HIS W 480 -5.826 -1.067 0.496 1.00 0.00 H new ATOM 0 HE1 HIS W 480 -9.319 0.295 -1.470 1.00 0.00 H new ATOM 0 HE2 HIS W 480 -6.761 0.285 -1.548 1.00 0.00 H new ATOM 466 N ASN W 481 -6.916 -3.212 5.190 1.00 0.00 N ATOM 467 CA ASN W 481 -7.318 -3.583 6.545 1.00 0.00 C ATOM 468 C ASN W 481 -7.106 -2.419 7.507 1.00 0.00 C ATOM 469 O ASN W 481 -7.995 -2.074 8.286 1.00 0.00 O ATOM 470 CB ASN W 481 -6.537 -4.806 7.033 1.00 0.00 C ATOM 471 CG ASN W 481 -6.352 -5.850 5.952 1.00 0.00 C ATOM 472 OD1 ASN W 481 -5.212 -5.795 5.276 1.00 0.00 O flip ATOM 473 ND2 ASN W 481 -7.218 -6.696 5.730 1.00 0.00 N flip ATOM 0 H ASN W 481 -6.259 -3.856 4.750 1.00 0.00 H new ATOM 0 HA ASN W 481 -8.378 -3.834 6.519 1.00 0.00 H new ATOM 0 HB2 ASN W 481 -5.560 -4.487 7.396 1.00 0.00 H new ATOM 0 HB3 ASN W 481 -7.060 -5.253 7.878 1.00 0.00 H new ATOM 0 HD21 ASN W 481 -8.080 -6.699 6.276 1.00 0.00 H new ATOM 0 HD22 ASN W 481 -7.074 -7.394 5.000 1.00 0.00 H new ATOM 480 N ILE W 482 -5.923 -1.818 7.443 1.00 0.00 N ATOM 481 CA ILE W 482 -5.589 -0.690 8.303 1.00 0.00 C ATOM 482 C ILE W 482 -4.934 0.431 7.504 1.00 0.00 C ATOM 483 O ILE W 482 -4.200 1.253 8.055 1.00 0.00 O ATOM 484 CB ILE W 482 -4.645 -1.111 9.446 1.00 0.00 C ATOM 485 CG1 ILE W 482 -3.581 -2.080 8.929 1.00 0.00 C ATOM 486 CG2 ILE W 482 -5.436 -1.741 10.583 1.00 0.00 C ATOM 487 CD1 ILE W 482 -2.575 -2.489 9.983 1.00 0.00 C ATOM 0 H ILE W 482 -5.178 -2.094 6.803 1.00 0.00 H new ATOM 0 HA ILE W 482 -6.525 -0.331 8.732 1.00 0.00 H new ATOM 0 HB ILE W 482 -4.144 -0.222 9.828 1.00 0.00 H new ATOM 0 HG12 ILE W 482 -4.072 -2.972 8.540 1.00 0.00 H new ATOM 0 HG13 ILE W 482 -3.054 -1.617 8.095 1.00 0.00 H new ATOM 0 HG21 ILE W 482 -4.755 -2.033 11.382 1.00 0.00 H new ATOM 0 HG22 ILE W 482 -6.158 -1.020 10.967 1.00 0.00 H new ATOM 0 HG23 ILE W 482 -5.963 -2.622 10.216 1.00 0.00 H new ATOM 0 HD11 ILE W 482 -1.850 -3.177 9.547 1.00 0.00 H new ATOM 0 HD12 ILE W 482 -2.058 -1.605 10.355 1.00 0.00 H new ATOM 0 HD13 ILE W 482 -3.091 -2.981 10.807 1.00 0.00 H new ATOM 499 N LYS W 483 -5.202 0.458 6.197 1.00 0.00 N ATOM 500 CA LYS W 483 -4.643 1.476 5.305 1.00 0.00 C ATOM 501 C LYS W 483 -3.182 1.776 5.640 1.00 0.00 C ATOM 502 O LYS W 483 -2.880 2.752 6.326 1.00 0.00 O ATOM 503 CB LYS W 483 -5.470 2.760 5.386 1.00 0.00 C ATOM 504 CG LYS W 483 -6.938 2.559 5.048 1.00 0.00 C ATOM 505 CD LYS W 483 -7.686 1.884 6.185 1.00 0.00 C ATOM 506 CE LYS W 483 -9.095 2.437 6.330 1.00 0.00 C ATOM 507 NZ LYS W 483 -9.725 2.704 5.007 1.00 0.00 N ATOM 0 H LYS W 483 -5.807 -0.218 5.730 1.00 0.00 H new ATOM 0 HA LYS W 483 -4.681 1.083 4.289 1.00 0.00 H new ATOM 0 HB2 LYS W 483 -5.390 3.171 6.392 1.00 0.00 H new ATOM 0 HB3 LYS W 483 -5.047 3.499 4.705 1.00 0.00 H new ATOM 0 HG2 LYS W 483 -7.397 3.523 4.831 1.00 0.00 H new ATOM 0 HG3 LYS W 483 -7.025 1.955 4.145 1.00 0.00 H new ATOM 0 HD2 LYS W 483 -7.732 0.810 6.005 1.00 0.00 H new ATOM 0 HD3 LYS W 483 -7.140 2.028 7.117 1.00 0.00 H new ATOM 0 HE2 LYS W 483 -9.708 1.729 6.888 1.00 0.00 H new ATOM 0 HE3 LYS W 483 -9.065 3.359 6.911 1.00 0.00 H new ATOM 0 HZ1 LYS W 483 -10.759 2.632 5.094 1.00 0.00 H new ATOM 0 HZ2 LYS W 483 -9.470 3.661 4.688 1.00 0.00 H new ATOM 0 HZ3 LYS W 483 -9.386 2.006 4.314 1.00 0.00 H new ATOM 521 N LYS W 484 -2.283 0.929 5.152 1.00 0.00 N ATOM 522 CA LYS W 484 -0.856 1.103 5.401 1.00 0.00 C ATOM 523 C LYS W 484 -0.027 0.533 4.255 1.00 0.00 C ATOM 524 O LYS W 484 -0.149 -0.642 3.911 1.00 0.00 O ATOM 525 CB LYS W 484 -0.459 0.428 6.714 1.00 0.00 C ATOM 526 CG LYS W 484 0.528 1.237 7.539 1.00 0.00 C ATOM 527 CD LYS W 484 0.396 0.931 9.022 1.00 0.00 C ATOM 528 CE LYS W 484 1.693 1.201 9.764 1.00 0.00 C ATOM 529 NZ LYS W 484 1.865 2.648 10.073 1.00 0.00 N ATOM 0 H LYS W 484 -2.516 0.116 4.582 1.00 0.00 H new ATOM 0 HA LYS W 484 -0.656 2.172 5.473 1.00 0.00 H new ATOM 0 HB2 LYS W 484 -1.356 0.250 7.307 1.00 0.00 H new ATOM 0 HB3 LYS W 484 -0.023 -0.547 6.495 1.00 0.00 H new ATOM 0 HG2 LYS W 484 1.544 1.018 7.210 1.00 0.00 H new ATOM 0 HG3 LYS W 484 0.360 2.301 7.369 1.00 0.00 H new ATOM 0 HD2 LYS W 484 -0.402 1.538 9.450 1.00 0.00 H new ATOM 0 HD3 LYS W 484 0.110 -0.112 9.155 1.00 0.00 H new ATOM 0 HE2 LYS W 484 1.707 0.628 10.691 1.00 0.00 H new ATOM 0 HE3 LYS W 484 2.534 0.856 9.163 1.00 0.00 H new ATOM 0 HZ1 LYS W 484 2.762 2.791 10.580 1.00 0.00 H new ATOM 0 HZ2 LYS W 484 1.877 3.193 9.187 1.00 0.00 H new ATOM 0 HZ3 LYS W 484 1.076 2.972 10.668 1.00 0.00 H new ATOM 543 N THR W 485 0.821 1.374 3.673 1.00 0.00 N ATOM 544 CA THR W 485 1.676 0.954 2.569 1.00 0.00 C ATOM 545 C THR W 485 3.066 0.571 3.067 1.00 0.00 C ATOM 546 O THR W 485 3.461 0.937 4.174 1.00 0.00 O ATOM 547 CB THR W 485 1.817 2.059 1.504 1.00 0.00 C ATOM 548 OG1 THR W 485 2.942 1.782 0.663 1.00 0.00 O ATOM 549 CG2 THR W 485 1.990 3.426 2.151 1.00 0.00 C ATOM 0 H THR W 485 0.935 2.350 3.947 1.00 0.00 H new ATOM 0 HA THR W 485 1.197 0.086 2.117 1.00 0.00 H new ATOM 0 HB THR W 485 0.905 2.073 0.907 1.00 0.00 H new ATOM 0 HG1 THR W 485 2.796 2.180 -0.221 1.00 0.00 H new ATOM 0 HG21 THR W 485 2.087 4.186 1.376 1.00 0.00 H new ATOM 0 HG22 THR W 485 1.121 3.648 2.770 1.00 0.00 H new ATOM 0 HG23 THR W 485 2.886 3.424 2.771 1.00 0.00 H new ATOM 557 N GLN W 486 3.804 -0.166 2.243 1.00 0.00 N ATOM 558 CA GLN W 486 5.149 -0.597 2.602 1.00 0.00 C ATOM 559 C GLN W 486 5.953 -0.955 1.356 1.00 0.00 C ATOM 560 O GLN W 486 5.423 -1.532 0.407 1.00 0.00 O ATOM 561 CB GLN W 486 5.081 -1.800 3.541 1.00 0.00 C ATOM 562 CG GLN W 486 4.096 -2.860 3.084 1.00 0.00 C ATOM 563 CD GLN W 486 4.466 -4.248 3.565 1.00 0.00 C ATOM 564 OE1 GLN W 486 4.027 -4.687 4.628 1.00 0.00 O ATOM 565 NE2 GLN W 486 5.276 -4.945 2.781 1.00 0.00 N ATOM 0 H GLN W 486 3.493 -0.477 1.323 1.00 0.00 H new ATOM 0 HA GLN W 486 5.649 0.227 3.111 1.00 0.00 H new ATOM 0 HB2 GLN W 486 6.072 -2.246 3.623 1.00 0.00 H new ATOM 0 HB3 GLN W 486 4.802 -1.459 4.538 1.00 0.00 H new ATOM 0 HG2 GLN W 486 3.101 -2.607 3.449 1.00 0.00 H new ATOM 0 HG3 GLN W 486 4.046 -2.859 1.995 1.00 0.00 H new ATOM 0 HE21 GLN W 486 5.615 -4.540 1.909 1.00 0.00 H new ATOM 0 HE22 GLN W 486 5.561 -5.887 3.050 1.00 0.00 H new ATOM 574 N TRP W 487 7.235 -0.607 1.367 1.00 0.00 N ATOM 575 CA TRP W 487 8.112 -0.888 0.238 1.00 0.00 C ATOM 576 C TRP W 487 8.414 -2.381 0.140 1.00 0.00 C ATOM 577 O TRP W 487 8.522 -2.932 -0.956 1.00 0.00 O ATOM 578 CB TRP W 487 9.415 -0.098 0.369 1.00 0.00 C ATOM 579 CG TRP W 487 9.338 1.274 -0.226 1.00 0.00 C ATOM 580 CD1 TRP W 487 9.450 2.463 0.435 1.00 0.00 C ATOM 581 CD2 TRP W 487 9.130 1.600 -1.607 1.00 0.00 C ATOM 582 NE1 TRP W 487 9.324 3.508 -0.448 1.00 0.00 N ATOM 583 CE2 TRP W 487 9.128 3.005 -1.707 1.00 0.00 C ATOM 584 CE3 TRP W 487 8.946 0.841 -2.766 1.00 0.00 C ATOM 585 CZ2 TRP W 487 8.949 3.664 -2.920 1.00 0.00 C ATOM 586 CZ3 TRP W 487 8.769 1.498 -3.971 1.00 0.00 C ATOM 587 CH2 TRP W 487 8.772 2.897 -4.040 1.00 0.00 C ATOM 0 H TRP W 487 7.689 -0.130 2.146 1.00 0.00 H new ATOM 0 HA TRP W 487 7.599 -0.580 -0.673 1.00 0.00 H new ATOM 0 HB2 TRP W 487 9.677 -0.015 1.424 1.00 0.00 H new ATOM 0 HB3 TRP W 487 10.218 -0.652 -0.116 1.00 0.00 H new ATOM 0 HD1 TRP W 487 9.614 2.567 1.497 1.00 0.00 H new ATOM 0 HE1 TRP W 487 9.369 4.498 -0.205 1.00 0.00 H new ATOM 0 HE3 TRP W 487 8.942 -0.238 -2.722 1.00 0.00 H new ATOM 0 HZ2 TRP W 487 8.950 4.743 -2.976 1.00 0.00 H new ATOM 0 HZ3 TRP W 487 8.626 0.922 -4.874 1.00 0.00 H new ATOM 0 HH2 TRP W 487 8.632 3.380 -4.996 1.00 0.00 H new ATOM 598 N GLU W 488 8.547 -3.030 1.291 1.00 0.00 N ATOM 599 CA GLU W 488 8.835 -4.459 1.335 1.00 0.00 C ATOM 600 C GLU W 488 7.711 -5.261 0.686 1.00 0.00 C ATOM 601 O GLU W 488 6.621 -4.742 0.447 1.00 0.00 O ATOM 602 CB GLU W 488 9.038 -4.915 2.780 1.00 0.00 C ATOM 603 CG GLU W 488 10.497 -5.120 3.154 1.00 0.00 C ATOM 604 CD GLU W 488 11.179 -3.829 3.566 1.00 0.00 C ATOM 605 OE1 GLU W 488 10.767 -3.240 4.587 1.00 0.00 O ATOM 606 OE2 GLU W 488 12.127 -3.409 2.869 1.00 0.00 O ATOM 0 H GLU W 488 8.460 -2.589 2.207 1.00 0.00 H new ATOM 0 HA GLU W 488 9.753 -4.638 0.774 1.00 0.00 H new ATOM 0 HB2 GLU W 488 8.600 -4.176 3.450 1.00 0.00 H new ATOM 0 HB3 GLU W 488 8.497 -5.848 2.937 1.00 0.00 H new ATOM 0 HG2 GLU W 488 10.562 -5.838 3.972 1.00 0.00 H new ATOM 0 HG3 GLU W 488 11.028 -5.553 2.307 1.00 0.00 H new ATOM 613 N ASP W 489 7.985 -6.532 0.404 1.00 0.00 N ATOM 614 CA ASP W 489 6.997 -7.407 -0.218 1.00 0.00 C ATOM 615 C ASP W 489 6.242 -8.212 0.838 1.00 0.00 C ATOM 616 O ASP W 489 6.796 -9.135 1.434 1.00 0.00 O ATOM 617 CB ASP W 489 7.679 -8.355 -1.205 1.00 0.00 C ATOM 618 CG ASP W 489 8.397 -7.615 -2.316 1.00 0.00 C ATOM 619 OD1 ASP W 489 7.736 -7.253 -3.312 1.00 0.00 O ATOM 620 OD2 ASP W 489 9.620 -7.396 -2.190 1.00 0.00 O ATOM 0 H ASP W 489 8.882 -6.978 0.596 1.00 0.00 H new ATOM 0 HA ASP W 489 6.282 -6.784 -0.755 1.00 0.00 H new ATOM 0 HB2 ASP W 489 8.392 -8.981 -0.669 1.00 0.00 H new ATOM 0 HB3 ASP W 489 6.933 -9.021 -1.639 1.00 0.00 H new ATOM 625 N PRO W 490 4.962 -7.878 1.087 1.00 0.00 N ATOM 626 CA PRO W 490 4.143 -8.583 2.079 1.00 0.00 C ATOM 627 C PRO W 490 3.713 -9.963 1.597 1.00 0.00 C ATOM 628 O PRO W 490 3.611 -10.904 2.384 1.00 0.00 O ATOM 629 CB PRO W 490 2.927 -7.671 2.240 1.00 0.00 C ATOM 630 CG PRO W 490 2.806 -6.976 0.929 1.00 0.00 C ATOM 631 CD PRO W 490 4.213 -6.791 0.427 1.00 0.00 C ATOM 0 HA PRO W 490 4.686 -8.762 3.007 1.00 0.00 H new ATOM 0 HB2 PRO W 490 2.029 -8.244 2.470 1.00 0.00 H new ATOM 0 HB3 PRO W 490 3.069 -6.960 3.054 1.00 0.00 H new ATOM 0 HG2 PRO W 490 2.216 -7.566 0.228 1.00 0.00 H new ATOM 0 HG3 PRO W 490 2.302 -6.016 1.041 1.00 0.00 H new ATOM 0 HD2 PRO W 490 4.265 -6.870 -0.659 1.00 0.00 H new ATOM 0 HD3 PRO W 490 4.609 -5.811 0.695 1.00 0.00 H new ATOM 639 N ARG W 491 3.462 -10.076 0.297 1.00 0.00 N ATOM 640 CA ARG W 491 3.042 -11.343 -0.294 1.00 0.00 C ATOM 641 C ARG W 491 4.206 -12.330 -0.381 1.00 0.00 C ATOM 642 O ARG W 491 3.997 -13.526 -0.583 1.00 0.00 O ATOM 643 CB ARG W 491 2.453 -11.107 -1.686 1.00 0.00 C ATOM 644 CG ARG W 491 3.278 -10.159 -2.543 1.00 0.00 C ATOM 645 CD ARG W 491 2.905 -10.268 -4.012 1.00 0.00 C ATOM 646 NE ARG W 491 3.035 -11.635 -4.510 1.00 0.00 N ATOM 647 CZ ARG W 491 4.203 -12.228 -4.735 1.00 0.00 C ATOM 648 NH1 ARG W 491 5.336 -11.575 -4.511 1.00 0.00 N ATOM 649 NH2 ARG W 491 4.241 -13.475 -5.184 1.00 0.00 N ATOM 0 H ARG W 491 3.542 -9.306 -0.368 1.00 0.00 H new ATOM 0 HA ARG W 491 2.278 -11.776 0.352 1.00 0.00 H new ATOM 0 HB2 ARG W 491 2.363 -12.064 -2.200 1.00 0.00 H new ATOM 0 HB3 ARG W 491 1.445 -10.705 -1.582 1.00 0.00 H new ATOM 0 HG2 ARG W 491 3.126 -9.134 -2.203 1.00 0.00 H new ATOM 0 HG3 ARG W 491 4.337 -10.383 -2.418 1.00 0.00 H new ATOM 0 HD2 ARG W 491 1.879 -9.927 -4.152 1.00 0.00 H new ATOM 0 HD3 ARG W 491 3.543 -9.607 -4.598 1.00 0.00 H new ATOM 0 HE ARG W 491 2.183 -12.164 -4.695 1.00 0.00 H new ATOM 0 HH11 ARG W 491 5.312 -10.616 -4.165 1.00 0.00 H new ATOM 0 HH12 ARG W 491 6.231 -12.032 -4.684 1.00 0.00 H new ATOM 0 HH21 ARG W 491 3.373 -13.981 -5.357 1.00 0.00 H new ATOM 0 HH22 ARG W 491 5.139 -13.928 -5.356 1.00 0.00 H new ATOM 900 N PRO B 614 7.210 5.226 4.625 1.00 0.00 N ATOM 901 CA PRO B 614 6.487 4.478 3.597 1.00 0.00 C ATOM 902 C PRO B 614 5.955 5.379 2.487 1.00 0.00 C ATOM 903 O PRO B 614 5.853 6.594 2.659 1.00 0.00 O ATOM 904 CB PRO B 614 5.334 3.848 4.375 1.00 0.00 C ATOM 905 CG PRO B 614 5.871 3.660 5.753 1.00 0.00 C ATOM 906 CD PRO B 614 6.849 4.784 5.987 1.00 0.00 C ATOM 0 HA PRO B 614 7.126 3.755 3.089 1.00 0.00 H new ATOM 0 HB2 PRO B 614 4.456 4.494 4.376 1.00 0.00 H new ATOM 0 HB3 PRO B 614 5.030 2.898 3.935 1.00 0.00 H new ATOM 0 HG2 PRO B 614 5.068 3.685 6.489 1.00 0.00 H new ATOM 0 HG3 PRO B 614 6.362 2.692 5.849 1.00 0.00 H new ATOM 0 HD2 PRO B 614 6.399 5.592 6.564 1.00 0.00 H new ATOM 0 HD3 PRO B 614 7.723 4.444 6.542 1.00 0.00 H new ATOM 914 N PRO B 615 5.604 4.793 1.329 1.00 0.00 N ATOM 915 CA PRO B 615 5.079 5.552 0.190 1.00 0.00 C ATOM 916 C PRO B 615 3.891 6.427 0.582 1.00 0.00 C ATOM 917 O PRO B 615 3.514 6.488 1.752 1.00 0.00 O ATOM 918 CB PRO B 615 4.640 4.466 -0.795 1.00 0.00 C ATOM 919 CG PRO B 615 5.463 3.275 -0.442 1.00 0.00 C ATOM 920 CD PRO B 615 5.691 3.349 1.041 1.00 0.00 C ATOM 0 HA PRO B 615 5.820 6.238 -0.219 1.00 0.00 H new ATOM 0 HB2 PRO B 615 3.575 4.253 -0.700 1.00 0.00 H new ATOM 0 HB3 PRO B 615 4.813 4.774 -1.826 1.00 0.00 H new ATOM 0 HG2 PRO B 615 4.949 2.353 -0.711 1.00 0.00 H new ATOM 0 HG3 PRO B 615 6.410 3.282 -0.982 1.00 0.00 H new ATOM 0 HD2 PRO B 615 4.939 2.784 1.592 1.00 0.00 H new ATOM 0 HD3 PRO B 615 6.663 2.942 1.319 1.00 0.00 H new ATOM 928 N PRO B 616 3.283 7.116 -0.398 1.00 0.00 N ATOM 929 CA PRO B 616 2.132 7.988 -0.148 1.00 0.00 C ATOM 930 C PRO B 616 1.025 7.280 0.628 1.00 0.00 C ATOM 931 O PRO B 616 0.471 6.281 0.166 1.00 0.00 O ATOM 932 CB PRO B 616 1.650 8.353 -1.554 1.00 0.00 C ATOM 933 CG PRO B 616 2.857 8.215 -2.417 1.00 0.00 C ATOM 934 CD PRO B 616 3.668 7.099 -1.821 1.00 0.00 C ATOM 0 HA PRO B 616 2.400 8.850 0.462 1.00 0.00 H new ATOM 0 HB2 PRO B 616 0.850 7.689 -1.883 1.00 0.00 H new ATOM 0 HB3 PRO B 616 1.255 9.368 -1.586 1.00 0.00 H new ATOM 0 HG2 PRO B 616 2.577 7.987 -3.446 1.00 0.00 H new ATOM 0 HG3 PRO B 616 3.428 9.143 -2.440 1.00 0.00 H new ATOM 0 HD2 PRO B 616 3.437 6.141 -2.288 1.00 0.00 H new ATOM 0 HD3 PRO B 616 4.737 7.267 -1.950 1.00 0.00 H new ATOM 942 N ASN B 617 0.707 7.806 1.806 1.00 0.00 N ATOM 943 CA ASN B 617 -0.336 7.227 2.647 1.00 0.00 C ATOM 944 C ASN B 617 -1.672 7.206 1.912 1.00 0.00 C ATOM 945 O ASN B 617 -1.922 8.035 1.037 1.00 0.00 O ATOM 946 CB ASN B 617 -0.470 8.018 3.949 1.00 0.00 C ATOM 947 CG ASN B 617 -1.377 7.331 4.951 1.00 0.00 C ATOM 948 OD1 ASN B 617 -2.300 7.942 5.490 1.00 0.00 O ATOM 949 ND2 ASN B 617 -1.120 6.053 5.206 1.00 0.00 N ATOM 0 H ASN B 617 1.156 8.632 2.201 1.00 0.00 H new ATOM 0 HA ASN B 617 -0.052 6.201 2.883 1.00 0.00 H new ATOM 0 HB2 ASN B 617 0.517 8.156 4.391 1.00 0.00 H new ATOM 0 HB3 ASN B 617 -0.862 9.011 3.729 1.00 0.00 H new ATOM 0 HD21 ASN B 617 -1.698 5.539 5.871 1.00 0.00 H new ATOM 0 HD22 ASN B 617 -0.345 5.585 4.737 1.00 0.00 H new ATOM 956 N TYR B 618 -2.527 6.255 2.271 1.00 0.00 N ATOM 957 CA TYR B 618 -3.835 6.131 1.642 1.00 0.00 C ATOM 958 C TYR B 618 -4.655 7.400 1.849 1.00 0.00 C ATOM 959 O TYR B 618 -5.432 7.798 0.981 1.00 0.00 O ATOM 960 CB TYR B 618 -4.588 4.924 2.204 1.00 0.00 C ATOM 961 CG TYR B 618 -5.893 4.644 1.496 1.00 0.00 C ATOM 962 CD1 TYR B 618 -5.918 3.960 0.287 1.00 0.00 C ATOM 963 CD2 TYR B 618 -7.102 5.065 2.036 1.00 0.00 C ATOM 964 CE1 TYR B 618 -7.110 3.704 -0.364 1.00 0.00 C ATOM 965 CE2 TYR B 618 -8.298 4.812 1.392 1.00 0.00 C ATOM 966 CZ TYR B 618 -8.296 4.132 0.193 1.00 0.00 C ATOM 967 OH TYR B 618 -9.485 3.880 -0.452 1.00 0.00 O ATOM 0 H TYR B 618 -2.338 5.560 2.993 1.00 0.00 H new ATOM 0 HA TYR B 618 -3.684 5.984 0.573 1.00 0.00 H new ATOM 0 HB2 TYR B 618 -3.950 4.043 2.134 1.00 0.00 H new ATOM 0 HB3 TYR B 618 -4.787 5.091 3.263 1.00 0.00 H new ATOM 0 HD1 TYR B 618 -4.990 3.623 -0.151 1.00 0.00 H new ATOM 0 HD2 TYR B 618 -7.107 5.599 2.975 1.00 0.00 H new ATOM 0 HE1 TYR B 618 -7.112 3.172 -1.304 1.00 0.00 H new ATOM 0 HE2 TYR B 618 -9.229 5.145 1.826 1.00 0.00 H new ATOM 0 HH TYR B 618 -10.226 4.247 0.074 1.00 0.00 H new ATOM 977 N ASP B 619 -4.471 8.035 3.002 1.00 0.00 N ATOM 978 CA ASP B 619 -5.189 9.264 3.319 1.00 0.00 C ATOM 979 C ASP B 619 -4.804 10.379 2.348 1.00 0.00 C ATOM 980 O ASP B 619 -5.570 11.318 2.133 1.00 0.00 O ATOM 981 CB ASP B 619 -4.893 9.700 4.755 1.00 0.00 C ATOM 982 CG ASP B 619 -5.800 9.021 5.763 1.00 0.00 C ATOM 983 OD1 ASP B 619 -7.007 9.340 5.785 1.00 0.00 O ATOM 984 OD2 ASP B 619 -5.303 8.171 6.532 1.00 0.00 O ATOM 0 H ASP B 619 -3.832 7.719 3.731 1.00 0.00 H new ATOM 0 HA ASP B 619 -6.257 9.068 3.221 1.00 0.00 H new ATOM 0 HB2 ASP B 619 -3.854 9.473 4.994 1.00 0.00 H new ATOM 0 HB3 ASP B 619 -5.010 10.781 4.835 1.00 0.00 H new ATOM 989 N SER B 620 -3.615 10.265 1.764 1.00 0.00 N ATOM 990 CA SER B 620 -3.131 11.260 0.813 1.00 0.00 C ATOM 991 C SER B 620 -3.418 10.833 -0.625 1.00 0.00 C ATOM 992 O SER B 620 -3.421 11.659 -1.537 1.00 0.00 O ATOM 993 CB SER B 620 -1.628 11.485 0.999 1.00 0.00 C ATOM 994 OG SER B 620 -1.319 12.868 1.019 1.00 0.00 O ATOM 0 H SER B 620 -2.969 9.494 1.933 1.00 0.00 H new ATOM 0 HA SER B 620 -3.660 12.193 1.006 1.00 0.00 H new ATOM 0 HB2 SER B 620 -1.300 11.022 1.930 1.00 0.00 H new ATOM 0 HB3 SER B 620 -1.081 10.998 0.191 1.00 0.00 H new ATOM 0 HG SER B 620 -0.354 12.986 1.141 1.00 0.00 H new ATOM 1000 N LEU B 621 -3.663 9.538 -0.824 1.00 0.00 N ATOM 1001 CA LEU B 621 -3.952 9.010 -2.153 1.00 0.00 C ATOM 1002 C LEU B 621 -5.346 9.429 -2.611 1.00 0.00 C ATOM 1003 O LEU B 621 -5.473 10.533 -3.181 1.00 0.00 O ATOM 1004 CB LEU B 621 -3.842 7.484 -2.155 1.00 0.00 C ATOM 1005 CG LEU B 621 -2.455 6.932 -2.492 1.00 0.00 C ATOM 1006 CD1 LEU B 621 -2.464 5.411 -2.462 1.00 0.00 C ATOM 1007 CD2 LEU B 621 -1.996 7.437 -3.852 1.00 0.00 C ATOM 1008 OXT LEU B 621 -6.297 8.649 -2.396 1.00 0.00 O ATOM 0 H LEU B 621 -3.667 8.838 -0.082 1.00 0.00 H new ATOM 0 HA LEU B 621 -3.219 9.421 -2.847 1.00 0.00 H new ATOM 0 HB2 LEU B 621 -4.134 7.113 -1.173 1.00 0.00 H new ATOM 0 HB3 LEU B 621 -4.559 7.085 -2.873 1.00 0.00 H new ATOM 0 HG LEU B 621 -1.751 7.286 -1.739 1.00 0.00 H new ATOM 0 HD11 LEU B 621 -1.469 5.036 -2.704 1.00 0.00 H new ATOM 0 HD12 LEU B 621 -2.749 5.068 -1.467 1.00 0.00 H new ATOM 0 HD13 LEU B 621 -3.180 5.037 -3.193 1.00 0.00 H new ATOM 0 HD21 LEU B 621 -1.008 7.034 -4.075 1.00 0.00 H new ATOM 0 HD22 LEU B 621 -2.701 7.113 -4.617 1.00 0.00 H new ATOM 0 HD23 LEU B 621 -1.950 8.526 -3.839 1.00 0.00 H new