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= -2.3 K(o=-4.3,f=-6.4!) USER MOD Set 1.2: W 481 ASN : amide:sc= -1.99! K(o=-4.3!,f=-2.8) USER MOD Single : B 617 ASN : amide:sc= -0.55 K(o=-0.55,f=-2.4) 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= -6.28! C(o=-6.3!,f=-5.2!) USER MOD Single : W 471 THR OG1 : rot 180:sc= 0.0822 USER MOD Single : W 480 HIS : no HD1:sc= -0.0669 K(o=-0.067,f=-0.63) 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 103:sc= -0.417 USER MOD Single : W 486 GLN : amide:sc= -0.579! X(o=-0.58!,f=-0.94) USER MOD ----------------------------------------------------------------- ATOM 126 N PRO W 460 -2.765 -11.790 -7.826 1.00 0.00 N ATOM 127 CA PRO W 460 -3.006 -10.354 -7.688 1.00 0.00 C ATOM 128 C PRO W 460 -2.843 -9.868 -6.250 1.00 0.00 C ATOM 129 O PRO W 460 -3.797 -9.392 -5.634 1.00 0.00 O ATOM 130 CB PRO W 460 -4.457 -10.215 -8.138 1.00 0.00 C ATOM 131 CG PRO W 460 -5.096 -11.500 -7.736 1.00 0.00 C ATOM 132 CD PRO W 460 -4.025 -12.559 -7.823 1.00 0.00 C ATOM 0 HA PRO W 460 -2.298 -9.758 -8.264 1.00 0.00 H new ATOM 0 HB2 PRO W 460 -4.941 -9.364 -7.659 1.00 0.00 H new ATOM 0 HB3 PRO W 460 -4.526 -10.057 -9.214 1.00 0.00 H new ATOM 0 HG2 PRO W 460 -5.495 -11.434 -6.724 1.00 0.00 H new ATOM 0 HG3 PRO W 460 -5.932 -11.739 -8.393 1.00 0.00 H new ATOM 0 HD2 PRO W 460 -4.072 -13.245 -6.978 1.00 0.00 H new ATOM 0 HD3 PRO W 460 -4.129 -13.159 -8.727 1.00 0.00 H new ATOM 140 N LEU W 461 -1.631 -9.993 -5.720 1.00 0.00 N ATOM 141 CA LEU W 461 -1.345 -9.565 -4.354 1.00 0.00 C ATOM 142 C LEU W 461 -2.200 -10.335 -3.350 1.00 0.00 C ATOM 143 O LEU W 461 -3.121 -11.057 -3.731 1.00 0.00 O ATOM 144 CB LEU W 461 -1.595 -8.064 -4.203 1.00 0.00 C ATOM 145 CG LEU W 461 -1.184 -7.211 -5.403 1.00 0.00 C ATOM 146 CD1 LEU W 461 -1.498 -5.745 -5.146 1.00 0.00 C ATOM 147 CD2 LEU W 461 0.295 -7.396 -5.707 1.00 0.00 C ATOM 0 H LEU W 461 -0.831 -10.387 -6.215 1.00 0.00 H new ATOM 0 HA LEU W 461 -0.295 -9.775 -4.149 1.00 0.00 H new ATOM 0 HB2 LEU W 461 -2.657 -7.906 -4.012 1.00 0.00 H new ATOM 0 HB3 LEU W 461 -1.057 -7.709 -3.324 1.00 0.00 H new ATOM 0 HG LEU W 461 -1.756 -7.538 -6.271 1.00 0.00 H new ATOM 0 HD11 LEU W 461 -1.199 -5.152 -6.010 1.00 0.00 H new ATOM 0 HD12 LEU W 461 -2.568 -5.626 -4.977 1.00 0.00 H new ATOM 0 HD13 LEU W 461 -0.952 -5.405 -4.266 1.00 0.00 H new ATOM 0 HD21 LEU W 461 0.570 -6.781 -6.564 1.00 0.00 H new ATOM 0 HD22 LEU W 461 0.885 -7.096 -4.841 1.00 0.00 H new ATOM 0 HD23 LEU W 461 0.491 -8.444 -5.934 1.00 0.00 H new ATOM 159 N PRO W 462 -1.902 -10.189 -2.046 1.00 0.00 N ATOM 160 CA PRO W 462 -2.642 -10.871 -0.979 1.00 0.00 C ATOM 161 C PRO W 462 -4.055 -10.320 -0.809 1.00 0.00 C ATOM 162 O PRO W 462 -4.453 -9.385 -1.503 1.00 0.00 O ATOM 163 CB PRO W 462 -1.814 -10.588 0.285 1.00 0.00 C ATOM 164 CG PRO W 462 -0.517 -10.029 -0.201 1.00 0.00 C ATOM 165 CD PRO W 462 -0.821 -9.355 -1.504 1.00 0.00 C ATOM 0 HA PRO W 462 -2.765 -11.932 -1.196 1.00 0.00 H new ATOM 0 HB2 PRO W 462 -2.325 -9.881 0.938 1.00 0.00 H new ATOM 0 HB3 PRO W 462 -1.656 -11.499 0.862 1.00 0.00 H new ATOM 0 HG2 PRO W 462 -0.103 -9.321 0.517 1.00 0.00 H new ATOM 0 HG3 PRO W 462 0.223 -10.818 -0.333 1.00 0.00 H new ATOM 0 HD2 PRO W 462 -1.137 -8.321 -1.363 1.00 0.00 H new ATOM 0 HD3 PRO W 462 0.047 -9.336 -2.163 1.00 0.00 H new ATOM 173 N PRO W 463 -4.830 -10.885 0.134 1.00 0.00 N ATOM 174 CA PRO W 463 -6.195 -10.435 0.404 1.00 0.00 C ATOM 175 C PRO W 463 -6.204 -9.125 1.178 1.00 0.00 C ATOM 176 O PRO W 463 -5.615 -9.026 2.254 1.00 0.00 O ATOM 177 CB PRO W 463 -6.778 -11.564 1.250 1.00 0.00 C ATOM 178 CG PRO W 463 -5.604 -12.160 1.949 1.00 0.00 C ATOM 179 CD PRO W 463 -4.428 -11.994 1.020 1.00 0.00 C ATOM 0 HA PRO W 463 -6.761 -10.242 -0.507 1.00 0.00 H new ATOM 0 HB2 PRO W 463 -7.513 -11.187 1.961 1.00 0.00 H new ATOM 0 HB3 PRO W 463 -7.286 -12.302 0.629 1.00 0.00 H new ATOM 0 HG2 PRO W 463 -5.422 -11.659 2.900 1.00 0.00 H new ATOM 0 HG3 PRO W 463 -5.778 -13.213 2.172 1.00 0.00 H new ATOM 0 HD2 PRO W 463 -3.516 -11.757 1.568 1.00 0.00 H new ATOM 0 HD3 PRO W 463 -4.233 -12.906 0.456 1.00 0.00 H new ATOM 187 N GLY W 464 -6.857 -8.116 0.618 1.00 0.00 N ATOM 188 CA GLY W 464 -6.904 -6.824 1.269 1.00 0.00 C ATOM 189 C GLY W 464 -5.672 -6.000 0.955 1.00 0.00 C ATOM 190 O GLY W 464 -5.146 -5.302 1.820 1.00 0.00 O ATOM 0 H GLY W 464 -7.353 -8.169 -0.272 1.00 0.00 H new ATOM 0 HA2 GLY W 464 -7.795 -6.285 0.947 1.00 0.00 H new ATOM 0 HA3 GLY W 464 -6.986 -6.961 2.347 1.00 0.00 H new ATOM 194 N TRP W 465 -5.210 -6.095 -0.288 1.00 0.00 N ATOM 195 CA TRP W 465 -4.023 -5.367 -0.726 1.00 0.00 C ATOM 196 C TRP W 465 -4.203 -4.837 -2.145 1.00 0.00 C ATOM 197 O TRP W 465 -5.106 -5.256 -2.868 1.00 0.00 O ATOM 198 CB TRP W 465 -2.797 -6.279 -0.668 1.00 0.00 C ATOM 199 CG TRP W 465 -2.220 -6.417 0.701 1.00 0.00 C ATOM 200 CD1 TRP W 465 -2.584 -7.315 1.661 1.00 0.00 C ATOM 201 CD2 TRP W 465 -1.168 -5.630 1.260 1.00 0.00 C ATOM 202 NE1 TRP W 465 -1.816 -7.136 2.784 1.00 0.00 N ATOM 203 CE2 TRP W 465 -0.939 -6.106 2.561 1.00 0.00 C ATOM 204 CE3 TRP W 465 -0.395 -4.566 0.783 1.00 0.00 C ATOM 205 CZ2 TRP W 465 0.029 -5.559 3.392 1.00 0.00 C ATOM 206 CZ3 TRP W 465 0.568 -4.023 1.611 1.00 0.00 C ATOM 207 CH2 TRP W 465 0.774 -4.520 2.902 1.00 0.00 C ATOM 0 H TRP W 465 -5.641 -6.670 -1.012 1.00 0.00 H new ATOM 0 HA TRP W 465 -3.876 -4.520 -0.055 1.00 0.00 H new ATOM 0 HB2 TRP W 465 -3.071 -7.267 -1.039 1.00 0.00 H new ATOM 0 HB3 TRP W 465 -2.032 -5.888 -1.338 1.00 0.00 H new ATOM 0 HD1 TRP W 465 -3.361 -8.057 1.553 1.00 0.00 H new ATOM 0 HE1 TRP W 465 -1.886 -7.680 3.644 1.00 0.00 H new ATOM 0 HE3 TRP W 465 -0.548 -4.177 -0.213 1.00 0.00 H new ATOM 0 HZ2 TRP W 465 0.189 -5.940 4.390 1.00 0.00 H new ATOM 0 HZ3 TRP W 465 1.172 -3.201 1.256 1.00 0.00 H new ATOM 0 HH2 TRP W 465 1.536 -4.075 3.525 1.00 0.00 H new ATOM 218 N GLU W 466 -3.335 -3.907 -2.534 1.00 0.00 N ATOM 219 CA GLU W 466 -3.392 -3.310 -3.862 1.00 0.00 C ATOM 220 C GLU W 466 -2.004 -2.875 -4.323 1.00 0.00 C ATOM 221 O GLU W 466 -1.176 -2.452 -3.517 1.00 0.00 O ATOM 222 CB GLU W 466 -4.336 -2.107 -3.864 1.00 0.00 C ATOM 223 CG GLU W 466 -5.650 -2.365 -4.585 1.00 0.00 C ATOM 224 CD GLU W 466 -6.842 -1.781 -3.851 1.00 0.00 C ATOM 225 OE1 GLU W 466 -6.948 -0.539 -3.787 1.00 0.00 O ATOM 226 OE2 GLU W 466 -7.668 -2.567 -3.341 1.00 0.00 O ATOM 0 H GLU W 466 -2.582 -3.551 -1.945 1.00 0.00 H new ATOM 0 HA GLU W 466 -3.769 -4.063 -4.554 1.00 0.00 H new ATOM 0 HB2 GLU W 466 -4.547 -1.820 -2.834 1.00 0.00 H new ATOM 0 HB3 GLU W 466 -3.833 -1.262 -4.334 1.00 0.00 H new ATOM 0 HG2 GLU W 466 -5.600 -1.939 -5.587 1.00 0.00 H new ATOM 0 HG3 GLU W 466 -5.791 -3.439 -4.702 1.00 0.00 H new ATOM 233 N GLU W 467 -1.758 -2.979 -5.624 1.00 0.00 N ATOM 234 CA GLU W 467 -0.472 -2.592 -6.192 1.00 0.00 C ATOM 235 C GLU W 467 -0.517 -1.164 -6.726 1.00 0.00 C ATOM 236 O GLU W 467 -1.062 -0.912 -7.801 1.00 0.00 O ATOM 237 CB GLU W 467 -0.077 -3.557 -7.310 1.00 0.00 C ATOM 238 CG GLU W 467 -1.036 -3.546 -8.489 1.00 0.00 C ATOM 239 CD GLU W 467 -1.040 -4.858 -9.250 1.00 0.00 C ATOM 240 OE1 GLU W 467 -0.456 -5.839 -8.745 1.00 0.00 O ATOM 241 OE2 GLU W 467 -1.627 -4.903 -10.352 1.00 0.00 O ATOM 0 H GLU W 467 -2.432 -3.328 -6.305 1.00 0.00 H new ATOM 0 HA GLU W 467 0.276 -2.637 -5.400 1.00 0.00 H new ATOM 0 HB2 GLU W 467 0.922 -3.302 -7.663 1.00 0.00 H new ATOM 0 HB3 GLU W 467 -0.024 -4.567 -6.905 1.00 0.00 H new ATOM 0 HG2 GLU W 467 -2.044 -3.335 -8.131 1.00 0.00 H new ATOM 0 HG3 GLU W 467 -0.763 -2.738 -9.167 1.00 0.00 H new ATOM 248 N ARG W 468 0.058 -0.232 -5.972 1.00 0.00 N ATOM 249 CA ARG W 468 0.081 1.170 -6.378 1.00 0.00 C ATOM 250 C ARG W 468 1.462 1.564 -6.896 1.00 0.00 C ATOM 251 O ARG W 468 2.478 1.038 -6.442 1.00 0.00 O ATOM 252 CB ARG W 468 -0.316 2.071 -5.207 1.00 0.00 C ATOM 253 CG ARG W 468 -1.739 2.600 -5.302 1.00 0.00 C ATOM 254 CD ARG W 468 -1.833 3.772 -6.265 1.00 0.00 C ATOM 255 NE ARG W 468 -2.022 3.334 -7.646 1.00 0.00 N ATOM 256 CZ ARG W 468 -3.182 2.897 -8.128 1.00 0.00 C ATOM 257 NH1 ARG W 468 -4.247 2.830 -7.340 1.00 0.00 N ATOM 258 NH2 ARG W 468 -3.276 2.524 -9.397 1.00 0.00 N ATOM 0 H ARG W 468 0.513 -0.421 -5.079 1.00 0.00 H new ATOM 0 HA ARG W 468 -0.640 1.300 -7.185 1.00 0.00 H new ATOM 0 HB2 ARG W 468 -0.206 1.514 -4.277 1.00 0.00 H new ATOM 0 HB3 ARG W 468 0.374 2.914 -5.158 1.00 0.00 H new ATOM 0 HG2 ARG W 468 -2.404 1.802 -5.632 1.00 0.00 H new ATOM 0 HG3 ARG W 468 -2.080 2.911 -4.314 1.00 0.00 H new ATOM 0 HD2 ARG W 468 -2.663 4.416 -5.972 1.00 0.00 H new ATOM 0 HD3 ARG W 468 -0.925 4.371 -6.196 1.00 0.00 H new ATOM 0 HE ARG W 468 -1.220 3.365 -8.275 1.00 0.00 H new ATOM 0 HH11 ARG W 468 -4.177 3.114 -6.363 1.00 0.00 H new ATOM 0 HH12 ARG W 468 -5.136 2.495 -7.711 1.00 0.00 H new ATOM 0 HH21 ARG W 468 -2.458 2.572 -10.005 1.00 0.00 H new ATOM 0 HH22 ARG W 468 -4.166 2.189 -9.766 1.00 0.00 H new ATOM 272 N THR W 469 1.489 2.486 -7.853 1.00 0.00 N ATOM 273 CA THR W 469 2.746 2.943 -8.437 1.00 0.00 C ATOM 274 C THR W 469 3.325 4.125 -7.667 1.00 0.00 C ATOM 275 O THR W 469 2.638 5.117 -7.423 1.00 0.00 O ATOM 276 CB THR W 469 2.565 3.350 -9.912 1.00 0.00 C ATOM 277 OG1 THR W 469 3.835 3.666 -10.492 1.00 0.00 O ATOM 278 CG2 THR W 469 1.635 4.548 -10.033 1.00 0.00 C ATOM 0 H THR W 469 0.657 2.931 -8.240 1.00 0.00 H new ATOM 0 HA THR W 469 3.439 2.103 -8.377 1.00 0.00 H new ATOM 0 HB THR W 469 2.121 2.510 -10.446 1.00 0.00 H new ATOM 0 HG1 THR W 469 3.712 3.922 -11.430 1.00 0.00 H new ATOM 0 HG21 THR W 469 1.523 4.817 -11.083 1.00 0.00 H new ATOM 0 HG22 THR W 469 0.660 4.295 -9.617 1.00 0.00 H new ATOM 0 HG23 THR W 469 2.055 5.392 -9.486 1.00 0.00 H new ATOM 286 N HIS W 470 4.595 4.012 -7.293 1.00 0.00 N ATOM 287 CA HIS W 470 5.273 5.071 -6.556 1.00 0.00 C ATOM 288 C HIS W 470 5.687 6.203 -7.491 1.00 0.00 C ATOM 289 O HIS W 470 5.767 6.019 -8.706 1.00 0.00 O ATOM 290 CB HIS W 470 6.504 4.514 -5.836 1.00 0.00 C ATOM 291 CG HIS W 470 7.056 5.433 -4.790 1.00 0.00 C ATOM 292 ND1 HIS W 470 6.391 5.654 -3.609 1.00 0.00 N ATOM 293 CD2 HIS W 470 8.204 6.152 -4.795 1.00 0.00 C ATOM 294 CE1 HIS W 470 7.143 6.497 -2.924 1.00 0.00 C ATOM 295 NE2 HIS W 470 8.252 6.829 -3.602 1.00 0.00 N ATOM 0 H HIS W 470 5.176 3.197 -7.489 1.00 0.00 H new ATOM 0 HA HIS W 470 4.577 5.468 -5.817 1.00 0.00 H new ATOM 0 HB2 HIS W 470 6.243 3.563 -5.371 1.00 0.00 H new ATOM 0 HB3 HIS W 470 7.281 4.306 -6.571 1.00 0.00 H new ATOM 0 HD2 HIS W 470 8.939 6.186 -5.585 1.00 0.00 H new ATOM 0 HE1 HIS W 470 6.896 6.872 -1.942 1.00 0.00 H new ATOM 0 HE2 HIS W 470 8.989 7.462 -3.291 1.00 0.00 H new ATOM 303 N THR W 471 5.946 7.374 -6.919 1.00 0.00 N ATOM 304 CA THR W 471 6.348 8.536 -7.703 1.00 0.00 C ATOM 305 C THR W 471 7.602 8.247 -8.525 1.00 0.00 C ATOM 306 O THR W 471 7.848 8.891 -9.544 1.00 0.00 O ATOM 307 CB THR W 471 6.612 9.755 -6.802 1.00 0.00 C ATOM 308 OG1 THR W 471 5.991 9.565 -5.525 1.00 0.00 O ATOM 309 CG2 THR W 471 6.081 11.027 -7.444 1.00 0.00 C ATOM 0 H THR W 471 5.885 7.544 -5.915 1.00 0.00 H new ATOM 0 HA THR W 471 5.521 8.759 -8.377 1.00 0.00 H new ATOM 0 HB THR W 471 7.689 9.855 -6.671 1.00 0.00 H new ATOM 0 HG1 THR W 471 6.165 10.345 -4.957 1.00 0.00 H new ATOM 0 HG21 THR W 471 6.279 11.875 -6.789 1.00 0.00 H new ATOM 0 HG22 THR W 471 6.576 11.185 -8.402 1.00 0.00 H new ATOM 0 HG23 THR W 471 5.007 10.934 -7.602 1.00 0.00 H new ATOM 317 N ASP W 472 8.392 7.276 -8.076 1.00 0.00 N ATOM 318 CA ASP W 472 9.620 6.906 -8.771 1.00 0.00 C ATOM 319 C ASP W 472 9.365 5.837 -9.836 1.00 0.00 C ATOM 320 O ASP W 472 10.234 5.554 -10.659 1.00 0.00 O ATOM 321 CB ASP W 472 10.663 6.401 -7.772 1.00 0.00 C ATOM 322 CG ASP W 472 10.862 7.356 -6.611 1.00 0.00 C ATOM 323 OD1 ASP W 472 10.858 8.583 -6.844 1.00 0.00 O ATOM 324 OD2 ASP W 472 11.022 6.877 -5.469 1.00 0.00 O ATOM 0 H ASP W 472 8.203 6.732 -7.234 1.00 0.00 H new ATOM 0 HA ASP W 472 9.996 7.799 -9.270 1.00 0.00 H new ATOM 0 HB2 ASP W 472 10.355 5.428 -7.390 1.00 0.00 H new ATOM 0 HB3 ASP W 472 11.613 6.255 -8.286 1.00 0.00 H new ATOM 329 N GLY W 473 8.172 5.245 -9.816 1.00 0.00 N ATOM 330 CA GLY W 473 7.840 4.218 -10.786 1.00 0.00 C ATOM 331 C GLY W 473 7.755 2.835 -10.166 1.00 0.00 C ATOM 332 O GLY W 473 7.160 1.927 -10.745 1.00 0.00 O ATOM 0 H GLY W 473 7.433 5.459 -9.147 1.00 0.00 H new ATOM 0 HA2 GLY W 473 6.887 4.461 -11.255 1.00 0.00 H new ATOM 0 HA3 GLY W 473 8.591 4.213 -11.576 1.00 0.00 H new ATOM 336 N ARG W 474 8.343 2.678 -8.984 1.00 0.00 N ATOM 337 CA ARG W 474 8.320 1.396 -8.287 1.00 0.00 C ATOM 338 C ARG W 474 6.961 1.171 -7.633 1.00 0.00 C ATOM 339 O ARG W 474 6.527 1.960 -6.794 1.00 0.00 O ATOM 340 CB ARG W 474 9.427 1.342 -7.232 1.00 0.00 C ATOM 341 CG ARG W 474 10.818 1.583 -7.799 1.00 0.00 C ATOM 342 CD ARG W 474 11.535 2.705 -7.065 1.00 0.00 C ATOM 343 NE ARG W 474 12.665 3.225 -7.831 1.00 0.00 N ATOM 344 CZ ARG W 474 13.314 4.342 -7.520 1.00 0.00 C ATOM 345 NH1 ARG W 474 12.949 5.051 -6.461 1.00 0.00 N ATOM 346 NH2 ARG W 474 14.331 4.749 -8.267 1.00 0.00 N ATOM 0 H ARG W 474 8.840 3.419 -8.490 1.00 0.00 H new ATOM 0 HA ARG W 474 8.493 0.604 -9.016 1.00 0.00 H new ATOM 0 HB2 ARG W 474 9.222 2.088 -6.464 1.00 0.00 H new ATOM 0 HB3 ARG W 474 9.406 0.367 -6.744 1.00 0.00 H new ATOM 0 HG2 ARG W 474 11.405 0.667 -7.727 1.00 0.00 H new ATOM 0 HG3 ARG W 474 10.742 1.830 -8.858 1.00 0.00 H new ATOM 0 HD2 ARG W 474 10.832 3.513 -6.862 1.00 0.00 H new ATOM 0 HD3 ARG W 474 11.888 2.340 -6.101 1.00 0.00 H new ATOM 0 HE ARG W 474 12.973 2.701 -8.650 1.00 0.00 H new ATOM 0 HH11 ARG W 474 12.169 4.739 -5.883 1.00 0.00 H new ATOM 0 HH12 ARG W 474 13.449 5.908 -6.224 1.00 0.00 H new ATOM 0 HH21 ARG W 474 14.616 4.205 -9.081 1.00 0.00 H new ATOM 0 HH22 ARG W 474 14.829 5.607 -8.028 1.00 0.00 H new ATOM 360 N VAL W 475 6.287 0.095 -8.027 1.00 0.00 N ATOM 361 CA VAL W 475 4.972 -0.218 -7.481 1.00 0.00 C ATOM 362 C VAL W 475 5.078 -0.854 -6.099 1.00 0.00 C ATOM 363 O VAL W 475 5.545 -1.985 -5.957 1.00 0.00 O ATOM 364 CB VAL W 475 4.195 -1.168 -8.412 1.00 0.00 C ATOM 365 CG1 VAL W 475 4.904 -2.526 -8.500 1.00 0.00 C ATOM 366 CG2 VAL W 475 2.737 -1.281 -7.946 1.00 0.00 C ATOM 0 H VAL W 475 6.628 -0.572 -8.719 1.00 0.00 H new ATOM 0 HA VAL W 475 4.434 0.726 -7.397 1.00 0.00 H new ATOM 0 HB VAL W 475 4.175 -0.762 -9.423 1.00 0.00 H new ATOM 0 HG11 VAL W 475 4.344 -3.187 -9.161 1.00 0.00 H new ATOM 0 HG12 VAL W 475 5.910 -2.386 -8.895 1.00 0.00 H new ATOM 0 HG13 VAL W 475 4.962 -2.971 -7.507 1.00 0.00 H new ATOM 0 HG21 VAL W 475 2.194 -1.954 -8.609 1.00 0.00 H new ATOM 0 HG22 VAL W 475 2.709 -1.673 -6.929 1.00 0.00 H new ATOM 0 HG23 VAL W 475 2.271 -0.296 -7.968 1.00 0.00 H new ATOM 376 N PHE W 476 4.632 -0.123 -5.082 1.00 0.00 N ATOM 377 CA PHE W 476 4.665 -0.617 -3.711 1.00 0.00 C ATOM 378 C PHE W 476 3.380 -1.371 -3.380 1.00 0.00 C ATOM 379 O PHE W 476 2.540 -1.596 -4.252 1.00 0.00 O ATOM 380 CB PHE W 476 4.875 0.538 -2.729 1.00 0.00 C ATOM 381 CG PHE W 476 3.758 1.542 -2.726 1.00 0.00 C ATOM 382 CD1 PHE W 476 2.614 1.319 -1.980 1.00 0.00 C ATOM 383 CD2 PHE W 476 3.853 2.709 -3.468 1.00 0.00 C ATOM 384 CE1 PHE W 476 1.584 2.240 -1.970 1.00 0.00 C ATOM 385 CE2 PHE W 476 2.827 3.634 -3.464 1.00 0.00 C ATOM 386 CZ PHE W 476 1.690 3.399 -2.713 1.00 0.00 C ATOM 0 H PHE W 476 4.243 0.815 -5.182 1.00 0.00 H new ATOM 0 HA PHE W 476 5.503 -1.308 -3.616 1.00 0.00 H new ATOM 0 HB2 PHE W 476 4.989 0.132 -1.724 1.00 0.00 H new ATOM 0 HB3 PHE W 476 5.807 1.046 -2.975 1.00 0.00 H new ATOM 0 HD1 PHE W 476 2.525 0.413 -1.398 1.00 0.00 H new ATOM 0 HD2 PHE W 476 4.739 2.897 -4.056 1.00 0.00 H new ATOM 0 HE1 PHE W 476 0.697 2.054 -1.382 1.00 0.00 H new ATOM 0 HE2 PHE W 476 2.913 4.539 -4.047 1.00 0.00 H new ATOM 0 HZ PHE W 476 0.886 4.121 -2.708 1.00 0.00 H new ATOM 396 N PHE W 477 3.230 -1.763 -2.117 1.00 0.00 N ATOM 397 CA PHE W 477 2.044 -2.493 -1.681 1.00 0.00 C ATOM 398 C PHE W 477 1.254 -1.702 -0.642 1.00 0.00 C ATOM 399 O PHE W 477 1.825 -0.947 0.147 1.00 0.00 O ATOM 400 CB PHE W 477 2.444 -3.855 -1.108 1.00 0.00 C ATOM 401 CG PHE W 477 3.027 -4.787 -2.132 1.00 0.00 C ATOM 402 CD1 PHE W 477 4.280 -4.545 -2.673 1.00 0.00 C ATOM 403 CD2 PHE W 477 2.322 -5.902 -2.555 1.00 0.00 C ATOM 404 CE1 PHE W 477 4.818 -5.401 -3.616 1.00 0.00 C ATOM 405 CE2 PHE W 477 2.855 -6.759 -3.498 1.00 0.00 C ATOM 406 CZ PHE W 477 4.105 -6.508 -4.030 1.00 0.00 C ATOM 0 H PHE W 477 3.913 -1.588 -1.380 1.00 0.00 H new ATOM 0 HA PHE W 477 1.404 -2.641 -2.551 1.00 0.00 H new ATOM 0 HB2 PHE W 477 3.170 -3.705 -0.309 1.00 0.00 H new ATOM 0 HB3 PHE W 477 1.568 -4.323 -0.659 1.00 0.00 H new ATOM 0 HD1 PHE W 477 4.842 -3.679 -2.355 1.00 0.00 H new ATOM 0 HD2 PHE W 477 1.344 -6.103 -2.143 1.00 0.00 H new ATOM 0 HE1 PHE W 477 5.796 -5.203 -4.029 1.00 0.00 H new ATOM 0 HE2 PHE W 477 2.295 -7.625 -3.819 1.00 0.00 H new ATOM 0 HZ PHE W 477 4.523 -7.176 -4.768 1.00 0.00 H new ATOM 416 N ILE W 478 -0.064 -1.886 -0.643 1.00 0.00 N ATOM 417 CA ILE W 478 -0.939 -1.196 0.300 1.00 0.00 C ATOM 418 C ILE W 478 -2.080 -2.101 0.732 1.00 0.00 C ATOM 419 O ILE W 478 -2.718 -2.736 -0.101 1.00 0.00 O ATOM 420 CB ILE W 478 -1.544 0.086 -0.317 1.00 0.00 C ATOM 421 CG1 ILE W 478 -2.370 0.861 0.721 1.00 0.00 C ATOM 422 CG2 ILE W 478 -2.401 -0.268 -1.518 1.00 0.00 C ATOM 423 CD1 ILE W 478 -3.187 2.009 0.142 1.00 0.00 C ATOM 0 H ILE W 478 -0.550 -2.509 -1.288 1.00 0.00 H new ATOM 0 HA ILE W 478 -0.325 -0.926 1.159 1.00 0.00 H new ATOM 0 HB ILE W 478 -0.726 0.728 -0.643 1.00 0.00 H new ATOM 0 HG12 ILE W 478 -3.045 0.167 1.223 1.00 0.00 H new ATOM 0 HG13 ILE W 478 -1.697 1.257 1.481 1.00 0.00 H new ATOM 0 HG21 ILE W 478 -2.822 0.642 -1.945 1.00 0.00 H new ATOM 0 HG22 ILE W 478 -1.788 -0.770 -2.267 1.00 0.00 H new ATOM 0 HG23 ILE W 478 -3.209 -0.930 -1.206 1.00 0.00 H new ATOM 0 HD11 ILE W 478 -3.739 2.502 0.942 1.00 0.00 H new ATOM 0 HD12 ILE W 478 -2.519 2.727 -0.334 1.00 0.00 H new ATOM 0 HD13 ILE W 478 -3.888 1.620 -0.597 1.00 0.00 H new ATOM 435 N ASN W 479 -2.341 -2.152 2.031 1.00 0.00 N ATOM 436 CA ASN W 479 -3.415 -2.985 2.552 1.00 0.00 C ATOM 437 C ASN W 479 -4.690 -2.169 2.757 1.00 0.00 C ATOM 438 O ASN W 479 -4.633 -0.969 3.026 1.00 0.00 O ATOM 439 CB ASN W 479 -2.984 -3.652 3.862 1.00 0.00 C ATOM 440 CG ASN W 479 -2.978 -2.700 5.041 1.00 0.00 C ATOM 441 OD1 ASN W 479 -3.133 -1.489 4.880 1.00 0.00 O ATOM 442 ND2 ASN W 479 -2.800 -3.248 6.237 1.00 0.00 N ATOM 0 H ASN W 479 -1.827 -1.629 2.740 1.00 0.00 H new ATOM 0 HA ASN W 479 -3.629 -3.763 1.820 1.00 0.00 H new ATOM 0 HB2 ASN W 479 -3.655 -4.483 4.077 1.00 0.00 H new ATOM 0 HB3 ASN W 479 -1.986 -4.072 3.737 1.00 0.00 H new ATOM 0 HD21 ASN W 479 -2.788 -2.660 7.071 1.00 0.00 H new ATOM 0 HD22 ASN W 479 -2.676 -4.257 6.322 1.00 0.00 H new ATOM 449 N HIS W 480 -5.838 -2.827 2.620 1.00 0.00 N ATOM 450 CA HIS W 480 -7.125 -2.159 2.782 1.00 0.00 C ATOM 451 C HIS W 480 -7.771 -2.506 4.122 1.00 0.00 C ATOM 452 O HIS W 480 -8.982 -2.362 4.290 1.00 0.00 O ATOM 453 CB HIS W 480 -8.066 -2.543 1.638 1.00 0.00 C ATOM 454 CG HIS W 480 -8.104 -1.538 0.529 1.00 0.00 C ATOM 455 ND1 HIS W 480 -9.294 -1.104 -0.003 1.00 0.00 N ATOM 456 CD2 HIS W 480 -7.082 -0.917 -0.107 1.00 0.00 C ATOM 457 CE1 HIS W 480 -8.973 -0.236 -0.946 1.00 0.00 C ATOM 458 NE2 HIS W 480 -7.643 -0.089 -1.046 1.00 0.00 N ATOM 0 H HIS W 480 -5.903 -3.820 2.398 1.00 0.00 H new ATOM 0 HA HIS W 480 -6.946 -1.084 2.761 1.00 0.00 H new ATOM 0 HB2 HIS W 480 -7.757 -3.507 1.233 1.00 0.00 H new ATOM 0 HB3 HIS W 480 -9.073 -2.672 2.035 1.00 0.00 H new ATOM 0 HD2 HIS W 480 -6.028 -1.048 0.088 1.00 0.00 H new ATOM 0 HE1 HIS W 480 -9.691 0.289 -1.559 1.00 0.00 H new ATOM 0 HE2 HIS W 480 -7.145 0.521 -1.695 1.00 0.00 H new ATOM 466 N ASN W 481 -6.961 -2.957 5.075 1.00 0.00 N ATOM 467 CA ASN W 481 -7.464 -3.316 6.396 1.00 0.00 C ATOM 468 C ASN W 481 -7.344 -2.139 7.356 1.00 0.00 C ATOM 469 O ASN W 481 -8.283 -1.816 8.085 1.00 0.00 O ATOM 470 CB ASN W 481 -6.700 -4.519 6.951 1.00 0.00 C ATOM 471 CG ASN W 481 -6.386 -5.550 5.884 1.00 0.00 C ATOM 472 OD1 ASN W 481 -7.252 -6.326 5.478 1.00 0.00 O ATOM 473 ND2 ASN W 481 -5.142 -5.562 5.424 1.00 0.00 N ATOM 0 H ASN W 481 -5.956 -3.082 4.957 1.00 0.00 H new ATOM 0 HA ASN W 481 -8.517 -3.581 6.297 1.00 0.00 H new ATOM 0 HB2 ASN W 481 -5.770 -4.177 7.406 1.00 0.00 H new ATOM 0 HB3 ASN W 481 -7.288 -4.986 7.741 1.00 0.00 H new ATOM 0 HD21 ASN W 481 -4.871 -6.233 4.705 1.00 0.00 H new ATOM 0 HD22 ASN W 481 -4.457 -4.901 5.789 1.00 0.00 H new ATOM 480 N ILE W 482 -6.181 -1.497 7.348 1.00 0.00 N ATOM 481 CA ILE W 482 -5.932 -0.351 8.212 1.00 0.00 C ATOM 482 C ILE W 482 -5.277 0.784 7.433 1.00 0.00 C ATOM 483 O ILE W 482 -4.573 1.618 8.003 1.00 0.00 O ATOM 484 CB ILE W 482 -5.030 -0.729 9.402 1.00 0.00 C ATOM 485 CG1 ILE W 482 -3.867 -1.600 8.927 1.00 0.00 C ATOM 486 CG2 ILE W 482 -5.837 -1.449 10.471 1.00 0.00 C ATOM 487 CD1 ILE W 482 -2.951 -2.050 10.044 1.00 0.00 C ATOM 0 H ILE W 482 -5.395 -1.752 6.751 1.00 0.00 H new ATOM 0 HA ILE W 482 -6.899 -0.022 8.592 1.00 0.00 H new ATOM 0 HB ILE W 482 -4.623 0.184 9.837 1.00 0.00 H new ATOM 0 HG12 ILE W 482 -4.266 -2.478 8.419 1.00 0.00 H new ATOM 0 HG13 ILE W 482 -3.284 -1.044 8.192 1.00 0.00 H new ATOM 0 HG21 ILE W 482 -5.185 -1.709 11.305 1.00 0.00 H new ATOM 0 HG22 ILE W 482 -6.636 -0.797 10.824 1.00 0.00 H new ATOM 0 HG23 ILE W 482 -6.269 -2.357 10.051 1.00 0.00 H new ATOM 0 HD11 ILE W 482 -2.150 -2.664 9.632 1.00 0.00 H new ATOM 0 HD12 ILE W 482 -2.523 -1.177 10.537 1.00 0.00 H new ATOM 0 HD13 ILE W 482 -3.520 -2.634 10.768 1.00 0.00 H new ATOM 499 N LYS W 483 -5.515 0.809 6.122 1.00 0.00 N ATOM 500 CA LYS W 483 -4.953 1.840 5.250 1.00 0.00 C ATOM 501 C LYS W 483 -3.489 2.118 5.586 1.00 0.00 C ATOM 502 O LYS W 483 -3.173 3.104 6.251 1.00 0.00 O ATOM 503 CB LYS W 483 -5.765 3.132 5.367 1.00 0.00 C ATOM 504 CG LYS W 483 -7.167 3.029 4.787 1.00 0.00 C ATOM 505 CD LYS W 483 -7.965 1.917 5.447 1.00 0.00 C ATOM 506 CE LYS W 483 -9.461 2.145 5.307 1.00 0.00 C ATOM 507 NZ LYS W 483 -9.976 1.659 3.997 1.00 0.00 N ATOM 0 H LYS W 483 -6.096 0.124 5.639 1.00 0.00 H new ATOM 0 HA LYS W 483 -5.003 1.471 4.225 1.00 0.00 H new ATOM 0 HB2 LYS W 483 -5.836 3.412 6.418 1.00 0.00 H new ATOM 0 HB3 LYS W 483 -5.230 3.934 4.859 1.00 0.00 H new ATOM 0 HG2 LYS W 483 -7.687 3.978 4.919 1.00 0.00 H new ATOM 0 HG3 LYS W 483 -7.105 2.846 3.714 1.00 0.00 H new ATOM 0 HD2 LYS W 483 -7.698 0.960 4.998 1.00 0.00 H new ATOM 0 HD3 LYS W 483 -7.702 1.857 6.503 1.00 0.00 H new ATOM 0 HE2 LYS W 483 -9.984 1.633 6.115 1.00 0.00 H new ATOM 0 HE3 LYS W 483 -9.678 3.208 5.410 1.00 0.00 H new ATOM 0 HZ1 LYS W 483 -11.000 1.833 3.940 1.00 0.00 H new ATOM 0 HZ2 LYS W 483 -9.496 2.165 3.226 1.00 0.00 H new ATOM 0 HZ3 LYS W 483 -9.792 0.639 3.909 1.00 0.00 H new ATOM 521 N LYS W 484 -2.601 1.243 5.124 1.00 0.00 N ATOM 522 CA LYS W 484 -1.173 1.398 5.380 1.00 0.00 C ATOM 523 C LYS W 484 -0.342 0.788 4.257 1.00 0.00 C ATOM 524 O LYS W 484 -0.477 -0.394 3.943 1.00 0.00 O ATOM 525 CB LYS W 484 -0.800 0.747 6.712 1.00 0.00 C ATOM 526 CG LYS W 484 0.334 1.452 7.438 1.00 0.00 C ATOM 527 CD LYS W 484 1.019 0.527 8.430 1.00 0.00 C ATOM 528 CE LYS W 484 0.408 0.644 9.817 1.00 0.00 C ATOM 529 NZ LYS W 484 1.416 0.419 10.889 1.00 0.00 N ATOM 0 H LYS W 484 -2.844 0.421 4.572 1.00 0.00 H new ATOM 0 HA LYS W 484 -0.956 2.465 5.427 1.00 0.00 H new ATOM 0 HB2 LYS W 484 -1.678 0.730 7.357 1.00 0.00 H new ATOM 0 HB3 LYS W 484 -0.516 -0.290 6.533 1.00 0.00 H new ATOM 0 HG2 LYS W 484 1.063 1.814 6.713 1.00 0.00 H new ATOM 0 HG3 LYS W 484 -0.055 2.325 7.962 1.00 0.00 H new ATOM 0 HD2 LYS W 484 0.940 -0.503 8.083 1.00 0.00 H new ATOM 0 HD3 LYS W 484 2.081 0.766 8.478 1.00 0.00 H new ATOM 0 HE2 LYS W 484 -0.034 1.633 9.936 1.00 0.00 H new ATOM 0 HE3 LYS W 484 -0.400 -0.081 9.920 1.00 0.00 H new ATOM 0 HZ1 LYS W 484 0.959 0.507 11.819 1.00 0.00 H new ATOM 0 HZ2 LYS W 484 1.820 -0.534 10.791 1.00 0.00 H new ATOM 0 HZ3 LYS W 484 2.174 1.126 10.807 1.00 0.00 H new ATOM 543 N THR W 485 0.522 1.602 3.660 1.00 0.00 N ATOM 544 CA THR W 485 1.382 1.143 2.576 1.00 0.00 C ATOM 545 C THR W 485 2.757 0.744 3.104 1.00 0.00 C ATOM 546 O THR W 485 3.102 1.042 4.248 1.00 0.00 O ATOM 547 CB THR W 485 1.555 2.224 1.492 1.00 0.00 C ATOM 548 OG1 THR W 485 2.653 1.889 0.636 1.00 0.00 O ATOM 549 CG2 THR W 485 1.795 3.589 2.118 1.00 0.00 C ATOM 0 H THR W 485 0.645 2.583 3.909 1.00 0.00 H new ATOM 0 HA THR W 485 0.895 0.275 2.132 1.00 0.00 H new ATOM 0 HB THR W 485 0.636 2.267 0.907 1.00 0.00 H new ATOM 0 HG1 THR W 485 2.311 1.531 -0.210 1.00 0.00 H new ATOM 0 HG21 THR W 485 1.914 4.334 1.331 1.00 0.00 H new ATOM 0 HG22 THR W 485 0.945 3.856 2.745 1.00 0.00 H new ATOM 0 HG23 THR W 485 2.699 3.556 2.726 1.00 0.00 H new ATOM 557 N GLN W 486 3.538 0.067 2.267 1.00 0.00 N ATOM 558 CA GLN W 486 4.871 -0.373 2.659 1.00 0.00 C ATOM 559 C GLN W 486 5.739 -0.638 1.434 1.00 0.00 C ATOM 560 O GLN W 486 5.257 -1.126 0.411 1.00 0.00 O ATOM 561 CB GLN W 486 4.773 -1.638 3.508 1.00 0.00 C ATOM 562 CG GLN W 486 3.826 -2.672 2.927 1.00 0.00 C ATOM 563 CD GLN W 486 4.149 -4.079 3.382 1.00 0.00 C ATOM 564 OE1 GLN W 486 3.693 -4.525 4.434 1.00 0.00 O ATOM 565 NE2 GLN W 486 4.940 -4.785 2.585 1.00 0.00 N ATOM 0 H GLN W 486 3.271 -0.188 1.316 1.00 0.00 H new ATOM 0 HA GLN W 486 5.335 0.421 3.244 1.00 0.00 H new ATOM 0 HB2 GLN W 486 5.765 -2.078 3.609 1.00 0.00 H new ATOM 0 HB3 GLN W 486 4.439 -1.371 4.511 1.00 0.00 H new ATOM 0 HG2 GLN W 486 2.804 -2.426 3.216 1.00 0.00 H new ATOM 0 HG3 GLN W 486 3.869 -2.627 1.839 1.00 0.00 H new ATOM 0 HE21 GLN W 486 5.294 -4.372 1.722 1.00 0.00 H new ATOM 0 HE22 GLN W 486 5.194 -5.741 2.835 1.00 0.00 H new ATOM 574 N TRP W 487 7.023 -0.314 1.544 1.00 0.00 N ATOM 575 CA TRP W 487 7.961 -0.517 0.447 1.00 0.00 C ATOM 576 C TRP W 487 8.250 -2.001 0.245 1.00 0.00 C ATOM 577 O TRP W 487 8.355 -2.476 -0.886 1.00 0.00 O ATOM 578 CB TRP W 487 9.266 0.235 0.720 1.00 0.00 C ATOM 579 CG TRP W 487 9.369 1.540 -0.007 1.00 0.00 C ATOM 580 CD1 TRP W 487 9.767 2.737 0.513 1.00 0.00 C ATOM 581 CD2 TRP W 487 9.070 1.781 -1.387 1.00 0.00 C ATOM 582 NE1 TRP W 487 9.736 3.709 -0.458 1.00 0.00 N ATOM 583 CE2 TRP W 487 9.310 3.147 -1.634 1.00 0.00 C ATOM 584 CE3 TRP W 487 8.623 0.976 -2.439 1.00 0.00 C ATOM 585 CZ2 TRP W 487 9.120 3.723 -2.887 1.00 0.00 C ATOM 586 CZ3 TRP W 487 8.434 1.550 -3.683 1.00 0.00 C ATOM 587 CH2 TRP W 487 8.682 2.911 -3.897 1.00 0.00 C ATOM 0 H TRP W 487 7.438 0.091 2.383 1.00 0.00 H new ATOM 0 HA TRP W 487 7.507 -0.127 -0.464 1.00 0.00 H new ATOM 0 HB2 TRP W 487 9.353 0.417 1.791 1.00 0.00 H new ATOM 0 HB3 TRP W 487 10.107 -0.398 0.435 1.00 0.00 H new ATOM 0 HD1 TRP W 487 10.063 2.897 1.539 1.00 0.00 H new ATOM 0 HE1 TRP W 487 9.989 4.688 -0.326 1.00 0.00 H new ATOM 0 HE3 TRP W 487 8.429 -0.075 -2.283 1.00 0.00 H new ATOM 0 HZ2 TRP W 487 9.311 4.772 -3.056 1.00 0.00 H new ATOM 0 HZ3 TRP W 487 8.089 0.938 -4.503 1.00 0.00 H new ATOM 0 HH2 TRP W 487 8.524 3.329 -4.880 1.00 0.00 H new ATOM 598 N GLU W 488 8.382 -2.727 1.350 1.00 0.00 N ATOM 599 CA GLU W 488 8.665 -4.158 1.299 1.00 0.00 C ATOM 600 C GLU W 488 7.528 -4.920 0.626 1.00 0.00 C ATOM 601 O GLU W 488 6.469 -4.358 0.344 1.00 0.00 O ATOM 602 CB GLU W 488 8.896 -4.704 2.709 1.00 0.00 C ATOM 603 CG GLU W 488 9.940 -5.807 2.769 1.00 0.00 C ATOM 604 CD GLU W 488 11.036 -5.518 3.776 1.00 0.00 C ATOM 605 OE1 GLU W 488 11.907 -4.673 3.481 1.00 0.00 O ATOM 606 OE2 GLU W 488 11.023 -6.136 4.861 1.00 0.00 O ATOM 0 H GLU W 488 8.298 -2.348 2.293 1.00 0.00 H new ATOM 0 HA GLU W 488 9.569 -4.300 0.708 1.00 0.00 H new ATOM 0 HB2 GLU W 488 9.205 -3.886 3.360 1.00 0.00 H new ATOM 0 HB3 GLU W 488 7.953 -5.085 3.101 1.00 0.00 H new ATOM 0 HG2 GLU W 488 9.454 -6.748 3.026 1.00 0.00 H new ATOM 0 HG3 GLU W 488 10.384 -5.936 1.782 1.00 0.00 H new ATOM 613 N ASP W 489 7.755 -6.207 0.376 1.00 0.00 N ATOM 614 CA ASP W 489 6.752 -7.054 -0.260 1.00 0.00 C ATOM 615 C ASP W 489 6.004 -7.884 0.783 1.00 0.00 C ATOM 616 O ASP W 489 6.588 -8.762 1.418 1.00 0.00 O ATOM 617 CB ASP W 489 7.414 -7.980 -1.281 1.00 0.00 C ATOM 618 CG ASP W 489 8.118 -7.217 -2.384 1.00 0.00 C ATOM 619 OD1 ASP W 489 7.425 -6.720 -3.298 1.00 0.00 O ATOM 620 OD2 ASP W 489 9.361 -7.114 -2.335 1.00 0.00 O ATOM 0 H ASP W 489 8.626 -6.686 0.605 1.00 0.00 H new ATOM 0 HA ASP W 489 6.036 -6.410 -0.771 1.00 0.00 H new ATOM 0 HB2 ASP W 489 8.133 -8.622 -0.772 1.00 0.00 H new ATOM 0 HB3 ASP W 489 6.658 -8.632 -1.719 1.00 0.00 H new ATOM 625 N PRO W 490 4.699 -7.619 0.982 1.00 0.00 N ATOM 626 CA PRO W 490 3.888 -8.352 1.959 1.00 0.00 C ATOM 627 C PRO W 490 3.579 -9.777 1.510 1.00 0.00 C ATOM 628 O PRO W 490 3.481 -10.689 2.331 1.00 0.00 O ATOM 629 CB PRO W 490 2.605 -7.528 2.048 1.00 0.00 C ATOM 630 CG PRO W 490 2.505 -6.832 0.734 1.00 0.00 C ATOM 631 CD PRO W 490 3.916 -6.587 0.276 1.00 0.00 C ATOM 0 HA PRO W 490 4.405 -8.463 2.912 1.00 0.00 H new ATOM 0 HB2 PRO W 490 1.738 -8.165 2.225 1.00 0.00 H new ATOM 0 HB3 PRO W 490 2.650 -6.814 2.871 1.00 0.00 H new ATOM 0 HG2 PRO W 490 1.962 -7.442 0.012 1.00 0.00 H new ATOM 0 HG3 PRO W 490 1.960 -5.893 0.832 1.00 0.00 H new ATOM 0 HD2 PRO W 490 4.008 -6.685 -0.806 1.00 0.00 H new ATOM 0 HD3 PRO W 490 4.252 -5.583 0.535 1.00 0.00 H new ATOM 639 N ARG W 491 3.430 -9.964 0.202 1.00 0.00 N ATOM 640 CA ARG W 491 3.134 -11.282 -0.352 1.00 0.00 C ATOM 641 C ARG W 491 4.365 -12.183 -0.299 1.00 0.00 C ATOM 642 O ARG W 491 4.248 -13.409 -0.286 1.00 0.00 O ATOM 643 CB ARG W 491 2.641 -11.159 -1.797 1.00 0.00 C ATOM 644 CG ARG W 491 3.431 -10.162 -2.628 1.00 0.00 C ATOM 645 CD ARG W 491 3.207 -10.373 -4.117 1.00 0.00 C ATOM 646 NE ARG W 491 3.325 -11.778 -4.495 1.00 0.00 N ATOM 647 CZ ARG W 491 4.486 -12.413 -4.619 1.00 0.00 C ATOM 648 NH1 ARG W 491 5.624 -11.772 -4.391 1.00 0.00 N ATOM 649 NH2 ARG W 491 4.508 -13.691 -4.971 1.00 0.00 N ATOM 0 H ARG W 491 3.509 -9.222 -0.493 1.00 0.00 H new ATOM 0 HA ARG W 491 2.347 -11.732 0.254 1.00 0.00 H new ATOM 0 HB2 ARG W 491 2.692 -12.138 -2.274 1.00 0.00 H new ATOM 0 HB3 ARG W 491 1.592 -10.863 -1.790 1.00 0.00 H new ATOM 0 HG2 ARG W 491 3.139 -9.148 -2.356 1.00 0.00 H new ATOM 0 HG3 ARG W 491 4.493 -10.259 -2.402 1.00 0.00 H new ATOM 0 HD2 ARG W 491 2.218 -10.006 -4.390 1.00 0.00 H new ATOM 0 HD3 ARG W 491 3.932 -9.784 -4.679 1.00 0.00 H new ATOM 0 HE ARG W 491 2.468 -12.302 -4.674 1.00 0.00 H new ATOM 0 HH11 ARG W 491 5.610 -10.789 -4.120 1.00 0.00 H new ATOM 0 HH12 ARG W 491 6.513 -12.262 -4.487 1.00 0.00 H new ATOM 0 HH21 ARG W 491 3.634 -14.187 -5.147 1.00 0.00 H new ATOM 0 HH22 ARG W 491 5.399 -14.178 -5.066 1.00 0.00 H new ATOM 900 N PRO B 614 8.087 5.204 4.273 1.00 0.00 N ATOM 901 CA PRO B 614 7.127 4.389 3.518 1.00 0.00 C ATOM 902 C PRO B 614 6.479 5.169 2.375 1.00 0.00 C ATOM 903 O PRO B 614 6.453 6.399 2.389 1.00 0.00 O ATOM 904 CB PRO B 614 6.076 4.005 4.564 1.00 0.00 C ATOM 905 CG PRO B 614 6.775 4.130 5.873 1.00 0.00 C ATOM 906 CD PRO B 614 7.757 5.253 5.709 1.00 0.00 C ATOM 0 HA PRO B 614 7.607 3.532 3.046 1.00 0.00 H new ATOM 0 HB2 PRO B 614 5.210 4.665 4.514 1.00 0.00 H new ATOM 0 HB3 PRO B 614 5.713 2.990 4.405 1.00 0.00 H new ATOM 0 HG2 PRO B 614 6.068 4.343 6.675 1.00 0.00 H new ATOM 0 HG3 PRO B 614 7.283 3.202 6.135 1.00 0.00 H new ATOM 0 HD2 PRO B 614 7.322 6.212 5.990 1.00 0.00 H new ATOM 0 HD3 PRO B 614 8.641 5.109 6.331 1.00 0.00 H new ATOM 914 N PRO B 615 5.945 4.458 1.366 1.00 0.00 N ATOM 915 CA PRO B 615 5.295 5.088 0.211 1.00 0.00 C ATOM 916 C PRO B 615 4.169 6.034 0.622 1.00 0.00 C ATOM 917 O PRO B 615 3.862 6.169 1.807 1.00 0.00 O ATOM 918 CB PRO B 615 4.736 3.903 -0.581 1.00 0.00 C ATOM 919 CG PRO B 615 5.573 2.741 -0.168 1.00 0.00 C ATOM 920 CD PRO B 615 5.933 2.987 1.270 1.00 0.00 C ATOM 0 HA PRO B 615 5.991 5.704 -0.358 1.00 0.00 H new ATOM 0 HB2 PRO B 615 3.684 3.734 -0.351 1.00 0.00 H new ATOM 0 HB3 PRO B 615 4.804 4.078 -1.655 1.00 0.00 H new ATOM 0 HG2 PRO B 615 5.025 1.805 -0.279 1.00 0.00 H new ATOM 0 HG3 PRO B 615 6.467 2.663 -0.787 1.00 0.00 H new ATOM 0 HD2 PRO B 615 5.204 2.545 1.949 1.00 0.00 H new ATOM 0 HD3 PRO B 615 6.903 2.559 1.521 1.00 0.00 H new ATOM 928 N PRO B 616 3.536 6.705 -0.356 1.00 0.00 N ATOM 929 CA PRO B 616 2.440 7.645 -0.092 1.00 0.00 C ATOM 930 C PRO B 616 1.282 6.991 0.654 1.00 0.00 C ATOM 931 O PRO B 616 0.676 6.038 0.166 1.00 0.00 O ATOM 932 CB PRO B 616 1.994 8.084 -1.491 1.00 0.00 C ATOM 933 CG PRO B 616 3.164 7.814 -2.372 1.00 0.00 C ATOM 934 CD PRO B 616 3.841 6.604 -1.794 1.00 0.00 C ATOM 0 HA PRO B 616 2.760 8.470 0.544 1.00 0.00 H new ATOM 0 HB2 PRO B 616 1.117 7.526 -1.818 1.00 0.00 H new ATOM 0 HB3 PRO B 616 1.724 9.140 -1.506 1.00 0.00 H new ATOM 0 HG2 PRO B 616 2.847 7.631 -3.399 1.00 0.00 H new ATOM 0 HG3 PRO B 616 3.841 8.668 -2.395 1.00 0.00 H new ATOM 0 HD2 PRO B 616 3.453 5.681 -2.224 1.00 0.00 H new ATOM 0 HD3 PRO B 616 4.915 6.616 -1.980 1.00 0.00 H new ATOM 942 N ASN B 617 0.978 7.514 1.838 1.00 0.00 N ATOM 943 CA ASN B 617 -0.111 6.982 2.650 1.00 0.00 C ATOM 944 C ASN B 617 -1.438 7.067 1.903 1.00 0.00 C ATOM 945 O ASN B 617 -1.627 7.935 1.050 1.00 0.00 O ATOM 946 CB ASN B 617 -0.210 7.742 3.975 1.00 0.00 C ATOM 947 CG ASN B 617 -1.105 7.042 4.978 1.00 0.00 C ATOM 948 OD1 ASN B 617 -2.100 7.604 5.439 1.00 0.00 O ATOM 949 ND2 ASN B 617 -0.757 5.808 5.322 1.00 0.00 N ATOM 0 H ASN B 617 1.469 8.304 2.256 1.00 0.00 H new ATOM 0 HA ASN B 617 0.104 5.934 2.857 1.00 0.00 H new ATOM 0 HB2 ASN B 617 0.787 7.857 4.400 1.00 0.00 H new ATOM 0 HB3 ASN B 617 -0.594 8.745 3.788 1.00 0.00 H new ATOM 0 HD21 ASN B 617 -1.322 5.287 5.993 1.00 0.00 H new ATOM 0 HD22 ASN B 617 0.075 5.381 4.916 1.00 0.00 H new ATOM 956 N TYR B 618 -2.353 6.161 2.226 1.00 0.00 N ATOM 957 CA TYR B 618 -3.662 6.133 1.583 1.00 0.00 C ATOM 958 C TYR B 618 -4.435 7.416 1.869 1.00 0.00 C ATOM 959 O TYR B 618 -5.190 7.899 1.024 1.00 0.00 O ATOM 960 CB TYR B 618 -4.463 4.922 2.063 1.00 0.00 C ATOM 961 CG TYR B 618 -5.843 4.822 1.453 1.00 0.00 C ATOM 962 CD1 TYR B 618 -6.044 4.164 0.245 1.00 0.00 C ATOM 963 CD2 TYR B 618 -6.945 5.387 2.083 1.00 0.00 C ATOM 964 CE1 TYR B 618 -7.304 4.070 -0.314 1.00 0.00 C ATOM 965 CE2 TYR B 618 -8.208 5.297 1.529 1.00 0.00 C ATOM 966 CZ TYR B 618 -8.381 4.638 0.330 1.00 0.00 C ATOM 967 OH TYR B 618 -9.638 4.546 -0.225 1.00 0.00 O ATOM 0 H TYR B 618 -2.213 5.436 2.929 1.00 0.00 H new ATOM 0 HA TYR B 618 -3.510 6.055 0.507 1.00 0.00 H new ATOM 0 HB2 TYR B 618 -3.906 4.014 1.830 1.00 0.00 H new ATOM 0 HB3 TYR B 618 -4.558 4.968 3.148 1.00 0.00 H new ATOM 0 HD1 TYR B 618 -5.202 3.719 -0.265 1.00 0.00 H new ATOM 0 HD2 TYR B 618 -6.812 5.905 3.021 1.00 0.00 H new ATOM 0 HE1 TYR B 618 -7.444 3.553 -1.252 1.00 0.00 H new ATOM 0 HE2 TYR B 618 -9.055 5.740 2.032 1.00 0.00 H new ATOM 0 HH TYR B 618 -10.286 4.998 0.355 1.00 0.00 H new ATOM 977 N ASP B 619 -4.242 7.964 3.065 1.00 0.00 N ATOM 978 CA ASP B 619 -4.921 9.193 3.459 1.00 0.00 C ATOM 979 C ASP B 619 -4.476 10.362 2.586 1.00 0.00 C ATOM 980 O ASP B 619 -5.214 11.330 2.405 1.00 0.00 O ATOM 981 CB ASP B 619 -4.644 9.505 4.931 1.00 0.00 C ATOM 982 CG ASP B 619 -5.897 9.902 5.684 1.00 0.00 C ATOM 983 OD1 ASP B 619 -6.325 11.069 5.551 1.00 0.00 O ATOM 984 OD2 ASP B 619 -6.452 9.049 6.408 1.00 0.00 O ATOM 0 H ASP B 619 -3.622 7.577 3.777 1.00 0.00 H new ATOM 0 HA ASP B 619 -5.993 9.047 3.322 1.00 0.00 H new ATOM 0 HB2 ASP B 619 -4.199 8.631 5.407 1.00 0.00 H new ATOM 0 HB3 ASP B 619 -3.913 10.311 4.997 1.00 0.00 H new ATOM 989 N SER B 620 -3.265 10.264 2.047 1.00 0.00 N ATOM 990 CA SER B 620 -2.721 11.312 1.192 1.00 0.00 C ATOM 991 C SER B 620 -2.925 10.981 -0.284 1.00 0.00 C ATOM 992 O SER B 620 -2.911 11.869 -1.136 1.00 0.00 O ATOM 993 CB SER B 620 -1.232 11.516 1.480 1.00 0.00 C ATOM 994 OG SER B 620 -0.912 12.894 1.560 1.00 0.00 O ATOM 0 H SER B 620 -2.642 9.469 2.188 1.00 0.00 H new ATOM 0 HA SER B 620 -3.257 12.235 1.413 1.00 0.00 H new ATOM 0 HB2 SER B 620 -0.969 11.023 2.416 1.00 0.00 H new ATOM 0 HB3 SER B 620 -0.639 11.047 0.695 1.00 0.00 H new ATOM 0 HG SER B 620 0.045 12.997 1.746 1.00 0.00 H new ATOM 1000 N LEU B 621 -3.117 9.698 -0.583 1.00 0.00 N ATOM 1001 CA LEU B 621 -3.325 9.260 -1.958 1.00 0.00 C ATOM 1002 C LEU B 621 -4.710 9.663 -2.451 1.00 0.00 C ATOM 1003 O LEU B 621 -4.792 10.574 -3.301 1.00 0.00 O ATOM 1004 CB LEU B 621 -3.154 7.743 -2.065 1.00 0.00 C ATOM 1005 CG LEU B 621 -1.749 7.272 -2.445 1.00 0.00 C ATOM 1006 CD1 LEU B 621 -1.700 5.754 -2.535 1.00 0.00 C ATOM 1007 CD2 LEU B 621 -1.317 7.900 -3.762 1.00 0.00 C ATOM 1008 OXT LEU B 621 -5.701 9.065 -1.982 1.00 0.00 O ATOM 0 H LEU B 621 -3.133 8.947 0.107 1.00 0.00 H new ATOM 0 HA LEU B 621 -2.578 9.747 -2.585 1.00 0.00 H new ATOM 0 HB2 LEU B 621 -3.424 7.294 -1.109 1.00 0.00 H new ATOM 0 HB3 LEU B 621 -3.859 7.365 -2.805 1.00 0.00 H new ATOM 0 HG LEU B 621 -1.056 7.591 -1.667 1.00 0.00 H new ATOM 0 HD11 LEU B 621 -0.693 5.438 -2.806 1.00 0.00 H new ATOM 0 HD12 LEU B 621 -1.968 5.323 -1.570 1.00 0.00 H new ATOM 0 HD13 LEU B 621 -2.404 5.412 -3.293 1.00 0.00 H new ATOM 0 HD21 LEU B 621 -0.315 7.555 -4.018 1.00 0.00 H new ATOM 0 HD22 LEU B 621 -2.013 7.610 -4.549 1.00 0.00 H new ATOM 0 HD23 LEU B 621 -1.313 8.986 -3.663 1.00 0.00 H new