USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=8 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= -1.27 K(o=-1.7,f=-4.5!) USER MOD Set 1.2: W 481 ASN :FLIP amide:sc= -0.386 F(o=-3.5,f=-1.7) USER MOD Single : B 617 ASN : amide:sc= -0.992 K(o=-0.99,f=-2.2!) 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 27:sc= 0.277 USER MOD Single : W 470 HIS : no HD1:sc= -0.95 K(o=-0.95,f=-1.5) USER MOD Single : W 471 THR OG1 : rot 180:sc= 0.0598 USER MOD Single : W 480 HIS : no HD1:sc= -0.205 X(o=-0.2,f=-0.0064) USER MOD Single : W 483 LYS NZ :NH3+ 151:sc= 0.0733 (180deg=0) USER MOD Single : W 484 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : W 485 THR OG1 : rot 161:sc= 1.01 USER MOD Single : W 486 GLN :FLIP amide:sc= -0.684 F(o=-1.7!,f=-0.68) USER MOD ----------------------------------------------------------------- ATOM 126 N PRO W 460 -2.986 -12.000 -7.377 1.00 0.00 N ATOM 127 CA PRO W 460 -2.974 -10.538 -7.416 1.00 0.00 C ATOM 128 C PRO W 460 -2.733 -9.939 -6.036 1.00 0.00 C ATOM 129 O PRO W 460 -3.632 -9.342 -5.442 1.00 0.00 O ATOM 130 CB PRO W 460 -4.378 -10.201 -7.909 1.00 0.00 C ATOM 131 CG PRO W 460 -5.230 -11.306 -7.386 1.00 0.00 C ATOM 132 CD PRO W 460 -4.361 -12.539 -7.363 1.00 0.00 C ATOM 0 HA PRO W 460 -2.178 -10.140 -8.045 1.00 0.00 H new ATOM 0 HB2 PRO W 460 -4.709 -9.233 -7.534 1.00 0.00 H new ATOM 0 HB3 PRO W 460 -4.416 -10.151 -8.997 1.00 0.00 H new ATOM 0 HG2 PRO W 460 -5.599 -11.072 -6.387 1.00 0.00 H new ATOM 0 HG3 PRO W 460 -6.103 -11.458 -8.021 1.00 0.00 H new ATOM 0 HD2 PRO W 460 -4.545 -13.142 -6.474 1.00 0.00 H new ATOM 0 HD3 PRO W 460 -4.549 -13.178 -8.226 1.00 0.00 H new ATOM 140 N LEU W 461 -1.517 -10.112 -5.524 1.00 0.00 N ATOM 141 CA LEU W 461 -1.164 -9.599 -4.205 1.00 0.00 C ATOM 142 C LEU W 461 -2.044 -10.241 -3.137 1.00 0.00 C ATOM 143 O LEU W 461 -2.926 -11.041 -3.451 1.00 0.00 O ATOM 144 CB LEU W 461 -1.317 -8.076 -4.160 1.00 0.00 C ATOM 145 CG LEU W 461 -1.154 -7.363 -5.504 1.00 0.00 C ATOM 146 CD1 LEU W 461 -1.188 -5.854 -5.312 1.00 0.00 C ATOM 147 CD2 LEU W 461 0.141 -7.789 -6.179 1.00 0.00 C ATOM 0 H LEU W 461 -0.761 -10.603 -6.002 1.00 0.00 H new ATOM 0 HA LEU W 461 -0.122 -9.851 -4.007 1.00 0.00 H new ATOM 0 HB2 LEU W 461 -2.302 -7.838 -3.758 1.00 0.00 H new ATOM 0 HB3 LEU W 461 -0.582 -7.674 -3.462 1.00 0.00 H new ATOM 0 HG LEU W 461 -1.986 -7.646 -6.150 1.00 0.00 H new ATOM 0 HD11 LEU W 461 -1.071 -5.362 -6.277 1.00 0.00 H new ATOM 0 HD12 LEU W 461 -2.142 -5.565 -4.871 1.00 0.00 H new ATOM 0 HD13 LEU W 461 -0.376 -5.553 -4.650 1.00 0.00 H new ATOM 0 HD21 LEU W 461 0.241 -7.272 -7.134 1.00 0.00 H new ATOM 0 HD22 LEU W 461 0.986 -7.535 -5.539 1.00 0.00 H new ATOM 0 HD23 LEU W 461 0.126 -8.866 -6.349 1.00 0.00 H new ATOM 159 N PRO W 462 -1.823 -9.901 -1.857 1.00 0.00 N ATOM 160 CA PRO W 462 -2.606 -10.448 -0.756 1.00 0.00 C ATOM 161 C PRO W 462 -3.978 -9.787 -0.645 1.00 0.00 C ATOM 162 O PRO W 462 -4.257 -8.802 -1.328 1.00 0.00 O ATOM 163 CB PRO W 462 -1.758 -10.155 0.492 1.00 0.00 C ATOM 164 CG PRO W 462 -0.537 -9.423 0.021 1.00 0.00 C ATOM 165 CD PRO W 462 -0.807 -8.957 -1.384 1.00 0.00 C ATOM 0 HA PRO W 462 -2.808 -11.510 -0.893 1.00 0.00 H new ATOM 0 HB2 PRO W 462 -2.318 -9.553 1.208 1.00 0.00 H new ATOM 0 HB3 PRO W 462 -1.483 -11.080 0.999 1.00 0.00 H new ATOM 0 HG2 PRO W 462 -0.322 -8.576 0.672 1.00 0.00 H new ATOM 0 HG3 PRO W 462 0.336 -10.075 0.048 1.00 0.00 H new ATOM 0 HD2 PRO W 462 -1.170 -7.930 -1.405 1.00 0.00 H new ATOM 0 HD3 PRO W 462 0.092 -8.990 -2.000 1.00 0.00 H new ATOM 173 N PRO W 463 -4.859 -10.326 0.216 1.00 0.00 N ATOM 174 CA PRO W 463 -6.211 -9.785 0.406 1.00 0.00 C ATOM 175 C PRO W 463 -6.203 -8.386 1.013 1.00 0.00 C ATOM 176 O PRO W 463 -5.481 -8.118 1.973 1.00 0.00 O ATOM 177 CB PRO W 463 -6.869 -10.781 1.366 1.00 0.00 C ATOM 178 CG PRO W 463 -5.736 -11.455 2.060 1.00 0.00 C ATOM 179 CD PRO W 463 -4.610 -11.503 1.067 1.00 0.00 C ATOM 0 HA PRO W 463 -6.737 -9.678 -0.543 1.00 0.00 H new ATOM 0 HB2 PRO W 463 -7.520 -10.272 2.077 1.00 0.00 H new ATOM 0 HB3 PRO W 463 -7.485 -11.500 0.827 1.00 0.00 H new ATOM 0 HG2 PRO W 463 -5.444 -10.905 2.954 1.00 0.00 H new ATOM 0 HG3 PRO W 463 -6.016 -12.458 2.380 1.00 0.00 H new ATOM 0 HD2 PRO W 463 -3.638 -11.447 1.558 1.00 0.00 H new ATOM 0 HD3 PRO W 463 -4.622 -12.427 0.489 1.00 0.00 H new ATOM 187 N GLY W 464 -7.016 -7.498 0.446 1.00 0.00 N ATOM 188 CA GLY W 464 -7.094 -6.136 0.945 1.00 0.00 C ATOM 189 C GLY W 464 -5.922 -5.271 0.511 1.00 0.00 C ATOM 190 O GLY W 464 -5.871 -4.085 0.833 1.00 0.00 O ATOM 0 H GLY W 464 -7.622 -7.698 -0.350 1.00 0.00 H new ATOM 0 HA2 GLY W 464 -8.021 -5.681 0.597 1.00 0.00 H new ATOM 0 HA3 GLY W 464 -7.138 -6.157 2.034 1.00 0.00 H new ATOM 194 N TRP W 465 -4.975 -5.860 -0.217 1.00 0.00 N ATOM 195 CA TRP W 465 -3.805 -5.126 -0.681 1.00 0.00 C ATOM 196 C TRP W 465 -4.020 -4.565 -2.081 1.00 0.00 C ATOM 197 O TRP W 465 -4.980 -4.918 -2.767 1.00 0.00 O ATOM 198 CB TRP W 465 -2.578 -6.031 -0.662 1.00 0.00 C ATOM 199 CG TRP W 465 -2.025 -6.239 0.707 1.00 0.00 C ATOM 200 CD1 TRP W 465 -2.429 -7.160 1.629 1.00 0.00 C ATOM 201 CD2 TRP W 465 -0.965 -5.500 1.311 1.00 0.00 C ATOM 202 NE1 TRP W 465 -1.676 -7.041 2.770 1.00 0.00 N ATOM 203 CE2 TRP W 465 -0.769 -6.027 2.597 1.00 0.00 C ATOM 204 CE3 TRP W 465 -0.157 -4.443 0.884 1.00 0.00 C ATOM 205 CZ2 TRP W 465 0.198 -5.533 3.462 1.00 0.00 C ATOM 206 CZ3 TRP W 465 0.804 -3.951 1.745 1.00 0.00 C ATOM 207 CH2 TRP W 465 0.977 -4.499 3.022 1.00 0.00 C ATOM 0 H TRP W 465 -4.997 -6.841 -0.496 1.00 0.00 H new ATOM 0 HA TRP W 465 -3.645 -4.287 -0.004 1.00 0.00 H new ATOM 0 HB2 TRP W 465 -2.840 -6.998 -1.092 1.00 0.00 H new ATOM 0 HB3 TRP W 465 -1.805 -5.599 -1.298 1.00 0.00 H new ATOM 0 HD1 TRP W 465 -3.224 -7.877 1.483 1.00 0.00 H new ATOM 0 HE1 TRP W 465 -1.775 -7.613 3.609 1.00 0.00 H new ATOM 0 HE3 TRP W 465 -0.282 -4.019 -0.101 1.00 0.00 H new ATOM 0 HZ2 TRP W 465 0.330 -5.951 4.449 1.00 0.00 H new ATOM 0 HZ3 TRP W 465 1.432 -3.131 1.429 1.00 0.00 H new ATOM 0 HH2 TRP W 465 1.740 -4.097 3.672 1.00 0.00 H new ATOM 218 N GLU W 466 -3.117 -3.684 -2.495 1.00 0.00 N ATOM 219 CA GLU W 466 -3.193 -3.059 -3.808 1.00 0.00 C ATOM 220 C GLU W 466 -1.804 -2.666 -4.302 1.00 0.00 C ATOM 221 O GLU W 466 -0.971 -2.193 -3.528 1.00 0.00 O ATOM 222 CB GLU W 466 -4.091 -1.823 -3.750 1.00 0.00 C ATOM 223 CG GLU W 466 -5.382 -1.969 -4.538 1.00 0.00 C ATOM 224 CD GLU W 466 -5.176 -1.802 -6.031 1.00 0.00 C ATOM 225 OE1 GLU W 466 -4.245 -2.432 -6.576 1.00 0.00 O ATOM 226 OE2 GLU W 466 -5.946 -1.043 -6.656 1.00 0.00 O ATOM 0 H GLU W 466 -2.319 -3.385 -1.935 1.00 0.00 H new ATOM 0 HA GLU W 466 -3.618 -3.780 -4.506 1.00 0.00 H new ATOM 0 HB2 GLU W 466 -4.333 -1.609 -2.709 1.00 0.00 H new ATOM 0 HB3 GLU W 466 -3.538 -0.965 -4.131 1.00 0.00 H new ATOM 0 HG2 GLU W 466 -5.814 -2.950 -4.342 1.00 0.00 H new ATOM 0 HG3 GLU W 466 -6.102 -1.229 -4.189 1.00 0.00 H new ATOM 233 N GLU W 467 -1.561 -2.854 -5.593 1.00 0.00 N ATOM 234 CA GLU W 467 -0.274 -2.505 -6.182 1.00 0.00 C ATOM 235 C GLU W 467 -0.311 -1.089 -6.751 1.00 0.00 C ATOM 236 O GLU W 467 -0.860 -0.859 -7.830 1.00 0.00 O ATOM 237 CB GLU W 467 0.096 -3.502 -7.281 1.00 0.00 C ATOM 238 CG GLU W 467 -0.860 -3.487 -8.463 1.00 0.00 C ATOM 239 CD GLU W 467 -0.828 -4.781 -9.254 1.00 0.00 C ATOM 240 OE1 GLU W 467 -1.018 -5.854 -8.645 1.00 0.00 O ATOM 241 OE2 GLU W 467 -0.613 -4.719 -10.483 1.00 0.00 O ATOM 0 H GLU W 467 -2.236 -3.245 -6.251 1.00 0.00 H new ATOM 0 HA GLU W 467 0.483 -2.546 -5.399 1.00 0.00 H new ATOM 0 HB2 GLU W 467 1.103 -3.282 -7.636 1.00 0.00 H new ATOM 0 HB3 GLU W 467 0.120 -4.506 -6.856 1.00 0.00 H new ATOM 0 HG2 GLU W 467 -1.874 -3.310 -8.104 1.00 0.00 H new ATOM 0 HG3 GLU W 467 -0.605 -2.656 -9.121 1.00 0.00 H new ATOM 248 N ARG W 468 0.273 -0.143 -6.023 1.00 0.00 N ATOM 249 CA ARG W 468 0.302 1.248 -6.461 1.00 0.00 C ATOM 250 C ARG W 468 1.686 1.626 -6.980 1.00 0.00 C ATOM 251 O ARG W 468 2.701 1.162 -6.461 1.00 0.00 O ATOM 252 CB ARG W 468 -0.095 2.176 -5.310 1.00 0.00 C ATOM 253 CG ARG W 468 -1.576 2.514 -5.281 1.00 0.00 C ATOM 254 CD ARG W 468 -1.841 3.908 -5.827 1.00 0.00 C ATOM 255 NE ARG W 468 -1.843 3.933 -7.287 1.00 0.00 N ATOM 256 CZ ARG W 468 -1.819 5.051 -8.005 1.00 0.00 C ATOM 257 NH1 ARG W 468 -1.796 6.231 -7.400 1.00 0.00 N ATOM 258 NH2 ARG W 468 -1.820 4.990 -9.329 1.00 0.00 N ATOM 0 H ARG W 468 0.732 -0.314 -5.128 1.00 0.00 H new ATOM 0 HA ARG W 468 -0.415 1.362 -7.274 1.00 0.00 H new ATOM 0 HB2 ARG W 468 0.180 1.707 -4.365 1.00 0.00 H new ATOM 0 HB3 ARG W 468 0.478 3.100 -5.386 1.00 0.00 H new ATOM 0 HG2 ARG W 468 -2.129 1.781 -5.868 1.00 0.00 H new ATOM 0 HG3 ARG W 468 -1.946 2.447 -4.258 1.00 0.00 H new ATOM 0 HD2 ARG W 468 -2.802 4.265 -5.457 1.00 0.00 H new ATOM 0 HD3 ARG W 468 -1.081 4.594 -5.454 1.00 0.00 H new ATOM 0 HE ARG W 468 -1.864 3.042 -7.784 1.00 0.00 H new ATOM 0 HH11 ARG W 468 -1.797 6.282 -6.381 1.00 0.00 H new ATOM 0 HH12 ARG W 468 -1.778 7.088 -7.953 1.00 0.00 H new ATOM 0 HH21 ARG W 468 -1.839 4.084 -9.798 1.00 0.00 H new ATOM 0 HH22 ARG W 468 -1.802 5.849 -9.879 1.00 0.00 H new ATOM 272 N THR W 469 1.718 2.466 -8.009 1.00 0.00 N ATOM 273 CA THR W 469 2.977 2.903 -8.603 1.00 0.00 C ATOM 274 C THR W 469 3.522 4.141 -7.900 1.00 0.00 C ATOM 275 O THR W 469 2.825 5.146 -7.760 1.00 0.00 O ATOM 276 CB THR W 469 2.812 3.210 -10.102 1.00 0.00 C ATOM 277 OG1 THR W 469 1.803 4.211 -10.288 1.00 0.00 O ATOM 278 CG2 THR W 469 2.436 1.955 -10.875 1.00 0.00 C ATOM 0 H THR W 469 0.886 2.858 -8.450 1.00 0.00 H new ATOM 0 HA THR W 469 3.683 2.082 -8.481 1.00 0.00 H new ATOM 0 HB THR W 469 3.765 3.578 -10.482 1.00 0.00 H new ATOM 0 HG1 THR W 469 1.747 4.772 -9.487 1.00 0.00 H new ATOM 0 HG21 THR W 469 2.325 2.198 -11.932 1.00 0.00 H new ATOM 0 HG22 THR W 469 3.219 1.206 -10.755 1.00 0.00 H new ATOM 0 HG23 THR W 469 1.494 1.561 -10.493 1.00 0.00 H new ATOM 286 N HIS W 470 4.775 4.063 -7.462 1.00 0.00 N ATOM 287 CA HIS W 470 5.418 5.178 -6.774 1.00 0.00 C ATOM 288 C HIS W 470 5.864 6.247 -7.767 1.00 0.00 C ATOM 289 O HIS W 470 5.953 5.996 -8.969 1.00 0.00 O ATOM 290 CB HIS W 470 6.618 4.680 -5.966 1.00 0.00 C ATOM 291 CG HIS W 470 7.049 5.629 -4.890 1.00 0.00 C ATOM 292 ND1 HIS W 470 6.362 5.727 -3.705 1.00 0.00 N ATOM 293 CD2 HIS W 470 8.095 6.491 -4.868 1.00 0.00 C ATOM 294 CE1 HIS W 470 6.999 6.639 -2.991 1.00 0.00 C ATOM 295 NE2 HIS W 470 8.056 7.130 -3.656 1.00 0.00 N ATOM 0 H HIS W 470 5.366 3.239 -7.571 1.00 0.00 H new ATOM 0 HA HIS W 470 4.691 5.623 -6.095 1.00 0.00 H new ATOM 0 HB2 HIS W 470 6.369 3.720 -5.514 1.00 0.00 H new ATOM 0 HB3 HIS W 470 7.455 4.506 -6.643 1.00 0.00 H new ATOM 0 HD2 HIS W 470 8.820 6.645 -5.654 1.00 0.00 H new ATOM 0 HE1 HIS W 470 6.706 6.949 -1.999 1.00 0.00 H new ATOM 0 HE2 HIS W 470 8.706 7.842 -3.323 1.00 0.00 H new ATOM 303 N THR W 471 6.145 7.441 -7.255 1.00 0.00 N ATOM 304 CA THR W 471 6.582 8.553 -8.094 1.00 0.00 C ATOM 305 C THR W 471 7.837 8.193 -8.884 1.00 0.00 C ATOM 306 O THR W 471 8.113 8.782 -9.929 1.00 0.00 O ATOM 307 CB THR W 471 6.865 9.813 -7.255 1.00 0.00 C ATOM 308 OG1 THR W 471 5.997 9.850 -6.115 1.00 0.00 O ATOM 309 CG2 THR W 471 6.672 11.073 -8.086 1.00 0.00 C ATOM 0 H THR W 471 6.078 7.664 -6.262 1.00 0.00 H new ATOM 0 HA THR W 471 5.767 8.760 -8.788 1.00 0.00 H new ATOM 0 HB THR W 471 7.902 9.773 -6.921 1.00 0.00 H new ATOM 0 HG1 THR W 471 6.185 10.654 -5.586 1.00 0.00 H new ATOM 0 HG21 THR W 471 6.878 11.949 -7.471 1.00 0.00 H new ATOM 0 HG22 THR W 471 7.355 11.057 -8.935 1.00 0.00 H new ATOM 0 HG23 THR W 471 5.645 11.117 -8.448 1.00 0.00 H new ATOM 317 N ASP W 472 8.593 7.225 -8.378 1.00 0.00 N ATOM 318 CA ASP W 472 9.822 6.788 -9.036 1.00 0.00 C ATOM 319 C ASP W 472 9.551 5.679 -10.054 1.00 0.00 C ATOM 320 O ASP W 472 10.415 5.354 -10.868 1.00 0.00 O ATOM 321 CB ASP W 472 10.833 6.303 -7.997 1.00 0.00 C ATOM 322 CG ASP W 472 11.851 7.368 -7.639 1.00 0.00 C ATOM 323 OD1 ASP W 472 12.087 8.269 -8.472 1.00 0.00 O ATOM 324 OD2 ASP W 472 12.413 7.302 -6.525 1.00 0.00 O ATOM 0 H ASP W 472 8.378 6.727 -7.514 1.00 0.00 H new ATOM 0 HA ASP W 472 10.233 7.644 -9.571 1.00 0.00 H new ATOM 0 HB2 ASP W 472 10.303 5.993 -7.096 1.00 0.00 H new ATOM 0 HB3 ASP W 472 11.351 5.424 -8.381 1.00 0.00 H new ATOM 329 N GLY W 473 8.353 5.100 -10.005 1.00 0.00 N ATOM 330 CA GLY W 473 8.008 4.036 -10.931 1.00 0.00 C ATOM 331 C GLY W 473 7.919 2.681 -10.256 1.00 0.00 C ATOM 332 O GLY W 473 7.319 1.751 -10.795 1.00 0.00 O ATOM 0 H GLY W 473 7.618 5.348 -9.343 1.00 0.00 H new ATOM 0 HA2 GLY W 473 7.053 4.266 -11.403 1.00 0.00 H new ATOM 0 HA3 GLY W 473 8.754 3.994 -11.725 1.00 0.00 H new ATOM 336 N ARG W 474 8.513 2.568 -9.071 1.00 0.00 N ATOM 337 CA ARG W 474 8.490 1.317 -8.324 1.00 0.00 C ATOM 338 C ARG W 474 7.129 1.111 -7.667 1.00 0.00 C ATOM 339 O ARG W 474 6.690 1.931 -6.859 1.00 0.00 O ATOM 340 CB ARG W 474 9.596 1.310 -7.268 1.00 0.00 C ATOM 341 CG ARG W 474 10.982 1.548 -7.847 1.00 0.00 C ATOM 342 CD ARG W 474 12.026 1.708 -6.754 1.00 0.00 C ATOM 343 NE ARG W 474 13.385 1.604 -7.280 1.00 0.00 N ATOM 344 CZ ARG W 474 14.453 2.120 -6.679 1.00 0.00 C ATOM 345 NH1 ARG W 474 14.324 2.771 -5.530 1.00 0.00 N ATOM 346 NH2 ARG W 474 15.653 1.984 -7.227 1.00 0.00 N ATOM 0 H ARG W 474 9.015 3.327 -8.609 1.00 0.00 H new ATOM 0 HA ARG W 474 8.665 0.496 -9.019 1.00 0.00 H new ATOM 0 HB2 ARG W 474 9.384 2.078 -6.524 1.00 0.00 H new ATOM 0 HB3 ARG W 474 9.587 0.352 -6.748 1.00 0.00 H new ATOM 0 HG2 ARG W 474 11.255 0.713 -8.492 1.00 0.00 H new ATOM 0 HG3 ARG W 474 10.968 2.442 -8.471 1.00 0.00 H new ATOM 0 HD2 ARG W 474 11.898 2.675 -6.268 1.00 0.00 H new ATOM 0 HD3 ARG W 474 11.873 0.945 -5.991 1.00 0.00 H new ATOM 0 HE ARG W 474 13.523 1.106 -8.160 1.00 0.00 H new ATOM 0 HH11 ARG W 474 13.403 2.877 -5.105 1.00 0.00 H new ATOM 0 HH12 ARG W 474 15.146 3.165 -5.072 1.00 0.00 H new ATOM 0 HH21 ARG W 474 15.757 1.484 -8.110 1.00 0.00 H new ATOM 0 HH22 ARG W 474 16.472 2.380 -6.766 1.00 0.00 H new ATOM 360 N VAL W 475 6.459 0.022 -8.028 1.00 0.00 N ATOM 361 CA VAL W 475 5.140 -0.278 -7.484 1.00 0.00 C ATOM 362 C VAL W 475 5.230 -0.886 -6.085 1.00 0.00 C ATOM 363 O VAL W 475 5.699 -2.012 -5.914 1.00 0.00 O ATOM 364 CB VAL W 475 4.367 -1.242 -8.402 1.00 0.00 C ATOM 365 CG1 VAL W 475 5.075 -2.602 -8.468 1.00 0.00 C ATOM 366 CG2 VAL W 475 2.908 -1.351 -7.943 1.00 0.00 C ATOM 0 H VAL W 475 6.807 -0.667 -8.694 1.00 0.00 H new ATOM 0 HA VAL W 475 4.606 0.670 -7.422 1.00 0.00 H new ATOM 0 HB VAL W 475 4.353 -0.848 -9.418 1.00 0.00 H new ATOM 0 HG11 VAL W 475 4.516 -3.272 -9.121 1.00 0.00 H new ATOM 0 HG12 VAL W 475 6.083 -2.469 -8.862 1.00 0.00 H new ATOM 0 HG13 VAL W 475 5.130 -3.032 -7.468 1.00 0.00 H new ATOM 0 HG21 VAL W 475 2.370 -2.035 -8.599 1.00 0.00 H new ATOM 0 HG22 VAL W 475 2.875 -1.728 -6.921 1.00 0.00 H new ATOM 0 HG23 VAL W 475 2.440 -0.367 -7.982 1.00 0.00 H new ATOM 376 N PHE W 476 4.771 -0.132 -5.090 1.00 0.00 N ATOM 377 CA PHE W 476 4.788 -0.593 -3.704 1.00 0.00 C ATOM 378 C PHE W 476 3.498 -1.335 -3.358 1.00 0.00 C ATOM 379 O PHE W 476 2.654 -1.569 -4.222 1.00 0.00 O ATOM 380 CB PHE W 476 4.987 0.590 -2.753 1.00 0.00 C ATOM 381 CG PHE W 476 3.877 1.600 -2.807 1.00 0.00 C ATOM 382 CD1 PHE W 476 3.863 2.582 -3.784 1.00 0.00 C ATOM 383 CD2 PHE W 476 2.850 1.568 -1.877 1.00 0.00 C ATOM 384 CE1 PHE W 476 2.843 3.514 -3.835 1.00 0.00 C ATOM 385 CE2 PHE W 476 1.828 2.498 -1.922 1.00 0.00 C ATOM 386 CZ PHE W 476 1.824 3.471 -2.903 1.00 0.00 C ATOM 0 H PHE W 476 4.382 0.802 -5.217 1.00 0.00 H new ATOM 0 HA PHE W 476 5.622 -1.285 -3.588 1.00 0.00 H new ATOM 0 HB2 PHE W 476 5.076 0.215 -1.734 1.00 0.00 H new ATOM 0 HB3 PHE W 476 5.928 1.084 -2.994 1.00 0.00 H new ATOM 0 HD1 PHE W 476 4.658 2.620 -4.514 1.00 0.00 H new ATOM 0 HD2 PHE W 476 2.848 0.809 -1.109 1.00 0.00 H new ATOM 0 HE1 PHE W 476 2.843 4.274 -4.602 1.00 0.00 H new ATOM 0 HE2 PHE W 476 1.034 2.464 -1.191 1.00 0.00 H new ATOM 0 HZ PHE W 476 1.025 4.197 -2.941 1.00 0.00 H new ATOM 396 N PHE W 477 3.354 -1.702 -2.086 1.00 0.00 N ATOM 397 CA PHE W 477 2.168 -2.417 -1.622 1.00 0.00 C ATOM 398 C PHE W 477 1.377 -1.577 -0.621 1.00 0.00 C ATOM 399 O PHE W 477 1.950 -0.780 0.123 1.00 0.00 O ATOM 400 CB PHE W 477 2.571 -3.743 -0.977 1.00 0.00 C ATOM 401 CG PHE W 477 3.408 -4.618 -1.865 1.00 0.00 C ATOM 402 CD1 PHE W 477 4.761 -4.368 -2.030 1.00 0.00 C ATOM 403 CD2 PHE W 477 2.842 -5.691 -2.535 1.00 0.00 C ATOM 404 CE1 PHE W 477 5.533 -5.172 -2.846 1.00 0.00 C ATOM 405 CE2 PHE W 477 3.610 -6.499 -3.352 1.00 0.00 C ATOM 406 CZ PHE W 477 4.958 -6.238 -3.509 1.00 0.00 C ATOM 0 H PHE W 477 4.044 -1.516 -1.359 1.00 0.00 H new ATOM 0 HA PHE W 477 1.533 -2.613 -2.486 1.00 0.00 H new ATOM 0 HB2 PHE W 477 3.123 -3.537 -0.060 1.00 0.00 H new ATOM 0 HB3 PHE W 477 1.670 -4.286 -0.692 1.00 0.00 H new ATOM 0 HD1 PHE W 477 5.217 -3.535 -1.515 1.00 0.00 H new ATOM 0 HD2 PHE W 477 1.789 -5.898 -2.417 1.00 0.00 H new ATOM 0 HE1 PHE W 477 6.587 -4.967 -2.965 1.00 0.00 H new ATOM 0 HE2 PHE W 477 3.157 -7.333 -3.867 1.00 0.00 H new ATOM 0 HZ PHE W 477 5.560 -6.866 -4.149 1.00 0.00 H new ATOM 416 N ILE W 478 0.059 -1.763 -0.603 1.00 0.00 N ATOM 417 CA ILE W 478 -0.804 -1.023 0.315 1.00 0.00 C ATOM 418 C ILE W 478 -2.013 -1.853 0.727 1.00 0.00 C ATOM 419 O ILE W 478 -2.771 -2.318 -0.121 1.00 0.00 O ATOM 420 CB ILE W 478 -1.301 0.302 -0.316 1.00 0.00 C ATOM 421 CG1 ILE W 478 -2.038 1.161 0.722 1.00 0.00 C ATOM 422 CG2 ILE W 478 -2.202 0.016 -1.508 1.00 0.00 C ATOM 423 CD1 ILE W 478 -2.811 2.333 0.129 1.00 0.00 C ATOM 0 H ILE W 478 -0.433 -2.417 -1.211 1.00 0.00 H new ATOM 0 HA ILE W 478 -0.202 -0.797 1.195 1.00 0.00 H new ATOM 0 HB ILE W 478 -0.432 0.861 -0.662 1.00 0.00 H new ATOM 0 HG12 ILE W 478 -2.730 0.527 1.276 1.00 0.00 H new ATOM 0 HG13 ILE W 478 -1.313 1.545 1.440 1.00 0.00 H new ATOM 0 HG21 ILE W 478 -2.543 0.957 -1.940 1.00 0.00 H new ATOM 0 HG22 ILE W 478 -1.646 -0.547 -2.257 1.00 0.00 H new ATOM 0 HG23 ILE W 478 -3.063 -0.567 -1.181 1.00 0.00 H new ATOM 0 HD11 ILE W 478 -3.302 2.887 0.929 1.00 0.00 H new ATOM 0 HD12 ILE W 478 -2.123 2.992 -0.400 1.00 0.00 H new ATOM 0 HD13 ILE W 478 -3.562 1.959 -0.567 1.00 0.00 H new ATOM 435 N ASN W 479 -2.197 -2.027 2.031 1.00 0.00 N ATOM 436 CA ASN W 479 -3.325 -2.797 2.539 1.00 0.00 C ATOM 437 C ASN W 479 -4.494 -1.878 2.894 1.00 0.00 C ATOM 438 O ASN W 479 -4.302 -0.695 3.171 1.00 0.00 O ATOM 439 CB ASN W 479 -2.898 -3.627 3.755 1.00 0.00 C ATOM 440 CG ASN W 479 -2.766 -2.803 5.024 1.00 0.00 C ATOM 441 OD1 ASN W 479 -2.698 -1.575 4.975 1.00 0.00 O ATOM 442 ND2 ASN W 479 -2.731 -3.478 6.166 1.00 0.00 N ATOM 0 H ASN W 479 -1.583 -1.647 2.752 1.00 0.00 H new ATOM 0 HA ASN W 479 -3.658 -3.478 1.756 1.00 0.00 H new ATOM 0 HB2 ASN W 479 -3.627 -4.421 3.919 1.00 0.00 H new ATOM 0 HB3 ASN W 479 -1.944 -4.109 3.541 1.00 0.00 H new ATOM 0 HD21 ASN W 479 -2.645 -2.979 7.051 1.00 0.00 H new ATOM 0 HD22 ASN W 479 -2.791 -4.496 6.159 1.00 0.00 H new ATOM 449 N HIS W 480 -5.705 -2.429 2.869 1.00 0.00 N ATOM 450 CA HIS W 480 -6.902 -1.653 3.176 1.00 0.00 C ATOM 451 C HIS W 480 -7.449 -1.975 4.565 1.00 0.00 C ATOM 452 O HIS W 480 -8.307 -1.257 5.080 1.00 0.00 O ATOM 453 CB HIS W 480 -7.981 -1.909 2.123 1.00 0.00 C ATOM 454 CG HIS W 480 -7.688 -1.279 0.798 1.00 0.00 C ATOM 455 ND1 HIS W 480 -8.685 -0.736 0.026 1.00 0.00 N ATOM 456 CD2 HIS W 480 -6.502 -1.129 0.158 1.00 0.00 C ATOM 457 CE1 HIS W 480 -8.093 -0.271 -1.058 1.00 0.00 C ATOM 458 NE2 HIS W 480 -6.769 -0.486 -1.023 1.00 0.00 N ATOM 0 H HIS W 480 -5.882 -3.407 2.640 1.00 0.00 H new ATOM 0 HA HIS W 480 -6.620 -0.600 3.164 1.00 0.00 H new ATOM 0 HB2 HIS W 480 -8.096 -2.984 1.987 1.00 0.00 H new ATOM 0 HB3 HIS W 480 -8.934 -1.531 2.493 1.00 0.00 H new ATOM 0 HD2 HIS W 480 -5.534 -1.453 0.511 1.00 0.00 H new ATOM 0 HE1 HIS W 480 -8.609 0.220 -1.870 1.00 0.00 H new ATOM 0 HE2 HIS W 480 -6.091 -0.222 -1.738 1.00 0.00 H new ATOM 466 N ASN W 481 -6.959 -3.053 5.173 1.00 0.00 N ATOM 467 CA ASN W 481 -7.421 -3.445 6.501 1.00 0.00 C ATOM 468 C ASN W 481 -7.284 -2.288 7.483 1.00 0.00 C ATOM 469 O ASN W 481 -8.222 -1.963 8.211 1.00 0.00 O ATOM 470 CB ASN W 481 -6.636 -4.654 7.012 1.00 0.00 C ATOM 471 CG ASN W 481 -6.390 -5.688 5.933 1.00 0.00 C ATOM 472 OD1 ASN W 481 -5.248 -5.580 5.267 1.00 0.00 O flip ATOM 473 ND2 ASN W 481 -7.216 -6.570 5.700 1.00 0.00 N flip ATOM 0 H ASN W 481 -6.249 -3.665 4.771 1.00 0.00 H new ATOM 0 HA ASN W 481 -8.474 -3.717 6.422 1.00 0.00 H new ATOM 0 HB2 ASN W 481 -5.680 -4.318 7.413 1.00 0.00 H new ATOM 0 HB3 ASN W 481 -7.182 -5.116 7.835 1.00 0.00 H new ATOM 0 HD21 ASN W 481 -8.081 -6.614 6.239 1.00 0.00 H new ATOM 0 HD22 ASN W 481 -7.035 -7.257 4.968 1.00 0.00 H new ATOM 480 N ILE W 482 -6.109 -1.667 7.495 1.00 0.00 N ATOM 481 CA ILE W 482 -5.846 -0.541 8.384 1.00 0.00 C ATOM 482 C ILE W 482 -5.248 0.628 7.613 1.00 0.00 C ATOM 483 O ILE W 482 -4.497 1.431 8.167 1.00 0.00 O ATOM 484 CB ILE W 482 -4.891 -0.927 9.532 1.00 0.00 C ATOM 485 CG1 ILE W 482 -3.841 -1.931 9.048 1.00 0.00 C ATOM 486 CG2 ILE W 482 -5.676 -1.494 10.704 1.00 0.00 C ATOM 487 CD1 ILE W 482 -2.785 -2.246 10.086 1.00 0.00 C ATOM 0 H ILE W 482 -5.323 -1.925 6.898 1.00 0.00 H new ATOM 0 HA ILE W 482 -6.804 -0.248 8.812 1.00 0.00 H new ATOM 0 HB ILE W 482 -4.372 -0.029 9.866 1.00 0.00 H new ATOM 0 HG12 ILE W 482 -4.340 -2.855 8.757 1.00 0.00 H new ATOM 0 HG13 ILE W 482 -3.356 -1.536 8.156 1.00 0.00 H new ATOM 0 HG21 ILE W 482 -4.989 -1.762 11.507 1.00 0.00 H new ATOM 0 HG22 ILE W 482 -6.382 -0.746 11.065 1.00 0.00 H new ATOM 0 HG23 ILE W 482 -6.221 -2.381 10.382 1.00 0.00 H new ATOM 0 HD11 ILE W 482 -2.074 -2.963 9.676 1.00 0.00 H new ATOM 0 HD12 ILE W 482 -2.260 -1.331 10.360 1.00 0.00 H new ATOM 0 HD13 ILE W 482 -3.260 -2.671 10.971 1.00 0.00 H new ATOM 499 N LYS W 483 -5.585 0.716 6.329 1.00 0.00 N ATOM 500 CA LYS W 483 -5.088 1.786 5.464 1.00 0.00 C ATOM 501 C LYS W 483 -3.609 2.069 5.721 1.00 0.00 C ATOM 502 O LYS W 483 -3.260 3.004 6.443 1.00 0.00 O ATOM 503 CB LYS W 483 -5.909 3.063 5.670 1.00 0.00 C ATOM 504 CG LYS W 483 -7.370 2.809 6.020 1.00 0.00 C ATOM 505 CD LYS W 483 -7.978 1.720 5.147 1.00 0.00 C ATOM 506 CE LYS W 483 -9.346 2.127 4.624 1.00 0.00 C ATOM 507 NZ LYS W 483 -9.874 1.149 3.634 1.00 0.00 N ATOM 0 H LYS W 483 -6.205 0.055 5.861 1.00 0.00 H new ATOM 0 HA LYS W 483 -5.195 1.454 4.431 1.00 0.00 H new ATOM 0 HB2 LYS W 483 -5.452 3.652 6.465 1.00 0.00 H new ATOM 0 HB3 LYS W 483 -5.862 3.663 4.761 1.00 0.00 H new ATOM 0 HG2 LYS W 483 -7.448 2.521 7.068 1.00 0.00 H new ATOM 0 HG3 LYS W 483 -7.938 3.731 5.900 1.00 0.00 H new ATOM 0 HD2 LYS W 483 -7.314 1.511 4.308 1.00 0.00 H new ATOM 0 HD3 LYS W 483 -8.066 0.798 5.722 1.00 0.00 H new ATOM 0 HE2 LYS W 483 -10.043 2.212 5.458 1.00 0.00 H new ATOM 0 HE3 LYS W 483 -9.280 3.112 4.162 1.00 0.00 H new ATOM 0 HZ1 LYS W 483 -10.914 1.150 3.665 1.00 0.00 H new ATOM 0 HZ2 LYS W 483 -9.556 1.415 2.680 1.00 0.00 H new ATOM 0 HZ3 LYS W 483 -9.522 0.198 3.864 1.00 0.00 H new ATOM 521 N LYS W 484 -2.747 1.250 5.128 1.00 0.00 N ATOM 522 CA LYS W 484 -1.308 1.403 5.292 1.00 0.00 C ATOM 523 C LYS W 484 -0.564 0.903 4.057 1.00 0.00 C ATOM 524 O LYS W 484 -1.137 0.215 3.211 1.00 0.00 O ATOM 525 CB LYS W 484 -0.835 0.640 6.531 1.00 0.00 C ATOM 526 CG LYS W 484 0.188 1.396 7.361 1.00 0.00 C ATOM 527 CD LYS W 484 -0.223 1.467 8.823 1.00 0.00 C ATOM 528 CE LYS W 484 0.286 2.736 9.486 1.00 0.00 C ATOM 529 NZ LYS W 484 0.274 2.628 10.972 1.00 0.00 N ATOM 0 H LYS W 484 -3.022 0.472 4.528 1.00 0.00 H new ATOM 0 HA LYS W 484 -1.090 2.463 5.420 1.00 0.00 H new ATOM 0 HB2 LYS W 484 -1.698 0.409 7.156 1.00 0.00 H new ATOM 0 HB3 LYS W 484 -0.404 -0.311 6.218 1.00 0.00 H new ATOM 0 HG2 LYS W 484 1.158 0.907 7.278 1.00 0.00 H new ATOM 0 HG3 LYS W 484 0.305 2.405 6.965 1.00 0.00 H new ATOM 0 HD2 LYS W 484 -1.310 1.427 8.898 1.00 0.00 H new ATOM 0 HD3 LYS W 484 0.166 0.598 9.353 1.00 0.00 H new ATOM 0 HE2 LYS W 484 1.300 2.942 9.145 1.00 0.00 H new ATOM 0 HE3 LYS W 484 -0.332 3.580 9.178 1.00 0.00 H new ATOM 0 HZ1 LYS W 484 0.628 3.513 11.387 1.00 0.00 H new ATOM 0 HZ2 LYS W 484 -0.698 2.456 11.300 1.00 0.00 H new ATOM 0 HZ3 LYS W 484 0.883 1.839 11.268 1.00 0.00 H new ATOM 543 N THR W 485 0.714 1.252 3.963 1.00 0.00 N ATOM 544 CA THR W 485 1.538 0.840 2.834 1.00 0.00 C ATOM 545 C THR W 485 2.965 0.543 3.281 1.00 0.00 C ATOM 546 O THR W 485 3.381 0.947 4.367 1.00 0.00 O ATOM 547 CB THR W 485 1.571 1.917 1.733 1.00 0.00 C ATOM 548 OG1 THR W 485 2.716 1.726 0.894 1.00 0.00 O ATOM 549 CG2 THR W 485 1.611 3.313 2.340 1.00 0.00 C ATOM 0 H THR W 485 1.202 1.820 4.656 1.00 0.00 H new ATOM 0 HA THR W 485 1.087 -0.065 2.428 1.00 0.00 H new ATOM 0 HB THR W 485 0.663 1.822 1.137 1.00 0.00 H new ATOM 0 HG1 THR W 485 2.580 2.193 0.043 1.00 0.00 H new ATOM 0 HG21 THR W 485 1.634 4.056 1.543 1.00 0.00 H new ATOM 0 HG22 THR W 485 0.725 3.468 2.955 1.00 0.00 H new ATOM 0 HG23 THR W 485 2.503 3.416 2.957 1.00 0.00 H new ATOM 557 N GLN W 486 3.710 -0.173 2.445 1.00 0.00 N ATOM 558 CA GLN W 486 5.085 -0.529 2.764 1.00 0.00 C ATOM 559 C GLN W 486 5.868 -0.867 1.501 1.00 0.00 C ATOM 560 O GLN W 486 5.321 -1.432 0.553 1.00 0.00 O ATOM 561 CB GLN W 486 5.100 -1.723 3.717 1.00 0.00 C ATOM 562 CG GLN W 486 4.114 -2.810 3.328 1.00 0.00 C ATOM 563 CD GLN W 486 4.488 -4.164 3.888 1.00 0.00 C ATOM 564 OE1 GLN W 486 5.297 -4.903 3.140 1.00 0.00 O flip ATOM 565 NE2 GLN W 486 4.058 -4.542 4.976 1.00 0.00 N flip ATOM 0 H GLN W 486 3.383 -0.517 1.542 1.00 0.00 H new ATOM 0 HA GLN W 486 5.560 0.327 3.243 1.00 0.00 H new ATOM 0 HB2 GLN W 486 6.104 -2.145 3.745 1.00 0.00 H new ATOM 0 HB3 GLN W 486 4.872 -1.378 4.725 1.00 0.00 H new ATOM 0 HG2 GLN W 486 3.120 -2.537 3.682 1.00 0.00 H new ATOM 0 HG3 GLN W 486 4.059 -2.873 2.241 1.00 0.00 H new ATOM 0 HE21 GLN W 486 3.438 -3.939 5.517 1.00 0.00 H new ATOM 0 HE22 GLN W 486 4.321 -5.459 5.338 1.00 0.00 H new ATOM 574 N TRP W 487 7.150 -0.521 1.495 1.00 0.00 N ATOM 575 CA TRP W 487 8.008 -0.791 0.347 1.00 0.00 C ATOM 576 C TRP W 487 8.311 -2.281 0.235 1.00 0.00 C ATOM 577 O TRP W 487 8.480 -2.809 -0.864 1.00 0.00 O ATOM 578 CB TRP W 487 9.313 -0.001 0.461 1.00 0.00 C ATOM 579 CG TRP W 487 9.244 1.351 -0.182 1.00 0.00 C ATOM 580 CD1 TRP W 487 9.271 2.561 0.449 1.00 0.00 C ATOM 581 CD2 TRP W 487 9.131 1.628 -1.582 1.00 0.00 C ATOM 582 NE1 TRP W 487 9.185 3.575 -0.474 1.00 0.00 N ATOM 583 CE2 TRP W 487 9.098 3.028 -1.728 1.00 0.00 C ATOM 584 CE3 TRP W 487 9.058 0.830 -2.726 1.00 0.00 C ATOM 585 CZ2 TRP W 487 8.995 3.645 -2.973 1.00 0.00 C ATOM 586 CZ3 TRP W 487 8.955 1.443 -3.961 1.00 0.00 C ATOM 587 CH2 TRP W 487 8.925 2.839 -4.075 1.00 0.00 C ATOM 0 H TRP W 487 7.618 -0.053 2.271 1.00 0.00 H new ATOM 0 HA TRP W 487 7.479 -0.476 -0.553 1.00 0.00 H new ATOM 0 HB2 TRP W 487 9.567 0.118 1.514 1.00 0.00 H new ATOM 0 HB3 TRP W 487 10.118 -0.574 0.001 1.00 0.00 H new ATOM 0 HD1 TRP W 487 9.349 2.701 1.517 1.00 0.00 H new ATOM 0 HE1 TRP W 487 9.186 4.572 -0.261 1.00 0.00 H new ATOM 0 HE3 TRP W 487 9.082 -0.247 -2.647 1.00 0.00 H new ATOM 0 HZ2 TRP W 487 8.971 4.721 -3.064 1.00 0.00 H new ATOM 0 HZ3 TRP W 487 8.897 0.836 -4.852 1.00 0.00 H new ATOM 0 HH2 TRP W 487 8.845 3.288 -5.054 1.00 0.00 H new ATOM 598 N GLU W 488 8.378 -2.954 1.378 1.00 0.00 N ATOM 599 CA GLU W 488 8.659 -4.384 1.408 1.00 0.00 C ATOM 600 C GLU W 488 7.576 -5.165 0.674 1.00 0.00 C ATOM 601 O GLU W 488 6.615 -4.588 0.167 1.00 0.00 O ATOM 602 CB GLU W 488 8.770 -4.875 2.853 1.00 0.00 C ATOM 603 CG GLU W 488 10.050 -5.644 3.137 1.00 0.00 C ATOM 604 CD GLU W 488 9.801 -7.116 3.399 1.00 0.00 C ATOM 605 OE1 GLU W 488 9.218 -7.785 2.520 1.00 0.00 O ATOM 606 OE2 GLU W 488 10.189 -7.600 4.483 1.00 0.00 O ATOM 0 H GLU W 488 8.241 -2.532 2.296 1.00 0.00 H new ATOM 0 HA GLU W 488 9.610 -4.553 0.902 1.00 0.00 H new ATOM 0 HB2 GLU W 488 8.714 -4.018 3.524 1.00 0.00 H new ATOM 0 HB3 GLU W 488 7.915 -5.513 3.078 1.00 0.00 H new ATOM 0 HG2 GLU W 488 10.728 -5.539 2.290 1.00 0.00 H new ATOM 0 HG3 GLU W 488 10.549 -5.205 4.001 1.00 0.00 H new ATOM 613 N ASP W 489 7.740 -6.482 0.617 1.00 0.00 N ATOM 614 CA ASP W 489 6.778 -7.342 -0.059 1.00 0.00 C ATOM 615 C ASP W 489 6.118 -8.306 0.926 1.00 0.00 C ATOM 616 O ASP W 489 6.724 -9.296 1.334 1.00 0.00 O ATOM 617 CB ASP W 489 7.468 -8.131 -1.173 1.00 0.00 C ATOM 618 CG ASP W 489 7.951 -7.237 -2.297 1.00 0.00 C ATOM 619 OD1 ASP W 489 8.504 -6.157 -2.001 1.00 0.00 O ATOM 620 OD2 ASP W 489 7.777 -7.617 -3.474 1.00 0.00 O ATOM 0 H ASP W 489 8.530 -6.977 1.031 1.00 0.00 H new ATOM 0 HA ASP W 489 6.004 -6.708 -0.492 1.00 0.00 H new ATOM 0 HB2 ASP W 489 8.314 -8.678 -0.757 1.00 0.00 H new ATOM 0 HB3 ASP W 489 6.776 -8.872 -1.573 1.00 0.00 H new ATOM 625 N PRO W 490 4.861 -8.032 1.322 1.00 0.00 N ATOM 626 CA PRO W 490 4.127 -8.885 2.262 1.00 0.00 C ATOM 627 C PRO W 490 3.680 -10.194 1.620 1.00 0.00 C ATOM 628 O PRO W 490 3.600 -11.227 2.283 1.00 0.00 O ATOM 629 CB PRO W 490 2.914 -8.032 2.635 1.00 0.00 C ATOM 630 CG PRO W 490 2.693 -7.159 1.449 1.00 0.00 C ATOM 631 CD PRO W 490 4.058 -6.873 0.885 1.00 0.00 C ATOM 0 HA PRO W 490 4.738 -9.178 3.116 1.00 0.00 H new ATOM 0 HB2 PRO W 490 2.041 -8.652 2.840 1.00 0.00 H new ATOM 0 HB3 PRO W 490 3.104 -7.442 3.532 1.00 0.00 H new ATOM 0 HG2 PRO W 490 2.062 -7.655 0.711 1.00 0.00 H new ATOM 0 HG3 PRO W 490 2.187 -6.236 1.733 1.00 0.00 H new ATOM 0 HD2 PRO W 490 4.034 -6.788 -0.201 1.00 0.00 H new ATOM 0 HD3 PRO W 490 4.463 -5.937 1.269 1.00 0.00 H new ATOM 639 N ARG W 491 3.393 -10.139 0.324 1.00 0.00 N ATOM 640 CA ARG W 491 2.954 -11.316 -0.418 1.00 0.00 C ATOM 641 C ARG W 491 4.118 -12.265 -0.676 1.00 0.00 C ATOM 642 O ARG W 491 3.924 -13.468 -0.850 1.00 0.00 O ATOM 643 CB ARG W 491 2.324 -10.894 -1.746 1.00 0.00 C ATOM 644 CG ARG W 491 3.183 -9.932 -2.548 1.00 0.00 C ATOM 645 CD ARG W 491 2.919 -10.064 -4.037 1.00 0.00 C ATOM 646 NE ARG W 491 3.533 -11.264 -4.598 1.00 0.00 N ATOM 647 CZ ARG W 491 3.273 -11.725 -5.818 1.00 0.00 C ATOM 648 NH1 ARG W 491 2.424 -11.079 -6.606 1.00 0.00 N ATOM 649 NH2 ARG W 491 3.862 -12.830 -6.250 1.00 0.00 N ATOM 0 H ARG W 491 3.457 -9.289 -0.236 1.00 0.00 H new ATOM 0 HA ARG W 491 2.211 -11.839 0.184 1.00 0.00 H new ATOM 0 HB2 ARG W 491 2.132 -11.783 -2.346 1.00 0.00 H new ATOM 0 HB3 ARG W 491 1.359 -10.428 -1.549 1.00 0.00 H new ATOM 0 HG2 ARG W 491 2.980 -8.909 -2.230 1.00 0.00 H new ATOM 0 HG3 ARG W 491 4.236 -10.126 -2.345 1.00 0.00 H new ATOM 0 HD2 ARG W 491 1.844 -10.091 -4.213 1.00 0.00 H new ATOM 0 HD3 ARG W 491 3.305 -9.185 -4.553 1.00 0.00 H new ATOM 0 HE ARG W 491 4.199 -11.778 -4.021 1.00 0.00 H new ATOM 0 HH11 ARG W 491 1.970 -10.227 -6.277 1.00 0.00 H new ATOM 0 HH12 ARG W 491 2.226 -11.434 -7.541 1.00 0.00 H new ATOM 0 HH21 ARG W 491 4.516 -13.329 -5.647 1.00 0.00 H new ATOM 0 HH22 ARG W 491 3.661 -13.182 -7.186 1.00 0.00 H new ATOM 900 N PRO B 614 7.623 5.219 4.291 1.00 0.00 N ATOM 901 CA PRO B 614 6.704 4.467 3.430 1.00 0.00 C ATOM 902 C PRO B 614 6.093 5.337 2.335 1.00 0.00 C ATOM 903 O PRO B 614 5.979 6.554 2.486 1.00 0.00 O ATOM 904 CB PRO B 614 5.616 3.986 4.395 1.00 0.00 C ATOM 905 CG PRO B 614 6.267 3.984 5.735 1.00 0.00 C ATOM 906 CD PRO B 614 7.255 5.117 5.715 1.00 0.00 C ATOM 0 HA PRO B 614 7.213 3.659 2.905 1.00 0.00 H new ATOM 0 HB2 PRO B 614 4.751 4.649 4.377 1.00 0.00 H new ATOM 0 HB3 PRO B 614 5.261 2.991 4.126 1.00 0.00 H new ATOM 0 HG2 PRO B 614 5.531 4.122 6.527 1.00 0.00 H new ATOM 0 HG3 PRO B 614 6.766 3.034 5.925 1.00 0.00 H new ATOM 0 HD2 PRO B 614 6.813 6.043 6.084 1.00 0.00 H new ATOM 0 HD3 PRO B 614 8.122 4.906 6.341 1.00 0.00 H new ATOM 914 N PRO B 615 5.686 4.720 1.210 1.00 0.00 N ATOM 915 CA PRO B 615 5.082 5.443 0.088 1.00 0.00 C ATOM 916 C PRO B 615 3.910 6.316 0.528 1.00 0.00 C ATOM 917 O PRO B 615 3.632 6.439 1.722 1.00 0.00 O ATOM 918 CB PRO B 615 4.600 4.325 -0.839 1.00 0.00 C ATOM 919 CG PRO B 615 5.474 3.163 -0.516 1.00 0.00 C ATOM 920 CD PRO B 615 5.782 3.272 0.949 1.00 0.00 C ATOM 0 HA PRO B 615 5.787 6.128 -0.383 1.00 0.00 H new ATOM 0 HB2 PRO B 615 3.550 4.091 -0.665 1.00 0.00 H new ATOM 0 HB3 PRO B 615 4.693 4.611 -1.887 1.00 0.00 H new ATOM 0 HG2 PRO B 615 4.971 2.222 -0.740 1.00 0.00 H new ATOM 0 HG3 PRO B 615 6.388 3.185 -1.110 1.00 0.00 H new ATOM 0 HD2 PRO B 615 5.072 2.707 1.552 1.00 0.00 H new ATOM 0 HD3 PRO B 615 6.775 2.887 1.181 1.00 0.00 H new ATOM 928 N PRO B 616 3.204 6.937 -0.431 1.00 0.00 N ATOM 929 CA PRO B 616 2.058 7.803 -0.130 1.00 0.00 C ATOM 930 C PRO B 616 0.993 7.090 0.695 1.00 0.00 C ATOM 931 O PRO B 616 0.444 6.070 0.275 1.00 0.00 O ATOM 932 CB PRO B 616 1.507 8.168 -1.512 1.00 0.00 C ATOM 933 CG PRO B 616 2.652 7.979 -2.446 1.00 0.00 C ATOM 934 CD PRO B 616 3.465 6.850 -1.879 1.00 0.00 C ATOM 0 HA PRO B 616 2.351 8.667 0.467 1.00 0.00 H new ATOM 0 HB2 PRO B 616 0.667 7.529 -1.783 1.00 0.00 H new ATOM 0 HB3 PRO B 616 1.145 9.196 -1.534 1.00 0.00 H new ATOM 0 HG2 PRO B 616 2.301 7.742 -3.450 1.00 0.00 H new ATOM 0 HG3 PRO B 616 3.247 8.889 -2.523 1.00 0.00 H new ATOM 0 HD2 PRO B 616 3.155 5.887 -2.286 1.00 0.00 H new ATOM 0 HD3 PRO B 616 4.525 6.965 -2.104 1.00 0.00 H new ATOM 942 N ASN B 617 0.701 7.634 1.872 1.00 0.00 N ATOM 943 CA ASN B 617 -0.302 7.053 2.757 1.00 0.00 C ATOM 944 C ASN B 617 -1.656 6.977 2.060 1.00 0.00 C ATOM 945 O ASN B 617 -1.950 7.772 1.167 1.00 0.00 O ATOM 946 CB ASN B 617 -0.422 7.876 4.041 1.00 0.00 C ATOM 947 CG ASN B 617 -1.128 7.120 5.149 1.00 0.00 C ATOM 948 OD1 ASN B 617 -2.140 7.576 5.681 1.00 0.00 O ATOM 949 ND2 ASN B 617 -0.596 5.956 5.504 1.00 0.00 N ATOM 0 H ASN B 617 1.145 8.477 2.235 1.00 0.00 H new ATOM 0 HA ASN B 617 0.016 6.042 3.013 1.00 0.00 H new ATOM 0 HB2 ASN B 617 0.573 8.164 4.379 1.00 0.00 H new ATOM 0 HB3 ASN B 617 -0.966 8.797 3.830 1.00 0.00 H new ATOM 0 HD21 ASN B 617 -1.028 5.403 6.244 1.00 0.00 H new ATOM 0 HD22 ASN B 617 0.244 5.615 5.036 1.00 0.00 H new ATOM 956 N TYR B 618 -2.476 6.016 2.470 1.00 0.00 N ATOM 957 CA TYR B 618 -3.797 5.840 1.880 1.00 0.00 C ATOM 958 C TYR B 618 -4.652 7.085 2.090 1.00 0.00 C ATOM 959 O TYR B 618 -5.458 7.449 1.234 1.00 0.00 O ATOM 960 CB TYR B 618 -4.492 4.620 2.483 1.00 0.00 C ATOM 961 CG TYR B 618 -5.893 4.403 1.961 1.00 0.00 C ATOM 962 CD1 TYR B 618 -6.107 3.889 0.688 1.00 0.00 C ATOM 963 CD2 TYR B 618 -7.001 4.714 2.738 1.00 0.00 C ATOM 964 CE1 TYR B 618 -7.386 3.690 0.205 1.00 0.00 C ATOM 965 CE2 TYR B 618 -8.283 4.519 2.262 1.00 0.00 C ATOM 966 CZ TYR B 618 -8.470 4.006 0.995 1.00 0.00 C ATOM 967 OH TYR B 618 -9.745 3.810 0.518 1.00 0.00 O ATOM 0 H TYR B 618 -2.250 5.348 3.207 1.00 0.00 H new ATOM 0 HA TYR B 618 -3.672 5.681 0.809 1.00 0.00 H new ATOM 0 HB2 TYR B 618 -3.894 3.732 2.276 1.00 0.00 H new ATOM 0 HB3 TYR B 618 -4.530 4.733 3.566 1.00 0.00 H new ATOM 0 HD1 TYR B 618 -5.260 3.641 0.066 1.00 0.00 H new ATOM 0 HD2 TYR B 618 -6.858 5.115 3.731 1.00 0.00 H new ATOM 0 HE1 TYR B 618 -7.535 3.289 -0.787 1.00 0.00 H new ATOM 0 HE2 TYR B 618 -9.134 4.767 2.878 1.00 0.00 H new ATOM 0 HH TYR B 618 -10.395 4.082 1.199 1.00 0.00 H new ATOM 977 N ASP B 619 -4.466 7.740 3.231 1.00 0.00 N ATOM 978 CA ASP B 619 -5.215 8.950 3.547 1.00 0.00 C ATOM 979 C ASP B 619 -4.862 10.068 2.570 1.00 0.00 C ATOM 980 O ASP B 619 -5.676 10.949 2.296 1.00 0.00 O ATOM 981 CB ASP B 619 -4.924 9.399 4.979 1.00 0.00 C ATOM 982 CG ASP B 619 -5.175 8.301 5.994 1.00 0.00 C ATOM 983 OD1 ASP B 619 -6.246 7.662 5.926 1.00 0.00 O ATOM 984 OD2 ASP B 619 -4.300 8.080 6.858 1.00 0.00 O ATOM 0 H ASP B 619 -3.803 7.453 3.952 1.00 0.00 H new ATOM 0 HA ASP B 619 -6.278 8.727 3.456 1.00 0.00 H new ATOM 0 HB2 ASP B 619 -3.886 9.725 5.050 1.00 0.00 H new ATOM 0 HB3 ASP B 619 -5.546 10.261 5.220 1.00 0.00 H new ATOM 989 N SER B 620 -3.640 10.018 2.049 1.00 0.00 N ATOM 990 CA SER B 620 -3.168 11.020 1.098 1.00 0.00 C ATOM 991 C SER B 620 -3.515 10.630 -0.338 1.00 0.00 C ATOM 992 O SER B 620 -3.463 11.463 -1.243 1.00 0.00 O ATOM 993 CB SER B 620 -1.655 11.204 1.234 1.00 0.00 C ATOM 994 OG SER B 620 -1.283 12.554 1.014 1.00 0.00 O ATOM 0 H SER B 620 -2.957 9.293 2.270 1.00 0.00 H new ATOM 0 HA SER B 620 -3.670 11.960 1.326 1.00 0.00 H new ATOM 0 HB2 SER B 620 -1.336 10.893 2.229 1.00 0.00 H new ATOM 0 HB3 SER B 620 -1.142 10.561 0.519 1.00 0.00 H new ATOM 0 HG SER B 620 -0.312 12.645 1.108 1.00 0.00 H new ATOM 1000 N LEU B 621 -3.869 9.362 -0.545 1.00 0.00 N ATOM 1001 CA LEU B 621 -4.222 8.876 -1.875 1.00 0.00 C ATOM 1002 C LEU B 621 -5.579 9.421 -2.308 1.00 0.00 C ATOM 1003 O LEU B 621 -6.465 9.558 -1.439 1.00 0.00 O ATOM 1004 CB LEU B 621 -4.247 7.346 -1.890 1.00 0.00 C ATOM 1005 CG LEU B 621 -2.935 6.679 -2.310 1.00 0.00 C ATOM 1006 CD1 LEU B 621 -3.030 5.169 -2.152 1.00 0.00 C ATOM 1007 CD2 LEU B 621 -2.586 7.045 -3.745 1.00 0.00 C ATOM 1008 OXT LEU B 621 -5.744 9.706 -3.513 1.00 0.00 O ATOM 0 H LEU B 621 -3.918 8.656 0.190 1.00 0.00 H new ATOM 0 HA LEU B 621 -3.467 9.228 -2.577 1.00 0.00 H new ATOM 0 HB2 LEU B 621 -4.513 6.993 -0.894 1.00 0.00 H new ATOM 0 HB3 LEU B 621 -5.036 7.018 -2.566 1.00 0.00 H new ATOM 0 HG LEU B 621 -2.140 7.043 -1.659 1.00 0.00 H new ATOM 0 HD11 LEU B 621 -2.088 4.711 -2.455 1.00 0.00 H new ATOM 0 HD12 LEU B 621 -3.233 4.924 -1.109 1.00 0.00 H new ATOM 0 HD13 LEU B 621 -3.837 4.788 -2.778 1.00 0.00 H new ATOM 0 HD21 LEU B 621 -1.650 6.562 -4.026 1.00 0.00 H new ATOM 0 HD22 LEU B 621 -3.382 6.710 -4.410 1.00 0.00 H new ATOM 0 HD23 LEU B 621 -2.475 8.126 -3.828 1.00 0.00 H new