USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=6 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= -1.86 K(o=-2.9,f=-5.9!) USER MOD Set 1.2: W 481 ASN :FLIP amide:sc= -1.03 F(o=-4.5!,f=-2.9) USER MOD Set 2.1: B 617 ASN : amide:sc= -0.416 X(o=-0.42,f=-0.14) USER MOD Set 2.2: W 484 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 35:sc= 0.0937 USER MOD Single : W 470 HIS : no HD1:sc= -2.24 X(o=-2.2,f=-2.1) USER MOD Single : W 471 THR OG1 : rot 180:sc= 0 USER MOD Single : W 480 HIS : no HD1:sc= 0 X(o=0,f=-0.012) USER MOD Single : W 483 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : W 485 THR OG1 : rot 144:sc= 0.473 USER MOD Single : W 486 GLN : amide:sc= -0.86 X(o=-0.86,f=-0.4) USER MOD ----------------------------------------------------------------- ATOM 126 N PRO W 460 -2.469 -11.606 -7.721 1.00 0.00 N ATOM 127 CA PRO W 460 -2.753 -10.177 -7.561 1.00 0.00 C ATOM 128 C PRO W 460 -2.637 -9.722 -6.111 1.00 0.00 C ATOM 129 O PRO W 460 -3.601 -9.228 -5.525 1.00 0.00 O ATOM 130 CB PRO W 460 -4.196 -10.053 -8.045 1.00 0.00 C ATOM 131 CG PRO W 460 -4.803 -11.383 -7.760 1.00 0.00 C ATOM 132 CD PRO W 460 -3.699 -12.393 -7.932 1.00 0.00 C ATOM 0 HA PRO W 460 -2.047 -9.554 -8.110 1.00 0.00 H new ATOM 0 HB2 PRO W 460 -4.723 -9.256 -7.520 1.00 0.00 H new ATOM 0 HB3 PRO W 460 -4.239 -9.817 -9.108 1.00 0.00 H new ATOM 0 HG2 PRO W 460 -5.208 -11.417 -6.749 1.00 0.00 H new ATOM 0 HG3 PRO W 460 -5.629 -11.588 -8.441 1.00 0.00 H new ATOM 0 HD2 PRO W 460 -3.783 -13.205 -7.210 1.00 0.00 H new ATOM 0 HD3 PRO W 460 -3.720 -12.845 -8.924 1.00 0.00 H new ATOM 140 N LEU W 461 -1.452 -9.894 -5.535 1.00 0.00 N ATOM 141 CA LEU W 461 -1.211 -9.502 -4.151 1.00 0.00 C ATOM 142 C LEU W 461 -2.211 -10.177 -3.216 1.00 0.00 C ATOM 143 O LEU W 461 -3.165 -10.810 -3.667 1.00 0.00 O ATOM 144 CB LEU W 461 -1.304 -7.983 -4.003 1.00 0.00 C ATOM 145 CG LEU W 461 -0.702 -7.182 -5.157 1.00 0.00 C ATOM 146 CD1 LEU W 461 -0.828 -5.691 -4.893 1.00 0.00 C ATOM 147 CD2 LEU W 461 0.755 -7.567 -5.370 1.00 0.00 C ATOM 0 H LEU W 461 -0.644 -10.302 -6.005 1.00 0.00 H new ATOM 0 HA LEU W 461 -0.206 -9.824 -3.878 1.00 0.00 H new ATOM 0 HB2 LEU W 461 -2.353 -7.707 -3.898 1.00 0.00 H new ATOM 0 HB3 LEU W 461 -0.804 -7.692 -3.079 1.00 0.00 H new ATOM 0 HG LEU W 461 -1.256 -7.417 -6.066 1.00 0.00 H new ATOM 0 HD11 LEU W 461 -0.394 -5.136 -5.725 1.00 0.00 H new ATOM 0 HD12 LEU W 461 -1.881 -5.427 -4.791 1.00 0.00 H new ATOM 0 HD13 LEU W 461 -0.300 -5.438 -3.974 1.00 0.00 H new ATOM 0 HD21 LEU W 461 1.168 -6.987 -6.195 1.00 0.00 H new ATOM 0 HD22 LEU W 461 1.322 -7.361 -4.462 1.00 0.00 H new ATOM 0 HD23 LEU W 461 0.820 -8.629 -5.605 1.00 0.00 H new ATOM 159 N PRO W 462 -2.005 -10.049 -1.895 1.00 0.00 N ATOM 160 CA PRO W 462 -2.891 -10.647 -0.895 1.00 0.00 C ATOM 161 C PRO W 462 -4.221 -9.905 -0.790 1.00 0.00 C ATOM 162 O PRO W 462 -4.374 -8.811 -1.332 1.00 0.00 O ATOM 163 CB PRO W 462 -2.105 -10.521 0.421 1.00 0.00 C ATOM 164 CG PRO W 462 -0.744 -10.027 0.044 1.00 0.00 C ATOM 165 CD PRO W 462 -0.901 -9.316 -1.267 1.00 0.00 C ATOM 0 HA PRO W 462 -3.149 -11.675 -1.149 1.00 0.00 H new ATOM 0 HB2 PRO W 462 -2.596 -9.828 1.104 1.00 0.00 H new ATOM 0 HB3 PRO W 462 -2.043 -11.482 0.932 1.00 0.00 H new ATOM 0 HG2 PRO W 462 -0.350 -9.355 0.806 1.00 0.00 H new ATOM 0 HG3 PRO W 462 -0.041 -10.855 -0.045 1.00 0.00 H new ATOM 0 HD2 PRO W 462 -1.140 -8.261 -1.131 1.00 0.00 H new ATOM 0 HD3 PRO W 462 0.009 -9.362 -1.865 1.00 0.00 H new ATOM 173 N PRO W 463 -5.203 -10.490 -0.084 1.00 0.00 N ATOM 174 CA PRO W 463 -6.522 -9.873 0.093 1.00 0.00 C ATOM 175 C PRO W 463 -6.435 -8.557 0.856 1.00 0.00 C ATOM 176 O PRO W 463 -5.811 -8.482 1.914 1.00 0.00 O ATOM 177 CB PRO W 463 -7.308 -10.914 0.898 1.00 0.00 C ATOM 178 CG PRO W 463 -6.271 -11.764 1.549 1.00 0.00 C ATOM 179 CD PRO W 463 -5.106 -11.791 0.601 1.00 0.00 C ATOM 0 HA PRO W 463 -6.989 -9.624 -0.860 1.00 0.00 H new ATOM 0 HB2 PRO W 463 -7.949 -10.437 1.639 1.00 0.00 H new ATOM 0 HB3 PRO W 463 -7.955 -11.507 0.251 1.00 0.00 H new ATOM 0 HG2 PRO W 463 -5.979 -11.353 2.515 1.00 0.00 H new ATOM 0 HG3 PRO W 463 -6.649 -12.770 1.732 1.00 0.00 H new ATOM 0 HD2 PRO W 463 -4.159 -11.899 1.129 1.00 0.00 H new ATOM 0 HD3 PRO W 463 -5.176 -12.622 -0.101 1.00 0.00 H new ATOM 187 N GLY W 464 -7.056 -7.516 0.310 1.00 0.00 N ATOM 188 CA GLY W 464 -7.023 -6.215 0.954 1.00 0.00 C ATOM 189 C GLY W 464 -5.852 -5.366 0.490 1.00 0.00 C ATOM 190 O GLY W 464 -5.822 -4.157 0.723 1.00 0.00 O ATOM 0 H GLY W 464 -7.580 -7.550 -0.564 1.00 0.00 H new ATOM 0 HA2 GLY W 464 -7.954 -5.687 0.748 1.00 0.00 H new ATOM 0 HA3 GLY W 464 -6.965 -6.349 2.034 1.00 0.00 H new ATOM 194 N TRP W 465 -4.883 -6.000 -0.166 1.00 0.00 N ATOM 195 CA TRP W 465 -3.703 -5.303 -0.661 1.00 0.00 C ATOM 196 C TRP W 465 -3.912 -4.812 -2.090 1.00 0.00 C ATOM 197 O TRP W 465 -4.819 -5.266 -2.788 1.00 0.00 O ATOM 198 CB TRP W 465 -2.490 -6.229 -0.594 1.00 0.00 C ATOM 199 CG TRP W 465 -1.927 -6.355 0.781 1.00 0.00 C ATOM 200 CD1 TRP W 465 -2.277 -7.264 1.736 1.00 0.00 C ATOM 201 CD2 TRP W 465 -0.911 -5.534 1.355 1.00 0.00 C ATOM 202 NE1 TRP W 465 -1.532 -7.062 2.869 1.00 0.00 N ATOM 203 CE2 TRP W 465 -0.687 -6.005 2.659 1.00 0.00 C ATOM 204 CE3 TRP W 465 -0.168 -4.447 0.889 1.00 0.00 C ATOM 205 CZ2 TRP W 465 0.251 -5.427 3.504 1.00 0.00 C ATOM 206 CZ3 TRP W 465 0.764 -3.871 1.731 1.00 0.00 C ATOM 207 CH2 TRP W 465 0.967 -4.365 3.026 1.00 0.00 C ATOM 0 H TRP W 465 -4.894 -7.000 -0.367 1.00 0.00 H new ATOM 0 HA TRP W 465 -3.529 -4.432 -0.029 1.00 0.00 H new ATOM 0 HB2 TRP W 465 -2.774 -7.217 -0.956 1.00 0.00 H new ATOM 0 HB3 TRP W 465 -1.716 -5.854 -1.264 1.00 0.00 H new ATOM 0 HD1 TRP W 465 -3.030 -8.029 1.617 1.00 0.00 H new ATOM 0 HE1 TRP W 465 -1.597 -7.609 3.727 1.00 0.00 H new ATOM 0 HE3 TRP W 465 -0.319 -4.064 -0.110 1.00 0.00 H new ATOM 0 HZ2 TRP W 465 0.409 -5.803 4.504 1.00 0.00 H new ATOM 0 HZ3 TRP W 465 1.344 -3.028 1.386 1.00 0.00 H new ATOM 0 HH2 TRP W 465 1.705 -3.897 3.660 1.00 0.00 H new ATOM 218 N GLU W 466 -3.071 -3.874 -2.512 1.00 0.00 N ATOM 219 CA GLU W 466 -3.163 -3.309 -3.852 1.00 0.00 C ATOM 220 C GLU W 466 -1.795 -2.854 -4.349 1.00 0.00 C ATOM 221 O GLU W 466 -0.970 -2.374 -3.572 1.00 0.00 O ATOM 222 CB GLU W 466 -4.135 -2.129 -3.857 1.00 0.00 C ATOM 223 CG GLU W 466 -5.416 -2.398 -4.629 1.00 0.00 C ATOM 224 CD GLU W 466 -5.548 -1.528 -5.863 1.00 0.00 C ATOM 225 OE1 GLU W 466 -4.519 -1.271 -6.521 1.00 0.00 O ATOM 226 OE2 GLU W 466 -6.682 -1.103 -6.171 1.00 0.00 O ATOM 0 H GLU W 466 -2.317 -3.489 -1.944 1.00 0.00 H new ATOM 0 HA GLU W 466 -3.532 -4.085 -4.523 1.00 0.00 H new ATOM 0 HB2 GLU W 466 -4.388 -1.873 -2.828 1.00 0.00 H new ATOM 0 HB3 GLU W 466 -3.637 -1.261 -4.288 1.00 0.00 H new ATOM 0 HG2 GLU W 466 -5.444 -3.447 -4.924 1.00 0.00 H new ATOM 0 HG3 GLU W 466 -6.272 -2.227 -3.976 1.00 0.00 H new ATOM 233 N GLU W 467 -1.562 -3.003 -5.649 1.00 0.00 N ATOM 234 CA GLU W 467 -0.296 -2.602 -6.248 1.00 0.00 C ATOM 235 C GLU W 467 -0.379 -1.178 -6.792 1.00 0.00 C ATOM 236 O GLU W 467 -0.947 -0.943 -7.858 1.00 0.00 O ATOM 237 CB GLU W 467 0.090 -3.569 -7.370 1.00 0.00 C ATOM 238 CG GLU W 467 -0.853 -3.524 -8.562 1.00 0.00 C ATOM 239 CD GLU W 467 -0.861 -4.822 -9.347 1.00 0.00 C ATOM 240 OE1 GLU W 467 -0.992 -5.894 -8.719 1.00 0.00 O ATOM 241 OE2 GLU W 467 -0.738 -4.765 -10.589 1.00 0.00 O ATOM 0 H GLU W 467 -2.234 -3.398 -6.307 1.00 0.00 H new ATOM 0 HA GLU W 467 0.470 -2.631 -5.474 1.00 0.00 H new ATOM 0 HB2 GLU W 467 1.100 -3.337 -7.707 1.00 0.00 H new ATOM 0 HB3 GLU W 467 0.112 -4.584 -6.973 1.00 0.00 H new ATOM 0 HG2 GLU W 467 -1.863 -3.308 -8.214 1.00 0.00 H new ATOM 0 HG3 GLU W 467 -0.561 -2.706 -9.221 1.00 0.00 H new ATOM 248 N ARG W 468 0.193 -0.233 -6.053 1.00 0.00 N ATOM 249 CA ARG W 468 0.185 1.167 -6.462 1.00 0.00 C ATOM 250 C ARG W 468 1.528 1.560 -7.069 1.00 0.00 C ATOM 251 O ARG W 468 2.569 1.022 -6.692 1.00 0.00 O ATOM 252 CB ARG W 468 -0.136 2.067 -5.268 1.00 0.00 C ATOM 253 CG ARG W 468 -1.495 2.740 -5.357 1.00 0.00 C ATOM 254 CD ARG W 468 -1.373 4.186 -5.812 1.00 0.00 C ATOM 255 NE ARG W 468 -1.836 4.369 -7.184 1.00 0.00 N ATOM 256 CZ ARG W 468 -1.674 5.496 -7.870 1.00 0.00 C ATOM 257 NH1 ARG W 468 -1.067 6.534 -7.312 1.00 0.00 N ATOM 258 NH2 ARG W 468 -2.119 5.586 -9.116 1.00 0.00 N ATOM 0 H ARG W 468 0.668 -0.411 -5.168 1.00 0.00 H new ATOM 0 HA ARG W 468 -0.588 1.297 -7.220 1.00 0.00 H new ATOM 0 HB2 ARG W 468 -0.094 1.473 -4.355 1.00 0.00 H new ATOM 0 HB3 ARG W 468 0.634 2.834 -5.185 1.00 0.00 H new ATOM 0 HG2 ARG W 468 -2.129 2.191 -6.053 1.00 0.00 H new ATOM 0 HG3 ARG W 468 -1.984 2.704 -4.384 1.00 0.00 H new ATOM 0 HD2 ARG W 468 -1.952 4.826 -5.146 1.00 0.00 H new ATOM 0 HD3 ARG W 468 -0.333 4.504 -5.735 1.00 0.00 H new ATOM 0 HE ARG W 468 -2.310 3.590 -7.641 1.00 0.00 H new ATOM 0 HH11 ARG W 468 -0.723 6.469 -6.354 1.00 0.00 H new ATOM 0 HH12 ARG W 468 -0.944 7.398 -7.841 1.00 0.00 H new ATOM 0 HH21 ARG W 468 -2.586 4.790 -9.549 1.00 0.00 H new ATOM 0 HH22 ARG W 468 -1.994 6.452 -9.641 1.00 0.00 H new ATOM 272 N THR W 469 1.498 2.495 -8.013 1.00 0.00 N ATOM 273 CA THR W 469 2.713 2.954 -8.676 1.00 0.00 C ATOM 274 C THR W 469 3.297 4.184 -7.985 1.00 0.00 C ATOM 275 O THR W 469 2.622 5.199 -7.827 1.00 0.00 O ATOM 276 CB THR W 469 2.453 3.291 -10.154 1.00 0.00 C ATOM 277 OG1 THR W 469 1.292 4.121 -10.272 1.00 0.00 O ATOM 278 CG2 THR W 469 2.260 2.023 -10.973 1.00 0.00 C ATOM 0 H THR W 469 0.644 2.950 -8.336 1.00 0.00 H new ATOM 0 HA THR W 469 3.429 2.134 -8.614 1.00 0.00 H new ATOM 0 HB THR W 469 3.322 3.825 -10.539 1.00 0.00 H new ATOM 0 HG1 THR W 469 1.245 4.729 -9.505 1.00 0.00 H new ATOM 0 HG21 THR W 469 2.078 2.287 -12.015 1.00 0.00 H new ATOM 0 HG22 THR W 469 3.157 1.407 -10.906 1.00 0.00 H new ATOM 0 HG23 THR W 469 1.407 1.466 -10.585 1.00 0.00 H new ATOM 286 N HIS W 470 4.560 4.081 -7.579 1.00 0.00 N ATOM 287 CA HIS W 470 5.241 5.184 -6.907 1.00 0.00 C ATOM 288 C HIS W 470 5.716 6.231 -7.912 1.00 0.00 C ATOM 289 O HIS W 470 5.893 5.936 -9.094 1.00 0.00 O ATOM 290 CB HIS W 470 6.431 4.658 -6.101 1.00 0.00 C ATOM 291 CG HIS W 470 6.897 5.601 -5.034 1.00 0.00 C ATOM 292 ND1 HIS W 470 6.108 5.900 -3.950 1.00 0.00 N ATOM 293 CD2 HIS W 470 8.067 6.274 -4.931 1.00 0.00 C ATOM 294 CE1 HIS W 470 6.812 6.742 -3.214 1.00 0.00 C ATOM 295 NE2 HIS W 470 8.007 6.998 -3.768 1.00 0.00 N ATOM 0 H HIS W 470 5.132 3.246 -7.704 1.00 0.00 H new ATOM 0 HA HIS W 470 4.529 5.657 -6.230 1.00 0.00 H new ATOM 0 HB2 HIS W 470 6.156 3.709 -5.641 1.00 0.00 H new ATOM 0 HB3 HIS W 470 7.258 4.455 -6.781 1.00 0.00 H new ATOM 0 HD2 HIS W 470 8.890 6.246 -5.630 1.00 0.00 H new ATOM 0 HE1 HIS W 470 6.469 7.170 -2.284 1.00 0.00 H new ATOM 0 HE2 HIS W 470 8.731 7.613 -3.396 1.00 0.00 H new ATOM 303 N THR W 471 5.923 7.452 -7.431 1.00 0.00 N ATOM 304 CA THR W 471 6.380 8.545 -8.283 1.00 0.00 C ATOM 305 C THR W 471 7.702 8.200 -8.966 1.00 0.00 C ATOM 306 O THR W 471 8.048 8.780 -9.996 1.00 0.00 O ATOM 307 CB THR W 471 6.557 9.847 -7.480 1.00 0.00 C ATOM 308 OG1 THR W 471 5.448 10.032 -6.593 1.00 0.00 O ATOM 309 CG2 THR W 471 6.673 11.045 -8.411 1.00 0.00 C ATOM 0 H THR W 471 5.782 7.710 -6.454 1.00 0.00 H new ATOM 0 HA THR W 471 5.611 8.694 -9.041 1.00 0.00 H new ATOM 0 HB THR W 471 7.476 9.767 -6.899 1.00 0.00 H new ATOM 0 HG1 THR W 471 5.570 10.861 -6.085 1.00 0.00 H new ATOM 0 HG21 THR W 471 6.797 11.953 -7.821 1.00 0.00 H new ATOM 0 HG22 THR W 471 7.536 10.916 -9.065 1.00 0.00 H new ATOM 0 HG23 THR W 471 5.769 11.125 -9.015 1.00 0.00 H new ATOM 317 N ASP W 472 8.436 7.254 -8.387 1.00 0.00 N ATOM 318 CA ASP W 472 9.719 6.835 -8.942 1.00 0.00 C ATOM 319 C ASP W 472 9.545 5.712 -9.967 1.00 0.00 C ATOM 320 O ASP W 472 10.469 5.403 -10.719 1.00 0.00 O ATOM 321 CB ASP W 472 10.655 6.375 -7.822 1.00 0.00 C ATOM 322 CG ASP W 472 11.163 7.530 -6.982 1.00 0.00 C ATOM 323 OD1 ASP W 472 10.788 8.685 -7.271 1.00 0.00 O ATOM 324 OD2 ASP W 472 11.937 7.279 -6.033 1.00 0.00 O ATOM 0 H ASP W 472 8.165 6.764 -7.535 1.00 0.00 H new ATOM 0 HA ASP W 472 10.157 7.694 -9.450 1.00 0.00 H new ATOM 0 HB2 ASP W 472 10.130 5.667 -7.181 1.00 0.00 H new ATOM 0 HB3 ASP W 472 11.503 5.844 -8.256 1.00 0.00 H new ATOM 329 N GLY W 473 8.361 5.104 -9.992 1.00 0.00 N ATOM 330 CA GLY W 473 8.101 4.027 -10.929 1.00 0.00 C ATOM 331 C GLY W 473 8.000 2.675 -10.249 1.00 0.00 C ATOM 332 O GLY W 473 7.450 1.730 -10.814 1.00 0.00 O ATOM 0 H GLY W 473 7.579 5.339 -9.380 1.00 0.00 H new ATOM 0 HA2 GLY W 473 7.173 4.231 -11.463 1.00 0.00 H new ATOM 0 HA3 GLY W 473 8.897 3.997 -11.673 1.00 0.00 H new ATOM 336 N ARG W 474 8.522 2.584 -9.029 1.00 0.00 N ATOM 337 CA ARG W 474 8.475 1.338 -8.273 1.00 0.00 C ATOM 338 C ARG W 474 7.089 1.133 -7.675 1.00 0.00 C ATOM 339 O ARG W 474 6.604 1.967 -6.910 1.00 0.00 O ATOM 340 CB ARG W 474 9.526 1.348 -7.161 1.00 0.00 C ATOM 341 CG ARG W 474 10.955 1.400 -7.673 1.00 0.00 C ATOM 342 CD ARG W 474 11.736 2.534 -7.027 1.00 0.00 C ATOM 343 NE ARG W 474 13.018 2.760 -7.687 1.00 0.00 N ATOM 344 CZ ARG W 474 13.711 3.890 -7.581 1.00 0.00 C ATOM 345 NH1 ARG W 474 13.245 4.890 -6.846 1.00 0.00 N ATOM 346 NH2 ARG W 474 14.872 4.020 -8.211 1.00 0.00 N ATOM 0 H ARG W 474 8.981 3.356 -8.545 1.00 0.00 H new ATOM 0 HA ARG W 474 8.691 0.515 -8.954 1.00 0.00 H new ATOM 0 HB2 ARG W 474 9.350 2.207 -6.514 1.00 0.00 H new ATOM 0 HB3 ARG W 474 9.401 0.456 -6.547 1.00 0.00 H new ATOM 0 HG2 ARG W 474 11.451 0.451 -7.468 1.00 0.00 H new ATOM 0 HG3 ARG W 474 10.951 1.530 -8.755 1.00 0.00 H new ATOM 0 HD2 ARG W 474 11.144 3.448 -7.062 1.00 0.00 H new ATOM 0 HD3 ARG W 474 11.905 2.304 -5.975 1.00 0.00 H new ATOM 0 HE ARG W 474 13.404 2.010 -8.261 1.00 0.00 H new ATOM 0 HH11 ARG W 474 12.353 4.794 -6.360 1.00 0.00 H new ATOM 0 HH12 ARG W 474 13.778 5.756 -6.766 1.00 0.00 H new ATOM 0 HH21 ARG W 474 15.234 3.253 -8.777 1.00 0.00 H new ATOM 0 HH22 ARG W 474 15.403 4.887 -8.129 1.00 0.00 H new ATOM 360 N VAL W 475 6.449 0.026 -8.033 1.00 0.00 N ATOM 361 CA VAL W 475 5.115 -0.270 -7.530 1.00 0.00 C ATOM 362 C VAL W 475 5.167 -0.819 -6.109 1.00 0.00 C ATOM 363 O VAL W 475 5.640 -1.931 -5.877 1.00 0.00 O ATOM 364 CB VAL W 475 4.391 -1.283 -8.435 1.00 0.00 C ATOM 365 CG1 VAL W 475 5.115 -2.635 -8.405 1.00 0.00 C ATOM 366 CG2 VAL W 475 2.915 -1.386 -8.031 1.00 0.00 C ATOM 0 H VAL W 475 6.830 -0.677 -8.666 1.00 0.00 H new ATOM 0 HA VAL W 475 4.562 0.669 -7.529 1.00 0.00 H new ATOM 0 HB VAL W 475 4.415 -0.938 -9.469 1.00 0.00 H new ATOM 0 HG11 VAL W 475 4.592 -3.342 -9.049 1.00 0.00 H new ATOM 0 HG12 VAL W 475 6.138 -2.508 -8.760 1.00 0.00 H new ATOM 0 HG13 VAL W 475 5.130 -3.017 -7.384 1.00 0.00 H new ATOM 0 HG21 VAL W 475 2.410 -2.105 -8.677 1.00 0.00 H new ATOM 0 HG22 VAL W 475 2.844 -1.716 -6.995 1.00 0.00 H new ATOM 0 HG23 VAL W 475 2.441 -0.410 -8.134 1.00 0.00 H new ATOM 376 N PHE W 476 4.672 -0.030 -5.159 1.00 0.00 N ATOM 377 CA PHE W 476 4.655 -0.432 -3.757 1.00 0.00 C ATOM 378 C PHE W 476 3.359 -1.161 -3.409 1.00 0.00 C ATOM 379 O PHE W 476 2.455 -1.268 -4.237 1.00 0.00 O ATOM 380 CB PHE W 476 4.832 0.789 -2.851 1.00 0.00 C ATOM 381 CG PHE W 476 3.684 1.754 -2.909 1.00 0.00 C ATOM 382 CD1 PHE W 476 3.636 2.736 -3.886 1.00 0.00 C ATOM 383 CD2 PHE W 476 2.654 1.679 -1.987 1.00 0.00 C ATOM 384 CE1 PHE W 476 2.580 3.626 -3.941 1.00 0.00 C ATOM 385 CE2 PHE W 476 1.595 2.565 -2.037 1.00 0.00 C ATOM 386 CZ PHE W 476 1.557 3.539 -3.015 1.00 0.00 C ATOM 0 H PHE W 476 4.277 0.893 -5.336 1.00 0.00 H new ATOM 0 HA PHE W 476 5.486 -1.118 -3.594 1.00 0.00 H new ATOM 0 HB2 PHE W 476 4.960 0.452 -1.822 1.00 0.00 H new ATOM 0 HB3 PHE W 476 5.747 1.310 -3.132 1.00 0.00 H new ATOM 0 HD1 PHE W 476 4.432 2.806 -4.612 1.00 0.00 H new ATOM 0 HD2 PHE W 476 2.679 0.919 -1.220 1.00 0.00 H new ATOM 0 HE1 PHE W 476 2.554 4.388 -4.706 1.00 0.00 H new ATOM 0 HE2 PHE W 476 0.798 2.496 -1.312 1.00 0.00 H new ATOM 0 HZ PHE W 476 0.729 4.232 -3.057 1.00 0.00 H new ATOM 396 N PHE W 477 3.279 -1.661 -2.179 1.00 0.00 N ATOM 397 CA PHE W 477 2.094 -2.381 -1.718 1.00 0.00 C ATOM 398 C PHE W 477 1.282 -1.531 -0.743 1.00 0.00 C ATOM 399 O PHE W 477 1.833 -0.698 -0.024 1.00 0.00 O ATOM 400 CB PHE W 477 2.499 -3.693 -1.045 1.00 0.00 C ATOM 401 CG PHE W 477 3.382 -4.559 -1.897 1.00 0.00 C ATOM 402 CD1 PHE W 477 4.729 -4.269 -2.038 1.00 0.00 C ATOM 403 CD2 PHE W 477 2.863 -5.663 -2.553 1.00 0.00 C ATOM 404 CE1 PHE W 477 5.544 -5.065 -2.821 1.00 0.00 C ATOM 405 CE2 PHE W 477 3.673 -6.462 -3.336 1.00 0.00 C ATOM 406 CZ PHE W 477 5.015 -6.163 -3.471 1.00 0.00 C ATOM 0 H PHE W 477 4.020 -1.581 -1.483 1.00 0.00 H new ATOM 0 HA PHE W 477 1.474 -2.599 -2.588 1.00 0.00 H new ATOM 0 HB2 PHE W 477 3.016 -3.468 -0.112 1.00 0.00 H new ATOM 0 HB3 PHE W 477 1.599 -4.251 -0.785 1.00 0.00 H new ATOM 0 HD1 PHE W 477 5.147 -3.412 -1.531 1.00 0.00 H new ATOM 0 HD2 PHE W 477 1.815 -5.901 -2.451 1.00 0.00 H new ATOM 0 HE1 PHE W 477 6.593 -4.829 -2.924 1.00 0.00 H new ATOM 0 HE2 PHE W 477 3.257 -7.320 -3.843 1.00 0.00 H new ATOM 0 HZ PHE W 477 5.649 -6.787 -4.084 1.00 0.00 H new ATOM 416 N ILE W 478 -0.030 -1.754 -0.719 1.00 0.00 N ATOM 417 CA ILE W 478 -0.913 -1.012 0.175 1.00 0.00 C ATOM 418 C ILE W 478 -2.089 -1.873 0.620 1.00 0.00 C ATOM 419 O ILE W 478 -2.837 -2.387 -0.208 1.00 0.00 O ATOM 420 CB ILE W 478 -1.461 0.269 -0.499 1.00 0.00 C ATOM 421 CG1 ILE W 478 -2.239 1.128 0.510 1.00 0.00 C ATOM 422 CG2 ILE W 478 -2.342 -0.092 -1.684 1.00 0.00 C ATOM 423 CD1 ILE W 478 -3.050 2.253 -0.120 1.00 0.00 C ATOM 0 H ILE W 478 -0.503 -2.440 -1.307 1.00 0.00 H new ATOM 0 HA ILE W 478 -0.316 -0.730 1.042 1.00 0.00 H new ATOM 0 HB ILE W 478 -0.615 0.854 -0.860 1.00 0.00 H new ATOM 0 HG12 ILE W 478 -2.912 0.484 1.076 1.00 0.00 H new ATOM 0 HG13 ILE W 478 -1.535 1.558 1.223 1.00 0.00 H new ATOM 0 HG21 ILE W 478 -2.720 0.819 -2.147 1.00 0.00 H new ATOM 0 HG22 ILE W 478 -1.759 -0.655 -2.413 1.00 0.00 H new ATOM 0 HG23 ILE W 478 -3.180 -0.700 -1.343 1.00 0.00 H new ATOM 0 HD11 ILE W 478 -3.568 2.810 0.661 1.00 0.00 H new ATOM 0 HD12 ILE W 478 -2.383 2.923 -0.662 1.00 0.00 H new ATOM 0 HD13 ILE W 478 -3.781 1.832 -0.811 1.00 0.00 H new ATOM 435 N ASN W 479 -2.253 -2.022 1.929 1.00 0.00 N ATOM 436 CA ASN W 479 -3.346 -2.822 2.467 1.00 0.00 C ATOM 437 C ASN W 479 -4.538 -1.939 2.829 1.00 0.00 C ATOM 438 O ASN W 479 -4.372 -0.787 3.225 1.00 0.00 O ATOM 439 CB ASN W 479 -2.875 -3.618 3.689 1.00 0.00 C ATOM 440 CG ASN W 479 -2.719 -2.760 4.931 1.00 0.00 C ATOM 441 OD1 ASN W 479 -2.730 -1.531 4.859 1.00 0.00 O ATOM 442 ND2 ASN W 479 -2.573 -3.410 6.080 1.00 0.00 N ATOM 0 H ASN W 479 -1.647 -1.602 2.634 1.00 0.00 H new ATOM 0 HA ASN W 479 -3.666 -3.525 1.698 1.00 0.00 H new ATOM 0 HB2 ASN W 479 -3.589 -4.416 3.893 1.00 0.00 H new ATOM 0 HB3 ASN W 479 -1.921 -4.094 3.460 1.00 0.00 H new ATOM 0 HD21 ASN W 479 -2.464 -2.889 6.950 1.00 0.00 H new ATOM 0 HD22 ASN W 479 -2.570 -4.430 6.092 1.00 0.00 H new ATOM 449 N HIS W 480 -5.740 -2.488 2.683 1.00 0.00 N ATOM 450 CA HIS W 480 -6.959 -1.749 2.987 1.00 0.00 C ATOM 451 C HIS W 480 -7.528 -2.128 4.356 1.00 0.00 C ATOM 452 O HIS W 480 -8.490 -1.517 4.821 1.00 0.00 O ATOM 453 CB HIS W 480 -8.010 -1.994 1.902 1.00 0.00 C ATOM 454 CG HIS W 480 -7.907 -1.048 0.744 1.00 0.00 C ATOM 455 ND1 HIS W 480 -9.023 -0.468 0.193 1.00 0.00 N ATOM 456 CD2 HIS W 480 -6.809 -0.620 0.075 1.00 0.00 C ATOM 457 CE1 HIS W 480 -8.585 0.297 -0.790 1.00 0.00 C ATOM 458 NE2 HIS W 480 -7.250 0.237 -0.901 1.00 0.00 N ATOM 0 H HIS W 480 -5.895 -3.442 2.356 1.00 0.00 H new ATOM 0 HA HIS W 480 -6.702 -0.690 3.014 1.00 0.00 H new ATOM 0 HB2 HIS W 480 -7.911 -3.016 1.536 1.00 0.00 H new ATOM 0 HB3 HIS W 480 -9.003 -1.908 2.343 1.00 0.00 H new ATOM 0 HD2 HIS W 480 -5.785 -0.900 0.272 1.00 0.00 H new ATOM 0 HE1 HIS W 480 -9.222 0.896 -1.425 1.00 0.00 H new ATOM 0 HE2 HIS W 480 -6.673 0.733 -1.580 1.00 0.00 H new ATOM 466 N ASN W 481 -6.936 -3.131 5.004 1.00 0.00 N ATOM 467 CA ASN W 481 -7.406 -3.563 6.317 1.00 0.00 C ATOM 468 C ASN W 481 -7.299 -2.425 7.326 1.00 0.00 C ATOM 469 O ASN W 481 -8.241 -2.144 8.066 1.00 0.00 O ATOM 470 CB ASN W 481 -6.603 -4.769 6.815 1.00 0.00 C ATOM 471 CG ASN W 481 -6.244 -5.735 5.703 1.00 0.00 C ATOM 472 OD1 ASN W 481 -5.021 -5.620 5.199 1.00 0.00 O flip ATOM 473 ND2 ASN W 481 -7.052 -6.572 5.305 1.00 0.00 N flip ATOM 0 H ASN W 481 -6.138 -3.654 4.644 1.00 0.00 H new ATOM 0 HA ASN W 481 -8.452 -3.854 6.217 1.00 0.00 H new ATOM 0 HB2 ASN W 481 -5.689 -4.418 7.295 1.00 0.00 H new ATOM 0 HB3 ASN W 481 -7.180 -5.295 7.575 1.00 0.00 H new ATOM 0 HD21 ASN W 481 -7.981 -6.623 5.723 1.00 0.00 H new ATOM 0 HD22 ASN W 481 -6.793 -7.215 4.557 1.00 0.00 H new ATOM 480 N ILE W 482 -6.142 -1.771 7.344 1.00 0.00 N ATOM 481 CA ILE W 482 -5.905 -0.659 8.255 1.00 0.00 C ATOM 482 C ILE W 482 -5.366 0.552 7.502 1.00 0.00 C ATOM 483 O ILE W 482 -4.663 1.388 8.069 1.00 0.00 O ATOM 484 CB ILE W 482 -4.909 -1.042 9.368 1.00 0.00 C ATOM 485 CG1 ILE W 482 -3.749 -1.852 8.789 1.00 0.00 C ATOM 486 CG2 ILE W 482 -5.616 -1.827 10.464 1.00 0.00 C ATOM 487 CD1 ILE W 482 -2.682 -2.193 9.808 1.00 0.00 C ATOM 0 H ILE W 482 -5.353 -1.993 6.737 1.00 0.00 H new ATOM 0 HA ILE W 482 -6.864 -0.410 8.710 1.00 0.00 H new ATOM 0 HB ILE W 482 -4.506 -0.128 9.804 1.00 0.00 H new ATOM 0 HG12 ILE W 482 -4.139 -2.775 8.361 1.00 0.00 H new ATOM 0 HG13 ILE W 482 -3.295 -1.289 7.974 1.00 0.00 H new ATOM 0 HG21 ILE W 482 -4.900 -2.090 11.243 1.00 0.00 H new ATOM 0 HG22 ILE W 482 -6.411 -1.217 10.893 1.00 0.00 H new ATOM 0 HG23 ILE W 482 -6.044 -2.736 10.042 1.00 0.00 H new ATOM 0 HD11 ILE W 482 -1.890 -2.768 9.327 1.00 0.00 H new ATOM 0 HD12 ILE W 482 -2.264 -1.274 10.219 1.00 0.00 H new ATOM 0 HD13 ILE W 482 -3.122 -2.783 10.612 1.00 0.00 H new ATOM 499 N LYS W 483 -5.705 0.639 6.216 1.00 0.00 N ATOM 500 CA LYS W 483 -5.262 1.745 5.370 1.00 0.00 C ATOM 501 C LYS W 483 -3.792 2.084 5.612 1.00 0.00 C ATOM 502 O LYS W 483 -3.473 3.028 6.334 1.00 0.00 O ATOM 503 CB LYS W 483 -6.128 2.981 5.622 1.00 0.00 C ATOM 504 CG LYS W 483 -7.620 2.706 5.535 1.00 0.00 C ATOM 505 CD LYS W 483 -8.124 1.969 6.764 1.00 0.00 C ATOM 506 CE LYS W 483 -9.521 2.426 7.154 1.00 0.00 C ATOM 507 NZ LYS W 483 -10.462 1.281 7.289 1.00 0.00 N ATOM 0 H LYS W 483 -6.288 -0.047 5.736 1.00 0.00 H new ATOM 0 HA LYS W 483 -5.369 1.431 4.332 1.00 0.00 H new ATOM 0 HB2 LYS W 483 -5.898 3.381 6.610 1.00 0.00 H new ATOM 0 HB3 LYS W 483 -5.866 3.752 4.897 1.00 0.00 H new ATOM 0 HG2 LYS W 483 -8.159 3.648 5.428 1.00 0.00 H new ATOM 0 HG3 LYS W 483 -7.831 2.115 4.644 1.00 0.00 H new ATOM 0 HD2 LYS W 483 -8.132 0.897 6.569 1.00 0.00 H new ATOM 0 HD3 LYS W 483 -7.440 2.136 7.596 1.00 0.00 H new ATOM 0 HE2 LYS W 483 -9.475 2.971 8.097 1.00 0.00 H new ATOM 0 HE3 LYS W 483 -9.899 3.120 6.403 1.00 0.00 H new ATOM 0 HZ1 LYS W 483 -11.403 1.635 7.556 1.00 0.00 H new ATOM 0 HZ2 LYS W 483 -10.526 0.776 6.382 1.00 0.00 H new ATOM 0 HZ3 LYS W 483 -10.115 0.631 8.024 1.00 0.00 H new ATOM 521 N LYS W 484 -2.901 1.307 5.002 1.00 0.00 N ATOM 522 CA LYS W 484 -1.467 1.526 5.150 1.00 0.00 C ATOM 523 C LYS W 484 -0.710 1.055 3.912 1.00 0.00 C ATOM 524 O LYS W 484 -1.269 0.376 3.051 1.00 0.00 O ATOM 525 CB LYS W 484 -0.946 0.796 6.390 1.00 0.00 C ATOM 526 CG LYS W 484 -0.307 1.721 7.413 1.00 0.00 C ATOM 527 CD LYS W 484 -1.183 1.874 8.647 1.00 0.00 C ATOM 528 CE LYS W 484 -0.659 2.962 9.570 1.00 0.00 C ATOM 529 NZ LYS W 484 -1.182 4.306 9.199 1.00 0.00 N ATOM 0 H LYS W 484 -3.148 0.521 4.401 1.00 0.00 H new ATOM 0 HA LYS W 484 -1.299 2.597 5.267 1.00 0.00 H new ATOM 0 HB2 LYS W 484 -1.771 0.261 6.861 1.00 0.00 H new ATOM 0 HB3 LYS W 484 -0.216 0.048 6.082 1.00 0.00 H new ATOM 0 HG2 LYS W 484 0.667 1.327 7.703 1.00 0.00 H new ATOM 0 HG3 LYS W 484 -0.135 2.699 6.964 1.00 0.00 H new ATOM 0 HD2 LYS W 484 -2.202 2.112 8.344 1.00 0.00 H new ATOM 0 HD3 LYS W 484 -1.224 0.927 9.185 1.00 0.00 H new ATOM 0 HE2 LYS W 484 -0.942 2.733 10.597 1.00 0.00 H new ATOM 0 HE3 LYS W 484 0.430 2.974 9.535 1.00 0.00 H new ATOM 0 HZ1 LYS W 484 -0.801 5.019 9.853 1.00 0.00 H new ATOM 0 HZ2 LYS W 484 -0.891 4.536 8.227 1.00 0.00 H new ATOM 0 HZ3 LYS W 484 -2.220 4.303 9.257 1.00 0.00 H new ATOM 543 N THR W 485 0.566 1.418 3.832 1.00 0.00 N ATOM 544 CA THR W 485 1.404 1.034 2.702 1.00 0.00 C ATOM 545 C THR W 485 2.831 0.743 3.155 1.00 0.00 C ATOM 546 O THR W 485 3.229 1.120 4.257 1.00 0.00 O ATOM 547 CB THR W 485 1.434 2.133 1.621 1.00 0.00 C ATOM 548 OG1 THR W 485 2.519 1.902 0.716 1.00 0.00 O ATOM 549 CG2 THR W 485 1.582 3.509 2.253 1.00 0.00 C ATOM 0 H THR W 485 1.043 1.979 4.538 1.00 0.00 H new ATOM 0 HA THR W 485 0.967 0.131 2.276 1.00 0.00 H new ATOM 0 HB THR W 485 0.491 2.099 1.075 1.00 0.00 H new ATOM 0 HG1 THR W 485 2.250 2.162 -0.190 1.00 0.00 H new ATOM 0 HG21 THR W 485 1.601 4.268 1.471 1.00 0.00 H new ATOM 0 HG22 THR W 485 0.740 3.696 2.920 1.00 0.00 H new ATOM 0 HG23 THR W 485 2.511 3.550 2.821 1.00 0.00 H new ATOM 557 N GLN W 486 3.598 0.064 2.306 1.00 0.00 N ATOM 558 CA GLN W 486 4.976 -0.280 2.634 1.00 0.00 C ATOM 559 C GLN W 486 5.790 -0.560 1.374 1.00 0.00 C ATOM 560 O GLN W 486 5.258 -1.042 0.373 1.00 0.00 O ATOM 561 CB GLN W 486 5.000 -1.506 3.542 1.00 0.00 C ATOM 562 CG GLN W 486 4.029 -2.588 3.106 1.00 0.00 C ATOM 563 CD GLN W 486 4.384 -3.949 3.664 1.00 0.00 C ATOM 564 OE1 GLN W 486 3.939 -4.325 4.749 1.00 0.00 O ATOM 565 NE2 GLN W 486 5.188 -4.696 2.921 1.00 0.00 N ATOM 0 H GLN W 486 3.289 -0.257 1.389 1.00 0.00 H new ATOM 0 HA GLN W 486 5.424 0.569 3.149 1.00 0.00 H new ATOM 0 HB2 GLN W 486 6.009 -1.918 3.560 1.00 0.00 H new ATOM 0 HB3 GLN W 486 4.761 -1.201 4.561 1.00 0.00 H new ATOM 0 HG2 GLN W 486 3.023 -2.319 3.428 1.00 0.00 H new ATOM 0 HG3 GLN W 486 4.013 -2.639 2.017 1.00 0.00 H new ATOM 0 HE21 GLN W 486 5.532 -4.342 2.028 1.00 0.00 H new ATOM 0 HE22 GLN W 486 5.463 -5.624 3.242 1.00 0.00 H new ATOM 574 N TRP W 487 7.082 -0.257 1.435 1.00 0.00 N ATOM 575 CA TRP W 487 7.975 -0.477 0.304 1.00 0.00 C ATOM 576 C TRP W 487 8.256 -1.965 0.111 1.00 0.00 C ATOM 577 O TRP W 487 8.290 -2.460 -1.016 1.00 0.00 O ATOM 578 CB TRP W 487 9.290 0.278 0.512 1.00 0.00 C ATOM 579 CG TRP W 487 9.319 1.618 -0.156 1.00 0.00 C ATOM 580 CD1 TRP W 487 9.461 2.834 0.449 1.00 0.00 C ATOM 581 CD2 TRP W 487 9.203 1.879 -1.559 1.00 0.00 C ATOM 582 NE1 TRP W 487 9.440 3.834 -0.492 1.00 0.00 N ATOM 583 CE2 TRP W 487 9.283 3.274 -1.733 1.00 0.00 C ATOM 584 CE3 TRP W 487 9.041 1.068 -2.686 1.00 0.00 C ATOM 585 CZ2 TRP W 487 9.206 3.874 -2.987 1.00 0.00 C ATOM 586 CZ3 TRP W 487 8.965 1.666 -3.930 1.00 0.00 C ATOM 587 CH2 TRP W 487 9.047 3.057 -4.071 1.00 0.00 C ATOM 0 H TRP W 487 7.535 0.142 2.257 1.00 0.00 H new ATOM 0 HA TRP W 487 7.483 -0.100 -0.593 1.00 0.00 H new ATOM 0 HB2 TRP W 487 9.460 0.409 1.581 1.00 0.00 H new ATOM 0 HB3 TRP W 487 10.112 -0.328 0.131 1.00 0.00 H new ATOM 0 HD1 TRP W 487 9.573 2.987 1.512 1.00 0.00 H new ATOM 0 HE1 TRP W 487 9.527 4.832 -0.299 1.00 0.00 H new ATOM 0 HE3 TRP W 487 8.976 -0.005 -2.587 1.00 0.00 H new ATOM 0 HZ2 TRP W 487 9.270 4.946 -3.099 1.00 0.00 H new ATOM 0 HZ3 TRP W 487 8.840 1.050 -4.808 1.00 0.00 H new ATOM 0 HH2 TRP W 487 8.983 3.493 -5.057 1.00 0.00 H new ATOM 598 N GLU W 488 8.460 -2.673 1.217 1.00 0.00 N ATOM 599 CA GLU W 488 8.743 -4.103 1.170 1.00 0.00 C ATOM 600 C GLU W 488 7.579 -4.873 0.556 1.00 0.00 C ATOM 601 O GLU W 488 6.541 -4.298 0.232 1.00 0.00 O ATOM 602 CB GLU W 488 9.036 -4.635 2.575 1.00 0.00 C ATOM 603 CG GLU W 488 10.504 -4.949 2.811 1.00 0.00 C ATOM 604 CD GLU W 488 10.929 -4.703 4.245 1.00 0.00 C ATOM 605 OE1 GLU W 488 10.056 -4.738 5.138 1.00 0.00 O ATOM 606 OE2 GLU W 488 12.135 -4.476 4.475 1.00 0.00 O ATOM 0 H GLU W 488 8.435 -2.279 2.158 1.00 0.00 H new ATOM 0 HA GLU W 488 9.622 -4.250 0.542 1.00 0.00 H new ATOM 0 HB2 GLU W 488 8.708 -3.899 3.309 1.00 0.00 H new ATOM 0 HB3 GLU W 488 8.448 -5.537 2.743 1.00 0.00 H new ATOM 0 HG2 GLU W 488 10.695 -5.991 2.553 1.00 0.00 H new ATOM 0 HG3 GLU W 488 11.114 -4.338 2.145 1.00 0.00 H new ATOM 613 N ASP W 489 7.762 -6.180 0.400 1.00 0.00 N ATOM 614 CA ASP W 489 6.730 -7.036 -0.174 1.00 0.00 C ATOM 615 C ASP W 489 6.062 -7.883 0.911 1.00 0.00 C ATOM 616 O ASP W 489 6.683 -8.786 1.471 1.00 0.00 O ATOM 617 CB ASP W 489 7.338 -7.947 -1.242 1.00 0.00 C ATOM 618 CG ASP W 489 7.850 -7.172 -2.439 1.00 0.00 C ATOM 619 OD1 ASP W 489 8.356 -6.046 -2.246 1.00 0.00 O ATOM 620 OD2 ASP W 489 7.746 -7.690 -3.571 1.00 0.00 O ATOM 0 H ASP W 489 8.617 -6.670 0.664 1.00 0.00 H new ATOM 0 HA ASP W 489 5.973 -6.399 -0.632 1.00 0.00 H new ATOM 0 HB2 ASP W 489 8.157 -8.518 -0.805 1.00 0.00 H new ATOM 0 HB3 ASP W 489 6.588 -8.666 -1.572 1.00 0.00 H new ATOM 625 N PRO W 490 4.784 -7.602 1.228 1.00 0.00 N ATOM 626 CA PRO W 490 4.046 -8.348 2.255 1.00 0.00 C ATOM 627 C PRO W 490 3.689 -9.759 1.804 1.00 0.00 C ATOM 628 O PRO W 490 3.622 -10.683 2.615 1.00 0.00 O ATOM 629 CB PRO W 490 2.778 -7.516 2.451 1.00 0.00 C ATOM 630 CG PRO W 490 2.580 -6.827 1.147 1.00 0.00 C ATOM 631 CD PRO W 490 3.959 -6.543 0.617 1.00 0.00 C ATOM 0 HA PRO W 490 4.634 -8.480 3.164 1.00 0.00 H new ATOM 0 HB2 PRO W 490 1.924 -8.146 2.701 1.00 0.00 H new ATOM 0 HB3 PRO W 490 2.895 -6.800 3.265 1.00 0.00 H new ATOM 0 HG2 PRO W 490 2.017 -7.454 0.455 1.00 0.00 H new ATOM 0 HG3 PRO W 490 2.013 -5.905 1.275 1.00 0.00 H new ATOM 0 HD2 PRO W 490 3.988 -6.588 -0.472 1.00 0.00 H new ATOM 0 HD3 PRO W 490 4.303 -5.549 0.904 1.00 0.00 H new ATOM 639 N ARG W 491 3.459 -9.918 0.505 1.00 0.00 N ATOM 640 CA ARG W 491 3.107 -11.219 -0.057 1.00 0.00 C ATOM 641 C ARG W 491 4.316 -12.151 -0.109 1.00 0.00 C ATOM 642 O ARG W 491 4.166 -13.361 -0.282 1.00 0.00 O ATOM 643 CB ARG W 491 2.522 -11.051 -1.460 1.00 0.00 C ATOM 644 CG ARG W 491 3.285 -10.061 -2.327 1.00 0.00 C ATOM 645 CD ARG W 491 2.947 -10.235 -3.798 1.00 0.00 C ATOM 646 NE ARG W 491 3.321 -11.556 -4.293 1.00 0.00 N ATOM 647 CZ ARG W 491 2.967 -12.021 -5.487 1.00 0.00 C ATOM 648 NH1 ARG W 491 2.235 -11.274 -6.301 1.00 0.00 N ATOM 649 NH2 ARG W 491 3.347 -13.234 -5.867 1.00 0.00 N ATOM 0 H ARG W 491 3.510 -9.163 -0.179 1.00 0.00 H new ATOM 0 HA ARG W 491 2.359 -11.669 0.595 1.00 0.00 H new ATOM 0 HB2 ARG W 491 2.509 -12.021 -1.957 1.00 0.00 H new ATOM 0 HB3 ARG W 491 1.486 -10.723 -1.375 1.00 0.00 H new ATOM 0 HG2 ARG W 491 3.047 -9.044 -2.016 1.00 0.00 H new ATOM 0 HG3 ARG W 491 4.356 -10.197 -2.180 1.00 0.00 H new ATOM 0 HD2 ARG W 491 1.878 -10.082 -3.945 1.00 0.00 H new ATOM 0 HD3 ARG W 491 3.461 -9.471 -4.381 1.00 0.00 H new ATOM 0 HE ARG W 491 3.885 -12.155 -3.690 1.00 0.00 H new ATOM 0 HH11 ARG W 491 1.942 -10.341 -6.012 1.00 0.00 H new ATOM 0 HH12 ARG W 491 1.964 -11.632 -7.217 1.00 0.00 H new ATOM 0 HH21 ARG W 491 3.911 -13.811 -5.243 1.00 0.00 H new ATOM 0 HH22 ARG W 491 3.075 -13.590 -6.783 1.00 0.00 H new ATOM 900 N PRO B 614 7.779 5.068 4.345 1.00 0.00 N ATOM 901 CA PRO B 614 6.828 4.295 3.536 1.00 0.00 C ATOM 902 C PRO B 614 6.213 5.125 2.412 1.00 0.00 C ATOM 903 O PRO B 614 6.103 6.346 2.520 1.00 0.00 O ATOM 904 CB PRO B 614 5.749 3.879 4.542 1.00 0.00 C ATOM 905 CG PRO B 614 6.412 3.959 5.873 1.00 0.00 C ATOM 906 CD PRO B 614 7.405 5.082 5.771 1.00 0.00 C ATOM 0 HA PRO B 614 7.312 3.454 3.040 1.00 0.00 H new ATOM 0 HB2 PRO B 614 4.885 4.542 4.491 1.00 0.00 H new ATOM 0 HB3 PRO B 614 5.389 2.870 4.340 1.00 0.00 H new ATOM 0 HG2 PRO B 614 5.684 4.152 6.661 1.00 0.00 H new ATOM 0 HG3 PRO B 614 6.908 3.020 6.120 1.00 0.00 H new ATOM 0 HD2 PRO B 614 6.966 6.036 6.063 1.00 0.00 H new ATOM 0 HD3 PRO B 614 8.268 4.917 6.416 1.00 0.00 H new ATOM 914 N PRO B 615 5.801 4.468 1.314 1.00 0.00 N ATOM 915 CA PRO B 615 5.191 5.151 0.169 1.00 0.00 C ATOM 916 C PRO B 615 4.023 6.042 0.583 1.00 0.00 C ATOM 917 O PRO B 615 3.759 6.220 1.772 1.00 0.00 O ATOM 918 CB PRO B 615 4.700 4.004 -0.716 1.00 0.00 C ATOM 919 CG PRO B 615 5.567 2.846 -0.353 1.00 0.00 C ATOM 920 CD PRO B 615 5.893 3.012 1.105 1.00 0.00 C ATOM 0 HA PRO B 615 5.896 5.816 -0.329 1.00 0.00 H new ATOM 0 HB2 PRO B 615 3.648 3.784 -0.532 1.00 0.00 H new ATOM 0 HB3 PRO B 615 4.793 4.252 -1.773 1.00 0.00 H new ATOM 0 HG2 PRO B 615 5.052 1.902 -0.532 1.00 0.00 H new ATOM 0 HG3 PRO B 615 6.475 2.834 -0.957 1.00 0.00 H new ATOM 0 HD2 PRO B 615 5.190 2.470 1.738 1.00 0.00 H new ATOM 0 HD3 PRO B 615 6.888 2.635 1.339 1.00 0.00 H new ATOM 928 N PRO B 616 3.303 6.615 -0.397 1.00 0.00 N ATOM 929 CA PRO B 616 2.158 7.491 -0.128 1.00 0.00 C ATOM 930 C PRO B 616 1.086 6.801 0.707 1.00 0.00 C ATOM 931 O PRO B 616 0.450 5.848 0.257 1.00 0.00 O ATOM 932 CB PRO B 616 1.618 7.824 -1.523 1.00 0.00 C ATOM 933 CG PRO B 616 2.762 7.585 -2.446 1.00 0.00 C ATOM 934 CD PRO B 616 3.550 6.458 -1.841 1.00 0.00 C ATOM 0 HA PRO B 616 2.448 8.370 0.448 1.00 0.00 H new ATOM 0 HB2 PRO B 616 0.767 7.193 -1.778 1.00 0.00 H new ATOM 0 HB3 PRO B 616 1.276 8.858 -1.578 1.00 0.00 H new ATOM 0 HG2 PRO B 616 2.411 7.324 -3.444 1.00 0.00 H new ATOM 0 HG3 PRO B 616 3.376 8.480 -2.548 1.00 0.00 H new ATOM 0 HD2 PRO B 616 3.211 5.488 -2.205 1.00 0.00 H new ATOM 0 HD3 PRO B 616 4.611 6.535 -2.079 1.00 0.00 H new ATOM 942 N ASN B 617 0.886 7.293 1.925 1.00 0.00 N ATOM 943 CA ASN B 617 -0.113 6.731 2.826 1.00 0.00 C ATOM 944 C ASN B 617 -1.501 6.787 2.196 1.00 0.00 C ATOM 945 O ASN B 617 -1.776 7.648 1.360 1.00 0.00 O ATOM 946 CB ASN B 617 -0.111 7.484 4.157 1.00 0.00 C ATOM 947 CG ASN B 617 -0.121 6.549 5.351 1.00 0.00 C ATOM 948 OD1 ASN B 617 -0.896 6.729 6.290 1.00 0.00 O ATOM 949 ND2 ASN B 617 0.744 5.542 5.319 1.00 0.00 N ATOM 0 H ASN B 617 1.404 8.082 2.312 1.00 0.00 H new ATOM 0 HA ASN B 617 0.142 5.687 3.009 1.00 0.00 H new ATOM 0 HB2 ASN B 617 0.770 8.124 4.208 1.00 0.00 H new ATOM 0 HB3 ASN B 617 -0.983 8.137 4.203 1.00 0.00 H new ATOM 0 HD21 ASN B 617 0.784 4.879 6.093 1.00 0.00 H new ATOM 0 HD22 ASN B 617 1.368 5.431 4.520 1.00 0.00 H new ATOM 956 N TYR B 618 -2.370 5.866 2.595 1.00 0.00 N ATOM 957 CA TYR B 618 -3.726 5.819 2.058 1.00 0.00 C ATOM 958 C TYR B 618 -4.457 7.127 2.333 1.00 0.00 C ATOM 959 O TYR B 618 -5.259 7.584 1.518 1.00 0.00 O ATOM 960 CB TYR B 618 -4.503 4.650 2.666 1.00 0.00 C ATOM 961 CG TYR B 618 -5.892 4.487 2.089 1.00 0.00 C ATOM 962 CD1 TYR B 618 -6.076 4.028 0.791 1.00 0.00 C ATOM 963 CD2 TYR B 618 -7.019 4.798 2.841 1.00 0.00 C ATOM 964 CE1 TYR B 618 -7.343 3.882 0.258 1.00 0.00 C ATOM 965 CE2 TYR B 618 -8.288 4.654 2.315 1.00 0.00 C ATOM 966 CZ TYR B 618 -8.445 4.196 1.024 1.00 0.00 C ATOM 967 OH TYR B 618 -9.708 4.054 0.497 1.00 0.00 O ATOM 0 H TYR B 618 -2.162 5.144 3.285 1.00 0.00 H new ATOM 0 HA TYR B 618 -3.659 5.675 0.980 1.00 0.00 H new ATOM 0 HB2 TYR B 618 -3.942 3.729 2.508 1.00 0.00 H new ATOM 0 HB3 TYR B 618 -4.580 4.796 3.743 1.00 0.00 H new ATOM 0 HD1 TYR B 618 -5.215 3.781 0.188 1.00 0.00 H new ATOM 0 HD2 TYR B 618 -6.900 5.158 3.852 1.00 0.00 H new ATOM 0 HE1 TYR B 618 -7.469 3.524 -0.753 1.00 0.00 H new ATOM 0 HE2 TYR B 618 -9.154 4.899 2.912 1.00 0.00 H new ATOM 0 HH TYR B 618 -10.373 4.317 1.167 1.00 0.00 H new ATOM 977 N ASP B 619 -4.168 7.730 3.479 1.00 0.00 N ATOM 978 CA ASP B 619 -4.793 8.993 3.851 1.00 0.00 C ATOM 979 C ASP B 619 -4.377 10.097 2.886 1.00 0.00 C ATOM 980 O ASP B 619 -5.105 11.069 2.686 1.00 0.00 O ATOM 981 CB ASP B 619 -4.409 9.377 5.282 1.00 0.00 C ATOM 982 CG ASP B 619 -5.162 10.596 5.776 1.00 0.00 C ATOM 983 OD1 ASP B 619 -6.273 10.426 6.321 1.00 0.00 O ATOM 984 OD2 ASP B 619 -4.642 11.721 5.615 1.00 0.00 O ATOM 0 H ASP B 619 -3.507 7.366 4.165 1.00 0.00 H new ATOM 0 HA ASP B 619 -5.875 8.870 3.798 1.00 0.00 H new ATOM 0 HB2 ASP B 619 -4.608 8.536 5.947 1.00 0.00 H new ATOM 0 HB3 ASP B 619 -3.338 9.572 5.328 1.00 0.00 H new ATOM 989 N SER B 620 -3.201 9.936 2.286 1.00 0.00 N ATOM 990 CA SER B 620 -2.683 10.912 1.337 1.00 0.00 C ATOM 991 C SER B 620 -3.042 10.523 -0.095 1.00 0.00 C ATOM 992 O SER B 620 -3.091 11.372 -0.985 1.00 0.00 O ATOM 993 CB SER B 620 -1.164 11.034 1.477 1.00 0.00 C ATOM 994 OG SER B 620 -0.748 12.384 1.365 1.00 0.00 O ATOM 0 H SER B 620 -2.588 9.136 2.442 1.00 0.00 H new ATOM 0 HA SER B 620 -3.141 11.876 1.559 1.00 0.00 H new ATOM 0 HB2 SER B 620 -0.851 10.633 2.441 1.00 0.00 H new ATOM 0 HB3 SER B 620 -0.676 10.435 0.709 1.00 0.00 H new ATOM 0 HG SER B 620 0.226 12.435 1.460 1.00 0.00 H new ATOM 1000 N LEU B 621 -3.295 9.235 -0.311 1.00 0.00 N ATOM 1001 CA LEU B 621 -3.649 8.737 -1.634 1.00 0.00 C ATOM 1002 C LEU B 621 -5.070 9.151 -2.007 1.00 0.00 C ATOM 1003 O LEU B 621 -5.218 10.097 -2.809 1.00 0.00 O ATOM 1004 CB LEU B 621 -3.522 7.213 -1.681 1.00 0.00 C ATOM 1005 CG LEU B 621 -2.154 6.689 -2.126 1.00 0.00 C ATOM 1006 CD1 LEU B 621 -2.085 5.179 -1.964 1.00 0.00 C ATOM 1007 CD2 LEU B 621 -1.877 7.087 -3.568 1.00 0.00 C ATOM 1008 OXT LEU B 621 -6.022 8.524 -1.496 1.00 0.00 O ATOM 0 H LEU B 621 -3.261 8.518 0.414 1.00 0.00 H new ATOM 0 HA LEU B 621 -2.959 9.174 -2.356 1.00 0.00 H new ATOM 0 HB2 LEU B 621 -3.742 6.815 -0.690 1.00 0.00 H new ATOM 0 HB3 LEU B 621 -4.282 6.821 -2.358 1.00 0.00 H new ATOM 0 HG LEU B 621 -1.388 7.137 -1.493 1.00 0.00 H new ATOM 0 HD11 LEU B 621 -1.106 4.823 -2.285 1.00 0.00 H new ATOM 0 HD12 LEU B 621 -2.241 4.918 -0.917 1.00 0.00 H new ATOM 0 HD13 LEU B 621 -2.859 4.712 -2.574 1.00 0.00 H new ATOM 0 HD21 LEU B 621 -0.901 6.707 -3.869 1.00 0.00 H new ATOM 0 HD22 LEU B 621 -2.646 6.666 -4.216 1.00 0.00 H new ATOM 0 HD23 LEU B 621 -1.886 8.174 -3.654 1.00 0.00 H new