USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 316 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: W 479 ASN : amide:sc= -1.28 K(o=-2,f=-6.9!) USER MOD Set 1.2: W 481 ASN :FLIP amide:sc= -0.755 F(o=-3.7,f=-2) USER MOD Single : B 617 ASN :FLIP amide:sc= 0.916 F(o=-0.32,f=0.92) 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 32:sc= 0.151 USER MOD Single : W 470 HIS : no HD1:sc= -2.69 X(o=-2.7,f=-2.6) USER MOD Single : W 471 THR OG1 : rot 180:sc= 0.102 USER MOD Single : W 480 HIS : no HD1:sc= -0.332 X(o=-0.33,f=-0.015) 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 153:sc= 0.121 USER MOD Single : W 486 GLN : amide:sc= -0.682 X(o=-0.68,f=-0.33) USER MOD ----------------------------------------------------------------- ATOM 126 N PRO W 460 -2.781 -11.419 -7.790 1.00 0.00 N ATOM 127 CA PRO W 460 -2.997 -9.978 -7.625 1.00 0.00 C ATOM 128 C PRO W 460 -2.838 -9.533 -6.175 1.00 0.00 C ATOM 129 O PRO W 460 -3.767 -8.992 -5.576 1.00 0.00 O ATOM 130 CB PRO W 460 -4.443 -9.782 -8.084 1.00 0.00 C ATOM 131 CG PRO W 460 -5.096 -11.099 -7.846 1.00 0.00 C ATOM 132 CD PRO W 460 -4.033 -12.137 -8.088 1.00 0.00 C ATOM 0 HA PRO W 460 -2.272 -9.390 -8.188 1.00 0.00 H new ATOM 0 HB2 PRO W 460 -4.934 -8.989 -7.520 1.00 0.00 H new ATOM 0 HB3 PRO W 460 -4.490 -9.501 -9.136 1.00 0.00 H new ATOM 0 HG2 PRO W 460 -5.482 -11.165 -6.829 1.00 0.00 H new ATOM 0 HG3 PRO W 460 -5.942 -11.242 -8.518 1.00 0.00 H new ATOM 0 HD2 PRO W 460 -4.163 -13.004 -7.440 1.00 0.00 H new ATOM 0 HD3 PRO W 460 -4.053 -12.501 -9.115 1.00 0.00 H new ATOM 140 N LEU W 461 -1.656 -9.765 -5.616 1.00 0.00 N ATOM 141 CA LEU W 461 -1.378 -9.390 -4.235 1.00 0.00 C ATOM 142 C LEU W 461 -2.360 -10.069 -3.283 1.00 0.00 C ATOM 143 O LEU W 461 -3.362 -10.639 -3.716 1.00 0.00 O ATOM 144 CB LEU W 461 -1.454 -7.870 -4.071 1.00 0.00 C ATOM 145 CG LEU W 461 -0.400 -7.078 -4.848 1.00 0.00 C ATOM 146 CD1 LEU W 461 -0.359 -5.635 -4.371 1.00 0.00 C ATOM 147 CD2 LEU W 461 0.970 -7.727 -4.706 1.00 0.00 C ATOM 0 H LEU W 461 -0.875 -10.211 -6.098 1.00 0.00 H new ATOM 0 HA LEU W 461 -0.370 -9.722 -3.988 1.00 0.00 H new ATOM 0 HB2 LEU W 461 -2.442 -7.535 -4.386 1.00 0.00 H new ATOM 0 HB3 LEU W 461 -1.359 -7.629 -3.012 1.00 0.00 H new ATOM 0 HG LEU W 461 -0.674 -7.084 -5.903 1.00 0.00 H new ATOM 0 HD11 LEU W 461 0.396 -5.087 -4.934 1.00 0.00 H new ATOM 0 HD12 LEU W 461 -1.334 -5.173 -4.526 1.00 0.00 H new ATOM 0 HD13 LEU W 461 -0.110 -5.609 -3.310 1.00 0.00 H new ATOM 0 HD21 LEU W 461 1.706 -7.149 -5.265 1.00 0.00 H new ATOM 0 HD22 LEU W 461 1.253 -7.753 -3.654 1.00 0.00 H new ATOM 0 HD23 LEU W 461 0.933 -8.744 -5.097 1.00 0.00 H new ATOM 159 N PRO W 462 -2.082 -10.021 -1.970 1.00 0.00 N ATOM 160 CA PRO W 462 -2.942 -10.638 -0.956 1.00 0.00 C ATOM 161 C PRO W 462 -4.283 -9.922 -0.822 1.00 0.00 C ATOM 162 O PRO W 462 -4.517 -8.900 -1.468 1.00 0.00 O ATOM 163 CB PRO W 462 -2.133 -10.508 0.346 1.00 0.00 C ATOM 164 CG PRO W 462 -0.757 -10.108 -0.071 1.00 0.00 C ATOM 165 CD PRO W 462 -0.913 -9.369 -1.366 1.00 0.00 C ATOM 0 HA PRO W 462 -3.189 -11.668 -1.212 1.00 0.00 H new ATOM 0 HB2 PRO W 462 -2.574 -9.762 1.008 1.00 0.00 H new ATOM 0 HB3 PRO W 462 -2.118 -11.451 0.893 1.00 0.00 H new ATOM 0 HG2 PRO W 462 -0.289 -9.476 0.684 1.00 0.00 H new ATOM 0 HG3 PRO W 462 -0.118 -10.982 -0.196 1.00 0.00 H new ATOM 0 HD2 PRO W 462 -1.081 -8.304 -1.207 1.00 0.00 H new ATOM 0 HD3 PRO W 462 -0.027 -9.462 -1.995 1.00 0.00 H new ATOM 173 N PRO W 463 -5.186 -10.449 0.024 1.00 0.00 N ATOM 174 CA PRO W 463 -6.507 -9.852 0.239 1.00 0.00 C ATOM 175 C PRO W 463 -6.425 -8.527 0.991 1.00 0.00 C ATOM 176 O PRO W 463 -5.820 -8.446 2.060 1.00 0.00 O ATOM 177 CB PRO W 463 -7.240 -10.901 1.078 1.00 0.00 C ATOM 178 CG PRO W 463 -6.159 -11.648 1.779 1.00 0.00 C ATOM 179 CD PRO W 463 -4.987 -11.664 0.837 1.00 0.00 C ATOM 0 HA PRO W 463 -7.007 -9.616 -0.700 1.00 0.00 H new ATOM 0 HB2 PRO W 463 -7.923 -10.434 1.788 1.00 0.00 H new ATOM 0 HB3 PRO W 463 -7.836 -11.563 0.451 1.00 0.00 H new ATOM 0 HG2 PRO W 463 -5.897 -11.164 2.720 1.00 0.00 H new ATOM 0 HG3 PRO W 463 -6.479 -12.662 2.021 1.00 0.00 H new ATOM 0 HD2 PRO W 463 -4.039 -11.637 1.374 1.00 0.00 H new ATOM 0 HD3 PRO W 463 -4.979 -12.563 0.221 1.00 0.00 H new ATOM 187 N GLY W 464 -7.031 -7.490 0.423 1.00 0.00 N ATOM 188 CA GLY W 464 -7.006 -6.183 1.055 1.00 0.00 C ATOM 189 C GLY W 464 -5.837 -5.332 0.590 1.00 0.00 C ATOM 190 O GLY W 464 -5.798 -4.128 0.849 1.00 0.00 O ATOM 0 H GLY W 464 -7.538 -7.530 -0.461 1.00 0.00 H new ATOM 0 HA2 GLY W 464 -7.939 -5.661 0.840 1.00 0.00 H new ATOM 0 HA3 GLY W 464 -6.953 -6.307 2.137 1.00 0.00 H new ATOM 194 N TRP W 465 -4.879 -5.957 -0.091 1.00 0.00 N ATOM 195 CA TRP W 465 -3.703 -5.252 -0.587 1.00 0.00 C ATOM 196 C TRP W 465 -3.928 -4.733 -2.003 1.00 0.00 C ATOM 197 O TRP W 465 -4.866 -5.143 -2.685 1.00 0.00 O ATOM 198 CB TRP W 465 -2.488 -6.178 -0.549 1.00 0.00 C ATOM 199 CG TRP W 465 -1.921 -6.343 0.820 1.00 0.00 C ATOM 200 CD1 TRP W 465 -2.280 -7.267 1.756 1.00 0.00 C ATOM 201 CD2 TRP W 465 -0.887 -5.552 1.408 1.00 0.00 C ATOM 202 NE1 TRP W 465 -1.525 -7.104 2.890 1.00 0.00 N ATOM 203 CE2 TRP W 465 -0.662 -6.057 2.700 1.00 0.00 C ATOM 204 CE3 TRP W 465 -0.127 -4.467 0.964 1.00 0.00 C ATOM 205 CZ2 TRP W 465 0.290 -5.517 3.551 1.00 0.00 C ATOM 206 CZ3 TRP W 465 0.819 -3.928 1.814 1.00 0.00 C ATOM 207 CH2 TRP W 465 1.020 -4.455 3.095 1.00 0.00 C ATOM 0 H TRP W 465 -4.896 -6.953 -0.311 1.00 0.00 H new ATOM 0 HA TRP W 465 -3.521 -4.393 0.059 1.00 0.00 H new ATOM 0 HB2 TRP W 465 -2.772 -7.156 -0.939 1.00 0.00 H new ATOM 0 HB3 TRP W 465 -1.717 -5.783 -1.210 1.00 0.00 H new ATOM 0 HD1 TRP W 465 -3.046 -8.017 1.624 1.00 0.00 H new ATOM 0 HE1 TRP W 465 -1.595 -7.670 3.736 1.00 0.00 H new ATOM 0 HE3 TRP W 465 -0.276 -4.058 -0.024 1.00 0.00 H new ATOM 0 HZ2 TRP W 465 0.449 -5.921 4.540 1.00 0.00 H new ATOM 0 HZ3 TRP W 465 1.412 -3.088 1.485 1.00 0.00 H new ATOM 0 HH2 TRP W 465 1.768 -4.013 3.737 1.00 0.00 H new ATOM 218 N GLU W 466 -3.065 -3.818 -2.431 1.00 0.00 N ATOM 219 CA GLU W 466 -3.168 -3.225 -3.757 1.00 0.00 C ATOM 220 C GLU W 466 -1.798 -2.795 -4.274 1.00 0.00 C ATOM 221 O GLU W 466 -0.963 -2.305 -3.514 1.00 0.00 O ATOM 222 CB GLU W 466 -4.106 -2.018 -3.712 1.00 0.00 C ATOM 223 CG GLU W 466 -5.434 -2.247 -4.415 1.00 0.00 C ATOM 224 CD GLU W 466 -5.368 -1.945 -5.900 1.00 0.00 C ATOM 225 OE1 GLU W 466 -5.022 -2.861 -6.676 1.00 0.00 O ATOM 226 OE2 GLU W 466 -5.664 -0.795 -6.286 1.00 0.00 O ATOM 0 H GLU W 466 -2.284 -3.470 -1.875 1.00 0.00 H new ATOM 0 HA GLU W 466 -3.570 -3.976 -4.437 1.00 0.00 H new ATOM 0 HB2 GLU W 466 -4.297 -1.756 -2.671 1.00 0.00 H new ATOM 0 HB3 GLU W 466 -3.606 -1.164 -4.169 1.00 0.00 H new ATOM 0 HG2 GLU W 466 -5.743 -3.283 -4.272 1.00 0.00 H new ATOM 0 HG3 GLU W 466 -6.198 -1.620 -3.954 1.00 0.00 H new ATOM 233 N GLU W 467 -1.575 -2.974 -5.572 1.00 0.00 N ATOM 234 CA GLU W 467 -0.308 -2.597 -6.187 1.00 0.00 C ATOM 235 C GLU W 467 -0.392 -1.199 -6.799 1.00 0.00 C ATOM 236 O GLU W 467 -0.956 -1.018 -7.877 1.00 0.00 O ATOM 237 CB GLU W 467 0.083 -3.612 -7.263 1.00 0.00 C ATOM 238 CG GLU W 467 -0.875 -3.645 -8.442 1.00 0.00 C ATOM 239 CD GLU W 467 -0.878 -4.983 -9.153 1.00 0.00 C ATOM 240 OE1 GLU W 467 0.066 -5.246 -9.927 1.00 0.00 O ATOM 241 OE2 GLU W 467 -1.824 -5.769 -8.937 1.00 0.00 O ATOM 0 H GLU W 467 -2.254 -3.377 -6.217 1.00 0.00 H new ATOM 0 HA GLU W 467 0.455 -2.589 -5.409 1.00 0.00 H new ATOM 0 HB2 GLU W 467 1.084 -3.378 -7.625 1.00 0.00 H new ATOM 0 HB3 GLU W 467 0.130 -4.605 -6.815 1.00 0.00 H new ATOM 0 HG2 GLU W 467 -1.883 -3.421 -8.093 1.00 0.00 H new ATOM 0 HG3 GLU W 467 -0.602 -2.862 -9.150 1.00 0.00 H new ATOM 248 N ARG W 468 0.178 -0.216 -6.107 1.00 0.00 N ATOM 249 CA ARG W 468 0.169 1.162 -6.591 1.00 0.00 C ATOM 250 C ARG W 468 1.561 1.573 -7.065 1.00 0.00 C ATOM 251 O ARG W 468 2.566 1.045 -6.592 1.00 0.00 O ATOM 252 CB ARG W 468 -0.310 2.112 -5.490 1.00 0.00 C ATOM 253 CG ARG W 468 -1.822 2.230 -5.403 1.00 0.00 C ATOM 254 CD ARG W 468 -2.327 3.459 -6.143 1.00 0.00 C ATOM 255 NE ARG W 468 -2.562 3.187 -7.558 1.00 0.00 N ATOM 256 CZ ARG W 468 -3.588 2.475 -8.011 1.00 0.00 C ATOM 257 NH1 ARG W 468 -4.465 1.959 -7.161 1.00 0.00 N ATOM 258 NH2 ARG W 468 -3.738 2.276 -9.313 1.00 0.00 N ATOM 0 H ARG W 468 0.650 -0.347 -5.213 1.00 0.00 H new ATOM 0 HA ARG W 468 -0.520 1.223 -7.434 1.00 0.00 H new ATOM 0 HB2 ARG W 468 0.075 1.766 -4.531 1.00 0.00 H new ATOM 0 HB3 ARG W 468 0.114 3.101 -5.665 1.00 0.00 H new ATOM 0 HG2 ARG W 468 -2.283 1.336 -5.823 1.00 0.00 H new ATOM 0 HG3 ARG W 468 -2.125 2.283 -4.357 1.00 0.00 H new ATOM 0 HD2 ARG W 468 -3.252 3.805 -5.682 1.00 0.00 H new ATOM 0 HD3 ARG W 468 -1.600 4.266 -6.045 1.00 0.00 H new ATOM 0 HE ARG W 468 -1.901 3.565 -8.237 1.00 0.00 H new ATOM 0 HH11 ARG W 468 -4.352 2.109 -6.158 1.00 0.00 H new ATOM 0 HH12 ARG W 468 -5.252 1.412 -7.510 1.00 0.00 H new ATOM 0 HH21 ARG W 468 -3.065 2.670 -9.970 1.00 0.00 H new ATOM 0 HH22 ARG W 468 -4.527 1.729 -9.658 1.00 0.00 H new ATOM 272 N THR W 469 1.612 2.513 -8.005 1.00 0.00 N ATOM 273 CA THR W 469 2.884 2.985 -8.546 1.00 0.00 C ATOM 274 C THR W 469 3.417 4.180 -7.761 1.00 0.00 C ATOM 275 O THR W 469 2.702 5.154 -7.527 1.00 0.00 O ATOM 276 CB THR W 469 2.753 3.385 -10.028 1.00 0.00 C ATOM 277 OG1 THR W 469 1.829 4.469 -10.166 1.00 0.00 O ATOM 278 CG2 THR W 469 2.288 2.205 -10.868 1.00 0.00 C ATOM 0 H THR W 469 0.789 2.962 -8.407 1.00 0.00 H new ATOM 0 HA THR W 469 3.584 2.154 -8.457 1.00 0.00 H new ATOM 0 HB THR W 469 3.734 3.700 -10.383 1.00 0.00 H new ATOM 0 HG1 THR W 469 1.872 5.039 -9.370 1.00 0.00 H new ATOM 0 HG21 THR W 469 2.203 2.512 -11.911 1.00 0.00 H new ATOM 0 HG22 THR W 469 3.011 1.393 -10.786 1.00 0.00 H new ATOM 0 HG23 THR W 469 1.317 1.864 -10.510 1.00 0.00 H new ATOM 286 N HIS W 470 4.684 4.097 -7.361 1.00 0.00 N ATOM 287 CA HIS W 470 5.322 5.170 -6.607 1.00 0.00 C ATOM 288 C HIS W 470 5.741 6.310 -7.532 1.00 0.00 C ATOM 289 O HIS W 470 5.788 6.149 -8.751 1.00 0.00 O ATOM 290 CB HIS W 470 6.541 4.637 -5.852 1.00 0.00 C ATOM 291 CG HIS W 470 7.015 5.546 -4.762 1.00 0.00 C ATOM 292 ND1 HIS W 470 6.304 5.701 -3.596 1.00 0.00 N ATOM 293 CD2 HIS W 470 8.126 6.321 -4.708 1.00 0.00 C ATOM 294 CE1 HIS W 470 6.991 6.558 -2.863 1.00 0.00 C ATOM 295 NE2 HIS W 470 8.104 6.962 -3.496 1.00 0.00 N ATOM 0 H HIS W 470 5.288 3.297 -7.547 1.00 0.00 H new ATOM 0 HA HIS W 470 4.598 5.555 -5.889 1.00 0.00 H new ATOM 0 HB2 HIS W 470 6.296 3.666 -5.423 1.00 0.00 H new ATOM 0 HB3 HIS W 470 7.355 4.477 -6.559 1.00 0.00 H new ATOM 0 HD2 HIS W 470 8.883 6.415 -5.473 1.00 0.00 H new ATOM 0 HE1 HIS W 470 6.695 6.892 -1.879 1.00 0.00 H new ATOM 0 HE2 HIS W 470 8.800 7.619 -3.143 1.00 0.00 H new ATOM 303 N THR W 471 6.047 7.461 -6.940 1.00 0.00 N ATOM 304 CA THR W 471 6.466 8.630 -7.707 1.00 0.00 C ATOM 305 C THR W 471 7.703 8.328 -8.548 1.00 0.00 C ATOM 306 O THR W 471 7.941 8.969 -9.571 1.00 0.00 O ATOM 307 CB THR W 471 6.769 9.824 -6.783 1.00 0.00 C ATOM 308 OG1 THR W 471 6.314 9.543 -5.453 1.00 0.00 O ATOM 309 CG2 THR W 471 6.098 11.089 -7.295 1.00 0.00 C ATOM 0 H THR W 471 6.013 7.609 -5.931 1.00 0.00 H new ATOM 0 HA THR W 471 5.638 8.887 -8.367 1.00 0.00 H new ATOM 0 HB THR W 471 7.848 9.982 -6.773 1.00 0.00 H new ATOM 0 HG1 THR W 471 6.512 10.306 -4.871 1.00 0.00 H new ATOM 0 HG21 THR W 471 6.327 11.918 -6.626 1.00 0.00 H new ATOM 0 HG22 THR W 471 6.467 11.317 -8.295 1.00 0.00 H new ATOM 0 HG23 THR W 471 5.019 10.939 -7.332 1.00 0.00 H new ATOM 317 N ASP W 472 8.486 7.349 -8.107 1.00 0.00 N ATOM 318 CA ASP W 472 9.702 6.965 -8.819 1.00 0.00 C ATOM 319 C ASP W 472 9.424 5.891 -9.871 1.00 0.00 C ATOM 320 O ASP W 472 10.279 5.601 -10.708 1.00 0.00 O ATOM 321 CB ASP W 472 10.757 6.463 -7.832 1.00 0.00 C ATOM 322 CG ASP W 472 11.301 7.573 -6.954 1.00 0.00 C ATOM 323 OD1 ASP W 472 11.083 8.756 -7.290 1.00 0.00 O ATOM 324 OD2 ASP W 472 11.946 7.259 -5.931 1.00 0.00 O ATOM 0 H ASP W 472 8.302 6.808 -7.262 1.00 0.00 H new ATOM 0 HA ASP W 472 10.077 7.851 -9.332 1.00 0.00 H new ATOM 0 HB2 ASP W 472 10.322 5.686 -7.203 1.00 0.00 H new ATOM 0 HB3 ASP W 472 11.578 6.004 -8.384 1.00 0.00 H new ATOM 329 N GLY W 473 8.231 5.302 -9.829 1.00 0.00 N ATOM 330 CA GLY W 473 7.884 4.273 -10.791 1.00 0.00 C ATOM 331 C GLY W 473 7.813 2.890 -10.169 1.00 0.00 C ATOM 332 O GLY W 473 7.219 1.977 -10.742 1.00 0.00 O ATOM 0 H GLY W 473 7.503 5.519 -9.149 1.00 0.00 H new ATOM 0 HA2 GLY W 473 6.922 4.514 -11.243 1.00 0.00 H new ATOM 0 HA3 GLY W 473 8.621 4.268 -11.594 1.00 0.00 H new ATOM 336 N ARG W 474 8.414 2.735 -8.993 1.00 0.00 N ATOM 337 CA ARG W 474 8.408 1.454 -8.297 1.00 0.00 C ATOM 338 C ARG W 474 7.048 1.204 -7.656 1.00 0.00 C ATOM 339 O ARG W 474 6.566 2.015 -6.865 1.00 0.00 O ATOM 340 CB ARG W 474 9.505 1.421 -7.232 1.00 0.00 C ATOM 341 CG ARG W 474 10.873 1.827 -7.757 1.00 0.00 C ATOM 342 CD ARG W 474 11.856 2.068 -6.625 1.00 0.00 C ATOM 343 NE ARG W 474 12.987 1.132 -6.669 1.00 0.00 N ATOM 344 CZ ARG W 474 14.067 1.319 -7.422 1.00 0.00 C ATOM 345 NH1 ARG W 474 14.164 2.389 -8.201 1.00 0.00 N ATOM 346 NH2 ARG W 474 15.050 0.430 -7.402 1.00 0.00 N ATOM 0 H ARG W 474 8.910 3.480 -8.503 1.00 0.00 H new ATOM 0 HA ARG W 474 8.602 0.666 -9.024 1.00 0.00 H new ATOM 0 HB2 ARG W 474 9.227 2.086 -6.414 1.00 0.00 H new ATOM 0 HB3 ARG W 474 9.568 0.415 -6.817 1.00 0.00 H new ATOM 0 HG2 ARG W 474 11.258 1.047 -8.414 1.00 0.00 H new ATOM 0 HG3 ARG W 474 10.779 2.732 -8.357 1.00 0.00 H new ATOM 0 HD2 ARG W 474 12.229 3.091 -6.681 1.00 0.00 H new ATOM 0 HD3 ARG W 474 11.340 1.969 -5.670 1.00 0.00 H new ATOM 0 HE ARG W 474 12.942 0.293 -6.091 1.00 0.00 H new ATOM 0 HH11 ARG W 474 13.408 3.073 -8.224 1.00 0.00 H new ATOM 0 HH12 ARG W 474 14.995 2.527 -8.776 1.00 0.00 H new ATOM 0 HH21 ARG W 474 14.978 -0.397 -6.809 1.00 0.00 H new ATOM 0 HH22 ARG W 474 15.879 0.573 -7.979 1.00 0.00 H new ATOM 360 N VAL W 475 6.425 0.085 -8.011 1.00 0.00 N ATOM 361 CA VAL W 475 5.112 -0.253 -7.475 1.00 0.00 C ATOM 362 C VAL W 475 5.210 -0.840 -6.071 1.00 0.00 C ATOM 363 O VAL W 475 5.705 -1.951 -5.883 1.00 0.00 O ATOM 364 CB VAL W 475 4.376 -1.254 -8.386 1.00 0.00 C ATOM 365 CG1 VAL W 475 5.123 -2.592 -8.419 1.00 0.00 C ATOM 366 CG2 VAL W 475 2.914 -1.395 -7.939 1.00 0.00 C ATOM 0 H VAL W 475 6.806 -0.600 -8.664 1.00 0.00 H new ATOM 0 HA VAL W 475 4.547 0.678 -7.431 1.00 0.00 H new ATOM 0 HB VAL W 475 4.361 -0.879 -9.410 1.00 0.00 H new ATOM 0 HG11 VAL W 475 4.592 -3.290 -9.066 1.00 0.00 H new ATOM 0 HG12 VAL W 475 6.131 -2.436 -8.803 1.00 0.00 H new ATOM 0 HG13 VAL W 475 5.178 -3.003 -7.411 1.00 0.00 H new ATOM 0 HG21 VAL W 475 2.402 -2.105 -8.589 1.00 0.00 H new ATOM 0 HG22 VAL W 475 2.881 -1.755 -6.911 1.00 0.00 H new ATOM 0 HG23 VAL W 475 2.420 -0.425 -8.000 1.00 0.00 H new ATOM 376 N PHE W 476 4.721 -0.088 -5.089 1.00 0.00 N ATOM 377 CA PHE W 476 4.737 -0.533 -3.700 1.00 0.00 C ATOM 378 C PHE W 476 3.437 -1.252 -3.347 1.00 0.00 C ATOM 379 O PHE W 476 2.516 -1.325 -4.162 1.00 0.00 O ATOM 380 CB PHE W 476 4.956 0.655 -2.762 1.00 0.00 C ATOM 381 CG PHE W 476 3.838 1.657 -2.787 1.00 0.00 C ATOM 382 CD1 PHE W 476 2.688 1.444 -2.046 1.00 0.00 C ATOM 383 CD2 PHE W 476 3.938 2.810 -3.548 1.00 0.00 C ATOM 384 CE1 PHE W 476 1.656 2.363 -2.063 1.00 0.00 C ATOM 385 CE2 PHE W 476 2.910 3.732 -3.571 1.00 0.00 C ATOM 386 CZ PHE W 476 1.767 3.509 -2.827 1.00 0.00 C ATOM 0 H PHE W 476 4.308 0.834 -5.230 1.00 0.00 H new ATOM 0 HA PHE W 476 5.562 -1.234 -3.576 1.00 0.00 H new ATOM 0 HB2 PHE W 476 5.078 0.285 -1.744 1.00 0.00 H new ATOM 0 HB3 PHE W 476 5.886 1.154 -3.033 1.00 0.00 H new ATOM 0 HD1 PHE W 476 2.596 0.549 -1.448 1.00 0.00 H new ATOM 0 HD2 PHE W 476 4.830 2.990 -4.130 1.00 0.00 H new ATOM 0 HE1 PHE W 476 0.764 2.186 -1.480 1.00 0.00 H new ATOM 0 HE2 PHE W 476 2.999 4.626 -4.170 1.00 0.00 H new ATOM 0 HZ PHE W 476 0.962 4.229 -2.843 1.00 0.00 H new ATOM 396 N PHE W 477 3.366 -1.779 -2.128 1.00 0.00 N ATOM 397 CA PHE W 477 2.174 -2.488 -1.668 1.00 0.00 C ATOM 398 C PHE W 477 1.395 -1.651 -0.657 1.00 0.00 C ATOM 399 O PHE W 477 1.977 -0.866 0.092 1.00 0.00 O ATOM 400 CB PHE W 477 2.562 -3.830 -1.047 1.00 0.00 C ATOM 401 CG PHE W 477 3.450 -4.663 -1.927 1.00 0.00 C ATOM 402 CD1 PHE W 477 4.795 -4.360 -2.059 1.00 0.00 C ATOM 403 CD2 PHE W 477 2.940 -5.748 -2.621 1.00 0.00 C ATOM 404 CE1 PHE W 477 5.615 -5.123 -2.868 1.00 0.00 C ATOM 405 CE2 PHE W 477 3.754 -6.515 -3.431 1.00 0.00 C ATOM 406 CZ PHE W 477 5.095 -6.202 -3.556 1.00 0.00 C ATOM 0 H PHE W 477 4.118 -1.729 -1.441 1.00 0.00 H new ATOM 0 HA PHE W 477 1.533 -2.666 -2.532 1.00 0.00 H new ATOM 0 HB2 PHE W 477 3.069 -3.650 -0.099 1.00 0.00 H new ATOM 0 HB3 PHE W 477 1.656 -4.393 -0.822 1.00 0.00 H new ATOM 0 HD1 PHE W 477 5.208 -3.518 -1.523 1.00 0.00 H new ATOM 0 HD2 PHE W 477 1.893 -5.997 -2.527 1.00 0.00 H new ATOM 0 HE1 PHE W 477 6.662 -4.876 -2.962 1.00 0.00 H new ATOM 0 HE2 PHE W 477 3.344 -7.358 -3.966 1.00 0.00 H new ATOM 0 HZ PHE W 477 5.734 -6.799 -4.190 1.00 0.00 H new ATOM 416 N ILE W 478 0.075 -1.823 -0.637 1.00 0.00 N ATOM 417 CA ILE W 478 -0.777 -1.079 0.287 1.00 0.00 C ATOM 418 C ILE W 478 -1.982 -1.906 0.719 1.00 0.00 C ATOM 419 O ILE W 478 -2.748 -2.381 -0.114 1.00 0.00 O ATOM 420 CB ILE W 478 -1.281 0.242 -0.344 1.00 0.00 C ATOM 421 CG1 ILE W 478 -2.013 1.106 0.693 1.00 0.00 C ATOM 422 CG2 ILE W 478 -2.190 -0.046 -1.528 1.00 0.00 C ATOM 423 CD1 ILE W 478 -2.754 2.297 0.100 1.00 0.00 C ATOM 0 H ILE W 478 -0.426 -2.468 -1.248 1.00 0.00 H new ATOM 0 HA ILE W 478 -0.163 -0.850 1.158 1.00 0.00 H new ATOM 0 HB ILE W 478 -0.413 0.798 -0.697 1.00 0.00 H new ATOM 0 HG12 ILE W 478 -2.725 0.481 1.233 1.00 0.00 H new ATOM 0 HG13 ILE W 478 -1.290 1.469 1.423 1.00 0.00 H new ATOM 0 HG21 ILE W 478 -2.535 0.894 -1.959 1.00 0.00 H new ATOM 0 HG22 ILE W 478 -1.639 -0.610 -2.281 1.00 0.00 H new ATOM 0 HG23 ILE W 478 -3.049 -0.629 -1.194 1.00 0.00 H new ATOM 0 HD11 ILE W 478 -3.244 2.855 0.898 1.00 0.00 H new ATOM 0 HD12 ILE W 478 -2.046 2.946 -0.415 1.00 0.00 H new ATOM 0 HD13 ILE W 478 -3.503 1.943 -0.608 1.00 0.00 H new ATOM 435 N ASN W 479 -2.149 -2.068 2.026 1.00 0.00 N ATOM 436 CA ASN W 479 -3.268 -2.835 2.557 1.00 0.00 C ATOM 437 C ASN W 479 -4.433 -1.920 2.921 1.00 0.00 C ATOM 438 O ASN W 479 -4.239 -0.745 3.233 1.00 0.00 O ATOM 439 CB ASN W 479 -2.823 -3.650 3.776 1.00 0.00 C ATOM 440 CG ASN W 479 -2.636 -2.801 5.020 1.00 0.00 C ATOM 441 OD1 ASN W 479 -2.605 -1.572 4.950 1.00 0.00 O ATOM 442 ND2 ASN W 479 -2.509 -3.457 6.168 1.00 0.00 N ATOM 0 H ASN W 479 -1.526 -1.680 2.735 1.00 0.00 H new ATOM 0 HA ASN W 479 -3.609 -3.522 1.783 1.00 0.00 H new ATOM 0 HB2 ASN W 479 -3.563 -4.424 3.979 1.00 0.00 H new ATOM 0 HB3 ASN W 479 -1.886 -4.157 3.545 1.00 0.00 H new ATOM 0 HD21 ASN W 479 -2.380 -2.941 7.038 1.00 0.00 H new ATOM 0 HD22 ASN W 479 -2.541 -4.476 6.179 1.00 0.00 H new ATOM 449 N HIS W 480 -5.645 -2.465 2.872 1.00 0.00 N ATOM 450 CA HIS W 480 -6.842 -1.695 3.190 1.00 0.00 C ATOM 451 C HIS W 480 -7.363 -2.010 4.594 1.00 0.00 C ATOM 452 O HIS W 480 -8.235 -1.309 5.106 1.00 0.00 O ATOM 453 CB HIS W 480 -7.935 -1.968 2.156 1.00 0.00 C ATOM 454 CG HIS W 480 -7.654 -1.368 0.813 1.00 0.00 C ATOM 455 ND1 HIS W 480 -8.640 -0.746 0.085 1.00 0.00 N ATOM 456 CD2 HIS W 480 -6.493 -1.325 0.113 1.00 0.00 C ATOM 457 CE1 HIS W 480 -8.063 -0.341 -1.032 1.00 0.00 C ATOM 458 NE2 HIS W 480 -6.763 -0.669 -1.060 1.00 0.00 N ATOM 0 H HIS W 480 -5.824 -3.436 2.615 1.00 0.00 H new ATOM 0 HA HIS W 480 -6.571 -0.640 3.163 1.00 0.00 H new ATOM 0 HB2 HIS W 480 -8.057 -3.045 2.045 1.00 0.00 H new ATOM 0 HB3 HIS W 480 -8.882 -1.577 2.529 1.00 0.00 H new ATOM 0 HD2 HIS W 480 -5.540 -1.729 0.420 1.00 0.00 H new ATOM 0 HE1 HIS W 480 -8.574 0.188 -1.823 1.00 0.00 H new ATOM 0 HE2 HIS W 480 -6.102 -0.469 -1.810 1.00 0.00 H new ATOM 466 N ASN W 481 -6.830 -3.062 5.215 1.00 0.00 N ATOM 467 CA ASN W 481 -7.258 -3.442 6.559 1.00 0.00 C ATOM 468 C ASN W 481 -7.072 -2.281 7.528 1.00 0.00 C ATOM 469 O ASN W 481 -7.988 -1.921 8.267 1.00 0.00 O ATOM 470 CB ASN W 481 -6.477 -4.661 7.060 1.00 0.00 C ATOM 471 CG ASN W 481 -6.215 -5.679 5.969 1.00 0.00 C ATOM 472 OD1 ASN W 481 -5.037 -5.600 5.363 1.00 0.00 O flip ATOM 473 ND2 ASN W 481 -7.059 -6.527 5.676 1.00 0.00 N flip ATOM 0 H ASN W 481 -6.108 -3.660 4.813 1.00 0.00 H new ATOM 0 HA ASN W 481 -8.316 -3.701 6.510 1.00 0.00 H new ATOM 0 HB2 ASN W 481 -5.526 -4.331 7.478 1.00 0.00 H new ATOM 0 HB3 ASN W 481 -7.033 -5.136 7.868 1.00 0.00 H new ATOM 0 HD21 ASN W 481 -7.952 -6.550 6.169 1.00 0.00 H new ATOM 0 HD22 ASN W 481 -6.865 -7.206 4.940 1.00 0.00 H new ATOM 480 N ILE W 482 -5.879 -1.697 7.513 1.00 0.00 N ATOM 481 CA ILE W 482 -5.565 -0.573 8.385 1.00 0.00 C ATOM 482 C ILE W 482 -4.929 0.566 7.595 1.00 0.00 C ATOM 483 O ILE W 482 -4.194 1.384 8.148 1.00 0.00 O ATOM 484 CB ILE W 482 -4.611 -0.990 9.522 1.00 0.00 C ATOM 485 CG1 ILE W 482 -3.553 -1.964 9.001 1.00 0.00 C ATOM 486 CG2 ILE W 482 -5.395 -1.614 10.669 1.00 0.00 C ATOM 487 CD1 ILE W 482 -2.565 -2.408 10.057 1.00 0.00 C ATOM 0 H ILE W 482 -5.112 -1.985 6.905 1.00 0.00 H new ATOM 0 HA ILE W 482 -6.506 -0.235 8.820 1.00 0.00 H new ATOM 0 HB ILE W 482 -4.104 -0.100 9.895 1.00 0.00 H new ATOM 0 HG12 ILE W 482 -4.051 -2.842 8.589 1.00 0.00 H new ATOM 0 HG13 ILE W 482 -3.009 -1.493 8.182 1.00 0.00 H new ATOM 0 HG21 ILE W 482 -4.708 -1.903 11.464 1.00 0.00 H new ATOM 0 HG22 ILE W 482 -6.113 -0.890 11.055 1.00 0.00 H new ATOM 0 HG23 ILE W 482 -5.926 -2.495 10.310 1.00 0.00 H new ATOM 0 HD11 ILE W 482 -1.845 -3.097 9.615 1.00 0.00 H new ATOM 0 HD12 ILE W 482 -2.040 -1.539 10.452 1.00 0.00 H new ATOM 0 HD13 ILE W 482 -3.097 -2.909 10.866 1.00 0.00 H new ATOM 499 N LYS W 483 -5.218 0.613 6.295 1.00 0.00 N ATOM 500 CA LYS W 483 -4.682 1.652 5.413 1.00 0.00 C ATOM 501 C LYS W 483 -3.216 1.957 5.725 1.00 0.00 C ATOM 502 O LYS W 483 -2.907 2.943 6.393 1.00 0.00 O ATOM 503 CB LYS W 483 -5.515 2.928 5.536 1.00 0.00 C ATOM 504 CG LYS W 483 -6.978 2.738 5.169 1.00 0.00 C ATOM 505 CD LYS W 483 -7.727 1.962 6.242 1.00 0.00 C ATOM 506 CE LYS W 483 -9.160 2.450 6.382 1.00 0.00 C ATOM 507 NZ LYS W 483 -9.994 2.068 5.209 1.00 0.00 N ATOM 0 H LYS W 483 -5.824 -0.060 5.826 1.00 0.00 H new ATOM 0 HA LYS W 483 -4.737 1.278 4.391 1.00 0.00 H new ATOM 0 HB2 LYS W 483 -5.451 3.296 6.560 1.00 0.00 H new ATOM 0 HB3 LYS W 483 -5.085 3.696 4.893 1.00 0.00 H new ATOM 0 HG2 LYS W 483 -7.448 3.711 5.028 1.00 0.00 H new ATOM 0 HG3 LYS W 483 -7.050 2.209 4.219 1.00 0.00 H new ATOM 0 HD2 LYS W 483 -7.725 0.901 5.994 1.00 0.00 H new ATOM 0 HD3 LYS W 483 -7.211 2.067 7.196 1.00 0.00 H new ATOM 0 HE2 LYS W 483 -9.598 2.034 7.290 1.00 0.00 H new ATOM 0 HE3 LYS W 483 -9.165 3.534 6.493 1.00 0.00 H new ATOM 0 HZ1 LYS W 483 -10.964 2.419 5.343 1.00 0.00 H new ATOM 0 HZ2 LYS W 483 -9.591 2.485 4.346 1.00 0.00 H new ATOM 0 HZ3 LYS W 483 -10.011 1.032 5.117 1.00 0.00 H new ATOM 521 N LYS W 484 -2.321 1.106 5.234 1.00 0.00 N ATOM 522 CA LYS W 484 -0.891 1.289 5.461 1.00 0.00 C ATOM 523 C LYS W 484 -0.074 0.682 4.324 1.00 0.00 C ATOM 524 O LYS W 484 -0.182 -0.511 4.036 1.00 0.00 O ATOM 525 CB LYS W 484 -0.481 0.655 6.792 1.00 0.00 C ATOM 526 CG LYS W 484 0.387 1.559 7.652 1.00 0.00 C ATOM 527 CD LYS W 484 -0.013 1.483 9.117 1.00 0.00 C ATOM 528 CE LYS W 484 -0.150 2.868 9.729 1.00 0.00 C ATOM 529 NZ LYS W 484 -0.882 2.832 11.025 1.00 0.00 N ATOM 0 H LYS W 484 -2.559 0.285 4.678 1.00 0.00 H new ATOM 0 HA LYS W 484 -0.689 2.360 5.496 1.00 0.00 H new ATOM 0 HB2 LYS W 484 -1.378 0.388 7.350 1.00 0.00 H new ATOM 0 HB3 LYS W 484 0.058 -0.271 6.593 1.00 0.00 H new ATOM 0 HG2 LYS W 484 1.433 1.272 7.544 1.00 0.00 H new ATOM 0 HG3 LYS W 484 0.301 2.588 7.303 1.00 0.00 H new ATOM 0 HD2 LYS W 484 -0.958 0.948 9.210 1.00 0.00 H new ATOM 0 HD3 LYS W 484 0.733 0.912 9.670 1.00 0.00 H new ATOM 0 HE2 LYS W 484 0.840 3.296 9.883 1.00 0.00 H new ATOM 0 HE3 LYS W 484 -0.675 3.522 9.033 1.00 0.00 H new ATOM 0 HZ1 LYS W 484 -0.954 3.796 11.410 1.00 0.00 H new ATOM 0 HZ2 LYS W 484 -1.836 2.447 10.874 1.00 0.00 H new ATOM 0 HZ3 LYS W 484 -0.367 2.228 11.698 1.00 0.00 H new ATOM 543 N THR W 485 0.748 1.509 3.685 1.00 0.00 N ATOM 544 CA THR W 485 1.588 1.053 2.584 1.00 0.00 C ATOM 545 C THR W 485 2.988 0.694 3.074 1.00 0.00 C ATOM 546 O THR W 485 3.368 1.040 4.193 1.00 0.00 O ATOM 547 CB THR W 485 1.704 2.119 1.477 1.00 0.00 C ATOM 548 OG1 THR W 485 2.785 1.791 0.598 1.00 0.00 O ATOM 549 CG2 THR W 485 1.933 3.500 2.073 1.00 0.00 C ATOM 0 H THR W 485 0.850 2.498 3.911 1.00 0.00 H new ATOM 0 HA THR W 485 1.108 0.166 2.171 1.00 0.00 H new ATOM 0 HB THR W 485 0.768 2.134 0.918 1.00 0.00 H new ATOM 0 HG1 THR W 485 2.607 2.161 -0.292 1.00 0.00 H new ATOM 0 HG21 THR W 485 2.011 4.234 1.271 1.00 0.00 H new ATOM 0 HG22 THR W 485 1.097 3.759 2.722 1.00 0.00 H new ATOM 0 HG23 THR W 485 2.855 3.497 2.654 1.00 0.00 H new ATOM 557 N GLN W 486 3.748 -0.003 2.235 1.00 0.00 N ATOM 558 CA GLN W 486 5.101 -0.410 2.595 1.00 0.00 C ATOM 559 C GLN W 486 5.932 -0.714 1.353 1.00 0.00 C ATOM 560 O GLN W 486 5.406 -1.170 0.337 1.00 0.00 O ATOM 561 CB GLN W 486 5.048 -1.642 3.493 1.00 0.00 C ATOM 562 CG GLN W 486 4.129 -2.725 2.961 1.00 0.00 C ATOM 563 CD GLN W 486 4.524 -4.109 3.428 1.00 0.00 C ATOM 564 OE1 GLN W 486 4.213 -4.513 4.548 1.00 0.00 O ATOM 565 NE2 GLN W 486 5.218 -4.844 2.568 1.00 0.00 N ATOM 0 H GLN W 486 3.451 -0.297 1.304 1.00 0.00 H new ATOM 0 HA GLN W 486 5.574 0.414 3.130 1.00 0.00 H new ATOM 0 HB2 GLN W 486 6.054 -2.048 3.603 1.00 0.00 H new ATOM 0 HB3 GLN W 486 4.714 -1.346 4.487 1.00 0.00 H new ATOM 0 HG2 GLN W 486 3.107 -2.517 3.279 1.00 0.00 H new ATOM 0 HG3 GLN W 486 4.136 -2.698 1.871 1.00 0.00 H new ATOM 0 HE21 GLN W 486 5.453 -4.468 1.650 1.00 0.00 H new ATOM 0 HE22 GLN W 486 5.516 -5.785 2.825 1.00 0.00 H new ATOM 574 N TRP W 487 7.234 -0.460 1.446 1.00 0.00 N ATOM 575 CA TRP W 487 8.147 -0.708 0.335 1.00 0.00 C ATOM 576 C TRP W 487 8.387 -2.203 0.145 1.00 0.00 C ATOM 577 O TRP W 487 8.439 -2.697 -0.981 1.00 0.00 O ATOM 578 CB TRP W 487 9.479 0.006 0.578 1.00 0.00 C ATOM 579 CG TRP W 487 9.537 1.380 -0.016 1.00 0.00 C ATOM 580 CD1 TRP W 487 9.826 2.544 0.637 1.00 0.00 C ATOM 581 CD2 TRP W 487 9.300 1.735 -1.382 1.00 0.00 C ATOM 582 NE1 TRP W 487 9.783 3.601 -0.240 1.00 0.00 N ATOM 583 CE2 TRP W 487 9.462 3.129 -1.487 1.00 0.00 C ATOM 584 CE3 TRP W 487 8.967 1.007 -2.528 1.00 0.00 C ATOM 585 CZ2 TRP W 487 9.303 3.809 -2.691 1.00 0.00 C ATOM 586 CZ3 TRP W 487 8.809 1.684 -3.724 1.00 0.00 C ATOM 587 CH2 TRP W 487 8.978 3.073 -3.796 1.00 0.00 C ATOM 0 H TRP W 487 7.681 -0.082 2.281 1.00 0.00 H new ATOM 0 HA TRP W 487 7.688 -0.316 -0.573 1.00 0.00 H new ATOM 0 HB2 TRP W 487 9.655 0.075 1.652 1.00 0.00 H new ATOM 0 HB3 TRP W 487 10.286 -0.596 0.161 1.00 0.00 H new ATOM 0 HD1 TRP W 487 10.055 2.622 1.690 1.00 0.00 H new ATOM 0 HE1 TRP W 487 9.961 4.577 -0.002 1.00 0.00 H new ATOM 0 HE3 TRP W 487 8.836 -0.064 -2.481 1.00 0.00 H new ATOM 0 HZ2 TRP W 487 9.432 4.880 -2.750 1.00 0.00 H new ATOM 0 HZ3 TRP W 487 8.551 1.133 -4.616 1.00 0.00 H new ATOM 0 HH2 TRP W 487 8.849 3.573 -4.745 1.00 0.00 H new ATOM 598 N GLU W 488 8.542 -2.918 1.257 1.00 0.00 N ATOM 599 CA GLU W 488 8.786 -4.356 1.217 1.00 0.00 C ATOM 600 C GLU W 488 7.632 -5.096 0.549 1.00 0.00 C ATOM 601 O GLU W 488 6.671 -4.482 0.084 1.00 0.00 O ATOM 602 CB GLU W 488 9.000 -4.896 2.633 1.00 0.00 C ATOM 603 CG GLU W 488 10.328 -5.612 2.816 1.00 0.00 C ATOM 604 CD GLU W 488 11.381 -4.729 3.458 1.00 0.00 C ATOM 605 OE1 GLU W 488 11.632 -3.625 2.931 1.00 0.00 O ATOM 606 OE2 GLU W 488 11.955 -5.142 4.489 1.00 0.00 O ATOM 0 H GLU W 488 8.503 -2.524 2.197 1.00 0.00 H new ATOM 0 HA GLU W 488 9.686 -4.525 0.626 1.00 0.00 H new ATOM 0 HB2 GLU W 488 8.942 -4.069 3.341 1.00 0.00 H new ATOM 0 HB3 GLU W 488 8.190 -5.583 2.877 1.00 0.00 H new ATOM 0 HG2 GLU W 488 10.177 -6.498 3.432 1.00 0.00 H new ATOM 0 HG3 GLU W 488 10.689 -5.955 1.846 1.00 0.00 H new ATOM 613 N ASP W 489 7.735 -6.421 0.505 1.00 0.00 N ATOM 614 CA ASP W 489 6.705 -7.252 -0.108 1.00 0.00 C ATOM 615 C ASP W 489 5.993 -8.103 0.946 1.00 0.00 C ATOM 616 O ASP W 489 6.610 -8.964 1.573 1.00 0.00 O ATOM 617 CB ASP W 489 7.324 -8.159 -1.172 1.00 0.00 C ATOM 618 CG ASP W 489 8.266 -7.409 -2.094 1.00 0.00 C ATOM 619 OD1 ASP W 489 8.214 -6.161 -2.108 1.00 0.00 O ATOM 620 OD2 ASP W 489 9.055 -8.068 -2.802 1.00 0.00 O ATOM 0 H ASP W 489 8.523 -6.943 0.888 1.00 0.00 H new ATOM 0 HA ASP W 489 5.973 -6.595 -0.577 1.00 0.00 H new ATOM 0 HB2 ASP W 489 7.866 -8.969 -0.684 1.00 0.00 H new ATOM 0 HB3 ASP W 489 6.530 -8.617 -1.762 1.00 0.00 H new ATOM 625 N PRO W 490 4.685 -7.874 1.163 1.00 0.00 N ATOM 626 CA PRO W 490 3.908 -8.625 2.151 1.00 0.00 C ATOM 627 C PRO W 490 3.515 -10.017 1.662 1.00 0.00 C ATOM 628 O PRO W 490 3.429 -10.959 2.449 1.00 0.00 O ATOM 629 CB PRO W 490 2.667 -7.759 2.348 1.00 0.00 C ATOM 630 CG PRO W 490 2.486 -7.053 1.049 1.00 0.00 C ATOM 631 CD PRO W 490 3.864 -6.862 0.469 1.00 0.00 C ATOM 0 HA PRO W 490 4.477 -8.803 3.064 1.00 0.00 H new ATOM 0 HB2 PRO W 490 1.796 -8.366 2.593 1.00 0.00 H new ATOM 0 HB3 PRO W 490 2.803 -7.052 3.167 1.00 0.00 H new ATOM 0 HG2 PRO W 490 1.859 -7.636 0.375 1.00 0.00 H new ATOM 0 HG3 PRO W 490 1.990 -6.093 1.195 1.00 0.00 H new ATOM 0 HD2 PRO W 490 3.868 -7.016 -0.610 1.00 0.00 H new ATOM 0 HD3 PRO W 490 4.237 -5.854 0.649 1.00 0.00 H new ATOM 639 N ARG W 491 3.272 -10.141 0.360 1.00 0.00 N ATOM 640 CA ARG W 491 2.882 -11.420 -0.226 1.00 0.00 C ATOM 641 C ARG W 491 4.065 -12.383 -0.312 1.00 0.00 C ATOM 642 O ARG W 491 3.880 -13.587 -0.494 1.00 0.00 O ATOM 643 CB ARG W 491 2.287 -11.207 -1.620 1.00 0.00 C ATOM 644 CG ARG W 491 3.076 -10.232 -2.477 1.00 0.00 C ATOM 645 CD ARG W 491 2.824 -10.465 -3.958 1.00 0.00 C ATOM 646 NE ARG W 491 3.013 -11.862 -4.332 1.00 0.00 N ATOM 647 CZ ARG W 491 4.201 -12.456 -4.387 1.00 0.00 C ATOM 648 NH1 ARG W 491 5.300 -11.777 -4.088 1.00 0.00 N ATOM 649 NH2 ARG W 491 4.289 -13.731 -4.741 1.00 0.00 N ATOM 0 H ARG W 491 3.338 -9.373 -0.308 1.00 0.00 H new ATOM 0 HA ARG W 491 2.130 -11.864 0.426 1.00 0.00 H new ATOM 0 HB2 ARG W 491 2.233 -12.167 -2.133 1.00 0.00 H new ATOM 0 HB3 ARG W 491 1.265 -10.843 -1.518 1.00 0.00 H new ATOM 0 HG2 ARG W 491 2.800 -9.210 -2.216 1.00 0.00 H new ATOM 0 HG3 ARG W 491 4.140 -10.339 -2.266 1.00 0.00 H new ATOM 0 HD2 ARG W 491 1.808 -10.158 -4.205 1.00 0.00 H new ATOM 0 HD3 ARG W 491 3.498 -9.839 -4.543 1.00 0.00 H new ATOM 0 HE ARG W 491 2.187 -12.414 -4.564 1.00 0.00 H new ATOM 0 HH11 ARG W 491 5.235 -10.796 -3.815 1.00 0.00 H new ATOM 0 HH12 ARG W 491 6.210 -12.235 -4.131 1.00 0.00 H new ATOM 0 HH21 ARG W 491 3.445 -14.256 -4.971 1.00 0.00 H new ATOM 0 HH22 ARG W 491 5.201 -14.187 -4.783 1.00 0.00 H new ATOM 900 N PRO B 614 7.195 5.400 4.590 1.00 0.00 N ATOM 901 CA PRO B 614 6.546 4.547 3.588 1.00 0.00 C ATOM 902 C PRO B 614 5.923 5.359 2.454 1.00 0.00 C ATOM 903 O PRO B 614 5.651 6.550 2.608 1.00 0.00 O ATOM 904 CB PRO B 614 5.455 3.820 4.381 1.00 0.00 C ATOM 905 CG PRO B 614 5.912 3.871 5.798 1.00 0.00 C ATOM 906 CD PRO B 614 6.666 5.162 5.944 1.00 0.00 C ATOM 0 HA PRO B 614 7.258 3.876 3.107 1.00 0.00 H new ATOM 0 HB2 PRO B 614 4.488 4.308 4.260 1.00 0.00 H new ATOM 0 HB3 PRO B 614 5.338 2.791 4.040 1.00 0.00 H new ATOM 0 HG2 PRO B 614 5.065 3.835 6.483 1.00 0.00 H new ATOM 0 HG3 PRO B 614 6.549 3.018 6.033 1.00 0.00 H new ATOM 0 HD2 PRO B 614 6.015 5.973 6.270 1.00 0.00 H new ATOM 0 HD3 PRO B 614 7.466 5.080 6.680 1.00 0.00 H new ATOM 914 N PRO B 615 5.684 4.721 1.296 1.00 0.00 N ATOM 915 CA PRO B 615 5.088 5.389 0.136 1.00 0.00 C ATOM 916 C PRO B 615 3.859 6.211 0.515 1.00 0.00 C ATOM 917 O PRO B 615 3.418 6.188 1.664 1.00 0.00 O ATOM 918 CB PRO B 615 4.695 4.226 -0.775 1.00 0.00 C ATOM 919 CG PRO B 615 5.661 3.142 -0.438 1.00 0.00 C ATOM 920 CD PRO B 615 5.975 3.299 1.026 1.00 0.00 C ATOM 0 HA PRO B 615 5.773 6.098 -0.328 1.00 0.00 H new ATOM 0 HB2 PRO B 615 3.667 3.911 -0.595 1.00 0.00 H new ATOM 0 HB3 PRO B 615 4.763 4.505 -1.826 1.00 0.00 H new ATOM 0 HG2 PRO B 615 5.231 2.161 -0.641 1.00 0.00 H new ATOM 0 HG3 PRO B 615 6.565 3.225 -1.041 1.00 0.00 H new ATOM 0 HD2 PRO B 615 5.360 2.641 1.640 1.00 0.00 H new ATOM 0 HD3 PRO B 615 7.016 3.055 1.241 1.00 0.00 H new ATOM 928 N PRO B 616 3.287 6.951 -0.450 1.00 0.00 N ATOM 929 CA PRO B 616 2.104 7.781 -0.207 1.00 0.00 C ATOM 930 C PRO B 616 0.997 7.017 0.510 1.00 0.00 C ATOM 931 O PRO B 616 0.467 6.035 -0.010 1.00 0.00 O ATOM 932 CB PRO B 616 1.655 8.177 -1.614 1.00 0.00 C ATOM 933 CG PRO B 616 2.899 8.135 -2.433 1.00 0.00 C ATOM 934 CD PRO B 616 3.748 7.037 -1.849 1.00 0.00 C ATOM 0 HA PRO B 616 2.327 8.630 0.439 1.00 0.00 H new ATOM 0 HB2 PRO B 616 0.904 7.487 -1.999 1.00 0.00 H new ATOM 0 HB3 PRO B 616 1.209 9.171 -1.622 1.00 0.00 H new ATOM 0 HG2 PRO B 616 2.670 7.935 -3.480 1.00 0.00 H new ATOM 0 HG3 PRO B 616 3.421 9.091 -2.398 1.00 0.00 H new ATOM 0 HD2 PRO B 616 3.604 6.095 -2.377 1.00 0.00 H new ATOM 0 HD3 PRO B 616 4.810 7.277 -1.908 1.00 0.00 H new ATOM 942 N ASN B 617 0.647 7.478 1.707 1.00 0.00 N ATOM 943 CA ASN B 617 -0.402 6.842 2.496 1.00 0.00 C ATOM 944 C ASN B 617 -1.723 6.845 1.736 1.00 0.00 C ATOM 945 O ASN B 617 -1.968 7.718 0.903 1.00 0.00 O ATOM 946 CB ASN B 617 -0.569 7.559 3.837 1.00 0.00 C ATOM 947 CG ASN B 617 -0.509 6.604 5.015 1.00 0.00 C ATOM 948 OD1 ASN B 617 0.497 5.738 5.025 1.00 0.00 O flip ATOM 949 ND2 ASN B 617 -1.359 6.645 5.905 1.00 0.00 N flip ATOM 0 H ASN B 617 1.075 8.290 2.152 1.00 0.00 H new ATOM 0 HA ASN B 617 -0.109 5.809 2.682 1.00 0.00 H new ATOM 0 HB2 ASN B 617 0.212 8.312 3.943 1.00 0.00 H new ATOM 0 HB3 ASN B 617 -1.523 8.086 3.848 1.00 0.00 H new ATOM 0 HD21 ASN B 617 -2.115 7.328 5.857 1.00 0.00 H new ATOM 0 HD22 ASN B 617 -1.307 5.996 6.691 1.00 0.00 H new ATOM 956 N TYR B 618 -2.574 5.867 2.025 1.00 0.00 N ATOM 957 CA TYR B 618 -3.868 5.766 1.362 1.00 0.00 C ATOM 958 C TYR B 618 -4.710 7.007 1.637 1.00 0.00 C ATOM 959 O TYR B 618 -5.423 7.493 0.759 1.00 0.00 O ATOM 960 CB TYR B 618 -4.612 4.514 1.829 1.00 0.00 C ATOM 961 CG TYR B 618 -5.825 4.182 0.990 1.00 0.00 C ATOM 962 CD1 TYR B 618 -5.701 3.890 -0.362 1.00 0.00 C ATOM 963 CD2 TYR B 618 -7.096 4.160 1.551 1.00 0.00 C ATOM 964 CE1 TYR B 618 -6.808 3.587 -1.132 1.00 0.00 C ATOM 965 CE2 TYR B 618 -8.208 3.857 0.789 1.00 0.00 C ATOM 966 CZ TYR B 618 -8.058 3.570 -0.552 1.00 0.00 C ATOM 967 OH TYR B 618 -9.164 3.269 -1.314 1.00 0.00 O ATOM 0 H TYR B 618 -2.392 5.135 2.712 1.00 0.00 H new ATOM 0 HA TYR B 618 -3.696 5.692 0.288 1.00 0.00 H new ATOM 0 HB2 TYR B 618 -3.926 3.667 1.812 1.00 0.00 H new ATOM 0 HB3 TYR B 618 -4.924 4.652 2.864 1.00 0.00 H new ATOM 0 HD1 TYR B 618 -4.723 3.900 -0.820 1.00 0.00 H new ATOM 0 HD2 TYR B 618 -7.217 4.384 2.601 1.00 0.00 H new ATOM 0 HE1 TYR B 618 -6.694 3.365 -2.183 1.00 0.00 H new ATOM 0 HE2 TYR B 618 -9.189 3.845 1.241 1.00 0.00 H new ATOM 0 HH TYR B 618 -9.966 3.299 -0.752 1.00 0.00 H new ATOM 977 N ASP B 619 -4.614 7.521 2.859 1.00 0.00 N ATOM 978 CA ASP B 619 -5.359 8.713 3.244 1.00 0.00 C ATOM 979 C ASP B 619 -4.877 9.926 2.454 1.00 0.00 C ATOM 980 O ASP B 619 -5.620 10.887 2.256 1.00 0.00 O ATOM 981 CB ASP B 619 -5.213 8.971 4.744 1.00 0.00 C ATOM 982 CG ASP B 619 -3.762 9.051 5.177 1.00 0.00 C ATOM 983 OD1 ASP B 619 -2.956 9.659 4.441 1.00 0.00 O ATOM 984 OD2 ASP B 619 -3.432 8.506 6.251 1.00 0.00 O ATOM 0 H ASP B 619 -4.029 7.131 3.598 1.00 0.00 H new ATOM 0 HA ASP B 619 -6.412 8.546 3.017 1.00 0.00 H new ATOM 0 HB2 ASP B 619 -5.718 9.902 5.001 1.00 0.00 H new ATOM 0 HB3 ASP B 619 -5.711 8.175 5.297 1.00 0.00 H new ATOM 989 N SER B 620 -3.626 9.871 2.004 1.00 0.00 N ATOM 990 CA SER B 620 -3.039 10.960 1.233 1.00 0.00 C ATOM 991 C SER B 620 -3.193 10.719 -0.268 1.00 0.00 C ATOM 992 O SER B 620 -3.087 11.649 -1.068 1.00 0.00 O ATOM 993 CB SER B 620 -1.559 11.118 1.585 1.00 0.00 C ATOM 994 OG SER B 620 -1.307 12.377 2.185 1.00 0.00 O ATOM 0 H SER B 620 -2.999 9.082 2.161 1.00 0.00 H new ATOM 0 HA SER B 620 -3.570 11.877 1.488 1.00 0.00 H new ATOM 0 HB2 SER B 620 -1.257 10.321 2.265 1.00 0.00 H new ATOM 0 HB3 SER B 620 -0.955 11.014 0.684 1.00 0.00 H new ATOM 0 HG SER B 620 -0.354 12.451 2.402 1.00 0.00 H new ATOM 1000 N LEU B 621 -3.441 9.467 -0.648 1.00 0.00 N ATOM 1001 CA LEU B 621 -3.606 9.112 -2.054 1.00 0.00 C ATOM 1002 C LEU B 621 -4.941 9.620 -2.588 1.00 0.00 C ATOM 1003 O LEU B 621 -4.935 10.614 -3.345 1.00 0.00 O ATOM 1004 CB LEU B 621 -3.519 7.595 -2.232 1.00 0.00 C ATOM 1005 CG LEU B 621 -2.142 7.065 -2.640 1.00 0.00 C ATOM 1006 CD1 LEU B 621 -2.175 5.550 -2.780 1.00 0.00 C ATOM 1007 CD2 LEU B 621 -1.685 7.711 -3.938 1.00 0.00 C ATOM 1008 OXT LEU B 621 -5.982 9.019 -2.248 1.00 0.00 O ATOM 0 H LEU B 621 -3.532 8.683 -0.002 1.00 0.00 H new ATOM 0 HA LEU B 621 -2.803 9.585 -2.620 1.00 0.00 H new ATOM 0 HB2 LEU B 621 -3.812 7.118 -1.297 1.00 0.00 H new ATOM 0 HB3 LEU B 621 -4.246 7.291 -2.986 1.00 0.00 H new ATOM 0 HG LEU B 621 -1.428 7.323 -1.858 1.00 0.00 H new ATOM 0 HD11 LEU B 621 -1.188 5.190 -3.071 1.00 0.00 H new ATOM 0 HD12 LEU B 621 -2.459 5.103 -1.827 1.00 0.00 H new ATOM 0 HD13 LEU B 621 -2.902 5.271 -3.543 1.00 0.00 H new ATOM 0 HD21 LEU B 621 -0.704 7.322 -4.212 1.00 0.00 H new ATOM 0 HD22 LEU B 621 -2.400 7.484 -4.729 1.00 0.00 H new ATOM 0 HD23 LEU B 621 -1.623 8.791 -3.805 1.00 0.00 H new