USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 253 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 Single : A 84 GLN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Single : A 90 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 91 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 92 SER OG : rot -36:sc= 0.77 USER MOD Single : A 112 LYS NZ :NH3+ 160:sc= -0.0453 (180deg=-0.594) USER MOD Single : A 117 SER OG : rot 74:sc= 0.611 USER MOD Single : A 119 ASN : amide:sc= -0.0449 X(o=-0.045,f=-0.37) USER MOD Single : A 120 SER OG : rot 180:sc= -0.0436 USER MOD Single : A 121 CYS SG : rot -59:sc= 0.132 USER MOD Single : A 124 SER OG : rot 180:sc= 0 USER MOD Single : A 127 SER OG : rot 180:sc= 0 USER MOD Single : A 129 THR OG1 : rot -3:sc= 0.304 USER MOD ----------------------------------------------------------------- ATOM 184 N GLU A 82 15.431 -13.336 -6.104 1.00 0.00 N ATOM 185 CA GLU A 82 16.154 -12.225 -5.502 1.00 0.00 C ATOM 186 C GLU A 82 15.215 -11.041 -5.287 1.00 0.00 C ATOM 187 O GLU A 82 15.298 -10.349 -4.272 1.00 0.00 O ATOM 188 CB GLU A 82 17.312 -11.802 -6.409 1.00 0.00 C ATOM 189 CG GLU A 82 18.399 -12.879 -6.386 1.00 0.00 C ATOM 190 CD GLU A 82 19.482 -12.549 -7.407 1.00 0.00 C ATOM 191 OE1 GLU A 82 19.264 -11.651 -8.204 1.00 0.00 O ATOM 192 OE2 GLU A 82 20.516 -13.198 -7.378 1.00 0.00 O ATOM 0 HA GLU A 82 16.550 -12.547 -4.539 1.00 0.00 H new ATOM 0 HB2 GLU A 82 16.954 -11.653 -7.428 1.00 0.00 H new ATOM 0 HB3 GLU A 82 17.722 -10.850 -6.073 1.00 0.00 H new ATOM 0 HG2 GLU A 82 18.835 -12.946 -5.389 1.00 0.00 H new ATOM 0 HG3 GLU A 82 17.962 -13.853 -6.609 1.00 0.00 H new ATOM 199 N GLU A 83 14.321 -10.817 -6.246 1.00 0.00 N ATOM 200 CA GLU A 83 13.367 -9.720 -6.145 1.00 0.00 C ATOM 201 C GLU A 83 12.439 -9.926 -4.952 1.00 0.00 C ATOM 202 O GLU A 83 12.101 -8.977 -4.243 1.00 0.00 O ATOM 203 CB GLU A 83 12.537 -9.627 -7.428 1.00 0.00 C ATOM 204 CG GLU A 83 13.437 -9.205 -8.591 1.00 0.00 C ATOM 205 CD GLU A 83 13.896 -7.763 -8.401 1.00 0.00 C ATOM 206 OE1 GLU A 83 13.270 -7.060 -7.625 1.00 0.00 O ATOM 207 OE2 GLU A 83 14.867 -7.383 -9.034 1.00 0.00 O ATOM 0 H GLU A 83 14.238 -11.376 -7.095 1.00 0.00 H new ATOM 0 HA GLU A 83 13.923 -8.793 -6.005 1.00 0.00 H new ATOM 0 HB2 GLU A 83 12.074 -10.590 -7.644 1.00 0.00 H new ATOM 0 HB3 GLU A 83 11.730 -8.906 -7.299 1.00 0.00 H new ATOM 0 HG2 GLU A 83 14.302 -9.866 -8.650 1.00 0.00 H new ATOM 0 HG3 GLU A 83 12.897 -9.302 -9.533 1.00 0.00 H new ATOM 214 N GLN A 84 12.034 -11.173 -4.728 1.00 0.00 N ATOM 215 CA GLN A 84 11.151 -11.491 -3.613 1.00 0.00 C ATOM 216 C GLN A 84 11.828 -11.175 -2.285 1.00 0.00 C ATOM 217 O GLN A 84 11.198 -10.658 -1.362 1.00 0.00 O ATOM 218 CB GLN A 84 10.769 -12.971 -3.652 1.00 0.00 C ATOM 219 CG GLN A 84 9.817 -13.225 -4.822 1.00 0.00 C ATOM 220 CD GLN A 84 9.490 -14.711 -4.916 1.00 0.00 C ATOM 221 OE1 GLN A 84 9.269 -15.365 -3.897 1.00 0.00 O ATOM 222 NE2 GLN A 84 9.452 -15.287 -6.086 1.00 0.00 N ATOM 0 H GLN A 84 12.302 -11.974 -5.300 1.00 0.00 H new ATOM 0 HA GLN A 84 10.252 -10.882 -3.704 1.00 0.00 H new ATOM 0 HB2 GLN A 84 11.663 -13.585 -3.758 1.00 0.00 H new ATOM 0 HB3 GLN A 84 10.294 -13.259 -2.714 1.00 0.00 H new ATOM 0 HG2 GLN A 84 8.901 -12.651 -4.687 1.00 0.00 H new ATOM 0 HG3 GLN A 84 10.272 -12.885 -5.752 1.00 0.00 H new ATOM 0 HE21 GLN A 84 9.636 -14.742 -6.929 1.00 0.00 H new ATOM 0 HE22 GLN A 84 9.239 -16.282 -6.158 1.00 0.00 H new ATOM 231 N PHE A 85 13.115 -11.482 -2.198 1.00 0.00 N ATOM 232 CA PHE A 85 13.869 -11.221 -0.978 1.00 0.00 C ATOM 233 C PHE A 85 13.883 -9.726 -0.670 1.00 0.00 C ATOM 234 O PHE A 85 13.627 -9.311 0.460 1.00 0.00 O ATOM 235 CB PHE A 85 15.304 -11.728 -1.134 1.00 0.00 C ATOM 236 CG PHE A 85 16.088 -11.419 0.120 1.00 0.00 C ATOM 237 CD1 PHE A 85 15.862 -12.163 1.285 1.00 0.00 C ATOM 238 CD2 PHE A 85 17.042 -10.393 0.119 1.00 0.00 C ATOM 239 CE1 PHE A 85 16.589 -11.882 2.447 1.00 0.00 C ATOM 240 CE2 PHE A 85 17.769 -10.112 1.282 1.00 0.00 C ATOM 241 CZ PHE A 85 17.541 -10.856 2.446 1.00 0.00 C ATOM 0 H PHE A 85 13.656 -11.909 -2.950 1.00 0.00 H new ATOM 0 HA PHE A 85 13.388 -11.746 -0.153 1.00 0.00 H new ATOM 0 HB2 PHE A 85 15.303 -12.802 -1.319 1.00 0.00 H new ATOM 0 HB3 PHE A 85 15.776 -11.256 -1.996 1.00 0.00 H new ATOM 0 HD1 PHE A 85 15.126 -12.954 1.286 1.00 0.00 H new ATOM 0 HD2 PHE A 85 17.217 -9.819 -0.779 1.00 0.00 H new ATOM 0 HE1 PHE A 85 16.416 -12.457 3.345 1.00 0.00 H new ATOM 0 HE2 PHE A 85 18.505 -9.322 1.281 1.00 0.00 H new ATOM 0 HZ PHE A 85 18.100 -10.638 3.344 1.00 0.00 H new ATOM 251 N ALA A 86 14.181 -8.921 -1.685 1.00 0.00 N ATOM 252 CA ALA A 86 14.221 -7.474 -1.511 1.00 0.00 C ATOM 253 C ALA A 86 12.855 -6.953 -1.083 1.00 0.00 C ATOM 254 O ALA A 86 12.750 -6.065 -0.236 1.00 0.00 O ATOM 255 CB ALA A 86 14.637 -6.800 -2.820 1.00 0.00 C ATOM 0 H ALA A 86 14.397 -9.243 -2.629 1.00 0.00 H new ATOM 0 HA ALA A 86 14.950 -7.239 -0.735 1.00 0.00 H new ATOM 0 HB1 ALA A 86 14.664 -5.719 -2.680 1.00 0.00 H new ATOM 0 HB2 ALA A 86 15.626 -7.153 -3.113 1.00 0.00 H new ATOM 0 HB3 ALA A 86 13.918 -7.047 -3.601 1.00 0.00 H new ATOM 261 N LEU A 87 11.810 -7.514 -1.672 1.00 0.00 N ATOM 262 CA LEU A 87 10.454 -7.104 -1.344 1.00 0.00 C ATOM 263 C LEU A 87 10.155 -7.375 0.125 1.00 0.00 C ATOM 264 O LEU A 87 9.522 -6.562 0.800 1.00 0.00 O ATOM 265 CB LEU A 87 9.452 -7.854 -2.225 1.00 0.00 C ATOM 266 CG LEU A 87 8.003 -7.406 -1.891 1.00 0.00 C ATOM 267 CD1 LEU A 87 7.191 -7.232 -3.182 1.00 0.00 C ATOM 268 CD2 LEU A 87 7.309 -8.459 -1.008 1.00 0.00 C ATOM 0 H LEU A 87 11.874 -8.250 -2.375 1.00 0.00 H new ATOM 0 HA LEU A 87 10.362 -6.034 -1.528 1.00 0.00 H new ATOM 0 HB2 LEU A 87 9.666 -7.662 -3.276 1.00 0.00 H new ATOM 0 HB3 LEU A 87 9.553 -8.928 -2.070 1.00 0.00 H new ATOM 0 HG LEU A 87 8.055 -6.457 -1.358 1.00 0.00 H new ATOM 0 HD11 LEU A 87 6.177 -6.918 -2.935 1.00 0.00 H new ATOM 0 HD12 LEU A 87 7.662 -6.475 -3.809 1.00 0.00 H new ATOM 0 HD13 LEU A 87 7.156 -8.179 -3.720 1.00 0.00 H new ATOM 0 HD21 LEU A 87 6.294 -8.132 -0.781 1.00 0.00 H new ATOM 0 HD22 LEU A 87 7.274 -9.411 -1.537 1.00 0.00 H new ATOM 0 HD23 LEU A 87 7.867 -8.580 -0.079 1.00 0.00 H new ATOM 280 N ALA A 88 10.602 -8.526 0.612 1.00 0.00 N ATOM 281 CA ALA A 88 10.368 -8.893 2.003 1.00 0.00 C ATOM 282 C ALA A 88 10.996 -7.863 2.935 1.00 0.00 C ATOM 283 O ALA A 88 10.407 -7.486 3.947 1.00 0.00 O ATOM 284 CB ALA A 88 10.971 -10.273 2.281 1.00 0.00 C ATOM 0 H ALA A 88 11.124 -9.215 0.071 1.00 0.00 H new ATOM 0 HA ALA A 88 9.293 -8.922 2.183 1.00 0.00 H new ATOM 0 HB1 ALA A 88 10.794 -10.544 3.322 1.00 0.00 H new ATOM 0 HB2 ALA A 88 10.505 -11.012 1.629 1.00 0.00 H new ATOM 0 HB3 ALA A 88 12.044 -10.246 2.090 1.00 0.00 H new ATOM 290 N LEU A 89 12.189 -7.402 2.580 1.00 0.00 N ATOM 291 CA LEU A 89 12.880 -6.408 3.392 1.00 0.00 C ATOM 292 C LEU A 89 12.097 -5.100 3.421 1.00 0.00 C ATOM 293 O LEU A 89 11.990 -4.446 4.461 1.00 0.00 O ATOM 294 CB LEU A 89 14.277 -6.158 2.822 1.00 0.00 C ATOM 295 CG LEU A 89 15.160 -7.395 3.046 1.00 0.00 C ATOM 296 CD1 LEU A 89 16.461 -7.237 2.249 1.00 0.00 C ATOM 297 CD2 LEU A 89 15.490 -7.563 4.545 1.00 0.00 C ATOM 0 H LEU A 89 12.694 -7.697 1.744 1.00 0.00 H new ATOM 0 HA LEU A 89 12.963 -6.788 4.410 1.00 0.00 H new ATOM 0 HB2 LEU A 89 14.211 -5.935 1.757 1.00 0.00 H new ATOM 0 HB3 LEU A 89 14.725 -5.288 3.302 1.00 0.00 H new ATOM 0 HG LEU A 89 14.621 -8.280 2.708 1.00 0.00 H new ATOM 0 HD11 LEU A 89 17.092 -8.112 2.404 1.00 0.00 H new ATOM 0 HD12 LEU A 89 16.229 -7.141 1.188 1.00 0.00 H new ATOM 0 HD13 LEU A 89 16.989 -6.345 2.587 1.00 0.00 H new ATOM 0 HD21 LEU A 89 16.116 -8.444 4.683 1.00 0.00 H new ATOM 0 HD22 LEU A 89 16.022 -6.681 4.902 1.00 0.00 H new ATOM 0 HD23 LEU A 89 14.566 -7.683 5.110 1.00 0.00 H new ATOM 309 N LYS A 90 11.546 -4.725 2.276 1.00 0.00 N ATOM 310 CA LYS A 90 10.782 -3.493 2.189 1.00 0.00 C ATOM 311 C LYS A 90 9.570 -3.562 3.108 1.00 0.00 C ATOM 312 O LYS A 90 9.245 -2.598 3.790 1.00 0.00 O ATOM 313 CB LYS A 90 10.327 -3.271 0.746 1.00 0.00 C ATOM 314 CG LYS A 90 9.670 -1.892 0.617 1.00 0.00 C ATOM 315 CD LYS A 90 9.091 -1.713 -0.792 1.00 0.00 C ATOM 316 CE LYS A 90 10.216 -1.463 -1.802 1.00 0.00 C ATOM 317 NZ LYS A 90 9.623 -1.093 -3.118 1.00 0.00 N ATOM 0 H LYS A 90 11.613 -5.250 1.404 1.00 0.00 H new ATOM 0 HA LYS A 90 11.413 -2.661 2.501 1.00 0.00 H new ATOM 0 HB2 LYS A 90 11.180 -3.343 0.071 1.00 0.00 H new ATOM 0 HB3 LYS A 90 9.622 -4.049 0.453 1.00 0.00 H new ATOM 0 HG2 LYS A 90 8.879 -1.787 1.360 1.00 0.00 H new ATOM 0 HG3 LYS A 90 10.403 -1.111 0.819 1.00 0.00 H new ATOM 0 HD2 LYS A 90 8.528 -2.602 -1.077 1.00 0.00 H new ATOM 0 HD3 LYS A 90 8.392 -0.877 -0.802 1.00 0.00 H new ATOM 0 HE2 LYS A 90 10.868 -0.665 -1.447 1.00 0.00 H new ATOM 0 HE3 LYS A 90 10.832 -2.356 -1.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 90 10.384 -0.923 -3.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 90 9.018 -1.868 -3.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 90 9.053 -0.230 -3.011 1.00 0.00 H new ATOM 331 N MET A 91 8.911 -4.711 3.128 1.00 0.00 N ATOM 332 CA MET A 91 7.744 -4.896 3.983 1.00 0.00 C ATOM 333 C MET A 91 8.156 -4.880 5.456 1.00 0.00 C ATOM 334 O MET A 91 7.431 -4.379 6.321 1.00 0.00 O ATOM 335 CB MET A 91 7.056 -6.219 3.646 1.00 0.00 C ATOM 336 CG MET A 91 6.437 -6.135 2.247 1.00 0.00 C ATOM 337 SD MET A 91 5.056 -4.963 2.256 1.00 0.00 S ATOM 338 CE MET A 91 4.642 -5.084 0.497 1.00 0.00 C ATOM 0 H MET A 91 9.161 -5.525 2.567 1.00 0.00 H new ATOM 0 HA MET A 91 7.047 -4.077 3.807 1.00 0.00 H new ATOM 0 HB2 MET A 91 7.776 -7.036 3.687 1.00 0.00 H new ATOM 0 HB3 MET A 91 6.284 -6.437 4.384 1.00 0.00 H new ATOM 0 HG2 MET A 91 7.190 -5.819 1.525 1.00 0.00 H new ATOM 0 HG3 MET A 91 6.089 -7.119 1.934 1.00 0.00 H new ATOM 0 HE1 MET A 91 3.799 -4.429 0.276 1.00 0.00 H new ATOM 0 HE2 MET A 91 5.502 -4.783 -0.101 1.00 0.00 H new ATOM 0 HE3 MET A 91 4.375 -6.113 0.256 1.00 0.00 H new ATOM 348 N SER A 92 9.325 -5.446 5.734 1.00 0.00 N ATOM 349 CA SER A 92 9.821 -5.505 7.102 1.00 0.00 C ATOM 350 C SER A 92 10.031 -4.099 7.654 1.00 0.00 C ATOM 351 O SER A 92 9.944 -3.881 8.863 1.00 0.00 O ATOM 352 CB SER A 92 11.141 -6.276 7.147 1.00 0.00 C ATOM 353 OG SER A 92 12.171 -5.477 6.582 1.00 0.00 O ATOM 0 H SER A 92 9.941 -5.866 5.038 1.00 0.00 H new ATOM 0 HA SER A 92 9.081 -6.019 7.716 1.00 0.00 H new ATOM 0 HB2 SER A 92 11.389 -6.535 8.176 1.00 0.00 H new ATOM 0 HB3 SER A 92 11.048 -7.212 6.596 1.00 0.00 H new ATOM 0 HG SER A 92 11.810 -4.962 5.830 1.00 0.00 H new ATOM 359 N GLU A 93 10.309 -3.145 6.767 1.00 0.00 N ATOM 360 CA GLU A 93 10.525 -1.765 7.198 1.00 0.00 C ATOM 361 C GLU A 93 9.261 -1.194 7.840 1.00 0.00 C ATOM 362 O GLU A 93 9.325 -0.507 8.858 1.00 0.00 O ATOM 363 CB GLU A 93 10.911 -0.901 5.995 1.00 0.00 C ATOM 364 CG GLU A 93 12.313 -1.280 5.517 1.00 0.00 C ATOM 365 CD GLU A 93 13.345 -0.828 6.542 1.00 0.00 C ATOM 366 OE1 GLU A 93 13.118 0.191 7.172 1.00 0.00 O ATOM 367 OE2 GLU A 93 14.346 -1.510 6.687 1.00 0.00 O ATOM 0 H GLU A 93 10.389 -3.298 5.762 1.00 0.00 H new ATOM 0 HA GLU A 93 11.329 -1.758 7.934 1.00 0.00 H new ATOM 0 HB2 GLU A 93 10.191 -1.041 5.189 1.00 0.00 H new ATOM 0 HB3 GLU A 93 10.882 0.154 6.268 1.00 0.00 H new ATOM 0 HG2 GLU A 93 12.379 -2.358 5.372 1.00 0.00 H new ATOM 0 HG3 GLU A 93 12.517 -0.815 4.552 1.00 0.00 H new ATOM 573 N GLU A 107 9.561 9.136 18.726 1.00 0.00 N ATOM 574 CA GLU A 107 8.164 9.432 19.022 1.00 0.00 C ATOM 575 C GLU A 107 7.978 9.690 20.516 1.00 0.00 C ATOM 576 O GLU A 107 7.234 10.586 20.916 1.00 0.00 O ATOM 577 CB GLU A 107 7.277 8.266 18.582 1.00 0.00 C ATOM 578 CG GLU A 107 5.799 8.651 18.722 1.00 0.00 C ATOM 579 CD GLU A 107 5.459 9.788 17.764 1.00 0.00 C ATOM 580 OE1 GLU A 107 5.082 9.498 16.640 1.00 0.00 O ATOM 581 OE2 GLU A 107 5.583 10.933 18.167 1.00 0.00 O ATOM 0 HA GLU A 107 7.875 10.328 18.473 1.00 0.00 H new ATOM 0 HB2 GLU A 107 7.496 8.001 17.548 1.00 0.00 H new ATOM 0 HB3 GLU A 107 7.491 7.386 19.188 1.00 0.00 H new ATOM 0 HG2 GLU A 107 5.169 7.787 18.511 1.00 0.00 H new ATOM 0 HG3 GLU A 107 5.590 8.955 19.748 1.00 0.00 H new ATOM 588 N GLU A 108 8.659 8.895 21.335 1.00 0.00 N ATOM 589 CA GLU A 108 8.561 9.039 22.784 1.00 0.00 C ATOM 590 C GLU A 108 9.099 10.398 23.224 1.00 0.00 C ATOM 591 O GLU A 108 8.529 11.048 24.100 1.00 0.00 O ATOM 592 CB GLU A 108 9.349 7.923 23.476 1.00 0.00 C ATOM 593 CG GLU A 108 9.178 8.035 24.994 1.00 0.00 C ATOM 594 CD GLU A 108 9.912 6.893 25.687 1.00 0.00 C ATOM 595 OE1 GLU A 108 10.525 6.100 24.993 1.00 0.00 O ATOM 596 OE2 GLU A 108 9.845 6.826 26.904 1.00 0.00 O ATOM 0 H GLU A 108 9.281 8.149 21.023 1.00 0.00 H new ATOM 0 HA GLU A 108 7.511 8.968 23.068 1.00 0.00 H new ATOM 0 HB2 GLU A 108 8.999 6.950 23.132 1.00 0.00 H new ATOM 0 HB3 GLU A 108 10.404 7.993 23.213 1.00 0.00 H new ATOM 0 HG2 GLU A 108 9.566 8.992 25.342 1.00 0.00 H new ATOM 0 HG3 GLU A 108 8.119 8.007 25.252 1.00 0.00 H new ATOM 603 N LEU A 109 10.201 10.818 22.613 1.00 0.00 N ATOM 604 CA LEU A 109 10.807 12.101 22.955 1.00 0.00 C ATOM 605 C LEU A 109 9.855 13.248 22.651 1.00 0.00 C ATOM 606 O LEU A 109 9.752 14.201 23.424 1.00 0.00 O ATOM 607 CB LEU A 109 12.108 12.284 22.169 1.00 0.00 C ATOM 608 CG LEU A 109 13.192 11.344 22.723 1.00 0.00 C ATOM 609 CD1 LEU A 109 14.374 11.303 21.747 1.00 0.00 C ATOM 610 CD2 LEU A 109 13.686 11.842 24.099 1.00 0.00 C ATOM 0 H LEU A 109 10.689 10.296 21.886 1.00 0.00 H new ATOM 0 HA LEU A 109 11.023 12.107 24.023 1.00 0.00 H new ATOM 0 HB2 LEU A 109 11.938 12.074 21.113 1.00 0.00 H new ATOM 0 HB3 LEU A 109 12.442 13.319 22.238 1.00 0.00 H new ATOM 0 HG LEU A 109 12.768 10.347 22.839 1.00 0.00 H new ATOM 0 HD11 LEU A 109 15.145 10.638 22.136 1.00 0.00 H new ATOM 0 HD12 LEU A 109 14.034 10.936 20.779 1.00 0.00 H new ATOM 0 HD13 LEU A 109 14.785 12.306 21.631 1.00 0.00 H new ATOM 0 HD21 LEU A 109 14.453 11.166 24.477 1.00 0.00 H new ATOM 0 HD22 LEU A 109 14.105 12.843 23.995 1.00 0.00 H new ATOM 0 HD23 LEU A 109 12.850 11.869 24.798 1.00 0.00 H new ATOM 622 N LEU A 110 9.154 13.153 21.532 1.00 0.00 N ATOM 623 CA LEU A 110 8.213 14.197 21.159 1.00 0.00 C ATOM 624 C LEU A 110 7.099 14.303 22.199 1.00 0.00 C ATOM 625 O LEU A 110 6.720 15.398 22.606 1.00 0.00 O ATOM 626 CB LEU A 110 7.618 13.889 19.767 1.00 0.00 C ATOM 627 CG LEU A 110 8.400 14.619 18.666 1.00 0.00 C ATOM 628 CD1 LEU A 110 9.798 14.012 18.536 1.00 0.00 C ATOM 629 CD2 LEU A 110 7.653 14.471 17.339 1.00 0.00 C ATOM 0 H LEU A 110 9.217 12.376 20.875 1.00 0.00 H new ATOM 0 HA LEU A 110 8.739 15.151 21.118 1.00 0.00 H new ATOM 0 HB2 LEU A 110 7.643 12.814 19.586 1.00 0.00 H new ATOM 0 HB3 LEU A 110 6.572 14.193 19.739 1.00 0.00 H new ATOM 0 HG LEU A 110 8.491 15.675 18.922 1.00 0.00 H new ATOM 0 HD11 LEU A 110 10.350 14.533 17.753 1.00 0.00 H new ATOM 0 HD12 LEU A 110 10.328 14.114 19.483 1.00 0.00 H new ATOM 0 HD13 LEU A 110 9.714 12.956 18.279 1.00 0.00 H new ATOM 0 HD21 LEU A 110 8.203 14.987 16.552 1.00 0.00 H new ATOM 0 HD22 LEU A 110 7.565 13.414 17.087 1.00 0.00 H new ATOM 0 HD23 LEU A 110 6.658 14.906 17.431 1.00 0.00 H new ATOM 641 N ARG A 111 6.581 13.161 22.624 1.00 0.00 N ATOM 642 CA ARG A 111 5.514 13.149 23.612 1.00 0.00 C ATOM 643 C ARG A 111 5.981 13.805 24.907 1.00 0.00 C ATOM 644 O ARG A 111 5.249 14.577 25.527 1.00 0.00 O ATOM 645 CB ARG A 111 5.074 11.712 23.886 1.00 0.00 C ATOM 646 CG ARG A 111 3.904 11.716 24.871 1.00 0.00 C ATOM 647 CD ARG A 111 3.335 10.302 24.983 1.00 0.00 C ATOM 648 NE ARG A 111 4.339 9.395 25.525 1.00 0.00 N ATOM 649 CZ ARG A 111 4.217 8.078 25.394 1.00 0.00 C ATOM 650 NH1 ARG A 111 3.192 7.578 24.759 1.00 0.00 N ATOM 651 NH2 ARG A 111 5.124 7.286 25.898 1.00 0.00 N ATOM 0 H ARG A 111 6.878 12.239 22.304 1.00 0.00 H new ATOM 0 HA ARG A 111 4.668 13.714 23.219 1.00 0.00 H new ATOM 0 HB2 ARG A 111 4.778 11.227 22.956 1.00 0.00 H new ATOM 0 HB3 ARG A 111 5.905 11.137 24.295 1.00 0.00 H new ATOM 0 HG2 ARG A 111 4.237 12.065 25.848 1.00 0.00 H new ATOM 0 HG3 ARG A 111 3.131 12.406 24.533 1.00 0.00 H new ATOM 0 HD2 ARG A 111 2.454 10.307 25.625 1.00 0.00 H new ATOM 0 HD3 ARG A 111 3.012 9.954 24.002 1.00 0.00 H new ATOM 0 HE ARG A 111 5.149 9.777 26.013 1.00 0.00 H new ATOM 0 HH11 ARG A 111 2.485 8.198 24.364 1.00 0.00 H new ATOM 0 HH12 ARG A 111 3.098 6.567 24.658 1.00 0.00 H new ATOM 0 HH21 ARG A 111 5.926 7.678 26.392 1.00 0.00 H new ATOM 0 HH22 ARG A 111 5.031 6.275 25.798 1.00 0.00 H new ATOM 665 N LYS A 112 7.208 13.493 25.304 1.00 0.00 N ATOM 666 CA LYS A 112 7.774 14.055 26.523 1.00 0.00 C ATOM 667 C LYS A 112 7.874 15.573 26.408 1.00 0.00 C ATOM 668 O LYS A 112 7.640 16.295 27.377 1.00 0.00 O ATOM 669 CB LYS A 112 9.161 13.462 26.786 1.00 0.00 C ATOM 670 CG LYS A 112 9.713 14.010 28.106 1.00 0.00 C ATOM 671 CD LYS A 112 11.073 13.373 28.396 1.00 0.00 C ATOM 672 CE LYS A 112 11.653 13.977 29.676 1.00 0.00 C ATOM 673 NZ LYS A 112 10.749 13.676 30.822 1.00 0.00 N ATOM 0 H LYS A 112 7.828 12.857 24.802 1.00 0.00 H new ATOM 0 HA LYS A 112 7.118 13.805 27.357 1.00 0.00 H new ATOM 0 HB2 LYS A 112 9.100 12.375 26.829 1.00 0.00 H new ATOM 0 HB3 LYS A 112 9.835 13.711 25.967 1.00 0.00 H new ATOM 0 HG2 LYS A 112 9.812 15.094 28.048 1.00 0.00 H new ATOM 0 HG3 LYS A 112 9.019 13.796 28.919 1.00 0.00 H new ATOM 0 HD2 LYS A 112 10.966 12.294 28.506 1.00 0.00 H new ATOM 0 HD3 LYS A 112 11.752 13.542 27.560 1.00 0.00 H new ATOM 0 HE2 LYS A 112 12.646 13.569 29.866 1.00 0.00 H new ATOM 0 HE3 LYS A 112 11.767 15.055 29.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 112 11.275 13.773 31.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 112 9.949 14.341 30.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 112 10.391 12.703 30.736 1.00 0.00 H new ATOM 687 N ALA A 113 8.238 16.051 25.223 1.00 0.00 N ATOM 688 CA ALA A 113 8.381 17.485 25.002 1.00 0.00 C ATOM 689 C ALA A 113 7.053 18.194 25.252 1.00 0.00 C ATOM 690 O ALA A 113 7.020 19.282 25.828 1.00 0.00 O ATOM 691 CB ALA A 113 8.834 17.746 23.563 1.00 0.00 C ATOM 0 H ALA A 113 8.438 15.472 24.407 1.00 0.00 H new ATOM 0 HA ALA A 113 9.128 17.872 25.695 1.00 0.00 H new ATOM 0 HB1 ALA A 113 8.939 18.819 23.404 1.00 0.00 H new ATOM 0 HB2 ALA A 113 9.793 17.258 23.389 1.00 0.00 H new ATOM 0 HB3 ALA A 113 8.093 17.347 22.870 1.00 0.00 H new ATOM 697 N ILE A 114 5.961 17.570 24.825 1.00 0.00 N ATOM 698 CA ILE A 114 4.640 18.157 25.016 1.00 0.00 C ATOM 699 C ILE A 114 4.320 18.265 26.504 1.00 0.00 C ATOM 700 O ILE A 114 3.813 19.287 26.969 1.00 0.00 O ATOM 701 CB ILE A 114 3.579 17.296 24.324 1.00 0.00 C ATOM 702 CG1 ILE A 114 3.877 17.217 22.818 1.00 0.00 C ATOM 703 CG2 ILE A 114 2.190 17.900 24.544 1.00 0.00 C ATOM 704 CD1 ILE A 114 3.922 18.616 22.181 1.00 0.00 C ATOM 0 H ILE A 114 5.963 16.668 24.349 1.00 0.00 H new ATOM 0 HA ILE A 114 4.636 19.155 24.578 1.00 0.00 H new ATOM 0 HB ILE A 114 3.602 16.293 24.750 1.00 0.00 H new ATOM 0 HG12 ILE A 114 4.830 16.713 22.660 1.00 0.00 H new ATOM 0 HG13 ILE A 114 3.113 16.616 22.325 1.00 0.00 H new ATOM 0 HG21 ILE A 114 1.442 17.281 24.049 1.00 0.00 H new ATOM 0 HG22 ILE A 114 1.977 17.942 25.612 1.00 0.00 H new ATOM 0 HG23 ILE A 114 2.161 18.907 24.128 1.00 0.00 H new ATOM 0 HD11 ILE A 114 4.135 18.524 21.116 1.00 0.00 H new ATOM 0 HD12 ILE A 114 2.960 19.109 22.318 1.00 0.00 H new ATOM 0 HD13 ILE A 114 4.704 19.208 22.657 1.00 0.00 H new ATOM 716 N ALA A 115 4.622 17.208 27.249 1.00 0.00 N ATOM 717 CA ALA A 115 4.363 17.207 28.683 1.00 0.00 C ATOM 718 C ALA A 115 5.161 18.308 29.374 1.00 0.00 C ATOM 719 O ALA A 115 4.654 18.998 30.258 1.00 0.00 O ATOM 720 CB ALA A 115 4.741 15.852 29.277 1.00 0.00 C ATOM 0 H ALA A 115 5.041 16.351 26.889 1.00 0.00 H new ATOM 0 HA ALA A 115 3.301 17.392 28.842 1.00 0.00 H new ATOM 0 HB1 ALA A 115 4.545 15.857 30.349 1.00 0.00 H new ATOM 0 HB2 ALA A 115 4.148 15.069 28.804 1.00 0.00 H new ATOM 0 HB3 ALA A 115 5.800 15.661 29.103 1.00 0.00 H new ATOM 726 N GLU A 116 6.414 18.468 28.962 1.00 0.00 N ATOM 727 CA GLU A 116 7.273 19.491 29.547 1.00 0.00 C ATOM 728 C GLU A 116 6.728 20.883 29.250 1.00 0.00 C ATOM 729 O GLU A 116 6.746 21.765 30.108 1.00 0.00 O ATOM 730 CB GLU A 116 8.695 19.363 28.991 1.00 0.00 C ATOM 731 CG GLU A 116 9.617 20.378 29.684 1.00 0.00 C ATOM 732 CD GLU A 116 9.450 21.764 29.064 1.00 0.00 C ATOM 733 OE1 GLU A 116 9.165 21.834 27.880 1.00 0.00 O ATOM 734 OE2 GLU A 116 9.601 22.735 29.785 1.00 0.00 O ATOM 0 H GLU A 116 6.854 17.908 28.232 1.00 0.00 H new ATOM 0 HA GLU A 116 7.294 19.346 30.627 1.00 0.00 H new ATOM 0 HB2 GLU A 116 9.068 18.351 29.150 1.00 0.00 H new ATOM 0 HB3 GLU A 116 8.692 19.536 27.915 1.00 0.00 H new ATOM 0 HG2 GLU A 116 9.387 20.419 30.749 1.00 0.00 H new ATOM 0 HG3 GLU A 116 10.654 20.056 29.595 1.00 0.00 H new ATOM 741 N SER A 117 6.252 21.078 28.027 1.00 0.00 N ATOM 742 CA SER A 117 5.715 22.373 27.630 1.00 0.00 C ATOM 743 C SER A 117 4.517 22.739 28.497 1.00 0.00 C ATOM 744 O SER A 117 4.352 23.893 28.891 1.00 0.00 O ATOM 745 CB SER A 117 5.293 22.331 26.162 1.00 0.00 C ATOM 746 OG SER A 117 6.441 22.126 25.349 1.00 0.00 O ATOM 0 H SER A 117 6.227 20.364 27.299 1.00 0.00 H new ATOM 0 HA SER A 117 6.490 23.128 27.763 1.00 0.00 H new ATOM 0 HB2 SER A 117 4.572 21.530 26.002 1.00 0.00 H new ATOM 0 HB3 SER A 117 4.800 23.263 25.887 1.00 0.00 H new ATOM 0 HG SER A 117 6.736 21.195 25.428 1.00 0.00 H new ATOM 771 N ASN A 119 3.983 21.826 31.532 1.00 0.00 N ATOM 772 CA ASN A 119 4.464 22.171 32.864 1.00 0.00 C ATOM 773 C ASN A 119 5.185 23.517 32.845 1.00 0.00 C ATOM 774 O ASN A 119 5.388 24.140 33.887 1.00 0.00 O ATOM 775 CB ASN A 119 5.416 21.088 33.369 1.00 0.00 C ATOM 776 CG ASN A 119 4.652 19.787 33.590 1.00 0.00 C ATOM 777 OD1 ASN A 119 4.986 18.761 32.996 1.00 0.00 O ATOM 778 ND2 ASN A 119 3.640 19.768 34.414 1.00 0.00 N ATOM 0 HA ASN A 119 3.606 22.243 33.532 1.00 0.00 H new ATOM 0 HB2 ASN A 119 6.218 20.931 32.647 1.00 0.00 H new ATOM 0 HB3 ASN A 119 5.884 21.408 34.300 1.00 0.00 H new ATOM 0 HD21 ASN A 119 3.123 18.902 34.567 1.00 0.00 H new ATOM 0 HD22 ASN A 119 3.366 20.619 34.905 1.00 0.00 H new ATOM 785 N SER A 120 5.567 23.958 31.649 1.00 0.00 N ATOM 786 CA SER A 120 6.267 25.231 31.490 1.00 0.00 C ATOM 787 C SER A 120 5.269 26.379 31.366 1.00 0.00 C ATOM 788 O SER A 120 4.116 26.173 30.986 1.00 0.00 O ATOM 789 CB SER A 120 7.160 25.191 30.249 1.00 0.00 C ATOM 790 OG SER A 120 7.794 26.454 30.088 1.00 0.00 O ATOM 0 H SER A 120 5.404 23.454 30.777 1.00 0.00 H new ATOM 0 HA SER A 120 6.885 25.394 32.373 1.00 0.00 H new ATOM 0 HB2 SER A 120 7.909 24.405 30.350 1.00 0.00 H new ATOM 0 HB3 SER A 120 6.566 24.954 29.366 1.00 0.00 H new ATOM 0 HG SER A 120 8.369 26.433 29.295 1.00 0.00 H new ATOM 796 N CYS A 121 5.719 27.586 31.692 1.00 0.00 N ATOM 797 CA CYS A 121 4.853 28.757 31.617 1.00 0.00 C ATOM 798 C CYS A 121 4.635 29.163 30.165 1.00 0.00 C ATOM 799 O CYS A 121 5.558 29.112 29.351 1.00 0.00 O ATOM 800 CB CYS A 121 5.480 29.921 32.384 1.00 0.00 C ATOM 801 SG CYS A 121 4.385 31.359 32.299 1.00 0.00 S ATOM 0 H CYS A 121 6.670 27.778 32.008 1.00 0.00 H new ATOM 0 HA CYS A 121 3.891 28.506 32.064 1.00 0.00 H new ATOM 0 HB2 CYS A 121 5.646 29.638 33.423 1.00 0.00 H new ATOM 0 HB3 CYS A 121 6.454 30.167 31.961 1.00 0.00 H new ATOM 0 HG CYS A 121 4.205 31.694 31.056 1.00 0.00 H new ATOM 807 N ARG A 122 3.409 29.556 29.843 1.00 0.00 N ATOM 808 CA ARG A 122 3.087 29.952 28.481 1.00 0.00 C ATOM 809 C ARG A 122 3.793 31.260 28.108 1.00 0.00 C ATOM 810 O ARG A 122 4.002 32.119 28.966 1.00 0.00 O ATOM 811 CB ARG A 122 1.574 30.132 28.334 1.00 0.00 C ATOM 812 CG ARG A 122 0.891 28.768 28.429 1.00 0.00 C ATOM 813 CD ARG A 122 -0.624 28.950 28.332 1.00 0.00 C ATOM 814 NE ARG A 122 -1.293 27.661 28.460 1.00 0.00 N ATOM 815 CZ ARG A 122 -1.440 26.854 27.413 1.00 0.00 C ATOM 816 NH1 ARG A 122 -0.982 27.210 26.244 1.00 0.00 N ATOM 817 NH2 ARG A 122 -2.042 25.705 27.554 1.00 0.00 N ATOM 0 H ARG A 122 2.630 29.608 30.499 1.00 0.00 H new ATOM 0 HA ARG A 122 3.432 29.166 27.809 1.00 0.00 H new ATOM 0 HB2 ARG A 122 1.198 30.795 29.113 1.00 0.00 H new ATOM 0 HB3 ARG A 122 1.343 30.601 27.378 1.00 0.00 H new ATOM 0 HG2 ARG A 122 1.242 28.117 27.628 1.00 0.00 H new ATOM 0 HG3 ARG A 122 1.151 28.284 29.371 1.00 0.00 H new ATOM 0 HD2 ARG A 122 -0.968 29.626 29.115 1.00 0.00 H new ATOM 0 HD3 ARG A 122 -0.883 29.409 27.378 1.00 0.00 H new ATOM 0 HE ARG A 122 -1.655 27.373 29.369 1.00 0.00 H new ATOM 0 HH11 ARG A 122 -0.511 28.108 26.133 1.00 0.00 H new ATOM 0 HH12 ARG A 122 -1.095 26.590 25.442 1.00 0.00 H new ATOM 0 HH21 ARG A 122 -2.400 25.426 28.467 1.00 0.00 H new ATOM 0 HH22 ARG A 122 -2.155 25.086 26.751 1.00 0.00 H new ATOM 831 N PRO A 123 4.153 31.431 26.854 1.00 0.00 N ATOM 832 CA PRO A 123 4.838 32.671 26.377 1.00 0.00 C ATOM 833 C PRO A 123 3.903 33.882 26.376 1.00 0.00 C ATOM 834 O PRO A 123 2.687 33.740 26.243 1.00 0.00 O ATOM 835 CB PRO A 123 5.289 32.308 24.954 1.00 0.00 C ATOM 836 CG PRO A 123 4.329 31.253 24.504 1.00 0.00 C ATOM 837 CD PRO A 123 3.955 30.464 25.759 1.00 0.00 C ATOM 0 HA PRO A 123 5.665 32.963 27.025 1.00 0.00 H new ATOM 0 HB2 PRO A 123 5.259 33.177 24.296 1.00 0.00 H new ATOM 0 HB3 PRO A 123 6.314 31.938 24.947 1.00 0.00 H new ATOM 0 HG2 PRO A 123 3.446 31.698 24.045 1.00 0.00 H new ATOM 0 HG3 PRO A 123 4.784 30.604 23.756 1.00 0.00 H new ATOM 0 HD2 PRO A 123 2.924 30.112 25.718 1.00 0.00 H new ATOM 0 HD3 PRO A 123 4.588 29.585 25.882 1.00 0.00 H new ATOM 845 N SER A 124 4.483 35.068 26.524 1.00 0.00 N ATOM 846 CA SER A 124 3.696 36.295 26.534 1.00 0.00 C ATOM 847 C SER A 124 3.039 36.516 25.175 1.00 0.00 C ATOM 848 O SER A 124 3.645 36.269 24.133 1.00 0.00 O ATOM 849 CB SER A 124 4.593 37.486 26.868 1.00 0.00 C ATOM 850 OG SER A 124 5.121 37.325 28.177 1.00 0.00 O ATOM 0 H SER A 124 5.487 35.205 26.638 1.00 0.00 H new ATOM 0 HA SER A 124 2.918 36.203 27.292 1.00 0.00 H new ATOM 0 HB2 SER A 124 5.404 37.560 26.143 1.00 0.00 H new ATOM 0 HB3 SER A 124 4.024 38.413 26.805 1.00 0.00 H new ATOM 0 HG SER A 124 5.698 38.087 28.393 1.00 0.00 H new ATOM 856 N ASP A 125 1.796 36.984 25.198 1.00 0.00 N ATOM 857 CA ASP A 125 1.060 37.239 23.965 1.00 0.00 C ATOM 858 C ASP A 125 1.573 38.505 23.283 1.00 0.00 C ATOM 859 O ASP A 125 1.782 39.528 23.934 1.00 0.00 O ATOM 860 CB ASP A 125 -0.433 37.386 24.264 1.00 0.00 C ATOM 861 CG ASP A 125 -1.217 37.490 22.959 1.00 0.00 C ATOM 862 OD1 ASP A 125 -0.587 37.649 21.925 1.00 0.00 O ATOM 863 OD2 ASP A 125 -2.431 37.408 23.014 1.00 0.00 O ATOM 0 H ASP A 125 1.279 37.194 26.052 1.00 0.00 H new ATOM 0 HA ASP A 125 1.213 36.393 23.295 1.00 0.00 H new ATOM 0 HB2 ASP A 125 -0.783 36.530 24.841 1.00 0.00 H new ATOM 0 HB3 ASP A 125 -0.605 38.273 24.873 1.00 0.00 H new ATOM 868 N ALA A 126 1.775 38.426 21.973 1.00 0.00 N ATOM 869 CA ALA A 126 2.265 39.573 21.218 1.00 0.00 C ATOM 870 C ALA A 126 1.285 40.738 21.322 1.00 0.00 C ATOM 871 O ALA A 126 1.691 41.901 21.379 1.00 0.00 O ATOM 872 CB ALA A 126 2.449 39.192 19.747 1.00 0.00 C ATOM 0 H ALA A 126 1.609 37.588 21.416 1.00 0.00 H new ATOM 0 HA ALA A 126 3.224 39.877 21.637 1.00 0.00 H new ATOM 0 HB1 ALA A 126 2.815 40.055 19.191 1.00 0.00 H new ATOM 0 HB2 ALA A 126 3.169 38.378 19.669 1.00 0.00 H new ATOM 0 HB3 ALA A 126 1.493 38.872 19.332 1.00 0.00 H new ATOM 878 N SER A 127 -0.007 40.421 21.347 1.00 0.00 N ATOM 879 CA SER A 127 -1.038 41.450 21.445 1.00 0.00 C ATOM 880 C SER A 127 -1.296 41.817 22.904 1.00 0.00 C ATOM 881 O SER A 127 -2.003 42.779 23.194 1.00 0.00 O ATOM 882 CB SER A 127 -2.336 40.953 20.811 1.00 0.00 C ATOM 883 OG SER A 127 -2.125 40.729 19.424 1.00 0.00 O ATOM 0 H SER A 127 -0.363 39.466 21.301 1.00 0.00 H new ATOM 0 HA SER A 127 -0.688 42.335 20.914 1.00 0.00 H new ATOM 0 HB2 SER A 127 -2.661 40.032 21.295 1.00 0.00 H new ATOM 0 HB3 SER A 127 -3.129 41.686 20.956 1.00 0.00 H new ATOM 0 HG SER A 127 -2.956 40.408 19.014 1.00 0.00 H new ATOM 889 N ALA A 128 -0.716 41.039 23.815 1.00 0.00 N ATOM 890 CA ALA A 128 -0.884 41.285 25.246 1.00 0.00 C ATOM 891 C ALA A 128 -2.244 40.779 25.721 1.00 0.00 C ATOM 892 O ALA A 128 -2.546 40.810 26.915 1.00 0.00 O ATOM 893 CB ALA A 128 -0.749 42.789 25.544 1.00 0.00 C ATOM 0 H ALA A 128 -0.128 40.236 23.590 1.00 0.00 H new ATOM 0 HA ALA A 128 -0.105 40.744 25.783 1.00 0.00 H new ATOM 0 HB1 ALA A 128 -0.876 42.961 26.613 1.00 0.00 H new ATOM 0 HB2 ALA A 128 0.238 43.134 25.236 1.00 0.00 H new ATOM 0 HB3 ALA A 128 -1.513 43.339 24.995 1.00 0.00 H new ATOM 899 N THR A 129 -3.060 40.317 24.779 1.00 0.00 N ATOM 900 CA THR A 129 -4.389 39.810 25.112 1.00 0.00 C ATOM 901 C THR A 129 -4.311 38.351 25.548 1.00 0.00 C ATOM 902 O THR A 129 -3.387 37.628 25.173 1.00 0.00 O ATOM 903 CB THR A 129 -5.312 39.939 23.899 1.00 0.00 C ATOM 904 OG1 THR A 129 -4.806 39.146 22.834 1.00 0.00 O ATOM 905 CG2 THR A 129 -5.379 41.404 23.463 1.00 0.00 C ATOM 0 H THR A 129 -2.828 40.283 23.786 1.00 0.00 H new ATOM 0 HA THR A 129 -4.790 40.399 25.936 1.00 0.00 H new ATOM 0 HB THR A 129 -6.312 39.595 24.163 1.00 0.00 H new ATOM 0 HG1 THR A 129 -3.959 38.735 23.106 1.00 0.00 H new ATOM 0 HG21 THR A 129 -6.037 41.497 22.599 1.00 0.00 H new ATOM 0 HG22 THR A 129 -5.768 42.010 24.281 1.00 0.00 H new ATOM 0 HG23 THR A 129 -4.380 41.751 23.198 1.00 0.00 H new