USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 210 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 12 TYR OH : rot 180:sc= -0.0239 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 THR OG1 : rot -46:sc= 0.758 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= -4.14! K(o=-4.1!,f=-1.2) USER MOD Single : A 42 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 143 N GLY A 11 -5.932 20.770 -12.033 1.00 0.00 N ATOM 144 CA GLY A 11 -5.472 20.281 -13.320 1.00 0.00 C ATOM 145 C GLY A 11 -3.961 20.170 -13.391 1.00 0.00 C ATOM 146 O GLY A 11 -3.426 19.384 -14.173 1.00 0.00 O ATOM 0 HA2 GLY A 11 -5.915 19.304 -13.513 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.822 20.951 -14.106 1.00 0.00 H new ATOM 150 N TYR A 12 -3.273 20.961 -12.576 1.00 0.00 N ATOM 151 CA TYR A 12 -1.815 20.952 -12.553 1.00 0.00 C ATOM 152 C TYR A 12 -1.286 19.612 -12.050 1.00 0.00 C ATOM 153 O TYR A 12 -2.001 18.858 -11.390 1.00 0.00 O ATOM 154 CB TYR A 12 -1.291 22.084 -11.669 1.00 0.00 C ATOM 155 CG TYR A 12 -1.369 23.447 -12.319 1.00 0.00 C ATOM 156 CD1 TYR A 12 -2.586 23.970 -12.737 1.00 0.00 C ATOM 157 CD2 TYR A 12 -0.225 24.211 -12.515 1.00 0.00 C ATOM 158 CE1 TYR A 12 -2.662 25.214 -13.332 1.00 0.00 C ATOM 159 CE2 TYR A 12 -0.292 25.457 -13.108 1.00 0.00 C ATOM 160 CZ TYR A 12 -1.512 25.954 -13.516 1.00 0.00 C ATOM 161 OH TYR A 12 -1.584 27.194 -14.107 1.00 0.00 O ATOM 0 H TYR A 12 -3.701 21.617 -11.922 1.00 0.00 H new ATOM 0 HA TYR A 12 -1.460 21.102 -13.573 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -1.860 22.101 -10.740 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.254 21.876 -11.404 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.488 23.394 -12.594 1.00 0.00 H new ATOM 0 HD2 TYR A 12 0.732 23.824 -12.199 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -3.616 25.606 -13.652 1.00 0.00 H new ATOM 0 HE2 TYR A 12 0.606 26.039 -13.251 1.00 0.00 H new ATOM 0 HH TYR A 12 -0.686 27.583 -14.161 1.00 0.00 H new ATOM 171 N PHE A 13 -0.029 19.323 -12.368 1.00 0.00 N ATOM 172 CA PHE A 13 0.597 18.074 -11.949 1.00 0.00 C ATOM 173 C PHE A 13 2.083 18.278 -11.669 1.00 0.00 C ATOM 174 O PHE A 13 2.713 19.210 -12.169 1.00 0.00 O ATOM 175 CB PHE A 13 0.413 17.001 -13.024 1.00 0.00 C ATOM 176 CG PHE A 13 1.548 16.933 -14.005 1.00 0.00 C ATOM 177 CD1 PHE A 13 1.842 18.014 -14.821 1.00 0.00 C ATOM 178 CD2 PHE A 13 2.322 15.789 -14.112 1.00 0.00 C ATOM 179 CE1 PHE A 13 2.885 17.954 -15.725 1.00 0.00 C ATOM 180 CE2 PHE A 13 3.367 15.723 -15.014 1.00 0.00 C ATOM 181 CZ PHE A 13 3.650 16.808 -15.820 1.00 0.00 C ATOM 0 H PHE A 13 0.576 19.936 -12.914 1.00 0.00 H new ATOM 0 HA PHE A 13 0.113 17.745 -11.029 1.00 0.00 H new ATOM 0 HB2 PHE A 13 0.302 16.030 -12.541 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.513 17.196 -13.565 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.249 18.914 -14.749 1.00 0.00 H new ATOM 0 HD2 PHE A 13 2.106 14.938 -13.483 1.00 0.00 H new ATOM 0 HE1 PHE A 13 3.102 18.803 -16.357 1.00 0.00 H new ATOM 0 HE2 PHE A 13 3.961 14.824 -15.088 1.00 0.00 H new ATOM 0 HZ PHE A 13 4.468 16.761 -16.523 1.00 0.00 H new ATOM 191 N PRO A 14 2.658 17.386 -10.848 1.00 0.00 N ATOM 192 CA PRO A 14 4.076 17.446 -10.481 1.00 0.00 C ATOM 193 C PRO A 14 4.992 17.106 -11.651 1.00 0.00 C ATOM 194 O PRO A 14 4.661 16.267 -12.489 1.00 0.00 O ATOM 195 CB PRO A 14 4.202 16.392 -9.379 1.00 0.00 C ATOM 196 CG PRO A 14 3.093 15.433 -9.643 1.00 0.00 C ATOM 197 CD PRO A 14 1.967 16.250 -10.215 1.00 0.00 C ATOM 0 HA PRO A 14 4.374 18.447 -10.168 1.00 0.00 H new ATOM 0 HB2 PRO A 14 5.172 15.895 -9.415 1.00 0.00 H new ATOM 0 HB3 PRO A 14 4.110 16.841 -8.390 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.406 14.657 -10.341 1.00 0.00 H new ATOM 0 HG3 PRO A 14 2.784 14.931 -8.726 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.384 15.680 -10.939 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.276 16.581 -9.439 1.00 0.00 H new ATOM 205 N CYS A 15 6.146 17.763 -11.704 1.00 0.00 N ATOM 206 CA CYS A 15 7.111 17.531 -12.771 1.00 0.00 C ATOM 207 C CYS A 15 7.886 16.238 -12.533 1.00 0.00 C ATOM 208 O CYS A 15 9.113 16.243 -12.451 1.00 0.00 O ATOM 209 CB CYS A 15 8.082 18.709 -12.874 1.00 0.00 C ATOM 210 SG CYS A 15 8.504 19.177 -14.583 1.00 0.00 S ATOM 0 H CYS A 15 6.435 18.461 -11.019 1.00 0.00 H new ATOM 0 HA CYS A 15 6.563 17.438 -13.708 1.00 0.00 H new ATOM 0 HB2 CYS A 15 7.645 19.571 -12.370 1.00 0.00 H new ATOM 0 HB3 CYS A 15 8.999 18.458 -12.340 1.00 0.00 H new ATOM 215 N GLY A 16 7.158 15.131 -12.422 1.00 0.00 N ATOM 216 CA GLY A 16 7.793 13.846 -12.194 1.00 0.00 C ATOM 217 C GLY A 16 8.238 13.666 -10.756 1.00 0.00 C ATOM 218 O GLY A 16 7.548 13.030 -9.961 1.00 0.00 O ATOM 0 H GLY A 16 6.140 15.101 -12.486 1.00 0.00 H new ATOM 0 HA2 GLY A 16 7.098 13.049 -12.459 1.00 0.00 H new ATOM 0 HA3 GLY A 16 8.656 13.749 -12.853 1.00 0.00 H new ATOM 222 N ASN A 17 9.396 14.227 -10.422 1.00 0.00 N ATOM 223 CA ASN A 17 9.934 14.123 -9.070 1.00 0.00 C ATOM 224 C ASN A 17 10.215 15.506 -8.489 1.00 0.00 C ATOM 225 O ASN A 17 10.026 15.739 -7.294 1.00 0.00 O ATOM 226 CB ASN A 17 11.216 13.288 -9.072 1.00 0.00 C ATOM 227 CG ASN A 17 10.940 11.805 -9.230 1.00 0.00 C ATOM 228 OD1 ASN A 17 10.690 11.323 -10.335 1.00 0.00 O ATOM 229 ND2 ASN A 17 10.984 11.074 -8.122 1.00 0.00 N ATOM 0 H ASN A 17 9.980 14.758 -11.069 1.00 0.00 H new ATOM 0 HA ASN A 17 9.189 13.630 -8.445 1.00 0.00 H new ATOM 0 HB2 ASN A 17 11.863 13.623 -9.883 1.00 0.00 H new ATOM 0 HB3 ASN A 17 11.758 13.457 -8.141 1.00 0.00 H new ATOM 0 HD21 ASN A 17 10.807 10.070 -8.166 1.00 0.00 H new ATOM 0 HD22 ASN A 17 11.195 11.516 -7.227 1.00 0.00 H new ATOM 236 N LEU A 18 10.665 16.419 -9.342 1.00 0.00 N ATOM 237 CA LEU A 18 10.972 17.780 -8.914 1.00 0.00 C ATOM 238 C LEU A 18 9.790 18.396 -8.172 1.00 0.00 C ATOM 239 O LEU A 18 8.701 17.823 -8.131 1.00 0.00 O ATOM 240 CB LEU A 18 11.338 18.645 -10.121 1.00 0.00 C ATOM 241 CG LEU A 18 12.820 18.678 -10.498 1.00 0.00 C ATOM 242 CD1 LEU A 18 12.993 19.121 -11.943 1.00 0.00 C ATOM 243 CD2 LEU A 18 13.589 19.596 -9.560 1.00 0.00 C ATOM 0 H LEU A 18 10.826 16.242 -10.334 1.00 0.00 H new ATOM 0 HA LEU A 18 11.823 17.738 -8.234 1.00 0.00 H new ATOM 0 HB2 LEU A 18 10.772 18.290 -10.982 1.00 0.00 H new ATOM 0 HB3 LEU A 18 11.011 19.666 -9.924 1.00 0.00 H new ATOM 0 HG LEU A 18 13.224 17.670 -10.398 1.00 0.00 H new ATOM 0 HD11 LEU A 18 14.054 19.139 -12.194 1.00 0.00 H new ATOM 0 HD12 LEU A 18 12.476 18.423 -12.602 1.00 0.00 H new ATOM 0 HD13 LEU A 18 12.573 20.119 -12.070 1.00 0.00 H new ATOM 0 HD21 LEU A 18 14.641 19.607 -9.843 1.00 0.00 H new ATOM 0 HD22 LEU A 18 13.185 20.606 -9.627 1.00 0.00 H new ATOM 0 HD23 LEU A 18 13.493 19.234 -8.536 1.00 0.00 H new ATOM 255 N THR A 19 10.012 19.570 -7.588 1.00 0.00 N ATOM 256 CA THR A 19 8.966 20.266 -6.849 1.00 0.00 C ATOM 257 C THR A 19 8.246 21.276 -7.734 1.00 0.00 C ATOM 258 O THR A 19 7.632 22.223 -7.242 1.00 0.00 O ATOM 259 CB THR A 19 9.538 20.994 -5.618 1.00 0.00 C ATOM 260 OG1 THR A 19 8.471 21.487 -4.801 1.00 0.00 O ATOM 261 CG2 THR A 19 10.434 22.149 -6.041 1.00 0.00 C ATOM 0 H THR A 19 10.907 20.058 -7.613 1.00 0.00 H new ATOM 0 HA THR A 19 8.256 19.508 -6.517 1.00 0.00 H new ATOM 0 HB THR A 19 10.134 20.282 -5.047 1.00 0.00 H new ATOM 0 HG1 THR A 19 7.807 21.935 -5.366 1.00 0.00 H new ATOM 0 HG21 THR A 19 10.826 22.648 -5.155 1.00 0.00 H new ATOM 0 HG22 THR A 19 11.262 21.767 -6.639 1.00 0.00 H new ATOM 0 HG23 THR A 19 9.857 22.860 -6.632 1.00 0.00 H new ATOM 269 N LYS A 20 8.325 21.069 -9.045 1.00 0.00 N ATOM 270 CA LYS A 20 7.679 21.961 -10.000 1.00 0.00 C ATOM 271 C LYS A 20 6.315 21.418 -10.415 1.00 0.00 C ATOM 272 O LYS A 20 6.104 20.206 -10.456 1.00 0.00 O ATOM 273 CB LYS A 20 8.563 22.145 -11.236 1.00 0.00 C ATOM 274 CG LYS A 20 7.891 22.922 -12.354 1.00 0.00 C ATOM 275 CD LYS A 20 8.911 23.590 -13.260 1.00 0.00 C ATOM 276 CE LYS A 20 8.238 24.438 -14.328 1.00 0.00 C ATOM 277 NZ LYS A 20 8.043 25.845 -13.879 1.00 0.00 N ATOM 0 H LYS A 20 8.830 20.291 -9.470 1.00 0.00 H new ATOM 0 HA LYS A 20 7.535 22.927 -9.516 1.00 0.00 H new ATOM 0 HB2 LYS A 20 9.477 22.662 -10.945 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.857 21.165 -11.612 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.267 22.249 -12.942 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.232 23.678 -11.928 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.575 24.215 -12.663 1.00 0.00 H new ATOM 0 HD3 LYS A 20 9.531 22.829 -13.735 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.843 24.427 -15.235 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.272 24.001 -14.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.582 26.390 -14.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.445 25.858 -13.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.966 26.271 -13.660 1.00 0.00 H new ATOM 291 N CYS A 21 5.391 22.323 -10.722 1.00 0.00 N ATOM 292 CA CYS A 21 4.048 21.936 -11.134 1.00 0.00 C ATOM 293 C CYS A 21 3.636 22.672 -12.406 1.00 0.00 C ATOM 294 O CYS A 21 3.668 23.902 -12.463 1.00 0.00 O ATOM 295 CB CYS A 21 3.045 22.226 -10.016 1.00 0.00 C ATOM 296 SG CYS A 21 2.809 20.846 -8.851 1.00 0.00 S ATOM 0 H CYS A 21 5.549 23.330 -10.693 1.00 0.00 H new ATOM 0 HA CYS A 21 4.052 20.866 -11.340 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.379 23.103 -9.461 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.083 22.479 -10.462 1.00 0.00 H new ATOM 0 HG CYS A 21 1.945 21.188 -7.942 1.00 0.00 H new ATOM 301 N LEU A 22 3.249 21.911 -13.424 1.00 0.00 N ATOM 302 CA LEU A 22 2.830 22.489 -14.696 1.00 0.00 C ATOM 303 C LEU A 22 1.309 22.552 -14.791 1.00 0.00 C ATOM 304 O LEU A 22 0.589 21.803 -14.129 1.00 0.00 O ATOM 305 CB LEU A 22 3.392 21.672 -15.860 1.00 0.00 C ATOM 306 CG LEU A 22 4.885 21.844 -16.142 1.00 0.00 C ATOM 307 CD1 LEU A 22 5.599 20.503 -16.071 1.00 0.00 C ATOM 308 CD2 LEU A 22 5.100 22.494 -17.501 1.00 0.00 C ATOM 0 H LEU A 22 3.217 20.892 -13.393 1.00 0.00 H new ATOM 0 HA LEU A 22 3.221 23.505 -14.751 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.199 20.617 -15.664 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.840 21.935 -16.762 1.00 0.00 H new ATOM 0 HG LEU A 22 5.307 22.498 -15.379 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.660 20.645 -16.274 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.474 20.076 -15.076 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.175 19.825 -16.812 1.00 0.00 H new ATOM 0 HD21 LEU A 22 6.168 22.608 -17.685 1.00 0.00 H new ATOM 0 HD22 LEU A 22 4.664 21.866 -18.278 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.622 23.474 -17.515 1.00 0.00 H new ATOM 320 N PRO A 23 0.805 23.464 -15.635 1.00 0.00 N ATOM 321 CA PRO A 23 -0.635 23.644 -15.839 1.00 0.00 C ATOM 322 C PRO A 23 -1.268 22.469 -16.577 1.00 0.00 C ATOM 323 O PRO A 23 -0.572 21.554 -17.017 1.00 0.00 O ATOM 324 CB PRO A 23 -0.717 24.915 -16.688 1.00 0.00 C ATOM 325 CG PRO A 23 0.591 24.982 -17.398 1.00 0.00 C ATOM 326 CD PRO A 23 1.603 24.390 -16.456 1.00 0.00 C ATOM 0 HA PRO A 23 -1.175 23.710 -14.894 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -1.548 24.868 -17.392 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -0.876 25.796 -16.067 1.00 0.00 H new ATOM 0 HG2 PRO A 23 0.556 24.425 -18.334 1.00 0.00 H new ATOM 0 HG3 PRO A 23 0.847 26.011 -17.649 1.00 0.00 H new ATOM 0 HD2 PRO A 23 2.396 23.869 -16.993 1.00 0.00 H new ATOM 0 HD3 PRO A 23 2.081 25.157 -15.847 1.00 0.00 H new ATOM 334 N ARG A 24 -2.590 22.502 -16.709 1.00 0.00 N ATOM 335 CA ARG A 24 -3.316 21.438 -17.394 1.00 0.00 C ATOM 336 C ARG A 24 -3.121 21.532 -18.904 1.00 0.00 C ATOM 337 O ARG A 24 -3.282 20.546 -19.623 1.00 0.00 O ATOM 338 CB ARG A 24 -4.806 21.509 -17.055 1.00 0.00 C ATOM 339 CG ARG A 24 -5.490 22.761 -17.580 1.00 0.00 C ATOM 340 CD ARG A 24 -6.172 22.505 -18.915 1.00 0.00 C ATOM 341 NE ARG A 24 -7.549 22.048 -18.747 1.00 0.00 N ATOM 342 CZ ARG A 24 -8.251 21.462 -19.711 1.00 0.00 C ATOM 343 NH1 ARG A 24 -7.708 21.263 -20.904 1.00 0.00 N ATOM 344 NH2 ARG A 24 -9.499 21.074 -19.482 1.00 0.00 N ATOM 0 H ARG A 24 -3.180 23.253 -16.351 1.00 0.00 H new ATOM 0 HA ARG A 24 -2.918 20.482 -17.053 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -5.306 20.632 -17.466 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.926 21.466 -15.973 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -6.226 23.106 -16.854 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -4.755 23.558 -17.692 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -6.163 23.420 -19.508 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -5.608 21.758 -19.473 1.00 0.00 H new ATOM 0 HE ARG A 24 -7.996 22.186 -17.841 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -6.749 21.560 -21.084 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -8.249 20.813 -21.642 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -9.920 21.226 -18.565 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -10.037 20.624 -20.223 1.00 0.00 H new ATOM 358 N ALA A 25 -2.774 22.724 -19.378 1.00 0.00 N ATOM 359 CA ALA A 25 -2.556 22.947 -20.802 1.00 0.00 C ATOM 360 C ALA A 25 -1.321 22.198 -21.291 1.00 0.00 C ATOM 361 O ALA A 25 -1.112 22.045 -22.495 1.00 0.00 O ATOM 362 CB ALA A 25 -2.423 24.435 -21.089 1.00 0.00 C ATOM 0 H ALA A 25 -2.638 23.551 -18.796 1.00 0.00 H new ATOM 0 HA ALA A 25 -3.420 22.561 -21.342 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -2.261 24.587 -22.156 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -3.336 24.947 -20.784 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.577 24.839 -20.532 1.00 0.00 H new ATOM 368 N PHE A 26 -0.504 21.735 -20.351 1.00 0.00 N ATOM 369 CA PHE A 26 0.712 21.004 -20.687 1.00 0.00 C ATOM 370 C PHE A 26 0.399 19.811 -21.586 1.00 0.00 C ATOM 371 O PHE A 26 1.256 19.341 -22.335 1.00 0.00 O ATOM 372 CB PHE A 26 1.414 20.527 -19.414 1.00 0.00 C ATOM 373 CG PHE A 26 0.884 19.223 -18.889 1.00 0.00 C ATOM 374 CD1 PHE A 26 -0.443 19.103 -18.510 1.00 0.00 C ATOM 375 CD2 PHE A 26 1.713 18.119 -18.775 1.00 0.00 C ATOM 376 CE1 PHE A 26 -0.935 17.905 -18.026 1.00 0.00 C ATOM 377 CE2 PHE A 26 1.227 16.918 -18.293 1.00 0.00 C ATOM 378 CZ PHE A 26 -0.098 16.811 -17.917 1.00 0.00 C ATOM 0 H PHE A 26 -0.662 21.853 -19.350 1.00 0.00 H new ATOM 0 HA PHE A 26 1.374 21.680 -21.228 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.480 20.422 -19.614 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.308 21.290 -18.643 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -1.101 19.955 -18.594 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.750 18.197 -19.066 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -1.972 17.824 -17.734 1.00 0.00 H new ATOM 0 HE2 PHE A 26 1.883 16.064 -18.210 1.00 0.00 H new ATOM 0 HZ PHE A 26 -0.479 15.874 -17.539 1.00 0.00 H new ATOM 388 N HIS A 27 -0.836 19.325 -21.505 1.00 0.00 N ATOM 389 CA HIS A 27 -1.264 18.186 -22.310 1.00 0.00 C ATOM 390 C HIS A 27 -1.061 18.466 -23.797 1.00 0.00 C ATOM 391 O HIS A 27 -1.861 19.161 -24.423 1.00 0.00 O ATOM 392 CB HIS A 27 -2.733 17.864 -22.036 1.00 0.00 C ATOM 393 CG HIS A 27 -3.320 16.879 -23.000 1.00 0.00 C ATOM 394 ND1 HIS A 27 -4.523 17.080 -23.643 1.00 0.00 N ATOM 395 CD2 HIS A 27 -2.861 15.680 -23.429 1.00 0.00 C ATOM 396 CE1 HIS A 27 -4.779 16.047 -24.425 1.00 0.00 C ATOM 397 NE2 HIS A 27 -3.786 15.183 -24.314 1.00 0.00 N ATOM 0 H HIS A 27 -1.558 19.702 -20.890 1.00 0.00 H new ATOM 0 HA HIS A 27 -0.654 17.326 -22.033 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.828 17.470 -21.024 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -3.312 18.787 -22.074 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -1.939 15.203 -23.131 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -5.652 15.929 -25.049 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -3.717 14.292 -24.806 1.00 0.00 H new ATOM 405 N CYS A 28 0.015 17.920 -24.355 1.00 0.00 N ATOM 406 CA CYS A 28 0.324 18.111 -25.767 1.00 0.00 C ATOM 407 C CYS A 28 0.306 19.592 -26.132 1.00 0.00 C ATOM 408 O CYS A 28 -0.709 20.117 -26.590 1.00 0.00 O ATOM 409 CB CYS A 28 -0.675 17.347 -26.637 1.00 0.00 C ATOM 410 SG CYS A 28 -0.246 15.596 -26.901 1.00 0.00 S ATOM 0 H CYS A 28 0.687 17.342 -23.851 1.00 0.00 H new ATOM 0 HA CYS A 28 1.326 17.722 -25.950 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.660 17.403 -26.174 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.749 17.842 -27.605 1.00 0.00 H new ATOM 415 N ASP A 29 1.436 20.260 -25.927 1.00 0.00 N ATOM 416 CA ASP A 29 1.551 21.681 -26.236 1.00 0.00 C ATOM 417 C ASP A 29 2.419 21.900 -27.471 1.00 0.00 C ATOM 418 O ASP A 29 2.141 22.773 -28.291 1.00 0.00 O ATOM 419 CB ASP A 29 2.137 22.438 -25.043 1.00 0.00 C ATOM 420 CG ASP A 29 3.599 22.109 -24.811 1.00 0.00 C ATOM 421 OD1 ASP A 29 3.938 20.908 -24.775 1.00 0.00 O ATOM 422 OD2 ASP A 29 4.403 23.053 -24.665 1.00 0.00 O ATOM 0 H ASP A 29 2.285 19.841 -25.548 1.00 0.00 H new ATOM 0 HA ASP A 29 0.552 22.065 -26.444 1.00 0.00 H new ATOM 0 HB2 ASP A 29 2.031 23.510 -25.209 1.00 0.00 H new ATOM 0 HB3 ASP A 29 1.566 22.196 -24.147 1.00 0.00 H new ATOM 427 N GLY A 30 3.475 21.101 -27.595 1.00 0.00 N ATOM 428 CA GLY A 30 4.369 21.224 -28.731 1.00 0.00 C ATOM 429 C GLY A 30 5.781 20.774 -28.410 1.00 0.00 C ATOM 430 O GLY A 30 6.435 20.126 -29.227 1.00 0.00 O ATOM 0 H GLY A 30 3.727 20.371 -26.929 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.982 20.631 -29.560 1.00 0.00 H new ATOM 0 HA3 GLY A 30 4.389 22.262 -29.063 1.00 0.00 H new ATOM 434 N LYS A 31 6.253 21.119 -27.217 1.00 0.00 N ATOM 435 CA LYS A 31 7.596 20.747 -26.788 1.00 0.00 C ATOM 436 C LYS A 31 7.633 20.475 -25.288 1.00 0.00 C ATOM 437 O LYS A 31 6.716 20.849 -24.557 1.00 0.00 O ATOM 438 CB LYS A 31 8.591 21.855 -27.141 1.00 0.00 C ATOM 439 CG LYS A 31 8.350 23.151 -26.388 1.00 0.00 C ATOM 440 CD LYS A 31 9.488 24.137 -26.595 1.00 0.00 C ATOM 441 CE LYS A 31 10.166 24.490 -25.280 1.00 0.00 C ATOM 442 NZ LYS A 31 10.543 25.929 -25.219 1.00 0.00 N ATOM 0 H LYS A 31 5.725 21.656 -26.529 1.00 0.00 H new ATOM 0 HA LYS A 31 7.877 19.833 -27.312 1.00 0.00 H new ATOM 0 HB2 LYS A 31 9.602 21.505 -26.931 1.00 0.00 H new ATOM 0 HB3 LYS A 31 8.538 22.052 -28.212 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.414 23.599 -26.723 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.240 22.940 -25.324 1.00 0.00 H new ATOM 0 HD2 LYS A 31 10.220 23.710 -27.280 1.00 0.00 H new ATOM 0 HD3 LYS A 31 9.105 25.044 -27.063 1.00 0.00 H new ATOM 0 HE2 LYS A 31 9.497 24.254 -24.452 1.00 0.00 H new ATOM 0 HE3 LYS A 31 11.057 23.875 -25.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 11.002 26.129 -24.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 11.201 26.149 -25.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 9.689 26.516 -25.313 1.00 0.00 H new ATOM 456 N ASP A 32 8.698 19.822 -24.835 1.00 0.00 N ATOM 457 CA ASP A 32 8.855 19.502 -23.421 1.00 0.00 C ATOM 458 C ASP A 32 8.746 20.760 -22.565 1.00 0.00 C ATOM 459 O ASP A 32 9.252 21.820 -22.933 1.00 0.00 O ATOM 460 CB ASP A 32 10.201 18.819 -23.178 1.00 0.00 C ATOM 461 CG ASP A 32 11.364 19.790 -23.242 1.00 0.00 C ATOM 462 OD1 ASP A 32 11.887 20.015 -24.354 1.00 0.00 O ATOM 463 OD2 ASP A 32 11.751 20.324 -22.182 1.00 0.00 O ATOM 0 H ASP A 32 9.465 19.504 -25.427 1.00 0.00 H new ATOM 0 HA ASP A 32 8.054 18.820 -23.136 1.00 0.00 H new ATOM 0 HB2 ASP A 32 10.189 18.336 -22.201 1.00 0.00 H new ATOM 0 HB3 ASP A 32 10.346 18.034 -23.920 1.00 0.00 H new ATOM 468 N ASP A 33 8.083 20.634 -21.421 1.00 0.00 N ATOM 469 CA ASP A 33 7.908 21.761 -20.511 1.00 0.00 C ATOM 470 C ASP A 33 8.486 21.444 -19.136 1.00 0.00 C ATOM 471 O ASP A 33 8.459 22.279 -18.231 1.00 0.00 O ATOM 472 CB ASP A 33 6.425 22.116 -20.385 1.00 0.00 C ATOM 473 CG ASP A 33 5.776 22.376 -21.729 1.00 0.00 C ATOM 474 OD1 ASP A 33 5.378 21.398 -22.395 1.00 0.00 O ATOM 475 OD2 ASP A 33 5.665 23.559 -22.116 1.00 0.00 O ATOM 0 H ASP A 33 7.658 19.764 -21.101 1.00 0.00 H new ATOM 0 HA ASP A 33 8.445 22.616 -20.923 1.00 0.00 H new ATOM 0 HB2 ASP A 33 5.901 21.303 -19.883 1.00 0.00 H new ATOM 0 HB3 ASP A 33 6.318 23.000 -19.756 1.00 0.00 H new ATOM 480 N CYS A 34 9.009 20.231 -18.985 1.00 0.00 N ATOM 481 CA CYS A 34 9.593 19.802 -17.720 1.00 0.00 C ATOM 482 C CYS A 34 11.116 19.876 -17.771 1.00 0.00 C ATOM 483 O CYS A 34 11.741 20.582 -16.981 1.00 0.00 O ATOM 484 CB CYS A 34 9.152 18.375 -17.388 1.00 0.00 C ATOM 485 SG CYS A 34 9.431 17.894 -15.654 1.00 0.00 S ATOM 0 H CYS A 34 9.040 19.528 -19.723 1.00 0.00 H new ATOM 0 HA CYS A 34 9.240 20.475 -16.939 1.00 0.00 H new ATOM 0 HB2 CYS A 34 8.091 18.272 -17.616 1.00 0.00 H new ATOM 0 HB3 CYS A 34 9.686 17.681 -18.037 1.00 0.00 H new ATOM 490 N GLY A 35 11.708 19.142 -18.709 1.00 0.00 N ATOM 491 CA GLY A 35 13.153 19.139 -18.846 1.00 0.00 C ATOM 492 C GLY A 35 13.760 17.782 -18.551 1.00 0.00 C ATOM 493 O GLY A 35 14.761 17.398 -19.155 1.00 0.00 O ATOM 0 H GLY A 35 11.213 18.550 -19.376 1.00 0.00 H new ATOM 0 HA2 GLY A 35 13.420 19.440 -19.859 1.00 0.00 H new ATOM 0 HA3 GLY A 35 13.581 19.880 -18.170 1.00 0.00 H new ATOM 497 N ASN A 36 13.155 17.054 -17.618 1.00 0.00 N ATOM 498 CA ASN A 36 13.644 15.733 -17.242 1.00 0.00 C ATOM 499 C ASN A 36 13.059 14.657 -18.152 1.00 0.00 C ATOM 500 O ASN A 36 13.699 13.642 -18.422 1.00 0.00 O ATOM 501 CB ASN A 36 13.291 15.431 -15.784 1.00 0.00 C ATOM 502 CG ASN A 36 13.118 16.691 -14.958 1.00 0.00 C ATOM 503 OD1 ASN A 36 13.926 17.616 -15.041 1.00 0.00 O ATOM 504 ND2 ASN A 36 12.061 16.732 -14.156 1.00 0.00 N ATOM 0 H ASN A 36 12.325 17.357 -17.108 1.00 0.00 H new ATOM 0 HA ASN A 36 14.728 15.729 -17.354 1.00 0.00 H new ATOM 0 HB2 ASN A 36 12.371 14.848 -15.749 1.00 0.00 H new ATOM 0 HB3 ASN A 36 14.075 14.816 -15.343 1.00 0.00 H new ATOM 0 HD21 ASN A 36 11.892 17.554 -13.576 1.00 0.00 H new ATOM 0 HD22 ASN A 36 11.417 15.942 -14.120 1.00 0.00 H new ATOM 511 N GLY A 37 11.837 14.888 -18.623 1.00 0.00 N ATOM 512 CA GLY A 37 11.186 13.931 -19.498 1.00 0.00 C ATOM 513 C GLY A 37 9.962 13.303 -18.861 1.00 0.00 C ATOM 514 O GLY A 37 9.626 12.154 -19.147 1.00 0.00 O ATOM 0 H GLY A 37 11.287 15.721 -18.414 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.896 14.428 -20.423 1.00 0.00 H new ATOM 0 HA3 GLY A 37 11.895 13.148 -19.766 1.00 0.00 H new ATOM 518 N ALA A 38 9.295 14.057 -17.995 1.00 0.00 N ATOM 519 CA ALA A 38 8.101 13.568 -17.316 1.00 0.00 C ATOM 520 C ALA A 38 6.835 14.087 -17.990 1.00 0.00 C ATOM 521 O ALA A 38 5.962 13.310 -18.376 1.00 0.00 O ATOM 522 CB ALA A 38 8.124 13.972 -15.850 1.00 0.00 C ATOM 0 H ALA A 38 9.561 15.010 -17.746 1.00 0.00 H new ATOM 0 HA ALA A 38 8.096 12.480 -17.381 1.00 0.00 H new ATOM 0 HB1 ALA A 38 7.226 13.600 -15.356 1.00 0.00 H new ATOM 0 HB2 ALA A 38 9.005 13.547 -15.369 1.00 0.00 H new ATOM 0 HB3 ALA A 38 8.157 15.059 -15.773 1.00 0.00 H new ATOM 528 N ASP A 39 6.742 15.405 -18.127 1.00 0.00 N ATOM 529 CA ASP A 39 5.582 16.029 -18.754 1.00 0.00 C ATOM 530 C ASP A 39 5.457 15.599 -20.212 1.00 0.00 C ATOM 531 O ASP A 39 4.362 15.590 -20.774 1.00 0.00 O ATOM 532 CB ASP A 39 5.685 17.552 -18.665 1.00 0.00 C ATOM 533 CG ASP A 39 6.566 18.137 -19.751 1.00 0.00 C ATOM 534 OD1 ASP A 39 7.746 17.736 -19.839 1.00 0.00 O ATOM 535 OD2 ASP A 39 6.076 18.996 -20.514 1.00 0.00 O ATOM 0 H ASP A 39 7.456 16.062 -17.812 1.00 0.00 H new ATOM 0 HA ASP A 39 4.690 15.702 -18.219 1.00 0.00 H new ATOM 0 HB2 ASP A 39 4.688 17.986 -18.738 1.00 0.00 H new ATOM 0 HB3 ASP A 39 6.083 17.830 -17.689 1.00 0.00 H new ATOM 540 N GLU A 40 6.586 15.246 -20.819 1.00 0.00 N ATOM 541 CA GLU A 40 6.601 14.818 -22.213 1.00 0.00 C ATOM 542 C GLU A 40 5.672 13.626 -22.426 1.00 0.00 C ATOM 543 O GLU A 40 5.102 13.456 -23.503 1.00 0.00 O ATOM 544 CB GLU A 40 8.024 14.453 -22.642 1.00 0.00 C ATOM 545 CG GLU A 40 8.903 15.660 -22.923 1.00 0.00 C ATOM 546 CD GLU A 40 8.544 16.353 -24.223 1.00 0.00 C ATOM 547 OE1 GLU A 40 7.442 16.934 -24.301 1.00 0.00 O ATOM 548 OE2 GLU A 40 9.366 16.314 -25.162 1.00 0.00 O ATOM 0 H GLU A 40 7.501 15.248 -20.368 1.00 0.00 H new ATOM 0 HA GLU A 40 6.246 15.647 -22.825 1.00 0.00 H new ATOM 0 HB2 GLU A 40 8.487 13.851 -21.860 1.00 0.00 H new ATOM 0 HB3 GLU A 40 7.977 13.832 -23.537 1.00 0.00 H new ATOM 0 HG2 GLU A 40 8.813 16.370 -22.100 1.00 0.00 H new ATOM 0 HG3 GLU A 40 9.946 15.345 -22.960 1.00 0.00 H new ATOM 555 N GLU A 41 5.527 12.804 -21.392 1.00 0.00 N ATOM 556 CA GLU A 41 4.669 11.627 -21.466 1.00 0.00 C ATOM 557 C GLU A 41 3.200 12.030 -21.557 1.00 0.00 C ATOM 558 O GLU A 41 2.877 13.206 -21.717 1.00 0.00 O ATOM 559 CB GLU A 41 4.889 10.730 -20.247 1.00 0.00 C ATOM 560 CG GLU A 41 6.352 10.432 -19.966 1.00 0.00 C ATOM 561 CD GLU A 41 7.099 9.964 -21.200 1.00 0.00 C ATOM 562 OE1 GLU A 41 6.571 9.087 -21.915 1.00 0.00 O ATOM 563 OE2 GLU A 41 8.211 10.474 -21.450 1.00 0.00 O ATOM 0 H GLU A 41 5.992 12.931 -20.493 1.00 0.00 H new ATOM 0 HA GLU A 41 4.932 11.073 -22.367 1.00 0.00 H new ATOM 0 HB2 GLU A 41 4.450 11.208 -19.371 1.00 0.00 H new ATOM 0 HB3 GLU A 41 4.358 9.790 -20.398 1.00 0.00 H new ATOM 0 HG2 GLU A 41 6.833 11.328 -19.573 1.00 0.00 H new ATOM 0 HG3 GLU A 41 6.421 9.668 -19.192 1.00 0.00 H new ATOM 570 N ASN A 42 2.315 11.044 -21.454 1.00 0.00 N ATOM 571 CA ASN A 42 0.880 11.295 -21.525 1.00 0.00 C ATOM 572 C ASN A 42 0.492 11.849 -22.893 1.00 0.00 C ATOM 573 O ASN A 42 -0.566 12.460 -23.050 1.00 0.00 O ATOM 574 CB ASN A 42 0.456 12.273 -20.427 1.00 0.00 C ATOM 575 CG ASN A 42 -0.673 11.729 -19.573 1.00 0.00 C ATOM 576 OD1 ASN A 42 -1.784 12.259 -19.583 1.00 0.00 O ATOM 577 ND2 ASN A 42 -0.392 10.667 -18.828 1.00 0.00 N ATOM 0 H ASN A 42 2.566 10.064 -21.321 1.00 0.00 H new ATOM 0 HA ASN A 42 0.363 10.347 -21.376 1.00 0.00 H new ATOM 0 HB2 ASN A 42 1.313 12.496 -19.792 1.00 0.00 H new ATOM 0 HB3 ASN A 42 0.143 13.213 -20.882 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -1.111 10.257 -18.232 1.00 0.00 H new ATOM 0 HD22 ASN A 42 0.543 10.261 -18.851 1.00 0.00 H new ATOM 584 N CYS A 43 1.354 11.631 -23.880 1.00 0.00 N ATOM 585 CA CYS A 43 1.103 12.108 -25.234 1.00 0.00 C ATOM 586 C CYS A 43 1.835 11.246 -26.259 1.00 0.00 C ATOM 587 O CYS A 43 2.085 11.677 -27.383 1.00 0.00 O ATOM 588 CB CYS A 43 1.542 13.567 -25.373 1.00 0.00 C ATOM 589 SG CYS A 43 0.197 14.773 -25.137 1.00 0.00 S ATOM 0 H CYS A 43 2.233 11.127 -23.767 1.00 0.00 H new ATOM 0 HA CYS A 43 0.032 12.038 -25.424 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.329 13.769 -24.646 1.00 0.00 H new ATOM 0 HB3 CYS A 43 1.976 13.712 -26.362 1.00 0.00 H new ATOM 594 N GLY A 44 2.176 10.024 -25.860 1.00 0.00 N ATOM 595 CA GLY A 44 2.875 9.120 -26.755 1.00 0.00 C ATOM 596 C GLY A 44 4.171 9.708 -27.276 1.00 0.00 C ATOM 597 O GLY A 44 5.235 9.156 -26.998 1.00 0.00 O ATOM 0 H GLY A 44 1.981 9.644 -24.934 1.00 0.00 H new ATOM 0 HA2 GLY A 44 3.087 8.187 -26.232 1.00 0.00 H new ATOM 0 HA3 GLY A 44 2.227 8.873 -27.596 1.00 0.00 H new