USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 184 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: A 15 CYS SG : rot -140:sc= 0.798 USER MOD Set 1.2: A 18 CYS SG : rot -62:sc= -2.47 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.798 X(o=-2.6,f=-2.7) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -0.147 X(o=-2.6,f=-2.9) USER MOD Single : A 12 THR OG1 : rot 48:sc= 0.245 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl 138:sc= -0.0844 (180deg=-0.653) USER MOD Single : A 21 CYS SG : rot 180:sc= -1.14 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.052) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -1.51 K(o=-1.5,f=-4.6!) USER MOD Single : A 33 ASN : amide:sc= -3.22! C(o=-3.2!,f=-4.3!) USER MOD ----------------------------------------------------------------- ATOM 127 N THR A 12 -7.274 8.780 -8.401 1.00 0.00 N ATOM 128 CA THR A 12 -8.055 7.578 -8.137 1.00 0.00 C ATOM 129 C THR A 12 -7.358 6.338 -8.684 1.00 0.00 C ATOM 130 O THR A 12 -7.440 6.044 -9.877 1.00 0.00 O ATOM 131 CB THR A 12 -9.463 7.676 -8.755 1.00 0.00 C ATOM 132 OG1 THR A 12 -9.373 8.134 -10.109 1.00 0.00 O ATOM 133 CG2 THR A 12 -10.342 8.623 -7.952 1.00 0.00 C ATOM 0 HA THR A 12 -8.146 7.492 -7.054 1.00 0.00 H new ATOM 0 HB THR A 12 -9.913 6.684 -8.736 1.00 0.00 H new ATOM 0 HG1 THR A 12 -8.686 7.620 -10.583 1.00 0.00 H new ATOM 0 HG21 THR A 12 -11.331 8.676 -8.407 1.00 0.00 H new ATOM 0 HG22 THR A 12 -10.433 8.256 -6.930 1.00 0.00 H new ATOM 0 HG23 THR A 12 -9.893 9.616 -7.943 1.00 0.00 H new ATOM 141 N TRP A 13 -6.672 5.615 -7.806 1.00 0.00 N ATOM 142 CA TRP A 13 -5.960 4.405 -8.202 1.00 0.00 C ATOM 143 C TRP A 13 -6.689 3.159 -7.711 1.00 0.00 C ATOM 144 O TRP A 13 -6.293 2.547 -6.719 1.00 0.00 O ATOM 145 CB TRP A 13 -4.533 4.426 -7.653 1.00 0.00 C ATOM 146 CG TRP A 13 -3.843 5.743 -7.842 1.00 0.00 C ATOM 147 CD1 TRP A 13 -3.394 6.581 -6.861 1.00 0.00 C ATOM 148 CD2 TRP A 13 -3.526 6.374 -9.087 1.00 0.00 C ATOM 149 NE1 TRP A 13 -2.817 7.694 -7.421 1.00 0.00 N ATOM 150 CE2 TRP A 13 -2.884 7.591 -8.786 1.00 0.00 C ATOM 151 CE3 TRP A 13 -3.719 6.028 -10.427 1.00 0.00 C ATOM 152 CZ2 TRP A 13 -2.438 8.462 -9.776 1.00 0.00 C ATOM 153 CZ3 TRP A 13 -3.276 6.894 -11.409 1.00 0.00 C ATOM 154 CH2 TRP A 13 -2.640 8.098 -11.080 1.00 0.00 C ATOM 0 H TRP A 13 -6.594 5.845 -6.815 1.00 0.00 H new ATOM 0 HA TRP A 13 -5.922 4.375 -9.291 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -4.557 4.186 -6.590 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -3.951 3.645 -8.143 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -3.480 6.395 -5.801 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -2.405 8.471 -6.905 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -4.206 5.101 -10.691 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -1.950 9.392 -9.524 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -3.423 6.638 -12.448 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -2.302 8.752 -11.871 1.00 0.00 H new ATOM 165 N LYS A 14 -7.756 2.789 -8.411 1.00 0.00 N ATOM 166 CA LYS A 14 -8.541 1.615 -8.047 1.00 0.00 C ATOM 167 C LYS A 14 -7.889 0.341 -8.574 1.00 0.00 C ATOM 168 O LYS A 14 -7.127 0.375 -9.541 1.00 0.00 O ATOM 169 CB LYS A 14 -9.964 1.737 -8.596 1.00 0.00 C ATOM 170 CG LYS A 14 -10.683 2.996 -8.146 1.00 0.00 C ATOM 171 CD LYS A 14 -12.107 3.044 -8.674 1.00 0.00 C ATOM 172 CE LYS A 14 -12.160 3.606 -10.086 1.00 0.00 C ATOM 173 NZ LYS A 14 -13.536 4.033 -10.463 1.00 0.00 N ATOM 0 H LYS A 14 -8.097 3.285 -9.234 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.582 1.559 -6.959 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.927 1.719 -9.685 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -10.541 0.867 -8.283 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -10.696 3.039 -7.057 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -10.136 3.872 -8.493 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -12.534 2.041 -8.664 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -12.720 3.658 -8.014 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -11.482 4.456 -10.164 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -11.808 2.852 -10.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -13.529 4.410 -11.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -14.179 3.217 -10.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -13.863 4.771 -9.807 1.00 0.00 H new ATOM 187 N CYS A 15 -8.193 -0.783 -7.934 1.00 0.00 N ATOM 188 CA CYS A 15 -7.638 -2.069 -8.339 1.00 0.00 C ATOM 189 C CYS A 15 -8.323 -2.584 -9.602 1.00 0.00 C ATOM 190 O CYS A 15 -9.200 -1.923 -10.158 1.00 0.00 O ATOM 191 CB CYS A 15 -7.790 -3.091 -7.210 1.00 0.00 C ATOM 192 SG CYS A 15 -6.484 -4.362 -7.178 1.00 0.00 S ATOM 0 H CYS A 15 -8.821 -0.829 -7.132 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.579 -1.928 -8.553 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -7.794 -2.565 -6.256 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -8.758 -3.582 -7.307 1.00 0.00 H new ATOM 0 HG CYS A 15 -7.008 -5.516 -6.888 1.00 0.00 H new ATOM 197 N ARG A 16 -7.916 -3.768 -10.048 1.00 0.00 N ATOM 198 CA ARG A 16 -8.489 -4.371 -11.245 1.00 0.00 C ATOM 199 C ARG A 16 -9.625 -5.324 -10.883 1.00 0.00 C ATOM 200 O ARG A 16 -10.773 -5.111 -11.271 1.00 0.00 O ATOM 201 CB ARG A 16 -7.411 -5.121 -12.030 1.00 0.00 C ATOM 202 CG ARG A 16 -7.664 -5.158 -13.528 1.00 0.00 C ATOM 203 CD ARG A 16 -7.455 -3.792 -14.162 1.00 0.00 C ATOM 204 NE ARG A 16 -8.141 -3.674 -15.446 1.00 0.00 N ATOM 205 CZ ARG A 16 -8.238 -2.537 -16.126 1.00 0.00 C ATOM 206 NH1 ARG A 16 -7.695 -1.426 -15.647 1.00 0.00 N ATOM 207 NH2 ARG A 16 -8.878 -2.509 -17.288 1.00 0.00 N ATOM 0 H ARG A 16 -7.192 -4.328 -9.598 1.00 0.00 H new ATOM 0 HA ARG A 16 -8.892 -3.572 -11.867 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -6.445 -4.651 -11.845 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -7.345 -6.143 -11.656 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -6.995 -5.882 -13.993 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -8.683 -5.496 -13.718 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -7.818 -3.019 -13.485 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -6.388 -3.617 -14.303 1.00 0.00 H new ATOM 0 HE ARG A 16 -8.569 -4.511 -15.842 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -7.201 -1.443 -14.755 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -7.771 -0.554 -16.171 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -9.296 -3.361 -17.660 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -8.952 -1.635 -17.809 1.00 0.00 H new ATOM 221 N GLU A 17 -9.295 -6.375 -10.138 1.00 0.00 N ATOM 222 CA GLU A 17 -10.288 -7.360 -9.726 1.00 0.00 C ATOM 223 C GLU A 17 -11.192 -6.797 -8.633 1.00 0.00 C ATOM 224 O GLU A 17 -12.377 -6.551 -8.858 1.00 0.00 O ATOM 225 CB GLU A 17 -9.600 -8.633 -9.229 1.00 0.00 C ATOM 226 CG GLU A 17 -8.681 -9.270 -10.258 1.00 0.00 C ATOM 227 CD GLU A 17 -9.387 -9.563 -11.568 1.00 0.00 C ATOM 228 OE1 GLU A 17 -10.374 -10.329 -11.550 1.00 0.00 O ATOM 229 OE2 GLU A 17 -8.953 -9.028 -12.609 1.00 0.00 O ATOM 0 H GLU A 17 -8.349 -6.566 -9.808 1.00 0.00 H new ATOM 0 HA GLU A 17 -10.903 -7.603 -10.593 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -9.023 -8.398 -8.335 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -10.361 -9.357 -8.937 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -7.836 -8.607 -10.445 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -8.275 -10.197 -9.853 1.00 0.00 H new ATOM 236 N CYS A 18 -10.623 -6.596 -7.449 1.00 0.00 N ATOM 237 CA CYS A 18 -11.376 -6.063 -6.320 1.00 0.00 C ATOM 238 C CYS A 18 -11.765 -4.608 -6.563 1.00 0.00 C ATOM 239 O CYS A 18 -12.680 -4.085 -5.927 1.00 0.00 O ATOM 240 CB CYS A 18 -10.554 -6.174 -5.034 1.00 0.00 C ATOM 241 SG CYS A 18 -9.300 -4.867 -4.838 1.00 0.00 S ATOM 0 H CYS A 18 -9.643 -6.794 -7.247 1.00 0.00 H new ATOM 0 HA CYS A 18 -12.287 -6.651 -6.214 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -11.230 -6.145 -4.180 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -10.058 -7.144 -5.015 1.00 0.00 H new ATOM 0 HG CYS A 18 -8.440 -4.941 -5.810 1.00 0.00 H new ATOM 246 N ASP A 19 -11.065 -3.961 -7.488 1.00 0.00 N ATOM 247 CA ASP A 19 -11.338 -2.567 -7.817 1.00 0.00 C ATOM 248 C ASP A 19 -11.428 -1.718 -6.553 1.00 0.00 C ATOM 249 O ASP A 19 -12.379 -0.958 -6.371 1.00 0.00 O ATOM 250 CB ASP A 19 -12.637 -2.454 -8.616 1.00 0.00 C ATOM 251 CG ASP A 19 -13.858 -2.805 -7.789 1.00 0.00 C ATOM 252 OD1 ASP A 19 -14.230 -3.996 -7.755 1.00 0.00 O ATOM 253 OD2 ASP A 19 -14.441 -1.887 -7.174 1.00 0.00 O ATOM 0 H ASP A 19 -10.304 -4.380 -8.023 1.00 0.00 H new ATOM 0 HA ASP A 19 -10.513 -2.195 -8.425 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -12.739 -1.437 -8.996 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -12.586 -3.114 -9.482 1.00 0.00 H new ATOM 258 N MET A 20 -10.433 -1.853 -5.683 1.00 0.00 N ATOM 259 CA MET A 20 -10.400 -1.098 -4.436 1.00 0.00 C ATOM 260 C MET A 20 -9.675 0.231 -4.624 1.00 0.00 C ATOM 261 O MET A 20 -8.559 0.271 -5.144 1.00 0.00 O ATOM 262 CB MET A 20 -9.717 -1.915 -3.338 1.00 0.00 C ATOM 263 CG MET A 20 -10.658 -2.863 -2.611 1.00 0.00 C ATOM 264 SD MET A 20 -9.795 -3.954 -1.464 1.00 0.00 S ATOM 265 CE MET A 20 -9.088 -2.762 -0.330 1.00 0.00 C ATOM 0 H MET A 20 -9.639 -2.478 -5.818 1.00 0.00 H new ATOM 0 HA MET A 20 -11.428 -0.891 -4.138 1.00 0.00 H new ATOM 0 HB2 MET A 20 -8.903 -2.491 -3.778 1.00 0.00 H new ATOM 0 HB3 MET A 20 -9.270 -1.234 -2.614 1.00 0.00 H new ATOM 0 HG2 MET A 20 -11.401 -2.283 -2.065 1.00 0.00 H new ATOM 0 HG3 MET A 20 -11.198 -3.465 -3.342 1.00 0.00 H new ATOM 0 HE1 MET A 20 -9.195 -3.125 0.692 1.00 0.00 H new ATOM 0 HE2 MET A 20 -8.031 -2.626 -0.558 1.00 0.00 H new ATOM 0 HE3 MET A 20 -9.607 -1.809 -0.433 1.00 0.00 H new ATOM 275 N CYS A 21 -10.314 1.314 -4.197 1.00 0.00 N ATOM 276 CA CYS A 21 -9.729 2.645 -4.320 1.00 0.00 C ATOM 277 C CYS A 21 -8.539 2.804 -3.380 1.00 0.00 C ATOM 278 O CYS A 21 -8.608 2.439 -2.206 1.00 0.00 O ATOM 279 CB CYS A 21 -10.779 3.716 -4.018 1.00 0.00 C ATOM 280 SG CYS A 21 -12.274 3.588 -5.027 1.00 0.00 S ATOM 0 H CYS A 21 -11.237 1.297 -3.763 1.00 0.00 H new ATOM 0 HA CYS A 21 -9.379 2.768 -5.345 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -11.057 3.651 -2.966 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -10.334 4.699 -4.170 1.00 0.00 H new ATOM 0 HG CYS A 21 -13.102 4.534 -4.697 1.00 0.00 H new ATOM 286 N PHE A 22 -7.446 3.350 -3.904 1.00 0.00 N ATOM 287 CA PHE A 22 -6.239 3.555 -3.112 1.00 0.00 C ATOM 288 C PHE A 22 -5.683 4.960 -3.323 1.00 0.00 C ATOM 289 O PHE A 22 -4.969 5.218 -4.292 1.00 0.00 O ATOM 290 CB PHE A 22 -5.179 2.514 -3.481 1.00 0.00 C ATOM 291 CG PHE A 22 -5.600 1.102 -3.191 1.00 0.00 C ATOM 292 CD1 PHE A 22 -5.480 0.577 -1.914 1.00 0.00 C ATOM 293 CD2 PHE A 22 -6.117 0.299 -4.195 1.00 0.00 C ATOM 294 CE1 PHE A 22 -5.866 -0.722 -1.645 1.00 0.00 C ATOM 295 CE2 PHE A 22 -6.505 -1.001 -3.932 1.00 0.00 C ATOM 296 CZ PHE A 22 -6.380 -1.512 -2.655 1.00 0.00 C ATOM 0 H PHE A 22 -7.372 3.658 -4.873 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.500 3.441 -2.060 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.946 2.605 -4.542 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.262 2.731 -2.933 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.080 1.190 -1.120 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.218 0.694 -5.195 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -5.766 -1.120 -0.646 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -6.905 -1.617 -4.724 1.00 0.00 H new ATOM 0 HZ PHE A 22 -6.684 -2.527 -2.446 1.00 0.00 H new ATOM 306 N SER A 23 -6.016 5.865 -2.409 1.00 0.00 N ATOM 307 CA SER A 23 -5.554 7.246 -2.496 1.00 0.00 C ATOM 308 C SER A 23 -4.152 7.313 -3.093 1.00 0.00 C ATOM 309 O SER A 23 -3.857 8.181 -3.914 1.00 0.00 O ATOM 310 CB SER A 23 -5.562 7.897 -1.111 1.00 0.00 C ATOM 311 OG SER A 23 -4.880 7.092 -0.165 1.00 0.00 O ATOM 0 H SER A 23 -6.604 5.667 -1.599 1.00 0.00 H new ATOM 0 HA SER A 23 -6.235 7.790 -3.150 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.091 8.879 -1.164 1.00 0.00 H new ATOM 0 HB3 SER A 23 -6.590 8.054 -0.785 1.00 0.00 H new ATOM 0 HG SER A 23 -4.898 7.531 0.711 1.00 0.00 H new ATOM 317 N GLN A 24 -3.292 6.390 -2.674 1.00 0.00 N ATOM 318 CA GLN A 24 -1.921 6.344 -3.167 1.00 0.00 C ATOM 319 C GLN A 24 -1.769 5.289 -4.259 1.00 0.00 C ATOM 320 O GLN A 24 -2.107 4.123 -4.059 1.00 0.00 O ATOM 321 CB GLN A 24 -0.953 6.050 -2.019 1.00 0.00 C ATOM 322 CG GLN A 24 -0.911 7.144 -0.965 1.00 0.00 C ATOM 323 CD GLN A 24 -0.093 8.344 -1.401 1.00 0.00 C ATOM 324 OE1 GLN A 24 -0.585 9.218 -2.114 1.00 0.00 O ATOM 325 NE2 GLN A 24 1.163 8.391 -0.974 1.00 0.00 N ATOM 0 H GLN A 24 -3.521 5.664 -1.995 1.00 0.00 H new ATOM 0 HA GLN A 24 -1.683 7.318 -3.593 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.239 5.111 -1.545 1.00 0.00 H new ATOM 0 HB3 GLN A 24 0.049 5.910 -2.426 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -1.928 7.465 -0.739 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -0.493 6.739 -0.043 1.00 0.00 H new ATOM 0 HE21 GLN A 24 1.529 7.644 -0.384 1.00 0.00 H new ATOM 0 HE22 GLN A 24 1.762 9.174 -1.236 1.00 0.00 H new ATOM 334 N ALA A 25 -1.259 5.708 -5.412 1.00 0.00 N ATOM 335 CA ALA A 25 -1.062 4.799 -6.534 1.00 0.00 C ATOM 336 C ALA A 25 -0.064 3.701 -6.182 1.00 0.00 C ATOM 337 O ALA A 25 -0.278 2.530 -6.498 1.00 0.00 O ATOM 338 CB ALA A 25 -0.592 5.568 -7.760 1.00 0.00 C ATOM 0 H ALA A 25 -0.975 6.671 -5.594 1.00 0.00 H new ATOM 0 HA ALA A 25 -2.018 4.327 -6.759 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.449 4.877 -8.590 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -1.341 6.312 -8.032 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.351 6.067 -7.537 1.00 0.00 H new ATOM 344 N SER A 26 1.027 4.086 -5.527 1.00 0.00 N ATOM 345 CA SER A 26 2.060 3.135 -5.136 1.00 0.00 C ATOM 346 C SER A 26 1.476 2.024 -4.268 1.00 0.00 C ATOM 347 O SER A 26 1.593 0.842 -4.591 1.00 0.00 O ATOM 348 CB SER A 26 3.183 3.850 -4.383 1.00 0.00 C ATOM 349 OG SER A 26 3.997 4.597 -5.269 1.00 0.00 O ATOM 0 H SER A 26 1.218 5.051 -5.256 1.00 0.00 H new ATOM 0 HA SER A 26 2.468 2.687 -6.042 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.756 4.513 -3.631 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.793 3.118 -3.853 1.00 0.00 H new ATOM 0 HG SER A 26 4.706 5.046 -4.762 1.00 0.00 H new ATOM 355 N SER A 27 0.846 2.415 -3.164 1.00 0.00 N ATOM 356 CA SER A 27 0.246 1.454 -2.246 1.00 0.00 C ATOM 357 C SER A 27 -0.501 0.365 -3.011 1.00 0.00 C ATOM 358 O SER A 27 -0.395 -0.820 -2.691 1.00 0.00 O ATOM 359 CB SER A 27 -0.709 2.163 -1.284 1.00 0.00 C ATOM 360 OG SER A 27 0.004 2.819 -0.250 1.00 0.00 O ATOM 0 H SER A 27 0.738 3.390 -2.884 1.00 0.00 H new ATOM 0 HA SER A 27 1.047 0.987 -1.673 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.311 2.888 -1.832 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.399 1.438 -0.851 1.00 0.00 H new ATOM 0 HG SER A 27 -0.628 3.266 0.351 1.00 0.00 H new ATOM 366 N LEU A 28 -1.257 0.775 -4.024 1.00 0.00 N ATOM 367 CA LEU A 28 -2.022 -0.164 -4.836 1.00 0.00 C ATOM 368 C LEU A 28 -1.096 -1.112 -5.591 1.00 0.00 C ATOM 369 O LEU A 28 -1.314 -2.324 -5.612 1.00 0.00 O ATOM 370 CB LEU A 28 -2.912 0.593 -5.824 1.00 0.00 C ATOM 371 CG LEU A 28 -3.510 -0.237 -6.961 1.00 0.00 C ATOM 372 CD1 LEU A 28 -4.667 -1.083 -6.453 1.00 0.00 C ATOM 373 CD2 LEU A 28 -3.965 0.666 -8.098 1.00 0.00 C ATOM 0 H LEU A 28 -1.356 1.751 -4.302 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.650 -0.755 -4.169 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.729 1.052 -5.268 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.328 1.403 -6.261 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.738 -0.906 -7.342 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.080 -1.667 -7.276 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.311 -1.756 -5.674 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.441 -0.433 -6.045 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.388 0.059 -8.898 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.721 1.360 -7.731 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.112 1.227 -8.480 1.00 0.00 H new ATOM 385 N ARG A 29 -0.061 -0.552 -6.209 1.00 0.00 N ATOM 386 CA ARG A 29 0.899 -1.348 -6.965 1.00 0.00 C ATOM 387 C ARG A 29 1.307 -2.594 -6.184 1.00 0.00 C ATOM 388 O ARG A 29 1.377 -3.692 -6.738 1.00 0.00 O ATOM 389 CB ARG A 29 2.137 -0.513 -7.296 1.00 0.00 C ATOM 390 CG ARG A 29 1.862 0.627 -8.263 1.00 0.00 C ATOM 391 CD ARG A 29 1.680 0.119 -9.685 1.00 0.00 C ATOM 392 NE ARG A 29 2.860 -0.594 -10.167 1.00 0.00 N ATOM 393 CZ ARG A 29 2.887 -1.293 -11.295 1.00 0.00 C ATOM 394 NH1 ARG A 29 1.803 -1.373 -12.055 1.00 0.00 N ATOM 395 NH2 ARG A 29 3.999 -1.915 -11.666 1.00 0.00 N ATOM 0 H ARG A 29 0.134 0.449 -6.201 1.00 0.00 H new ATOM 0 HA ARG A 29 0.422 -1.662 -7.893 1.00 0.00 H new ATOM 0 HB2 ARG A 29 2.546 -0.104 -6.372 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.900 -1.164 -7.722 1.00 0.00 H new ATOM 0 HG2 ARG A 29 0.966 1.163 -7.950 1.00 0.00 H new ATOM 0 HG3 ARG A 29 2.687 1.339 -8.232 1.00 0.00 H new ATOM 0 HD2 ARG A 29 0.815 -0.543 -9.725 1.00 0.00 H new ATOM 0 HD3 ARG A 29 1.469 0.960 -10.346 1.00 0.00 H new ATOM 0 HE ARG A 29 3.711 -0.552 -9.606 1.00 0.00 H new ATOM 0 HH11 ARG A 29 0.946 -0.897 -11.773 1.00 0.00 H new ATOM 0 HH12 ARG A 29 1.826 -1.911 -12.921 1.00 0.00 H new ATOM 0 HH21 ARG A 29 4.835 -1.856 -11.084 1.00 0.00 H new ATOM 0 HH22 ARG A 29 4.018 -2.452 -12.533 1.00 0.00 H new ATOM 409 N LEU A 30 1.575 -2.416 -4.895 1.00 0.00 N ATOM 410 CA LEU A 30 1.977 -3.526 -4.037 1.00 0.00 C ATOM 411 C LEU A 30 0.774 -4.385 -3.660 1.00 0.00 C ATOM 412 O LEU A 30 0.858 -5.613 -3.639 1.00 0.00 O ATOM 413 CB LEU A 30 2.658 -2.998 -2.773 1.00 0.00 C ATOM 414 CG LEU A 30 4.104 -2.528 -2.937 1.00 0.00 C ATOM 415 CD1 LEU A 30 4.990 -3.676 -3.396 1.00 0.00 C ATOM 416 CD2 LEU A 30 4.180 -1.368 -3.918 1.00 0.00 C ATOM 0 H LEU A 30 1.521 -1.514 -4.421 1.00 0.00 H new ATOM 0 HA LEU A 30 2.683 -4.145 -4.591 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.068 -2.167 -2.387 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.636 -3.783 -2.017 1.00 0.00 H new ATOM 0 HG LEU A 30 4.465 -2.182 -1.968 1.00 0.00 H new ATOM 0 HD11 LEU A 30 6.015 -3.322 -3.507 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.960 -4.476 -2.657 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.630 -4.053 -4.353 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.216 -1.047 -4.022 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.800 -1.687 -4.888 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.578 -0.538 -3.547 1.00 0.00 H new ATOM 428 N HIS A 31 -0.344 -3.731 -3.364 1.00 0.00 N ATOM 429 CA HIS A 31 -1.565 -4.435 -2.989 1.00 0.00 C ATOM 430 C HIS A 31 -1.934 -5.480 -4.039 1.00 0.00 C ATOM 431 O HIS A 31 -2.211 -6.632 -3.709 1.00 0.00 O ATOM 432 CB HIS A 31 -2.717 -3.445 -2.813 1.00 0.00 C ATOM 433 CG HIS A 31 -4.069 -4.058 -3.007 1.00 0.00 C ATOM 434 ND1 HIS A 31 -4.862 -4.480 -1.961 1.00 0.00 N ATOM 435 CD2 HIS A 31 -4.770 -4.318 -4.136 1.00 0.00 C ATOM 436 CE1 HIS A 31 -5.990 -4.975 -2.437 1.00 0.00 C ATOM 437 NE2 HIS A 31 -5.960 -4.887 -3.755 1.00 0.00 N ATOM 0 H HIS A 31 -0.430 -2.715 -3.376 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.385 -4.944 -2.042 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.664 -3.012 -1.814 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.593 -2.627 -3.522 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.452 -4.115 -5.148 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -6.799 -5.382 -1.849 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -6.700 -5.192 -4.387 1.00 0.00 H new ATOM 445 N GLN A 32 -1.934 -5.067 -5.303 1.00 0.00 N ATOM 446 CA GLN A 32 -2.270 -5.967 -6.399 1.00 0.00 C ATOM 447 C GLN A 32 -1.715 -7.365 -6.145 1.00 0.00 C ATOM 448 O GLN A 32 -2.263 -8.357 -6.624 1.00 0.00 O ATOM 449 CB GLN A 32 -1.724 -5.422 -7.720 1.00 0.00 C ATOM 450 CG GLN A 32 -2.439 -4.170 -8.203 1.00 0.00 C ATOM 451 CD GLN A 32 -1.544 -3.270 -9.032 1.00 0.00 C ATOM 452 OE1 GLN A 32 -0.319 -3.396 -9.004 1.00 0.00 O ATOM 453 NE2 GLN A 32 -2.152 -2.356 -9.779 1.00 0.00 N ATOM 0 H GLN A 32 -1.705 -4.116 -5.592 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.356 -6.032 -6.462 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.663 -5.202 -7.602 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.806 -6.195 -8.484 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -3.307 -4.458 -8.796 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.811 -3.614 -7.343 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -3.170 -2.286 -9.772 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.601 -1.724 -10.360 1.00 0.00 H new ATOM 462 N ASN A 33 -0.624 -7.435 -5.389 1.00 0.00 N ATOM 463 CA ASN A 33 0.005 -8.712 -5.072 1.00 0.00 C ATOM 464 C ASN A 33 -1.010 -9.688 -4.485 1.00 0.00 C ATOM 465 O ASN A 33 -1.094 -10.842 -4.907 1.00 0.00 O ATOM 466 CB ASN A 33 1.158 -8.506 -4.088 1.00 0.00 C ATOM 467 CG ASN A 33 2.207 -7.548 -4.619 1.00 0.00 C ATOM 468 OD1 ASN A 33 2.176 -7.161 -5.788 1.00 0.00 O ATOM 469 ND2 ASN A 33 3.143 -7.160 -3.760 1.00 0.00 N ATOM 0 H ASN A 33 -0.157 -6.623 -4.985 1.00 0.00 H new ATOM 0 HA ASN A 33 0.396 -9.135 -5.997 1.00 0.00 H new ATOM 0 HB2 ASN A 33 0.764 -8.124 -3.146 1.00 0.00 H new ATOM 0 HB3 ASN A 33 1.624 -9.467 -3.872 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.875 -6.516 -4.060 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.130 -7.506 -2.801 1.00 0.00 H new ATOM 476 N VAL A 34 -1.781 -9.218 -3.510 1.00 0.00 N ATOM 477 CA VAL A 34 -2.792 -10.047 -2.866 1.00 0.00 C ATOM 478 C VAL A 34 -3.515 -10.921 -3.884 1.00 0.00 C ATOM 479 O VAL A 34 -4.005 -12.002 -3.555 1.00 0.00 O ATOM 480 CB VAL A 34 -3.827 -9.189 -2.115 1.00 0.00 C ATOM 481 CG1 VAL A 34 -3.133 -8.230 -1.160 1.00 0.00 C ATOM 482 CG2 VAL A 34 -4.706 -8.433 -3.099 1.00 0.00 C ATOM 0 H VAL A 34 -1.724 -8.266 -3.148 1.00 0.00 H new ATOM 0 HA VAL A 34 -2.271 -10.683 -2.150 1.00 0.00 H new ATOM 0 HB VAL A 34 -4.465 -9.850 -1.528 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -3.880 -7.632 -0.638 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.551 -8.797 -0.434 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.470 -7.572 -1.723 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.432 -7.832 -2.551 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.086 -7.781 -3.715 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -5.231 -9.143 -3.738 1.00 0.00 H new ATOM 492 N HIS A 35 -3.579 -10.447 -5.124 1.00 0.00 N ATOM 493 CA HIS A 35 -4.242 -11.186 -6.193 1.00 0.00 C ATOM 494 C HIS A 35 -3.268 -12.137 -6.881 1.00 0.00 C ATOM 495 O HIS A 35 -3.362 -12.374 -8.085 1.00 0.00 O ATOM 496 CB HIS A 35 -4.838 -10.219 -7.217 1.00 0.00 C ATOM 497 CG HIS A 35 -5.844 -9.275 -6.634 1.00 0.00 C ATOM 498 ND1 HIS A 35 -7.095 -9.674 -6.214 1.00 0.00 N ATOM 499 CD2 HIS A 35 -5.778 -7.943 -6.402 1.00 0.00 C ATOM 500 CE1 HIS A 35 -7.756 -8.629 -5.749 1.00 0.00 C ATOM 501 NE2 HIS A 35 -6.978 -7.566 -5.852 1.00 0.00 N ATOM 0 H HIS A 35 -3.180 -9.554 -5.414 1.00 0.00 H new ATOM 0 HA HIS A 35 -5.045 -11.775 -5.750 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -4.032 -9.643 -7.672 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -5.310 -10.793 -8.015 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -7.454 -10.628 -6.256 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -4.938 -7.297 -6.611 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.760 -8.641 -5.352 1.00 0.00 H new