USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 251 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 THR OG1 : rot -91:sc= 0.0618 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 HIS : no HD1:sc= -0.418 X(o=-0.42,f=-0.059) USER MOD Single : A 21 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0775) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 38 HIS : no HE2:sc= 1.06 K(o=1.1,f=-4.9!) USER MOD ----------------------------------------------------------------- ATOM 137 N GLY A 10 -2.916 -25.020 -0.980 1.00 0.00 N ATOM 138 CA GLY A 10 -3.776 -24.051 -1.623 1.00 0.00 C ATOM 139 C GLY A 10 -4.265 -23.001 -0.646 1.00 0.00 C ATOM 140 O GLY A 10 -4.598 -21.885 -1.041 1.00 0.00 O ATOM 0 HA2 GLY A 10 -3.235 -23.567 -2.437 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.631 -24.561 -2.067 1.00 0.00 H new ATOM 144 N ILE A 11 -4.303 -23.358 0.640 1.00 0.00 N ATOM 145 CA ILE A 11 -4.748 -22.429 1.670 1.00 0.00 C ATOM 146 C ILE A 11 -3.668 -21.393 1.961 1.00 0.00 C ATOM 147 O ILE A 11 -3.892 -20.191 1.823 1.00 0.00 O ATOM 148 CB ILE A 11 -5.107 -23.163 2.976 1.00 0.00 C ATOM 149 CG1 ILE A 11 -6.050 -24.333 2.687 1.00 0.00 C ATOM 150 CG2 ILE A 11 -5.738 -22.199 3.971 1.00 0.00 C ATOM 151 CD1 ILE A 11 -6.373 -25.164 3.909 1.00 0.00 C ATOM 0 H ILE A 11 -4.032 -24.278 0.987 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.641 -21.932 1.291 1.00 0.00 H new ATOM 0 HB ILE A 11 -4.192 -23.559 3.416 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.978 -23.946 2.265 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -5.599 -24.975 1.930 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -5.986 -22.733 4.888 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -5.035 -21.397 4.197 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -6.646 -21.775 3.541 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -7.046 -25.975 3.630 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -5.453 -25.581 4.319 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -6.853 -24.536 4.659 1.00 0.00 H new ATOM 163 N THR A 12 -2.495 -21.872 2.359 1.00 0.00 N ATOM 164 CA THR A 12 -1.374 -20.992 2.665 1.00 0.00 C ATOM 165 C THR A 12 -0.907 -20.252 1.416 1.00 0.00 C ATOM 166 O THR A 12 -0.842 -19.023 1.400 1.00 0.00 O ATOM 167 CB THR A 12 -0.215 -21.795 3.258 1.00 0.00 C ATOM 168 OG1 THR A 12 -0.214 -23.120 2.754 1.00 0.00 O ATOM 169 CG2 THR A 12 -0.257 -21.879 4.768 1.00 0.00 C ATOM 0 H THR A 12 -2.296 -22.865 2.477 1.00 0.00 H new ATOM 0 HA THR A 12 -1.711 -20.258 3.397 1.00 0.00 H new ATOM 0 HB THR A 12 0.688 -21.260 2.965 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.741 -23.696 3.346 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.593 -22.462 5.124 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.210 -20.875 5.190 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.184 -22.361 5.080 1.00 0.00 H new ATOM 177 N GLU A 13 -0.580 -21.007 0.371 1.00 0.00 N ATOM 178 CA GLU A 13 -0.115 -20.421 -0.881 1.00 0.00 C ATOM 179 C GLU A 13 -1.208 -19.582 -1.537 1.00 0.00 C ATOM 180 O GLU A 13 -0.919 -18.621 -2.250 1.00 0.00 O ATOM 181 CB GLU A 13 0.347 -21.517 -1.843 1.00 0.00 C ATOM 182 CG GLU A 13 1.320 -21.026 -2.903 1.00 0.00 C ATOM 183 CD GLU A 13 1.369 -21.935 -4.114 1.00 0.00 C ATOM 184 OE1 GLU A 13 1.175 -23.158 -3.947 1.00 0.00 O ATOM 185 OE2 GLU A 13 1.603 -21.426 -5.230 1.00 0.00 O ATOM 0 H GLU A 13 -0.629 -22.026 0.367 1.00 0.00 H new ATOM 0 HA GLU A 13 0.727 -19.768 -0.651 1.00 0.00 H new ATOM 0 HB2 GLU A 13 0.819 -22.316 -1.271 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -0.525 -21.949 -2.334 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.033 -20.023 -3.218 1.00 0.00 H new ATOM 0 HG3 GLU A 13 2.317 -20.951 -2.469 1.00 0.00 H new ATOM 192 N GLY A 14 -2.461 -19.950 -1.295 1.00 0.00 N ATOM 193 CA GLY A 14 -3.572 -19.217 -1.873 1.00 0.00 C ATOM 194 C GLY A 14 -3.750 -17.848 -1.250 1.00 0.00 C ATOM 195 O GLY A 14 -3.649 -16.829 -1.932 1.00 0.00 O ATOM 0 H GLY A 14 -2.727 -20.742 -0.710 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -3.412 -19.107 -2.945 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -4.489 -19.793 -1.745 1.00 0.00 H new ATOM 199 N GLU A 15 -4.011 -17.825 0.052 1.00 0.00 N ATOM 200 CA GLU A 15 -4.198 -16.571 0.771 1.00 0.00 C ATOM 201 C GLU A 15 -2.922 -15.742 0.739 1.00 0.00 C ATOM 202 O GLU A 15 -2.959 -14.531 0.525 1.00 0.00 O ATOM 203 CB GLU A 15 -4.608 -16.845 2.221 1.00 0.00 C ATOM 204 CG GLU A 15 -4.836 -15.583 3.036 1.00 0.00 C ATOM 205 CD GLU A 15 -5.315 -15.877 4.444 1.00 0.00 C ATOM 206 OE1 GLU A 15 -5.112 -17.016 4.915 1.00 0.00 O ATOM 207 OE2 GLU A 15 -5.890 -14.967 5.078 1.00 0.00 O ATOM 0 H GLU A 15 -4.098 -18.660 0.631 1.00 0.00 H new ATOM 0 HA GLU A 15 -4.992 -16.009 0.280 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -5.521 -17.441 2.226 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -3.834 -17.444 2.702 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.908 -15.013 3.083 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -5.570 -14.956 2.530 1.00 0.00 H new ATOM 214 N ALA A 16 -1.790 -16.407 0.945 1.00 0.00 N ATOM 215 CA ALA A 16 -0.497 -15.736 0.932 1.00 0.00 C ATOM 216 C ALA A 16 -0.244 -15.072 -0.417 1.00 0.00 C ATOM 217 O ALA A 16 0.345 -13.994 -0.489 1.00 0.00 O ATOM 218 CB ALA A 16 0.612 -16.728 1.249 1.00 0.00 C ATOM 0 H ALA A 16 -1.743 -17.410 1.123 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.505 -14.960 1.697 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.574 -16.215 1.236 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.444 -17.159 2.236 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.615 -17.522 0.502 1.00 0.00 H new ATOM 224 N LYS A 17 -0.692 -15.726 -1.482 1.00 0.00 N ATOM 225 CA LYS A 17 -0.517 -15.207 -2.832 1.00 0.00 C ATOM 226 C LYS A 17 -1.400 -13.986 -3.070 1.00 0.00 C ATOM 227 O LYS A 17 -0.903 -12.877 -3.270 1.00 0.00 O ATOM 228 CB LYS A 17 -0.840 -16.294 -3.859 1.00 0.00 C ATOM 229 CG LYS A 17 -0.691 -15.836 -5.301 1.00 0.00 C ATOM 230 CD LYS A 17 0.771 -15.705 -5.694 1.00 0.00 C ATOM 231 CE LYS A 17 1.366 -17.050 -6.083 1.00 0.00 C ATOM 232 NZ LYS A 17 2.842 -17.082 -5.887 1.00 0.00 N ATOM 0 H LYS A 17 -1.181 -16.620 -1.436 1.00 0.00 H new ATOM 0 HA LYS A 17 0.523 -14.902 -2.946 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.185 -17.148 -3.689 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.862 -16.639 -3.700 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -1.185 -16.547 -5.963 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -1.192 -14.877 -5.433 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.864 -15.010 -6.528 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.336 -15.283 -4.863 1.00 0.00 H new ATOM 0 HE2 LYS A 17 0.904 -17.837 -5.488 1.00 0.00 H new ATOM 0 HE3 LYS A 17 1.134 -17.261 -7.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 3.209 -18.015 -6.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 3.286 -16.348 -6.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.063 -16.906 -4.886 1.00 0.00 H new ATOM 246 N GLU A 18 -2.712 -14.199 -3.053 1.00 0.00 N ATOM 247 CA GLU A 18 -3.668 -13.118 -3.271 1.00 0.00 C ATOM 248 C GLU A 18 -3.426 -11.963 -2.303 1.00 0.00 C ATOM 249 O GLU A 18 -3.343 -10.808 -2.713 1.00 0.00 O ATOM 250 CB GLU A 18 -5.099 -13.637 -3.113 1.00 0.00 C ATOM 251 CG GLU A 18 -6.162 -12.588 -3.394 1.00 0.00 C ATOM 252 CD GLU A 18 -7.569 -13.147 -3.312 1.00 0.00 C ATOM 253 OE1 GLU A 18 -8.120 -13.207 -2.193 1.00 0.00 O ATOM 254 OE2 GLU A 18 -8.120 -13.525 -4.368 1.00 0.00 O ATOM 0 H GLU A 18 -3.138 -15.111 -2.890 1.00 0.00 H new ATOM 0 HA GLU A 18 -3.529 -12.748 -4.287 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -5.247 -14.481 -3.787 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -5.230 -14.012 -2.098 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -6.058 -11.770 -2.681 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -5.999 -12.168 -4.387 1.00 0.00 H new ATOM 261 N PHE A 19 -3.320 -12.286 -1.021 1.00 0.00 N ATOM 262 CA PHE A 19 -3.095 -11.278 0.010 1.00 0.00 C ATOM 263 C PHE A 19 -1.804 -10.505 -0.239 1.00 0.00 C ATOM 264 O PHE A 19 -1.750 -9.294 -0.036 1.00 0.00 O ATOM 265 CB PHE A 19 -3.047 -11.936 1.390 1.00 0.00 C ATOM 266 CG PHE A 19 -3.007 -10.950 2.523 1.00 0.00 C ATOM 267 CD1 PHE A 19 -1.865 -10.205 2.771 1.00 0.00 C ATOM 268 CD2 PHE A 19 -4.112 -10.766 3.338 1.00 0.00 C ATOM 269 CE1 PHE A 19 -1.825 -9.297 3.811 1.00 0.00 C ATOM 270 CE2 PHE A 19 -4.078 -9.859 4.380 1.00 0.00 C ATOM 271 CZ PHE A 19 -2.933 -9.123 4.617 1.00 0.00 C ATOM 0 H PHE A 19 -3.386 -13.241 -0.668 1.00 0.00 H new ATOM 0 HA PHE A 19 -3.926 -10.573 -0.027 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.920 -12.578 1.508 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -2.169 -12.579 1.447 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.996 -10.336 2.143 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -5.010 -11.338 3.157 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.928 -8.724 3.994 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -4.946 -9.726 5.009 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.904 -8.413 5.431 1.00 0.00 H new ATOM 281 N HIS A 20 -0.763 -11.207 -0.675 1.00 0.00 N ATOM 282 CA HIS A 20 0.522 -10.571 -0.943 1.00 0.00 C ATOM 283 C HIS A 20 0.401 -9.542 -2.065 1.00 0.00 C ATOM 284 O HIS A 20 0.717 -8.366 -1.878 1.00 0.00 O ATOM 285 CB HIS A 20 1.574 -11.622 -1.307 1.00 0.00 C ATOM 286 CG HIS A 20 2.909 -11.041 -1.659 1.00 0.00 C ATOM 287 ND1 HIS A 20 3.858 -11.721 -2.393 1.00 0.00 N ATOM 288 CD2 HIS A 20 3.452 -9.833 -1.376 1.00 0.00 C ATOM 289 CE1 HIS A 20 4.926 -10.959 -2.544 1.00 0.00 C ATOM 290 NE2 HIS A 20 4.705 -9.807 -1.937 1.00 0.00 N ATOM 0 H HIS A 20 -0.783 -12.212 -0.850 1.00 0.00 H new ATOM 0 HA HIS A 20 0.836 -10.055 -0.036 1.00 0.00 H new ATOM 0 HB2 HIS A 20 1.696 -12.307 -0.468 1.00 0.00 H new ATOM 0 HB3 HIS A 20 1.210 -12.211 -2.149 1.00 0.00 H new ATOM 0 HD2 HIS A 20 2.986 -9.038 -0.813 1.00 0.00 H new ATOM 0 HE1 HIS A 20 5.827 -11.231 -3.074 1.00 0.00 H new ATOM 0 HE2 HIS A 20 5.359 -9.025 -1.892 1.00 0.00 H new ATOM 299 N LYS A 21 -0.052 -9.992 -3.230 1.00 0.00 N ATOM 300 CA LYS A 21 -0.207 -9.110 -4.382 1.00 0.00 C ATOM 301 C LYS A 21 -1.189 -7.981 -4.085 1.00 0.00 C ATOM 302 O LYS A 21 -0.870 -6.805 -4.267 1.00 0.00 O ATOM 303 CB LYS A 21 -0.685 -9.908 -5.597 1.00 0.00 C ATOM 304 CG LYS A 21 -0.532 -9.161 -6.912 1.00 0.00 C ATOM 305 CD LYS A 21 -1.805 -8.419 -7.284 1.00 0.00 C ATOM 306 CE LYS A 21 -2.066 -8.475 -8.780 1.00 0.00 C ATOM 307 NZ LYS A 21 -0.931 -7.911 -9.564 1.00 0.00 N ATOM 0 H LYS A 21 -0.318 -10.961 -3.402 1.00 0.00 H new ATOM 0 HA LYS A 21 0.765 -8.668 -4.600 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -0.125 -10.842 -5.652 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.733 -10.172 -5.458 1.00 0.00 H new ATOM 0 HG2 LYS A 21 0.293 -8.453 -6.835 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.276 -9.865 -7.704 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -2.650 -8.854 -6.750 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -1.727 -7.379 -6.966 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -2.236 -9.509 -9.080 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -2.977 -7.922 -9.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -1.195 -7.858 -10.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -0.707 -6.957 -9.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -0.097 -8.523 -9.457 1.00 0.00 H new ATOM 321 N ILE A 22 -2.385 -8.344 -3.637 1.00 0.00 N ATOM 322 CA ILE A 22 -3.417 -7.368 -3.323 1.00 0.00 C ATOM 323 C ILE A 22 -2.942 -6.367 -2.273 1.00 0.00 C ATOM 324 O ILE A 22 -3.225 -5.173 -2.367 1.00 0.00 O ATOM 325 CB ILE A 22 -4.703 -8.062 -2.830 1.00 0.00 C ATOM 326 CG1 ILE A 22 -4.493 -8.693 -1.453 1.00 0.00 C ATOM 327 CG2 ILE A 22 -5.150 -9.113 -3.834 1.00 0.00 C ATOM 328 CD1 ILE A 22 -4.740 -7.738 -0.305 1.00 0.00 C ATOM 0 H ILE A 22 -2.663 -9.313 -3.483 1.00 0.00 H new ATOM 0 HA ILE A 22 -3.634 -6.827 -4.244 1.00 0.00 H new ATOM 0 HB ILE A 22 -5.484 -7.308 -2.738 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -5.158 -9.551 -1.350 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -3.473 -9.071 -1.387 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.059 -9.596 -3.475 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.347 -8.638 -4.795 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.365 -9.860 -3.953 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -4.572 -8.254 0.640 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -4.057 -6.892 -0.382 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.769 -7.379 -0.345 1.00 0.00 H new ATOM 340 N PHE A 23 -2.221 -6.862 -1.274 1.00 0.00 N ATOM 341 CA PHE A 23 -1.708 -6.008 -0.207 1.00 0.00 C ATOM 342 C PHE A 23 -0.728 -4.981 -0.760 1.00 0.00 C ATOM 343 O PHE A 23 -1.012 -3.785 -0.781 1.00 0.00 O ATOM 344 CB PHE A 23 -1.029 -6.850 0.875 1.00 0.00 C ATOM 345 CG PHE A 23 -0.455 -6.036 2.000 1.00 0.00 C ATOM 346 CD1 PHE A 23 0.825 -5.512 1.911 1.00 0.00 C ATOM 347 CD2 PHE A 23 -1.197 -5.793 3.145 1.00 0.00 C ATOM 348 CE1 PHE A 23 1.355 -4.762 2.944 1.00 0.00 C ATOM 349 CE2 PHE A 23 -0.672 -5.045 4.181 1.00 0.00 C ATOM 350 CZ PHE A 23 0.605 -4.529 4.080 1.00 0.00 C ATOM 0 H PHE A 23 -1.978 -7.848 -1.180 1.00 0.00 H new ATOM 0 HA PHE A 23 -2.552 -5.479 0.236 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -1.753 -7.556 1.281 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -0.232 -7.437 0.419 1.00 0.00 H new ATOM 0 HD1 PHE A 23 1.415 -5.692 1.024 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -2.197 -6.193 3.228 1.00 0.00 H new ATOM 0 HE1 PHE A 23 2.354 -4.359 2.863 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -1.260 -4.864 5.069 1.00 0.00 H new ATOM 0 HZ PHE A 23 1.017 -3.944 4.889 1.00 0.00 H new ATOM 360 N THR A 24 0.429 -5.460 -1.204 1.00 0.00 N ATOM 361 CA THR A 24 1.462 -4.591 -1.751 1.00 0.00 C ATOM 362 C THR A 24 0.886 -3.647 -2.808 1.00 0.00 C ATOM 363 O THR A 24 1.117 -2.439 -2.765 1.00 0.00 O ATOM 364 CB THR A 24 2.599 -5.444 -2.333 1.00 0.00 C ATOM 365 OG1 THR A 24 3.850 -4.997 -1.851 1.00 0.00 O ATOM 366 CG2 THR A 24 2.665 -5.452 -3.848 1.00 0.00 C ATOM 0 H THR A 24 0.675 -6.450 -1.195 1.00 0.00 H new ATOM 0 HA THR A 24 1.862 -3.972 -0.948 1.00 0.00 H new ATOM 0 HB THR A 24 2.378 -6.460 -2.006 1.00 0.00 H new ATOM 0 HG1 THR A 24 4.564 -5.552 -2.230 1.00 0.00 H new ATOM 0 HG21 THR A 24 3.496 -6.078 -4.173 1.00 0.00 H new ATOM 0 HG22 THR A 24 1.733 -5.848 -4.251 1.00 0.00 H new ATOM 0 HG23 THR A 24 2.814 -4.435 -4.211 1.00 0.00 H new ATOM 374 N SER A 25 0.134 -4.204 -3.752 1.00 0.00 N ATOM 375 CA SER A 25 -0.476 -3.410 -4.813 1.00 0.00 C ATOM 376 C SER A 25 -1.264 -2.239 -4.234 1.00 0.00 C ATOM 377 O SER A 25 -1.017 -1.081 -4.570 1.00 0.00 O ATOM 378 CB SER A 25 -1.395 -4.285 -5.667 1.00 0.00 C ATOM 379 OG SER A 25 -2.020 -3.525 -6.688 1.00 0.00 O ATOM 0 H SER A 25 -0.068 -5.203 -3.804 1.00 0.00 H new ATOM 0 HA SER A 25 0.322 -3.012 -5.439 1.00 0.00 H new ATOM 0 HB2 SER A 25 -0.819 -5.095 -6.114 1.00 0.00 H new ATOM 0 HB3 SER A 25 -2.155 -4.745 -5.035 1.00 0.00 H new ATOM 0 HG SER A 25 -2.601 -4.108 -7.221 1.00 0.00 H new ATOM 385 N SER A 26 -2.216 -2.555 -3.363 1.00 0.00 N ATOM 386 CA SER A 26 -3.052 -1.539 -2.734 1.00 0.00 C ATOM 387 C SER A 26 -2.215 -0.518 -1.965 1.00 0.00 C ATOM 388 O SER A 26 -2.500 0.674 -1.997 1.00 0.00 O ATOM 389 CB SER A 26 -4.061 -2.197 -1.791 1.00 0.00 C ATOM 390 OG SER A 26 -4.722 -1.229 -0.994 1.00 0.00 O ATOM 0 H SER A 26 -2.428 -3.510 -3.076 1.00 0.00 H new ATOM 0 HA SER A 26 -3.583 -1.011 -3.526 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.794 -2.757 -2.372 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.549 -2.913 -1.148 1.00 0.00 H new ATOM 0 HG SER A 26 -5.362 -1.675 -0.401 1.00 0.00 H new ATOM 396 N ILE A 27 -1.192 -0.988 -1.266 1.00 0.00 N ATOM 397 CA ILE A 27 -0.339 -0.100 -0.482 1.00 0.00 C ATOM 398 C ILE A 27 0.362 0.928 -1.366 1.00 0.00 C ATOM 399 O ILE A 27 0.423 2.107 -1.033 1.00 0.00 O ATOM 400 CB ILE A 27 0.719 -0.897 0.315 1.00 0.00 C ATOM 401 CG1 ILE A 27 0.041 -1.761 1.380 1.00 0.00 C ATOM 402 CG2 ILE A 27 1.730 0.041 0.965 1.00 0.00 C ATOM 403 CD1 ILE A 27 -0.893 -0.984 2.280 1.00 0.00 C ATOM 0 H ILE A 27 -0.932 -1.973 -1.224 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.990 0.424 0.217 1.00 0.00 H new ATOM 0 HB ILE A 27 1.251 -1.546 -0.381 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -0.519 -2.557 0.889 1.00 0.00 H new ATOM 0 HG13 ILE A 27 0.807 -2.240 1.990 1.00 0.00 H new ATOM 0 HG21 ILE A 27 2.464 -0.543 1.520 1.00 0.00 H new ATOM 0 HG22 ILE A 27 2.236 0.621 0.194 1.00 0.00 H new ATOM 0 HG23 ILE A 27 1.213 0.717 1.647 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -1.339 -1.659 3.011 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -0.334 -0.205 2.799 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -1.680 -0.527 1.680 1.00 0.00 H new ATOM 415 N LEU A 28 0.901 0.473 -2.484 1.00 0.00 N ATOM 416 CA LEU A 28 1.607 1.359 -3.401 1.00 0.00 C ATOM 417 C LEU A 28 0.667 2.363 -4.060 1.00 0.00 C ATOM 418 O LEU A 28 0.885 3.568 -3.995 1.00 0.00 O ATOM 419 CB LEU A 28 2.327 0.536 -4.467 1.00 0.00 C ATOM 420 CG LEU A 28 3.115 -0.657 -3.927 1.00 0.00 C ATOM 421 CD1 LEU A 28 2.962 -1.859 -4.843 1.00 0.00 C ATOM 422 CD2 LEU A 28 4.580 -0.290 -3.755 1.00 0.00 C ATOM 0 H LEU A 28 0.865 -0.502 -2.781 1.00 0.00 H new ATOM 0 HA LEU A 28 2.336 1.925 -2.821 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.592 0.173 -5.185 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.009 1.189 -5.011 1.00 0.00 H new ATOM 0 HG LEU A 28 2.712 -0.924 -2.950 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.531 -2.698 -4.441 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.909 -2.133 -4.910 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.336 -1.610 -5.836 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.128 -1.150 -3.370 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.997 0.004 -4.718 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.667 0.540 -3.053 1.00 0.00 H new ATOM 434 N VAL A 29 -0.361 1.848 -4.715 1.00 0.00 N ATOM 435 CA VAL A 29 -1.328 2.649 -5.413 1.00 0.00 C ATOM 436 C VAL A 29 -2.239 3.432 -4.461 1.00 0.00 C ATOM 437 O VAL A 29 -2.364 4.644 -4.581 1.00 0.00 O ATOM 438 CB VAL A 29 -2.141 1.712 -6.328 1.00 0.00 C ATOM 439 CG1 VAL A 29 -3.628 1.814 -6.079 1.00 0.00 C ATOM 440 CG2 VAL A 29 -1.799 1.971 -7.777 1.00 0.00 C ATOM 0 H VAL A 29 -0.541 0.846 -4.772 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.811 3.404 -6.005 1.00 0.00 H new ATOM 0 HB VAL A 29 -1.862 0.687 -6.085 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -4.156 1.135 -6.748 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -3.843 1.545 -5.045 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -3.959 2.836 -6.264 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -2.380 1.303 -8.413 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -2.034 3.006 -8.027 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.736 1.792 -7.938 1.00 0.00 H new ATOM 450 N PHE A 30 -2.886 2.731 -3.537 1.00 0.00 N ATOM 451 CA PHE A 30 -3.801 3.364 -2.583 1.00 0.00 C ATOM 452 C PHE A 30 -3.085 4.370 -1.683 1.00 0.00 C ATOM 453 O PHE A 30 -3.637 5.417 -1.333 1.00 0.00 O ATOM 454 CB PHE A 30 -4.473 2.295 -1.723 1.00 0.00 C ATOM 455 CG PHE A 30 -5.824 2.699 -1.204 1.00 0.00 C ATOM 456 CD1 PHE A 30 -5.939 3.628 -0.183 1.00 0.00 C ATOM 457 CD2 PHE A 30 -6.978 2.148 -1.738 1.00 0.00 C ATOM 458 CE1 PHE A 30 -7.181 4.001 0.297 1.00 0.00 C ATOM 459 CE2 PHE A 30 -8.223 2.517 -1.263 1.00 0.00 C ATOM 460 CZ PHE A 30 -8.324 3.445 -0.244 1.00 0.00 C ATOM 0 H PHE A 30 -2.796 1.721 -3.425 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.551 3.907 -3.158 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -4.577 1.382 -2.309 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -3.825 2.060 -0.879 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.048 4.066 0.243 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -6.904 1.422 -2.534 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -7.257 4.726 1.094 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -9.115 2.081 -1.688 1.00 0.00 H new ATOM 0 HZ PHE A 30 -9.295 3.735 0.129 1.00 0.00 H new ATOM 470 N PHE A 31 -1.854 4.049 -1.319 1.00 0.00 N ATOM 471 CA PHE A 31 -1.056 4.919 -0.461 1.00 0.00 C ATOM 472 C PHE A 31 -0.152 5.809 -1.299 1.00 0.00 C ATOM 473 O PHE A 31 0.360 6.820 -0.819 1.00 0.00 O ATOM 474 CB PHE A 31 -0.226 4.097 0.527 1.00 0.00 C ATOM 475 CG PHE A 31 -0.164 4.698 1.902 1.00 0.00 C ATOM 476 CD1 PHE A 31 -1.307 4.802 2.679 1.00 0.00 C ATOM 477 CD2 PHE A 31 1.036 5.160 2.418 1.00 0.00 C ATOM 478 CE1 PHE A 31 -1.255 5.353 3.945 1.00 0.00 C ATOM 479 CE2 PHE A 31 1.094 5.712 3.684 1.00 0.00 C ATOM 480 CZ PHE A 31 -0.052 5.809 4.448 1.00 0.00 C ATOM 0 H PHE A 31 -1.382 3.191 -1.604 1.00 0.00 H new ATOM 0 HA PHE A 31 -1.737 5.551 0.108 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -0.647 3.094 0.596 1.00 0.00 H new ATOM 0 HB3 PHE A 31 0.787 3.992 0.139 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -2.250 4.448 2.290 1.00 0.00 H new ATOM 0 HD2 PHE A 31 1.936 5.088 1.825 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -2.153 5.427 4.540 1.00 0.00 H new ATOM 0 HE2 PHE A 31 2.036 6.067 4.076 1.00 0.00 H new ATOM 0 HZ PHE A 31 -0.008 6.241 5.437 1.00 0.00 H new ATOM 490 N GLY A 32 0.001 5.454 -2.571 1.00 0.00 N ATOM 491 CA GLY A 32 0.794 6.259 -3.466 1.00 0.00 C ATOM 492 C GLY A 32 -0.041 7.424 -3.920 1.00 0.00 C ATOM 493 O GLY A 32 0.422 8.562 -4.027 1.00 0.00 O ATOM 0 H GLY A 32 -0.412 4.622 -2.993 1.00 0.00 H new ATOM 0 HA2 GLY A 32 1.695 6.611 -2.963 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.118 5.668 -4.322 1.00 0.00 H new ATOM 497 N VAL A 33 -1.312 7.109 -4.140 1.00 0.00 N ATOM 498 CA VAL A 33 -2.301 8.073 -4.540 1.00 0.00 C ATOM 499 C VAL A 33 -2.685 8.943 -3.355 1.00 0.00 C ATOM 500 O VAL A 33 -2.757 10.152 -3.473 1.00 0.00 O ATOM 501 CB VAL A 33 -3.556 7.368 -5.063 1.00 0.00 C ATOM 502 CG1 VAL A 33 -3.234 6.503 -6.270 1.00 0.00 C ATOM 503 CG2 VAL A 33 -4.208 6.557 -3.961 1.00 0.00 C ATOM 0 H VAL A 33 -1.678 6.162 -4.041 1.00 0.00 H new ATOM 0 HA VAL A 33 -1.876 8.690 -5.332 1.00 0.00 H new ATOM 0 HB VAL A 33 -4.266 8.129 -5.387 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -4.143 6.014 -6.620 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -2.827 7.126 -7.066 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -2.500 5.747 -5.990 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -5.098 6.063 -4.351 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -3.506 5.806 -3.598 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -4.489 7.218 -3.141 1.00 0.00 H new ATOM 513 N ALA A 34 -2.927 8.296 -2.212 1.00 0.00 N ATOM 514 CA ALA A 34 -3.290 8.988 -0.985 1.00 0.00 C ATOM 515 C ALA A 34 -2.149 9.888 -0.533 1.00 0.00 C ATOM 516 O ALA A 34 -2.364 11.022 -0.105 1.00 0.00 O ATOM 517 CB ALA A 34 -3.638 7.985 0.104 1.00 0.00 C ATOM 0 H ALA A 34 -2.876 7.282 -2.117 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.166 9.607 -1.178 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -3.908 8.517 1.016 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -4.479 7.373 -0.221 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -2.777 7.345 0.298 1.00 0.00 H new ATOM 523 N ALA A 35 -0.927 9.372 -0.646 1.00 0.00 N ATOM 524 CA ALA A 35 0.259 10.125 -0.264 1.00 0.00 C ATOM 525 C ALA A 35 0.367 11.380 -1.115 1.00 0.00 C ATOM 526 O ALA A 35 0.405 12.495 -0.594 1.00 0.00 O ATOM 527 CB ALA A 35 1.504 9.265 -0.416 1.00 0.00 C ATOM 0 H ALA A 35 -0.735 8.435 -1.000 1.00 0.00 H new ATOM 0 HA ALA A 35 0.174 10.417 0.783 1.00 0.00 H new ATOM 0 HB1 ALA A 35 2.382 9.842 -0.127 1.00 0.00 H new ATOM 0 HB2 ALA A 35 1.420 8.387 0.224 1.00 0.00 H new ATOM 0 HB3 ALA A 35 1.603 8.949 -1.454 1.00 0.00 H new ATOM 533 N PHE A 36 0.386 11.191 -2.430 1.00 0.00 N ATOM 534 CA PHE A 36 0.456 12.315 -3.351 1.00 0.00 C ATOM 535 C PHE A 36 -0.856 13.094 -3.312 1.00 0.00 C ATOM 536 O PHE A 36 -0.888 14.295 -3.574 1.00 0.00 O ATOM 537 CB PHE A 36 0.737 11.827 -4.773 1.00 0.00 C ATOM 538 CG PHE A 36 2.173 11.453 -5.005 1.00 0.00 C ATOM 539 CD1 PHE A 36 2.775 10.459 -4.252 1.00 0.00 C ATOM 540 CD2 PHE A 36 2.922 12.097 -5.978 1.00 0.00 C ATOM 541 CE1 PHE A 36 4.096 10.113 -4.463 1.00 0.00 C ATOM 542 CE2 PHE A 36 4.243 11.756 -6.195 1.00 0.00 C ATOM 543 CZ PHE A 36 4.831 10.763 -5.436 1.00 0.00 C ATOM 0 H PHE A 36 0.354 10.275 -2.878 1.00 0.00 H new ATOM 0 HA PHE A 36 1.272 12.970 -3.045 1.00 0.00 H new ATOM 0 HB2 PHE A 36 0.106 10.963 -4.984 1.00 0.00 H new ATOM 0 HB3 PHE A 36 0.454 12.608 -5.479 1.00 0.00 H new ATOM 0 HD1 PHE A 36 2.205 9.948 -3.490 1.00 0.00 H new ATOM 0 HD2 PHE A 36 2.467 12.875 -6.574 1.00 0.00 H new ATOM 0 HE1 PHE A 36 4.553 9.336 -3.868 1.00 0.00 H new ATOM 0 HE2 PHE A 36 4.815 12.265 -6.957 1.00 0.00 H new ATOM 0 HZ PHE A 36 5.864 10.495 -5.603 1.00 0.00 H new ATOM 553 N ALA A 37 -1.936 12.391 -2.974 1.00 0.00 N ATOM 554 CA ALA A 37 -3.259 12.998 -2.888 1.00 0.00 C ATOM 555 C ALA A 37 -3.265 14.164 -1.906 1.00 0.00 C ATOM 556 O ALA A 37 -3.573 15.298 -2.273 1.00 0.00 O ATOM 557 CB ALA A 37 -4.281 11.948 -2.469 1.00 0.00 C ATOM 0 H ALA A 37 -1.918 11.395 -2.755 1.00 0.00 H new ATOM 0 HA ALA A 37 -3.525 13.387 -3.871 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -5.268 12.406 -2.406 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -4.300 11.145 -3.205 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -4.007 11.541 -1.496 1.00 0.00 H new ATOM 563 N HIS A 38 -2.921 13.876 -0.654 1.00 0.00 N ATOM 564 CA HIS A 38 -2.885 14.899 0.383 1.00 0.00 C ATOM 565 C HIS A 38 -1.723 15.859 0.155 1.00 0.00 C ATOM 566 O HIS A 38 -1.842 17.059 0.396 1.00 0.00 O ATOM 567 CB HIS A 38 -2.763 14.253 1.764 1.00 0.00 C ATOM 568 CG HIS A 38 -3.879 13.308 2.084 1.00 0.00 C ATOM 569 ND1 HIS A 38 -3.818 11.954 1.823 1.00 0.00 N ATOM 570 CD2 HIS A 38 -5.091 13.525 2.647 1.00 0.00 C ATOM 571 CE1 HIS A 38 -4.943 11.381 2.212 1.00 0.00 C ATOM 572 NE2 HIS A 38 -5.731 12.313 2.716 1.00 0.00 N ATOM 0 H HIS A 38 -2.663 12.942 -0.334 1.00 0.00 H new ATOM 0 HA HIS A 38 -3.817 15.463 0.336 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -1.816 13.717 1.823 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -2.733 15.037 2.521 1.00 0.00 H new ATOM 0 HD1 HIS A 38 -3.027 11.471 1.396 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -5.482 14.475 2.980 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -5.178 10.330 2.132 1.00 0.00 H new ATOM 581 N LEU A 39 -0.601 15.324 -0.315 1.00 0.00 N ATOM 582 CA LEU A 39 0.580 16.139 -0.577 1.00 0.00 C ATOM 583 C LEU A 39 0.331 17.118 -1.724 1.00 0.00 C ATOM 584 O LEU A 39 1.089 18.069 -1.913 1.00 0.00 O ATOM 585 CB LEU A 39 1.779 15.247 -0.904 1.00 0.00 C ATOM 586 CG LEU A 39 2.650 14.868 0.295 1.00 0.00 C ATOM 587 CD1 LEU A 39 1.847 14.060 1.303 1.00 0.00 C ATOM 588 CD2 LEU A 39 3.874 14.089 -0.163 1.00 0.00 C ATOM 0 H LEU A 39 -0.485 14.332 -0.522 1.00 0.00 H new ATOM 0 HA LEU A 39 0.797 16.714 0.323 1.00 0.00 H new ATOM 0 HB2 LEU A 39 1.415 14.333 -1.373 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.402 15.756 -1.639 1.00 0.00 H new ATOM 0 HG LEU A 39 2.987 15.784 0.781 1.00 0.00 H new ATOM 0 HD11 LEU A 39 2.483 13.799 2.149 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.001 14.652 1.653 1.00 0.00 H new ATOM 0 HD13 LEU A 39 1.481 13.149 0.830 1.00 0.00 H new ATOM 0 HD21 LEU A 39 4.483 13.827 0.702 1.00 0.00 H new ATOM 0 HD22 LEU A 39 3.557 13.179 -0.672 1.00 0.00 H new ATOM 0 HD23 LEU A 39 4.460 14.702 -0.847 1.00 0.00 H new ATOM 600 N LEU A 40 -0.734 16.881 -2.486 1.00 0.00 N ATOM 601 CA LEU A 40 -1.074 17.745 -3.610 1.00 0.00 C ATOM 602 C LEU A 40 -2.143 18.759 -3.214 1.00 0.00 C ATOM 603 O LEU A 40 -1.988 19.957 -3.440 1.00 0.00 O ATOM 604 CB LEU A 40 -1.564 16.906 -4.794 1.00 0.00 C ATOM 605 CG LEU A 40 -0.491 16.523 -5.817 1.00 0.00 C ATOM 606 CD1 LEU A 40 0.698 15.859 -5.135 1.00 0.00 C ATOM 607 CD2 LEU A 40 -1.076 15.603 -6.878 1.00 0.00 C ATOM 0 H LEU A 40 -1.374 16.099 -2.345 1.00 0.00 H new ATOM 0 HA LEU A 40 -0.176 18.288 -3.904 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -2.016 15.992 -4.408 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -2.351 17.458 -5.308 1.00 0.00 H new ATOM 0 HG LEU A 40 -0.140 17.435 -6.300 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.446 15.596 -5.883 1.00 0.00 H new ATOM 0 HD12 LEU A 40 1.134 16.548 -4.412 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.366 14.957 -4.622 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -0.301 15.339 -7.598 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -1.455 14.697 -6.405 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -1.891 16.112 -7.392 1.00 0.00 H new ATOM 619 N VAL A 41 -3.228 18.268 -2.624 1.00 0.00 N ATOM 620 CA VAL A 41 -4.326 19.128 -2.200 1.00 0.00 C ATOM 621 C VAL A 41 -3.928 19.994 -1.008 1.00 0.00 C ATOM 622 O VAL A 41 -4.424 21.109 -0.848 1.00 0.00 O ATOM 623 CB VAL A 41 -5.575 18.308 -1.829 1.00 0.00 C ATOM 624 CG1 VAL A 41 -6.220 17.727 -3.078 1.00 0.00 C ATOM 625 CG2 VAL A 41 -5.222 17.207 -0.839 1.00 0.00 C ATOM 0 H VAL A 41 -3.370 17.277 -2.429 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.561 19.772 -3.048 1.00 0.00 H new ATOM 0 HB VAL A 41 -6.294 18.973 -1.351 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -7.101 17.150 -2.798 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -6.513 18.537 -3.746 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -5.508 17.077 -3.587 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -6.119 16.640 -0.590 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -4.483 16.541 -1.284 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -4.811 17.651 0.068 1.00 0.00 H new